Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6636. 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 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 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=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.03704 1.55556 0. C -3.42736 0.90298 -1.16158 C -3.42707 3.61638 -1.16137 C -3.03693 2.9635 0.00013 H -2.5753 1.01003 0.8177 H -3.27306 -0.1704 -1.26381 H -3.2727 4.68979 -1.26326 H -2.57516 3.50881 0.81795 C -4.51771 1.48859 -2.02679 H -5.49135 1.12301 -1.6352 H -4.45511 1.10295 -3.06116 C -4.51754 3.03115 -2.02669 H -5.4911 3.39685 -1.63499 H -4.45488 3.41694 -3.061 C -1.81401 2.95952 -2.40806 C -0.03243 2.25958 -1.1244 C -1.81402 1.56015 -2.4083 H -2.14121 3.67431 -3.13872 H 1.01307 2.25959 -1.45707 H -0.19859 2.25943 -0.03919 H -2.14147 0.84556 -3.13903 O -0.68734 1.09543 -1.69644 O -0.6872 3.42396 -1.69612 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0892 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5101 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1422 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0892 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5101 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1419 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.086 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.3994 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0732 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0972 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4114 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0434 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8894 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1466 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.1261 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.0057 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.5271 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 115.5097 calculate D2E/DX2 analytically ! ! A8 A(6,2,17) 98.1061 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.2429 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.1226 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 120.0045 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.5332 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 115.5094 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 98.1079 calculate D2E/DX2 analytically ! ! A15 A(12,3,15) 95.2471 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0442 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.1469 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.8882 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 107.6468 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 111.0911 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 112.8101 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3382 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2104 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4157 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8091 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 107.6449 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 111.0934 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.208 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.417 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3399 calculate D2E/DX2 analytically ! ! A31 A(3,15,17) 107.8648 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 87.846 calculate D2E/DX2 analytically ! ! A33 A(3,15,23) 101.9304 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 131.7508 calculate D2E/DX2 analytically ! ! A35 A(17,15,23) 109.2164 calculate D2E/DX2 analytically ! ! A36 A(18,15,23) 111.5692 calculate D2E/DX2 analytically ! ! A37 A(19,16,20) 116.3555 calculate D2E/DX2 analytically ! ! A38 A(19,16,22) 108.0671 calculate D2E/DX2 analytically ! ! A39 A(19,16,23) 108.0647 calculate D2E/DX2 analytically ! ! A40 A(20,16,22) 108.7128 calculate D2E/DX2 analytically ! ! A41 A(20,16,23) 108.7139 calculate D2E/DX2 analytically ! ! A42 A(22,16,23) 106.4995 calculate D2E/DX2 analytically ! ! A43 A(2,17,15) 107.8591 calculate D2E/DX2 analytically ! ! A44 A(2,17,21) 87.8342 calculate D2E/DX2 analytically ! ! A45 A(2,17,22) 101.9261 calculate D2E/DX2 analytically ! ! A46 A(15,17,21) 131.7556 calculate D2E/DX2 analytically ! ! A47 A(15,17,22) 109.2183 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 111.5748 calculate D2E/DX2 analytically ! ! A49 A(16,22,17) 107.1304 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1287 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 169.0553 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -35.4269 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.1027 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.021 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) 155.5388 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -103.9317 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.004 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -169.1222 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.1148 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.0034 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -86.841 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 158.3116 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) 33.7143 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 69.7588 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -45.0886 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) -169.6858 calculate D2E/DX2 analytically ! ! D17 D(17,2,9,10) 171.3356 calculate D2E/DX2 analytically ! ! D18 D(17,2,9,11) 56.4882 calculate D2E/DX2 analytically ! ! D19 D(17,2,9,12) -68.1091 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.258 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,21) 169.2713 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) 57.6723 calculate D2E/DX2 analytically ! ! D23 D(6,2,17,15) -179.2767 calculate D2E/DX2 analytically ! ! D24 D(6,2,17,21) 47.2525 calculate D2E/DX2 analytically ! ! D25 D(6,2,17,22) -64.3465 calculate D2E/DX2 analytically ! ! D26 D(9,2,17,15) 63.9855 calculate D2E/DX2 analytically ! ! D27 D(9,2,17,21) -69.4852 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,22) 178.9158 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) -169.0637 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -0.0298 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) 35.4319 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) -155.5342 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.106 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) 103.9279 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) -33.7128 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 86.8376 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -158.3127 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) 169.701 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -69.7486 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 45.101 calculate D2E/DX2 analytically ! ! D41 D(15,3,12,9) 68.1201 calculate D2E/DX2 analytically ! ! D42 D(15,3,12,13) -171.3295 calculate D2E/DX2 analytically ! ! D43 D(15,3,12,14) -56.4799 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,17) 57.2588 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,18) -169.2694 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,23) -57.6735 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,17) 179.2758 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,18) -47.2524 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,23) 64.3436 calculate D2E/DX2 analytically ! ! D50 D(12,3,15,17) -63.9856 calculate D2E/DX2 analytically ! ! D51 D(12,3,15,18) 69.4862 calculate D2E/DX2 analytically ! ! D52 D(12,3,15,23) -178.9178 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) -0.0017 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -119.6537 calculate D2E/DX2 analytically ! ! D55 D(2,9,12,14) 124.9673 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 119.6551 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0031 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -115.3759 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -124.9674 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 115.3806 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0016 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0009 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,21) 103.5559 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,22) -110.0146 calculate D2E/DX2 analytically ! ! D65 D(18,15,17,2) -103.5779 calculate D2E/DX2 analytically ! ! D66 D(18,15,17,21) -0.021 calculate D2E/DX2 analytically ! ! D67 D(18,15,17,22) 146.4084 calculate D2E/DX2 analytically ! ! D68 D(23,15,17,2) 110.0196 calculate D2E/DX2 analytically ! ! D69 D(23,15,17,21) -146.4236 calculate D2E/DX2 analytically ! ! D70 D(23,15,17,22) 0.0059 calculate D2E/DX2 analytically ! ! D71 D(3,15,23,16) 108.4048 calculate D2E/DX2 analytically ! ! D72 D(17,15,23,16) -5.5296 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,16) -159.1757 calculate D2E/DX2 analytically ! ! D74 D(19,16,22,17) -124.6385 calculate D2E/DX2 analytically ! ! D75 D(20,16,22,17) 108.2387 calculate D2E/DX2 analytically ! ! D76 D(23,16,22,17) -8.7381 calculate D2E/DX2 analytically ! ! D77 D(19,16,23,15) 124.6434 calculate D2E/DX2 analytically ! ! D78 D(20,16,23,15) -108.2347 calculate D2E/DX2 analytically ! ! D79 D(22,16,23,15) 8.7415 calculate D2E/DX2 analytically ! ! D80 D(2,17,22,16) -108.4064 calculate D2E/DX2 analytically ! ! D81 D(15,17,22,16) 5.5203 calculate D2E/DX2 analytically ! ! D82 D(21,17,22,16) 159.1875 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 -3.037037 1.555556 0.000000 2 6 0 -3.427357 0.902981 -1.161584 3 6 0 -3.427073 3.616381 -1.161368 4 6 0 -3.036930 2.963503 0.000131 5 1 0 -2.575296 1.010032 0.817696 6 1 0 -3.273061 -0.170397 -1.263813 7 1 0 -3.272698 4.689787 -1.263257 8 1 0 -2.575156 3.508808 0.817954 9 6 0 -4.517712 1.488588 -2.026786 10 1 0 -5.491350 1.123015 -1.635199 11 1 0 -4.455107 1.102947 -3.061165 12 6 0 -4.517541 3.031153 -2.026685 13 1 0 -5.491095 3.396848 -1.634991 14 1 0 -4.454880 3.416937 -3.061002 15 6 0 -1.814014 2.959519 -2.408060 16 6 0 -0.032434 2.259578 -1.124397 17 6 0 -1.814020 1.560154 -2.408301 18 1 0 -2.141211 3.674307 -3.138718 19 1 0 1.013068 2.259589 -1.457068 20 1 0 -0.198589 2.259427 -0.039185 21 1 0 -2.141465 0.845557 -3.139026 22 8 0 -0.687342 1.095431 -1.696441 23 8 0 -0.687204 3.423961 -1.696121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388338 0.000000 3 C 2.397479 2.713400 0.000000 4 C 1.407947 2.397450 1.388359 0.000000 5 H 1.086015 2.157549 3.381608 2.167387 0.000000 6 H 2.152172 1.089219 3.791293 3.387424 2.492583 7 H 3.387441 3.791326 1.089226 2.152160 4.284546 8 H 2.167389 3.381590 2.157557 1.086014 2.498776 9 C 2.510925 1.510094 2.542822 2.911440 3.477510 10 H 2.980708 2.129036 3.271487 3.476475 3.812195 11 H 3.403896 2.169024 3.314126 3.852847 4.311367 12 C 2.911483 2.542836 1.510095 2.510930 3.993463 13 H 3.476486 3.271468 2.129014 2.980661 4.496048 14 H 3.852889 3.314147 2.169049 3.403927 4.936631 15 C 3.043953 2.895846 2.141884 2.700912 3.845199 16 C 3.284441 3.656124 3.655934 3.284367 3.435002 17 C 2.701056 2.142204 2.895661 3.043919 3.359945 18 H 3.891421 3.639159 2.359388 3.340648 4.789572 19 H 4.361429 4.652426 4.652223 4.361354 4.428578 20 H 2.924681 3.677590 3.677462 2.924628 2.818505 21 H 3.340604 2.359469 3.638871 3.891254 3.983831 22 O 2.934398 2.798355 3.761332 3.447987 3.145242 23 O 3.448112 3.761583 2.798190 2.934366 3.963738 6 7 8 9 10 6 H 0.000000 7 H 4.860184 0.000000 8 H 4.284551 2.492532 0.000000 9 C 2.209868 3.518624 3.993414 0.000000 10 H 2.594542 4.216944 4.496015 1.111285 0.000000 11 H 2.499822 4.182820 4.936593 1.105703 1.762833 12 C 3.518611 2.209869 3.477497 1.542565 2.177741 13 H 4.216952 2.594448 3.812109 2.177713 2.273833 14 H 4.182768 2.499918 4.311392 2.189082 2.892968 15 C 3.637924 2.536170 3.359795 3.101450 4.182447 16 C 4.052885 4.052716 3.434929 4.639661 5.599327 17 C 2.536427 3.637784 3.845166 2.731415 3.783059 18 H 4.424715 2.414294 3.983836 3.414896 4.471364 19 H 4.930830 4.930640 4.428501 5.613248 6.605375 20 H 4.105623 4.105502 2.818459 4.816594 5.643759 21 H 2.414352 4.424511 4.789435 2.701318 3.682419 22 O 2.911259 4.448720 3.963636 3.864639 4.804478 23 O 4.448928 2.911094 3.145176 4.304393 5.327090 11 12 13 14 15 11 H 0.000000 12 C 2.189069 0.000000 13 H 2.892961 1.111290 0.000000 14 H 2.313990 1.105698 1.762854 0.000000 15 C 3.293748 2.731234 3.782832 2.758575 0.000000 16 C 4.964766 4.639573 5.599203 4.964670 2.304720 17 C 2.758733 3.101370 4.182384 3.293600 1.399365 18 H 3.460061 2.701335 3.682377 2.329237 1.073238 19 H 5.814799 5.613146 6.605237 5.814681 3.063769 20 H 5.346752 4.816541 5.643664 5.346702 2.951490 21 H 2.329217 3.414655 4.471155 3.459765 2.260613 22 O 4.007316 4.304243 5.326945 4.630957 2.291422 23 O 4.631149 3.864590 4.804356 4.007285 1.411476 16 17 18 19 20 16 C 0.000000 17 C 2.304702 0.000000 18 H 3.241279 2.260576 0.000000 19 H 1.097153 3.063736 3.844327 0.000000 20 H 1.097858 2.951493 3.922088 1.865075 0.000000 21 H 3.241326 1.073233 2.828750 3.844418 3.922093 22 O 1.453058 1.411423 3.293099 2.074598 2.083330 23 O 1.453059 2.291439 2.063467 2.074568 2.083344 21 22 23 21 H 0.000000 22 O 2.063483 0.000000 23 O 3.293177 2.328530 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 -0.600477 -0.704157 1.452446 2 6 0 -0.990797 -1.356732 0.290862 3 6 0 -0.990513 1.356668 0.291078 4 6 0 -0.600370 0.703790 1.452577 5 1 0 -0.138736 -1.249681 2.270142 6 1 0 -0.836501 -2.430110 0.188633 7 1 0 -0.836138 2.430074 0.189189 8 1 0 -0.138596 1.249095 2.270400 9 6 0 -2.081152 -0.771125 -0.574340 10 1 0 -3.054790 -1.136698 -0.182753 11 1 0 -2.018547 -1.156766 -1.608719 12 6 0 -2.080981 0.771440 -0.574239 13 1 0 -3.054535 1.137135 -0.182545 14 1 0 -2.018320 1.157224 -1.608556 15 6 0 0.622546 0.699806 -0.955614 16 6 0 2.404126 -0.000135 0.328049 17 6 0 0.622540 -0.699559 -0.955855 18 1 0 0.295349 1.414594 -1.686272 19 1 0 3.449628 -0.000125 -0.004622 20 1 0 2.237971 -0.000286 1.413261 21 1 0 0.295095 -1.414156 -1.686580 22 8 0 1.749218 -1.164282 -0.243995 23 8 0 1.749356 1.164248 -0.243675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533810 1.0813804 0.9942281 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 658.5974498742 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.502794362 A.U. after 15 cycles NFock= 15 Conv=0.29D-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. Keep R1 ints in memory in canonical form, NReq=329008707. 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= 1.20D-01 1.20D-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= 2.25D-02 3.95D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.13D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 5.36D-07 9.20D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-10 2.97D-06. 61 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 8.35D-13 9.18D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.63D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 395 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 -- -19.16434 -19.16433 -10.28708 -10.24316 -10.24262 Alpha occ. eigenvalues -- -10.18755 -10.18752 -10.18730 -10.18715 -10.16937 Alpha occ. eigenvalues -- -10.16886 -1.08262 -0.99367 -0.83754 -0.75781 Alpha occ. eigenvalues -- -0.73829 -0.73410 -0.63844 -0.60796 -0.60491 Alpha occ. eigenvalues -- -0.58877 -0.52748 -0.50045 -0.49132 -0.47289 Alpha occ. eigenvalues -- -0.45533 -0.44237 -0.42493 -0.41080 -0.39849 Alpha occ. eigenvalues -- -0.39236 -0.38363 -0.36018 -0.35573 -0.34225 Alpha occ. eigenvalues -- -0.33179 -0.32295 -0.31905 -0.27367 -0.19921 Alpha occ. eigenvalues -- -0.18732 Alpha virt. eigenvalues -- 0.00511 0.01802 0.07794 0.10056 0.10620 Alpha virt. eigenvalues -- 0.11317 0.12915 0.13646 0.14021 0.14519 Alpha virt. eigenvalues -- 0.16555 0.17082 0.17670 0.18568 0.19373 Alpha virt. eigenvalues -- 0.20107 0.20464 0.24239 0.24287 0.24497 Alpha virt. eigenvalues -- 0.30747 0.31138 0.32556 0.35943 0.43198 Alpha virt. eigenvalues -- 0.46480 0.47450 0.49325 0.50302 0.52213 Alpha virt. eigenvalues -- 0.53455 0.53475 0.56332 0.56647 0.57231 Alpha virt. eigenvalues -- 0.58066 0.60220 0.63130 0.64816 0.65667 Alpha virt. eigenvalues -- 0.68538 0.69456 0.71989 0.73728 0.76395 Alpha virt. eigenvalues -- 0.76608 0.78926 0.80247 0.82112 0.82673 Alpha virt. eigenvalues -- 0.83232 0.83317 0.84296 0.84890 0.86846 Alpha virt. eigenvalues -- 0.86987 0.87585 0.87857 0.89254 0.92218 Alpha virt. eigenvalues -- 0.92835 0.92963 0.95236 0.96913 1.02312 Alpha virt. eigenvalues -- 1.04771 1.06961 1.10424 1.12720 1.13631 Alpha virt. eigenvalues -- 1.17151 1.20900 1.21391 1.23386 1.27719 Alpha virt. eigenvalues -- 1.30260 1.35069 1.37195 1.37800 1.40939 Alpha virt. eigenvalues -- 1.41754 1.44787 1.47903 1.55649 1.60164 Alpha virt. eigenvalues -- 1.60214 1.61099 1.65221 1.67924 1.69250 Alpha virt. eigenvalues -- 1.70464 1.71425 1.76481 1.81356 1.84069 Alpha virt. eigenvalues -- 1.84406 1.87431 1.89655 1.91117 1.91384 Alpha virt. eigenvalues -- 1.91686 1.93293 1.93760 1.95455 1.97496 Alpha virt. eigenvalues -- 1.98476 2.01524 2.02018 2.02233 2.04664 Alpha virt. eigenvalues -- 2.06393 2.08325 2.09822 2.15816 2.18579 Alpha virt. eigenvalues -- 2.19181 2.24728 2.25159 2.26398 2.28995 Alpha virt. eigenvalues -- 2.30833 2.32404 2.33481 2.36014 2.38981 Alpha virt. eigenvalues -- 2.39846 2.41652 2.41964 2.45533 2.45806 Alpha virt. eigenvalues -- 2.46401 2.47998 2.48733 2.51258 2.53067 Alpha virt. eigenvalues -- 2.55605 2.56895 2.57183 2.58731 2.59177 Alpha virt. eigenvalues -- 2.61364 2.62279 2.64054 2.69675 2.73211 Alpha virt. eigenvalues -- 2.73550 2.75777 2.76209 2.77372 2.77857 Alpha virt. eigenvalues -- 2.79956 2.84721 2.86185 2.89290 2.92138 Alpha virt. eigenvalues -- 2.96396 2.97689 3.06256 3.09973 3.11277 Alpha virt. eigenvalues -- 3.21656 3.25733 3.25765 3.28149 3.29236 Alpha virt. eigenvalues -- 3.32459 3.34405 3.38647 3.39551 3.47324 Alpha virt. eigenvalues -- 3.52774 3.68842 3.76763 4.06930 4.22721 Alpha virt. eigenvalues -- 4.25992 4.38129 4.42788 4.53417 4.54759 Alpha virt. eigenvalues -- 4.60410 4.70807 4.82271 5.07891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.837309 0.521575 -0.044815 0.551313 0.378919 -0.035719 2 C 0.521575 5.004341 -0.024668 -0.044825 -0.048433 0.372726 3 C -0.044815 -0.024668 5.004368 0.521540 0.005782 0.000252 4 C 0.551313 -0.044825 0.521540 4.837409 -0.048869 0.006851 5 H 0.378919 -0.048433 0.005782 -0.048869 0.644220 -0.007881 6 H -0.035719 0.372726 0.000252 0.006851 -0.007881 0.638535 7 H 0.006851 0.000252 0.372725 -0.035718 -0.000147 -0.000004 8 H -0.048865 0.005782 -0.048430 0.378920 -0.007766 -0.000147 9 C -0.029303 0.365535 -0.040416 -0.027820 0.004988 -0.049687 10 H -0.006438 -0.033613 0.002222 0.002388 -0.000014 -0.001197 11 H 0.004201 -0.038663 0.002127 0.000785 -0.000184 -0.001875 12 C -0.027817 -0.040421 0.365509 -0.029299 -0.000071 0.005548 13 H 0.002388 0.002222 -0.033606 -0.006437 0.000005 -0.000125 14 H 0.000784 0.002128 -0.038665 0.004202 0.000016 -0.000183 15 C -0.035838 -0.014091 0.160514 -0.021855 0.000555 0.001730 16 C -0.000286 0.000282 0.000281 -0.000284 -0.000265 -0.000111 17 C -0.021828 0.160478 -0.014103 -0.035857 0.000472 -0.014270 18 H 0.001376 0.002184 -0.033454 0.000161 0.000013 -0.000063 19 H 0.000447 -0.000129 -0.000129 0.000448 -0.000004 0.000001 20 H -0.000761 0.001386 0.001387 -0.000763 0.001078 -0.000002 21 H 0.000158 -0.033440 0.002185 0.001376 -0.000177 -0.001181 22 O 0.003015 -0.032830 -0.000131 0.002977 0.000170 0.001616 23 O 0.002972 -0.000130 -0.032839 0.003016 -0.000045 -0.000021 7 8 9 10 11 12 1 C 0.006851 -0.048865 -0.029303 -0.006438 0.004201 -0.027817 2 C 0.000252 0.005782 0.365535 -0.033613 -0.038663 -0.040421 3 C 0.372725 -0.048430 -0.040416 0.002222 0.002127 0.365509 4 C -0.035718 0.378920 -0.027820 0.002388 0.000785 -0.029299 5 H -0.000147 -0.007766 0.004988 -0.000014 -0.000184 -0.000071 6 H -0.000004 -0.000147 -0.049687 -0.001197 -0.001875 0.005548 7 H 0.638533 -0.007881 0.005548 -0.000125 -0.000183 -0.049684 8 H -0.007881 0.644215 -0.000071 0.000005 0.000016 0.004988 9 C 0.005548 -0.000071 4.977380 0.372297 0.366956 0.338311 10 H -0.000125 0.000005 0.372297 0.644025 -0.042994 -0.035483 11 H -0.000183 0.000016 0.366956 -0.042994 0.662854 -0.030952 12 C -0.049684 0.004988 0.338311 -0.035483 -0.030952 4.977434 13 H -0.001199 -0.000014 -0.035479 -0.012783 0.005077 0.372288 14 H -0.001872 -0.000184 -0.030953 0.005077 -0.013834 0.366956 15 C -0.014277 0.000471 -0.012403 0.000512 0.000667 -0.024610 16 C -0.000111 -0.000265 -0.000022 0.000001 -0.000011 -0.000023 17 C 0.001732 0.000555 -0.024582 0.002816 -0.006926 -0.012409 18 H -0.001183 -0.000177 0.000165 0.000024 -0.000560 -0.003414 19 H 0.000001 -0.000004 0.000005 0.000000 0.000000 0.000005 20 H -0.000002 0.001077 -0.000039 0.000002 -0.000003 -0.000039 21 H -0.000063 0.000013 -0.003413 -0.000322 0.008100 0.000166 22 O -0.000021 -0.000045 0.000798 -0.000044 0.000192 0.000272 23 O 0.001616 0.000171 0.000272 -0.000001 -0.000006 0.000799 13 14 15 16 17 18 1 C 0.002388 0.000784 -0.035838 -0.000286 -0.021828 0.001376 2 C 0.002222 0.002128 -0.014091 0.000282 0.160478 0.002184 3 C -0.033606 -0.038665 0.160514 0.000281 -0.014103 -0.033454 4 C -0.006437 0.004202 -0.021855 -0.000284 -0.035857 0.000161 5 H 0.000005 0.000016 0.000555 -0.000265 0.000472 0.000013 6 H -0.000125 -0.000183 0.001730 -0.000111 -0.014270 -0.000063 7 H -0.001199 -0.001872 -0.014277 -0.000111 0.001732 -0.001183 8 H -0.000014 -0.000184 0.000471 -0.000265 0.000555 -0.000177 9 C -0.035479 -0.030953 -0.012403 -0.000022 -0.024582 0.000165 10 H -0.012783 0.005077 0.000512 0.000001 0.002816 0.000024 11 H 0.005077 -0.013834 0.000667 -0.000011 -0.006926 -0.000560 12 C 0.372288 0.366956 -0.024610 -0.000023 -0.012409 -0.003414 13 H 0.644020 -0.042989 0.002817 0.000001 0.000512 -0.000322 14 H -0.042989 0.662845 -0.006926 -0.000011 0.000667 0.008102 15 C 0.002817 -0.006926 4.871860 -0.051628 0.469836 0.380608 16 C 0.000001 -0.000011 -0.051628 4.552307 -0.051626 0.005375 17 C 0.000512 0.000667 0.469836 -0.051626 4.871801 -0.040075 18 H -0.000322 0.008102 0.380608 0.005375 -0.040075 0.592151 19 H 0.000000 0.000000 0.003992 0.366012 0.003990 0.000056 20 H 0.000002 -0.000003 0.003623 0.372108 0.003625 -0.000342 21 H 0.000024 -0.000561 -0.040079 0.005375 0.380611 -0.001580 22 O -0.000001 -0.000006 -0.036905 0.249487 0.222201 0.002067 23 O -0.000044 0.000192 0.222187 0.249492 -0.036899 -0.033636 19 20 21 22 23 1 C 0.000447 -0.000761 0.000158 0.003015 0.002972 2 C -0.000129 0.001386 -0.033440 -0.032830 -0.000130 3 C -0.000129 0.001387 0.002185 -0.000131 -0.032839 4 C 0.000448 -0.000763 0.001376 0.002977 0.003016 5 H -0.000004 0.001078 -0.000177 0.000170 -0.000045 6 H 0.000001 -0.000002 -0.001181 0.001616 -0.000021 7 H 0.000001 -0.000002 -0.000063 -0.000021 0.001616 8 H -0.000004 0.001077 0.000013 -0.000045 0.000171 9 C 0.000005 -0.000039 -0.003413 0.000798 0.000272 10 H 0.000000 0.000002 -0.000322 -0.000044 -0.000001 11 H 0.000000 -0.000003 0.008100 0.000192 -0.000006 12 C 0.000005 -0.000039 0.000166 0.000272 0.000799 13 H 0.000000 0.000002 0.000024 -0.000001 -0.000044 14 H 0.000000 -0.000003 -0.000561 -0.000006 0.000192 15 C 0.003992 0.003623 -0.040079 -0.036905 0.222187 16 C 0.366012 0.372108 0.005375 0.249487 0.249492 17 C 0.003990 0.003625 0.380611 0.222201 -0.036899 18 H 0.000056 -0.000342 -0.001580 0.002067 -0.033636 19 H 0.652140 -0.061514 0.000056 -0.037269 -0.037273 20 H -0.061514 0.656587 -0.000342 -0.044557 -0.044556 21 H 0.000056 -0.000342 0.592133 -0.033634 0.002067 22 O -0.037269 -0.044557 -0.033634 8.254121 -0.040777 23 O -0.037273 -0.044556 0.002067 -0.040777 8.254167 Mulliken charges: 1 1 C -0.059641 2 C -0.127648 3 C -0.127637 4 C -0.059658 5 H 0.077637 6 H 0.085205 7 H 0.085213 8 H 0.077637 9 C -0.178067 10 H 0.103645 11 H 0.085215 12 C -0.178052 13 H 0.103644 14 H 0.085217 15 C 0.139240 16 C 0.303924 17 C 0.139280 18 H 0.122523 19 H 0.109167 20 H 0.112049 21 H 0.122525 22 O -0.510696 23 O -0.510724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017997 2 C -0.042442 3 C -0.042424 4 C 0.017979 9 C 0.010794 12 C 0.010809 15 C 0.261763 16 C 0.525140 17 C 0.261805 22 O -0.510696 23 O -0.510724 APT charges: 1 1 C -0.465490 2 C -0.464444 3 C -0.464476 4 C -0.465545 5 H 0.459065 6 H 0.438724 7 H 0.438737 8 H 0.459064 9 C -0.885181 10 H 0.536407 11 H 0.373664 12 C -0.885155 13 H 0.536377 14 H 0.373669 15 C -0.315644 16 C -0.458077 17 C -0.315582 18 H 0.451531 19 H 0.612540 20 H 0.270628 21 H 0.451493 22 O -0.341134 23 O -0.341170 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006425 2 C -0.025720 3 C -0.025739 4 C -0.006481 9 C 0.024889 12 C 0.024890 15 C 0.135887 16 C 0.425092 17 C 0.135911 22 O -0.341134 23 O -0.341170 Electronic spatial extent (au): = 1410.9498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4524 Y= 0.0000 Z= -0.6677 Tot= 0.8065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5627 YY= -66.3125 ZZ= -62.8141 XY= -0.0009 XZ= 3.8588 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0004 YY= -1.7494 ZZ= 1.7490 XY= -0.0009 XZ= 3.8588 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3102 YYY= 0.0014 ZZZ= -3.1566 XYY= -4.4028 XXY= -0.0024 XXZ= 2.2274 XZZ= 9.7468 YZZ= -0.0010 YYZ= -2.9917 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6206 YYYY= -455.7561 ZZZZ= -374.9615 XXXY= -0.0085 XXXZ= 9.6094 YYYX= 0.0008 YYYZ= -0.0003 ZZZX= 10.5037 ZZZY= 0.0018 XXYY= -266.5374 XXZZ= -239.5429 YYZZ= -133.5048 XXYZ= -0.0008 YYXZ= 2.6784 ZZXY= 0.0002 N-N= 6.585974498742D+02 E-N=-2.482307089944D+03 KE= 4.958067157718D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 160.696 0.004 175.869 -16.430 0.005 167.665 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 -0.004688839 0.015126722 0.013843641 2 6 0.010724500 0.001158723 -0.018165715 3 6 0.010732865 -0.001155450 -0.018160068 4 6 -0.004697280 -0.015121410 0.013847305 5 1 0.001192390 -0.000124943 -0.000526571 6 1 -0.001742513 0.000277738 0.003665279 7 1 -0.001742655 -0.000282734 0.003662035 8 1 0.001193189 0.000124287 -0.000527225 9 6 -0.014232400 -0.008979465 -0.000360126 10 1 0.006176987 0.002661421 -0.003892519 11 1 0.000665419 -0.000040835 0.005434523 12 6 -0.014245267 0.008977587 -0.000342494 13 1 0.006178667 -0.002660009 -0.003897787 14 1 0.000666820 0.000040884 0.005433141 15 6 0.004626240 0.014866587 0.019934827 16 6 -0.022388274 0.000011971 -0.020981967 17 6 0.004613109 -0.014863099 0.019931292 18 1 0.000025708 -0.004249280 -0.011469118 19 1 0.000800727 -0.000004153 0.007563772 20 1 0.008359786 -0.000000829 -0.002544895 21 1 0.000031960 0.004250720 -0.011469491 22 8 0.003882155 0.018071314 -0.000485433 23 8 0.003866707 -0.018085747 -0.000492403 ------------------------------------------------------------------- Cartesian Forces: Max 0.022388274 RMS 0.009247150 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015161016 RMS 0.003562387 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 --- -0.04150 0.00021 0.00189 0.00241 0.00407 Eigenvalues --- 0.01337 0.01400 0.01493 0.01571 0.02273 Eigenvalues --- 0.02364 0.02510 0.02868 0.03304 0.03470 Eigenvalues --- 0.03552 0.03984 0.04272 0.04617 0.05130 Eigenvalues --- 0.05138 0.05478 0.07109 0.07204 0.07367 Eigenvalues --- 0.07574 0.07775 0.08408 0.09210 0.09437 Eigenvalues --- 0.09545 0.10026 0.10478 0.10882 0.11689 Eigenvalues --- 0.11740 0.12640 0.14490 0.18558 0.19079 Eigenvalues --- 0.23534 0.25292 0.25728 0.26073 0.28470 Eigenvalues --- 0.29688 0.29921 0.30245 0.31296 0.31680 Eigenvalues --- 0.32044 0.32541 0.33698 0.35082 0.35086 Eigenvalues --- 0.35790 0.35866 0.37344 0.38575 0.38939 Eigenvalues --- 0.41353 0.41584 0.43710 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D73 1 0.55284 0.55271 0.18525 -0.18524 -0.14123 D82 R17 D31 D2 D32 1 0.14121 -0.13196 -0.12199 0.12198 -0.12057 RFO step: Lambda0=4.003957318D-03 Lambda=-1.19879059D-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)= 0.03931070 RMS(Int)= 0.00050277 Iteration 2 RMS(Cart)= 0.00049775 RMS(Int)= 0.00016634 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62358 0.01171 0.00000 -0.00425 -0.00439 2.61919 R2 2.66063 -0.01171 0.00000 0.00194 0.00165 2.66229 R3 2.05227 0.00017 0.00000 0.00088 0.00088 2.05315 R4 2.05833 -0.00086 0.00000 -0.00167 -0.00167 2.05665 R5 2.85366 0.00340 0.00000 0.00531 0.00526 2.85893 R6 4.04818 0.00099 0.00000 0.18221 0.18233 4.23051 R7 2.62362 0.01171 0.00000 -0.00427 -0.00441 2.61921 R8 2.05834 -0.00087 0.00000 -0.00168 -0.00168 2.05666 R9 2.85367 0.00340 0.00000 0.00531 0.00527 2.85893 R10 4.04757 0.00098 0.00000 0.18233 0.18246 4.23003 R11 2.05227 0.00017 0.00000 0.00088 0.00088 2.05315 R12 2.10002 -0.00766 0.00000 -0.01892 -0.01892 2.08110 R13 2.08948 -0.00503 0.00000 -0.01146 -0.01146 2.07801 R14 2.91503 0.00312 0.00000 0.01819 0.01806 2.93309 R15 2.10003 -0.00766 0.00000 -0.01893 -0.01893 2.08110 R16 2.08947 -0.00503 0.00000 -0.01146 -0.01146 2.07801 R17 2.64442 0.00232 0.00000 -0.02250 -0.02234 2.62208 R18 2.02813 0.00497 0.00000 0.00834 0.00834 2.03647 R19 2.66730 -0.00870 0.00000 -0.03097 -0.03105 2.63625 R20 2.07332 -0.00153 0.00000 0.00264 0.00264 2.07595 R21 2.07465 -0.00378 0.00000 -0.00157 -0.00157 2.07308 R22 2.74588 -0.01516 0.00000 -0.04341 -0.04320 2.70268 R23 2.74588 -0.01516 0.00000 -0.04342 -0.04322 2.70267 R24 2.02812 0.00497 0.00000 0.00835 0.00835 2.03646 R25 2.66720 -0.00869 0.00000 -0.03091 -0.03100 2.63621 A1 2.06025 -0.00027 0.00000 0.00497 0.00482 2.06506 A2 2.10992 -0.00013 0.00000 -0.00770 -0.00777 2.10215 A3 2.09695 0.00014 0.00000 -0.00185 -0.00197 2.09499 A4 2.09660 -0.00073 0.00000 -0.00771 -0.00786 2.08874 A5 2.09449 0.00000 0.00000 0.00532 0.00548 2.09997 A6 1.70217 0.00247 0.00000 0.00334 0.00335 1.70552 A7 2.01602 -0.00076 0.00000 0.00439 0.00438 2.02040 A8 1.71227 0.00003 0.00000 0.00374 0.00393 1.71620 A9 1.66230 0.00107 0.00000 -0.01194 -0.01211 1.65020 A10 2.09653 -0.00073 0.00000 -0.00769 -0.00783 2.08870 A11 2.09447 0.00000 0.00000 0.00532 0.00548 2.09996 A12 1.70228 0.00247 0.00000 0.00333 0.00333 1.70561 A13 2.01602 -0.00077 0.00000 0.00438 0.00437 2.02039 A14 1.71231 0.00003 0.00000 0.00372 0.00390 1.71621 A15 1.66237 0.00106 0.00000 -0.01196 -0.01212 1.65025 A16 2.06026 -0.00027 0.00000 0.00495 0.00480 2.06506 A17 2.09696 0.00015 0.00000 -0.00185 -0.00196 2.09499 A18 2.10990 -0.00013 0.00000 -0.00768 -0.00776 2.10214 A19 1.87879 0.00161 0.00000 0.00265 0.00271 1.88150 A20 1.93891 -0.00144 0.00000 -0.00822 -0.00815 1.93076 A21 1.96891 -0.00146 0.00000 -0.00027 -0.00047 1.96844 A22 1.83850 -0.00054 0.00000 -0.00064 -0.00067 1.83783 A23 1.90608 0.00024 0.00000 -0.00322 -0.00308 1.90300 A24 1.92712 0.00169 0.00000 0.00950 0.00949 1.93661 A25 1.96889 -0.00146 0.00000 -0.00026 -0.00046 1.96843 A26 1.87876 0.00161 0.00000 0.00267 0.00272 1.88148 A27 1.93895 -0.00144 0.00000 -0.00824 -0.00817 1.93078 A28 1.90604 0.00024 0.00000 -0.00319 -0.00306 1.90298 A29 1.92714 0.00169 0.00000 0.00948 0.00947 1.93661 A30 1.83853 -0.00054 0.00000 -0.00065 -0.00068 1.83785 A31 1.88260 -0.00063 0.00000 -0.00888 -0.00867 1.87393 A32 1.53320 0.00216 0.00000 0.00131 0.00041 1.53361 A33 1.77902 0.00559 0.00000 0.01738 0.01728 1.79631 A34 2.29948 -0.00326 0.00000 -0.04029 -0.04037 2.25911 A35 1.90619 -0.00308 0.00000 -0.00153 -0.00161 1.90458 A36 1.94725 0.00317 0.00000 0.04053 0.04066 1.98791 A37 2.03079 -0.00760 0.00000 -0.07487 -0.07479 1.95600 A38 1.88613 0.00087 0.00000 0.01927 0.01887 1.90500 A39 1.88608 0.00087 0.00000 0.01930 0.01890 1.90499 A40 1.89740 0.00175 0.00000 0.01570 0.01540 1.91280 A41 1.89741 0.00175 0.00000 0.01570 0.01540 1.91281 A42 1.85877 0.00327 0.00000 0.01155 0.01146 1.87023 A43 1.88250 -0.00063 0.00000 -0.00887 -0.00866 1.87384 A44 1.53300 0.00216 0.00000 0.00136 0.00046 1.53346 A45 1.77895 0.00559 0.00000 0.01741 0.01731 1.79626 A46 2.29957 -0.00325 0.00000 -0.04030 -0.04039 2.25918 A47 1.90622 -0.00308 0.00000 -0.00153 -0.00161 1.90461 A48 1.94735 0.00317 0.00000 0.04050 0.04062 1.98797 A49 1.86978 0.00139 0.00000 -0.00245 -0.00245 1.86733 A50 1.86975 0.00140 0.00000 -0.00242 -0.00242 1.86732 D1 2.95057 0.00065 0.00000 0.01094 0.01089 2.96146 D2 -0.61832 -0.00351 0.00000 0.01731 0.01727 -0.60104 D3 1.13626 -0.00074 0.00000 0.00655 0.00634 1.14260 D4 0.00037 0.00212 0.00000 0.03809 0.03808 0.03845 D5 2.71466 -0.00204 0.00000 0.04446 0.04447 2.75913 D6 -1.81395 0.00073 0.00000 0.03370 0.03354 -1.78041 D7 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D8 -2.95174 0.00149 0.00000 0.02764 0.02777 -2.92397 D9 2.95161 -0.00149 0.00000 -0.02761 -0.02774 2.92387 D10 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D11 -1.51566 0.00249 0.00000 -0.01569 -0.01570 -1.53136 D12 2.76306 0.00298 0.00000 -0.01210 -0.01214 2.75092 D13 0.58843 0.00297 0.00000 -0.01809 -0.01801 0.57042 D14 1.21752 -0.00149 0.00000 -0.01249 -0.01246 1.20506 D15 -0.78694 -0.00100 0.00000 -0.00890 -0.00890 -0.79585 D16 -2.96158 -0.00100 0.00000 -0.01488 -0.01477 -2.97634 D17 2.99037 -0.00107 0.00000 -0.01348 -0.01337 2.97700 D18 0.98590 -0.00058 0.00000 -0.00990 -0.00981 0.97609 D19 -1.18873 -0.00058 0.00000 -0.01588 -0.01568 -1.20441 D20 -0.99934 0.00063 0.00000 0.00384 0.00374 -0.99560 D21 2.95434 0.00342 0.00000 0.04909 0.04904 3.00339 D22 1.00657 -0.00052 0.00000 0.00663 0.00639 1.01296 D23 -3.12897 0.00076 0.00000 0.01011 0.01009 -3.11888 D24 0.82471 0.00355 0.00000 0.05536 0.05540 0.88011 D25 -1.12306 -0.00039 0.00000 0.01289 0.01274 -1.11031 D26 1.11676 0.00132 0.00000 0.00742 0.00743 1.12419 D27 -1.21275 0.00411 0.00000 0.05266 0.05274 -1.16001 D28 3.12267 0.00017 0.00000 0.01020 0.01008 3.13275 D29 -2.95072 -0.00065 0.00000 -0.01089 -0.01083 -2.96155 D30 -0.00052 -0.00212 0.00000 -0.03805 -0.03805 -0.03857 D31 0.61840 0.00351 0.00000 -0.01731 -0.01727 0.60113 D32 -2.71458 0.00204 0.00000 -0.04448 -0.04449 -2.75907 D33 -1.13631 0.00074 0.00000 -0.00652 -0.00632 -1.14263 D34 1.81388 -0.00073 0.00000 -0.03369 -0.03353 1.78035 D35 -0.58840 -0.00298 0.00000 0.01805 0.01798 -0.57042 D36 1.51560 -0.00249 0.00000 0.01571 0.01572 1.53132 D37 -2.76308 -0.00298 0.00000 0.01210 0.01214 -2.75094 D38 2.96184 0.00100 0.00000 0.01479 0.01468 2.97652 D39 -1.21734 0.00149 0.00000 0.01245 0.01242 -1.20492 D40 0.78716 0.00100 0.00000 0.00884 0.00884 0.79600 D41 1.18892 0.00057 0.00000 0.01582 0.01562 1.20454 D42 -2.99026 0.00107 0.00000 0.01348 0.01337 -2.97690 D43 -0.98576 0.00058 0.00000 0.00987 0.00979 -0.97597 D44 0.99935 -0.00063 0.00000 -0.00384 -0.00373 0.99562 D45 -2.95431 -0.00342 0.00000 -0.04910 -0.04905 -3.00336 D46 -1.00659 0.00052 0.00000 -0.00661 -0.00637 -1.01296 D47 3.12895 -0.00076 0.00000 -0.01009 -0.01007 3.11888 D48 -0.82471 -0.00355 0.00000 -0.05535 -0.05539 -0.88010 D49 1.12301 0.00040 0.00000 -0.01286 -0.01271 1.11030 D50 -1.11676 -0.00132 0.00000 -0.00741 -0.00742 -1.12418 D51 1.21276 -0.00411 0.00000 -0.05267 -0.05275 1.16002 D52 -3.12271 -0.00017 0.00000 -0.01018 -0.01006 -3.13276 D53 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D54 -2.08835 -0.00126 0.00000 -0.00100 -0.00104 -2.08939 D55 2.18109 -0.00169 0.00000 -0.00371 -0.00377 2.17732 D56 2.08838 0.00126 0.00000 0.00099 0.00103 2.08940 D57 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D58 -2.01369 -0.00043 0.00000 -0.00273 -0.00276 -2.01645 D59 -2.18109 0.00169 0.00000 0.00370 0.00377 -2.17732 D60 2.01377 0.00043 0.00000 0.00268 0.00272 2.01649 D61 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D62 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D63 1.80739 0.00072 0.00000 -0.02889 -0.02854 1.77885 D64 -1.92012 -0.00472 0.00000 -0.01511 -0.01505 -1.93516 D65 -1.80778 -0.00072 0.00000 0.02900 0.02864 -1.77913 D66 -0.00037 0.00000 0.00000 0.00010 0.00010 -0.00027 D67 2.55531 -0.00544 0.00000 0.01389 0.01359 2.56890 D68 1.92020 0.00472 0.00000 0.01508 0.01502 1.93522 D69 -2.55557 0.00544 0.00000 -0.01381 -0.01352 -2.56910 D70 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D71 1.89202 0.00056 0.00000 0.01041 0.01049 1.90251 D72 -0.09651 -0.00019 0.00000 0.01276 0.01266 -0.08385 D73 -2.77814 0.00593 0.00000 0.02813 0.02823 -2.74991 D74 -2.17535 -0.00390 0.00000 -0.01867 -0.01895 -2.19430 D75 1.88912 0.00385 0.00000 0.05139 0.05161 1.94073 D76 -0.15251 -0.00081 0.00000 0.01895 0.01895 -0.13356 D77 2.17544 0.00389 0.00000 0.01863 0.01891 2.19435 D78 -1.88905 -0.00385 0.00000 -0.05140 -0.05162 -1.94067 D79 0.15257 0.00081 0.00000 -0.01897 -0.01897 0.13360 D80 -1.89205 -0.00056 0.00000 -0.01038 -0.01047 -1.90252 D81 0.09635 0.00019 0.00000 -0.01271 -0.01261 0.08373 D82 2.77835 -0.00593 0.00000 -0.02816 -0.02827 2.75008 Item Value Threshold Converged? Maximum Force 0.015161 0.000450 NO RMS Force 0.003562 0.000300 NO Maximum Displacement 0.191205 0.001800 NO RMS Displacement 0.039260 0.001200 NO Predicted change in Energy=-4.147224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093404 1.555133 0.032656 2 6 0 -3.468565 0.897774 -1.128453 3 6 0 -3.468308 3.621604 -1.128207 4 6 0 -3.093308 2.963954 0.032803 5 1 0 -2.617812 1.011216 0.844077 6 1 0 -3.317585 -0.176787 -1.212072 7 1 0 -3.317238 4.696179 -1.211529 8 1 0 -2.617671 3.507639 0.844352 9 6 0 -4.535063 1.483811 -2.027311 10 1 0 -5.512373 1.124725 -1.668534 11 1 0 -4.438926 1.090542 -3.049708 12 6 0 -4.534913 3.035933 -2.027181 13 1 0 -5.512150 3.395136 -1.668320 14 1 0 -4.438709 3.429361 -3.049511 15 6 0 -1.763848 2.953597 -2.416297 16 6 0 0.005810 2.259577 -1.173627 17 6 0 -1.763864 1.566053 -2.416526 18 1 0 -2.117429 3.638293 -3.169630 19 1 0 1.058180 2.259579 -1.488785 20 1 0 -0.097408 2.259419 -0.081466 21 1 0 -2.117637 0.881558 -3.169945 22 8 0 -0.646699 1.108851 -1.717246 23 8 0 -0.646590 3.410507 -1.716925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386016 0.000000 3 C 2.399679 2.723830 0.000000 4 C 1.408821 2.399673 1.386028 0.000000 5 H 1.086479 2.151168 3.380440 2.167359 0.000000 6 H 2.144563 1.088333 3.802306 3.385893 2.475638 7 H 3.385893 3.802325 1.088336 2.144554 4.277109 8 H 2.167361 3.380440 2.151177 1.086478 2.496422 9 C 2.515339 1.512879 2.552746 2.917798 3.484833 10 H 2.988429 2.126111 3.271783 3.482698 3.834656 11 H 3.395179 2.161014 3.322731 3.849966 4.299339 12 C 2.917816 2.552751 1.512881 2.515341 4.002359 13 H 3.482709 3.271775 2.126099 2.988400 4.513580 14 H 3.849977 3.322736 2.161028 3.395197 4.931847 15 C 3.117818 2.964963 2.238435 2.786693 3.890004 16 C 3.399484 3.732001 3.731847 3.399434 3.537362 17 C 2.786806 2.238690 2.964825 3.117813 3.415933 18 H 3.942933 3.674563 2.447971 3.415062 4.823044 19 H 4.477352 4.740862 4.740699 4.477301 4.529191 20 H 3.079779 3.783511 3.783409 3.079747 2.960925 21 H 3.415036 2.448051 3.674351 3.942828 4.047142 22 O 3.041002 2.890356 3.823921 3.534115 3.233449 23 O 3.534169 3.824090 2.890197 3.040951 4.025052 6 7 8 9 10 6 H 0.000000 7 H 4.872966 0.000000 8 H 4.277120 2.475615 0.000000 9 C 2.214600 3.530992 4.002339 0.000000 10 H 2.592178 4.216961 4.513555 1.101272 0.000000 11 H 2.498086 4.199727 4.931839 1.099636 1.749600 12 C 3.530986 2.214596 3.484828 1.552122 2.176414 13 H 4.216979 2.592105 3.834603 2.176404 2.270411 14 H 4.199691 2.498140 4.299357 2.199850 2.893303 15 C 3.696425 2.626990 3.415817 3.160888 4.237377 16 C 4.120959 4.120815 3.537309 4.685095 5.655367 17 C 2.627213 3.696306 3.889996 2.799607 3.847803 18 H 4.452779 2.528403 4.047142 3.433896 4.482964 19 H 5.015951 5.015792 4.529135 5.672406 6.670261 20 H 4.193198 4.193107 2.960898 4.907205 5.755707 21 H 2.528484 4.452613 4.822956 2.740852 3.719892 22 O 3.006942 4.500716 4.025009 3.918687 4.865944 23 O 4.500863 3.006781 3.233378 4.350714 5.376150 11 12 13 14 15 11 H 0.000000 12 C 2.199846 0.000000 13 H 2.893302 1.101272 0.000000 14 H 2.338819 1.099635 1.749610 0.000000 15 C 3.320877 2.799462 3.847621 2.789658 0.000000 16 C 4.964071 4.685024 5.655272 4.963979 2.271031 17 C 2.789801 3.160831 4.237335 3.320751 1.387544 18 H 3.448879 2.740849 3.719837 2.333757 1.077654 19 H 5.832778 5.672326 6.670154 5.832670 3.050538 20 H 5.387533 4.907161 5.755640 5.387481 2.951329 21 H 2.333776 3.433724 4.482819 3.448648 2.233046 22 O 4.019550 4.350622 5.376068 4.641017 2.267109 23 O 4.641159 3.918624 4.865826 4.019490 1.395046 16 17 18 19 20 16 C 0.000000 17 C 2.271017 0.000000 18 H 3.223822 2.233015 0.000000 19 H 1.098548 3.050510 3.848452 0.000000 20 H 1.097028 2.951328 3.939357 1.820970 0.000000 21 H 3.223856 1.077650 2.756735 3.848513 3.939356 22 O 1.430195 1.395021 3.266580 2.069536 2.073958 23 O 1.430189 2.267103 2.079808 2.069524 2.073965 21 22 23 21 H 0.000000 22 O 2.079821 0.000000 23 O 3.266624 2.301656 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 -0.700507 -0.704527 1.465240 2 6 0 -1.042209 -1.361938 0.293877 3 6 0 -1.041993 1.361892 0.294018 4 6 0 -0.700432 0.704294 1.465331 5 1 0 -0.248371 -1.248403 2.289988 6 1 0 -0.888879 -2.436501 0.214667 7 1 0 -0.888609 2.436465 0.215017 8 1 0 -0.248270 1.248019 2.290163 9 6 0 -2.082500 -0.775953 -0.635217 10 1 0 -3.069692 -1.135038 -0.304598 11 1 0 -1.957079 -1.169263 -1.654421 12 6 0 -2.082373 0.776169 -0.635148 13 1 0 -3.069503 1.135373 -0.304472 14 1 0 -1.956898 1.169556 -1.654315 15 6 0 0.698711 0.693855 -0.944637 16 6 0 2.432016 -0.000089 0.348296 17 6 0 0.698720 -0.693689 -0.944809 18 1 0 0.366870 1.378515 -1.707828 19 1 0 3.492990 -0.000086 0.063446 20 1 0 2.297521 -0.000204 1.437049 21 1 0 0.366705 -1.378220 -1.708034 22 8 0 1.795379 -1.150847 -0.213762 23 8 0 1.795448 1.150810 -0.213534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9383565 1.0403485 0.9658862 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 653.9542648230 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000021 0.013840 -0.000006 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506944010 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 -0.002812729 0.004572286 0.004869141 2 6 0.004428614 0.000574922 -0.006658973 3 6 0.004429564 -0.000572517 -0.006655974 4 6 -0.002815804 -0.004571022 0.004870775 5 1 0.000810362 0.000014988 -0.000392765 6 1 -0.000915628 -0.000053136 0.001935282 7 1 -0.000914951 0.000051472 0.001933176 8 1 0.000810926 -0.000015203 -0.000393157 9 6 -0.004651051 -0.002826104 0.000137253 10 1 0.001565431 0.000623759 -0.001112679 11 1 0.000391202 0.000006121 0.001473681 12 6 -0.004656160 0.002824975 0.000144030 13 1 0.001565662 -0.000623251 -0.001114656 14 1 0.000391774 -0.000005823 0.001473551 15 6 0.000600453 0.006616855 0.006658635 16 6 -0.005730079 0.000003128 -0.006406486 17 6 0.000591278 -0.006617222 0.006660560 18 1 -0.000005607 -0.002546639 -0.004455183 19 1 0.000525956 -0.000001313 0.002457102 20 1 0.002890203 -0.000000178 -0.000576354 21 1 -0.000001054 0.002547204 -0.004456110 22 8 0.001752694 0.004336047 -0.000195297 23 8 0.001748943 -0.004339349 -0.000195551 ------------------------------------------------------------------- Cartesian Forces: Max 0.006660560 RMS 0.003136738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003748968 RMS 0.001147805 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 --- -0.04014 0.00021 0.00189 0.00248 0.00407 Eigenvalues --- 0.01336 0.01398 0.01493 0.01575 0.02271 Eigenvalues --- 0.02363 0.02510 0.02847 0.03232 0.03470 Eigenvalues --- 0.03552 0.03984 0.04265 0.04617 0.05129 Eigenvalues --- 0.05136 0.05432 0.07107 0.07208 0.07367 Eigenvalues --- 0.07570 0.07789 0.08408 0.09179 0.09436 Eigenvalues --- 0.09510 0.10005 0.10477 0.10879 0.11685 Eigenvalues --- 0.11734 0.12637 0.14488 0.18555 0.19056 Eigenvalues --- 0.23532 0.25305 0.25727 0.26066 0.28475 Eigenvalues --- 0.29688 0.29918 0.30247 0.31296 0.31681 Eigenvalues --- 0.32006 0.32541 0.33698 0.35082 0.35086 Eigenvalues --- 0.35790 0.35867 0.37433 0.38575 0.38940 Eigenvalues --- 0.41351 0.41600 0.43691 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D73 1 -0.55968 -0.55958 0.17847 -0.17846 0.14489 D82 R17 D31 D2 D32 1 -0.14488 0.12734 0.11984 -0.11983 0.11639 RFO step: Lambda0=5.327809084D-04 Lambda=-2.32222697D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03424987 RMS(Int)= 0.00046211 Iteration 2 RMS(Cart)= 0.00050813 RMS(Int)= 0.00009371 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61919 0.00375 0.00000 -0.00419 -0.00423 2.61496 R2 2.66229 -0.00345 0.00000 0.00300 0.00291 2.66519 R3 2.05315 0.00005 0.00000 0.00040 0.00040 2.05355 R4 2.05665 -0.00022 0.00000 -0.00037 -0.00037 2.05628 R5 2.85893 0.00114 0.00000 0.00282 0.00281 2.86174 R6 4.23051 0.00091 0.00000 0.10647 0.10650 4.33701 R7 2.61921 0.00375 0.00000 -0.00422 -0.00427 2.61495 R8 2.05666 -0.00022 0.00000 -0.00038 -0.00038 2.05628 R9 2.85893 0.00114 0.00000 0.00281 0.00280 2.86173 R10 4.23003 0.00091 0.00000 0.10697 0.10700 4.33703 R11 2.05315 0.00005 0.00000 0.00040 0.00040 2.05355 R12 2.08110 -0.00196 0.00000 -0.00652 -0.00652 2.07458 R13 2.07801 -0.00134 0.00000 -0.00413 -0.00413 2.07388 R14 2.93309 0.00099 0.00000 0.00979 0.00976 2.94285 R15 2.08110 -0.00196 0.00000 -0.00652 -0.00652 2.07459 R16 2.07801 -0.00134 0.00000 -0.00413 -0.00413 2.07388 R17 2.62208 0.00182 0.00000 -0.00942 -0.00935 2.61272 R18 2.03647 0.00150 0.00000 0.00423 0.00423 2.04070 R19 2.63625 -0.00135 0.00000 -0.01126 -0.01128 2.62497 R20 2.07595 -0.00020 0.00000 0.00265 0.00265 2.07861 R21 2.07308 -0.00084 0.00000 0.00084 0.00084 2.07392 R22 2.70268 -0.00343 0.00000 -0.01139 -0.01135 2.69133 R23 2.70267 -0.00343 0.00000 -0.01137 -0.01133 2.69134 R24 2.03646 0.00150 0.00000 0.00424 0.00424 2.04070 R25 2.63621 -0.00134 0.00000 -0.01120 -0.01122 2.62499 A1 2.06506 -0.00010 0.00000 0.00307 0.00302 2.06808 A2 2.10215 -0.00008 0.00000 -0.00570 -0.00586 2.09629 A3 2.09499 0.00005 0.00000 -0.00305 -0.00323 2.09176 A4 2.08874 -0.00031 0.00000 -0.00997 -0.01007 2.07867 A5 2.09997 -0.00012 0.00000 0.00266 0.00272 2.10269 A6 1.70552 0.00109 0.00000 0.00288 0.00291 1.70842 A7 2.02040 -0.00019 0.00000 0.00423 0.00425 2.02465 A8 1.71620 0.00007 0.00000 0.01367 0.01375 1.72996 A9 1.65020 0.00033 0.00000 -0.00865 -0.00873 1.64147 A10 2.08870 -0.00031 0.00000 -0.00993 -0.01003 2.07867 A11 2.09996 -0.00012 0.00000 0.00269 0.00275 2.10270 A12 1.70561 0.00109 0.00000 0.00279 0.00281 1.70842 A13 2.02039 -0.00019 0.00000 0.00424 0.00427 2.02465 A14 1.71621 0.00007 0.00000 0.01364 0.01373 1.72993 A15 1.65025 0.00033 0.00000 -0.00871 -0.00879 1.64146 A16 2.06506 -0.00010 0.00000 0.00308 0.00303 2.06808 A17 2.09499 0.00005 0.00000 -0.00306 -0.00324 2.09176 A18 2.10214 -0.00008 0.00000 -0.00570 -0.00585 2.09629 A19 1.88150 0.00056 0.00000 0.00266 0.00268 1.88418 A20 1.93076 -0.00055 0.00000 -0.00558 -0.00555 1.92521 A21 1.96844 -0.00042 0.00000 0.00023 0.00015 1.96859 A22 1.83783 -0.00013 0.00000 0.00025 0.00024 1.83808 A23 1.90300 0.00005 0.00000 0.00066 0.00069 1.90369 A24 1.93661 0.00053 0.00000 0.00192 0.00192 1.93853 A25 1.96843 -0.00042 0.00000 0.00024 0.00016 1.96860 A26 1.88148 0.00056 0.00000 0.00268 0.00270 1.88418 A27 1.93078 -0.00055 0.00000 -0.00559 -0.00557 1.92521 A28 1.90298 0.00005 0.00000 0.00067 0.00070 1.90368 A29 1.93661 0.00053 0.00000 0.00191 0.00191 1.93853 A30 1.83785 -0.00013 0.00000 0.00024 0.00023 1.83807 A31 1.87393 -0.00034 0.00000 -0.00514 -0.00508 1.86885 A32 1.53361 0.00088 0.00000 0.00963 0.00925 1.54285 A33 1.79631 0.00234 0.00000 0.01278 0.01276 1.80907 A34 2.25911 -0.00152 0.00000 -0.03892 -0.03888 2.22023 A35 1.90458 -0.00103 0.00000 0.00222 0.00211 1.90668 A36 1.98791 0.00121 0.00000 0.02906 0.02899 2.01690 A37 1.95600 -0.00263 0.00000 -0.03495 -0.03494 1.92106 A38 1.90500 0.00035 0.00000 0.00995 0.00988 1.91488 A39 1.90499 0.00035 0.00000 0.00996 0.00989 1.91488 A40 1.91280 0.00062 0.00000 0.00461 0.00464 1.91743 A41 1.91281 0.00062 0.00000 0.00458 0.00461 1.91743 A42 1.87023 0.00084 0.00000 0.00779 0.00745 1.87768 A43 1.87384 -0.00034 0.00000 -0.00503 -0.00497 1.86888 A44 1.53346 0.00088 0.00000 0.00981 0.00943 1.54289 A45 1.79626 0.00234 0.00000 0.01283 0.01281 1.80907 A46 2.25918 -0.00152 0.00000 -0.03900 -0.03897 2.22022 A47 1.90461 -0.00103 0.00000 0.00218 0.00207 1.90667 A48 1.98797 0.00121 0.00000 0.02900 0.02892 2.01689 A49 1.86733 0.00060 0.00000 -0.00232 -0.00270 1.86462 A50 1.86732 0.00060 0.00000 -0.00231 -0.00270 1.86462 D1 2.96146 0.00041 0.00000 0.01822 0.01815 2.97961 D2 -0.60104 -0.00130 0.00000 0.01088 0.01087 -0.59018 D3 1.14260 -0.00027 0.00000 0.00306 0.00298 1.14558 D4 0.03845 0.00110 0.00000 0.04774 0.04768 0.08613 D5 2.75913 -0.00062 0.00000 0.04039 0.04040 2.79953 D6 -1.78041 0.00042 0.00000 0.03257 0.03252 -1.74789 D7 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D8 -2.92397 0.00070 0.00000 0.02977 0.02983 -2.89414 D9 2.92387 -0.00070 0.00000 -0.02967 -0.02973 2.89414 D10 -0.00004 0.00000 0.00000 0.00004 0.00003 0.00000 D11 -1.53136 0.00096 0.00000 -0.01396 -0.01395 -1.54531 D12 2.75092 0.00110 0.00000 -0.01282 -0.01282 2.73810 D13 0.57042 0.00114 0.00000 -0.01120 -0.01118 0.55924 D14 1.20506 -0.00071 0.00000 -0.02431 -0.02432 1.18074 D15 -0.79585 -0.00058 0.00000 -0.02317 -0.02319 -0.81904 D16 -2.97634 -0.00054 0.00000 -0.02155 -0.02155 -2.99789 D17 2.97700 -0.00050 0.00000 -0.01258 -0.01254 2.96445 D18 0.97609 -0.00036 0.00000 -0.01144 -0.01141 0.96468 D19 -1.20441 -0.00032 0.00000 -0.00982 -0.00977 -1.21418 D20 -0.99560 0.00027 0.00000 0.00287 0.00284 -0.99277 D21 3.00339 0.00164 0.00000 0.04201 0.04201 3.04540 D22 1.01296 0.00004 0.00000 0.00911 0.00895 1.02191 D23 -3.11888 0.00029 0.00000 0.00910 0.00907 -3.10980 D24 0.88011 0.00166 0.00000 0.04824 0.04825 0.92836 D25 -1.11031 0.00006 0.00000 0.01534 0.01519 -1.09512 D26 1.12419 0.00041 0.00000 0.00431 0.00432 1.12851 D27 -1.16001 0.00177 0.00000 0.04345 0.04350 -1.11651 D28 3.13275 0.00018 0.00000 0.01055 0.01044 -3.14000 D29 -2.96155 -0.00041 0.00000 -0.01812 -0.01804 -2.97959 D30 -0.03857 -0.00110 0.00000 -0.04760 -0.04755 -0.08611 D31 0.60113 0.00130 0.00000 -0.01098 -0.01097 0.59016 D32 -2.75907 0.00062 0.00000 -0.04047 -0.04048 -2.79955 D33 -1.14263 0.00027 0.00000 -0.00304 -0.00296 -1.14559 D34 1.78035 -0.00042 0.00000 -0.03252 -0.03246 1.74789 D35 -0.57042 -0.00114 0.00000 0.01125 0.01123 -0.55919 D36 1.53132 -0.00096 0.00000 0.01404 0.01404 1.54536 D37 -2.75094 -0.00110 0.00000 0.01289 0.01289 -2.73805 D38 2.97652 0.00053 0.00000 0.02139 0.02139 2.99791 D39 -1.20492 0.00071 0.00000 0.02418 0.02420 -1.18073 D40 0.79600 0.00058 0.00000 0.02303 0.02305 0.81905 D41 1.20454 0.00032 0.00000 0.00972 0.00968 1.21422 D42 -2.97690 0.00050 0.00000 0.01252 0.01248 -2.96441 D43 -0.97597 0.00036 0.00000 0.01136 0.01133 -0.96464 D44 0.99562 -0.00027 0.00000 -0.00286 -0.00282 0.99280 D45 -3.00336 -0.00164 0.00000 -0.04200 -0.04200 -3.04536 D46 -1.01296 -0.00004 0.00000 -0.00908 -0.00892 -1.02188 D47 3.11888 -0.00029 0.00000 -0.00908 -0.00905 3.10983 D48 -0.88010 -0.00166 0.00000 -0.04822 -0.04823 -0.92833 D49 1.11030 -0.00006 0.00000 -0.01530 -0.01515 1.09515 D50 -1.12418 -0.00041 0.00000 -0.00429 -0.00430 -1.12848 D51 1.16002 -0.00177 0.00000 -0.04343 -0.04348 1.11654 D52 -3.13276 -0.00018 0.00000 -0.01051 -0.01040 3.14002 D53 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D54 -2.08939 -0.00047 0.00000 -0.00399 -0.00400 -2.09339 D55 2.17732 -0.00064 0.00000 -0.00575 -0.00577 2.17154 D56 2.08940 0.00047 0.00000 0.00392 0.00393 2.09333 D57 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D58 -2.01645 -0.00017 0.00000 -0.00181 -0.00183 -2.01828 D59 -2.17732 0.00064 0.00000 0.00570 0.00572 -2.17160 D60 2.01649 0.00017 0.00000 0.00172 0.00174 2.01822 D61 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D62 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D63 1.77885 0.00016 0.00000 -0.01022 -0.01016 1.76869 D64 -1.93516 -0.00206 0.00000 -0.01340 -0.01335 -1.94851 D65 -1.77913 -0.00016 0.00000 0.01052 0.01046 -1.76867 D66 -0.00027 0.00000 0.00000 0.00031 0.00030 0.00004 D67 2.56890 -0.00222 0.00000 -0.00288 -0.00289 2.56602 D68 1.93522 0.00206 0.00000 0.01329 0.01325 1.94847 D69 -2.56910 0.00222 0.00000 0.00308 0.00309 -2.56601 D70 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D71 1.90251 0.00031 0.00000 0.03100 0.03097 1.93348 D72 -0.08385 -0.00002 0.00000 0.02979 0.02968 -0.05416 D73 -2.74991 0.00268 0.00000 0.05512 0.05539 -2.69451 D74 -2.19430 -0.00122 0.00000 0.02541 0.02537 -2.16893 D75 1.94073 0.00142 0.00000 0.05939 0.05938 2.00010 D76 -0.13356 -0.00015 0.00000 0.04690 0.04688 -0.08667 D77 2.19435 0.00122 0.00000 -0.02548 -0.02543 2.16892 D78 -1.94067 -0.00142 0.00000 -0.05946 -0.05945 -2.00012 D79 0.13360 0.00015 0.00000 -0.04696 -0.04694 0.08666 D80 -1.90252 -0.00031 0.00000 -0.03097 -0.03095 -1.93346 D81 0.08373 0.00002 0.00000 -0.02963 -0.02953 0.05421 D82 2.75008 -0.00268 0.00000 -0.05530 -0.05558 2.69450 Item Value Threshold Converged? Maximum Force 0.003749 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.211286 0.001800 NO RMS Displacement 0.034219 0.001200 NO Predicted change in Energy=-9.753281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.141674 1.554393 0.056089 2 6 0 -3.500571 0.894429 -1.106009 3 6 0 -3.500441 3.625019 -1.105691 4 6 0 -3.141607 2.964752 0.056250 5 1 0 -2.651469 1.013416 0.861038 6 1 0 -3.359261 -0.182708 -1.168060 7 1 0 -3.359011 4.702153 -1.167501 8 1 0 -2.651352 3.505499 0.861323 9 6 0 -4.546353 1.481237 -2.030833 10 1 0 -5.529905 1.122521 -1.700435 11 1 0 -4.420390 1.086805 -3.047178 12 6 0 -4.546260 3.038527 -2.030671 13 1 0 -5.529780 3.397289 -1.700227 14 1 0 -4.420223 3.433156 -3.046929 15 6 0 -1.735418 2.951090 -2.408692 16 6 0 0.049871 2.259536 -1.209415 17 6 0 -1.735506 1.568496 -2.408861 18 1 0 -2.100171 3.604260 -3.187467 19 1 0 1.094694 2.259528 -1.553272 20 1 0 0.014400 2.259395 -0.112516 21 1 0 -2.100319 0.915577 -3.187821 22 8 0 -0.622440 1.110500 -1.715409 23 8 0 -0.622322 3.408783 -1.715101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383775 0.000000 3 C 2.401237 2.730590 0.000000 4 C 1.410359 2.401238 1.383770 0.000000 5 H 1.086692 2.145788 3.377758 2.166941 0.000000 6 H 2.136213 1.088137 3.810854 3.384201 2.459455 7 H 3.384199 3.810851 1.088137 2.136210 4.268767 8 H 2.166940 3.377759 2.145783 1.086692 2.492083 9 C 2.516689 1.514366 2.558441 2.920624 3.488891 10 H 2.995921 2.126867 3.276422 3.490519 3.854664 11 H 3.388808 2.156667 3.325388 3.846198 4.290526 12 C 2.920630 2.558441 1.514364 2.516690 4.006655 13 H 3.490554 3.276445 2.126864 2.995942 4.530740 14 H 3.846188 3.325368 2.156668 3.388802 4.925022 15 C 3.162825 3.007092 2.295059 2.837868 3.909586 16 C 3.504952 3.805240 3.805262 3.504964 3.624476 17 C 2.837867 2.295048 3.007081 3.162820 3.440834 18 H 3.975844 3.692800 2.508979 3.466303 4.838057 19 H 4.586292 4.814562 4.814578 4.586301 4.627680 20 H 3.238249 3.899382 3.899414 3.238270 3.099537 21 H 3.466333 2.509003 3.692788 3.975852 4.087370 22 O 3.111557 2.949864 3.870071 3.594890 3.280924 23 O 3.594859 3.870051 2.949866 3.111535 4.060999 6 7 8 9 10 6 H 0.000000 7 H 4.884861 0.000000 8 H 4.268770 2.459449 0.000000 9 C 2.218621 3.539693 4.006649 0.000000 10 H 2.588192 4.220257 4.530702 1.097823 0.000000 11 H 2.503745 4.210755 4.925033 1.097451 1.745283 12 C 3.539691 2.218620 3.488892 1.557289 2.178920 13 H 4.220277 2.588186 3.854685 2.178918 2.274768 14 H 4.210732 2.503752 4.290521 2.204166 2.895424 15 C 3.741219 2.691251 3.440829 3.194464 4.271232 16 C 4.193858 4.193878 3.624498 4.733471 5.715575 17 C 2.691260 3.741197 3.909586 2.837495 3.885643 18 H 4.472632 2.621128 4.087329 3.439307 4.487022 19 H 5.094175 5.094186 4.627696 5.714474 6.723076 20 H 4.296466 4.296506 3.099576 5.008586 5.878204 21 H 2.621182 4.472601 4.838068 2.764358 3.743955 22 O 3.076063 4.548516 4.061041 3.953990 4.907503 23 O 4.548505 3.076059 3.280896 4.383279 5.414017 11 12 13 14 15 11 H 0.000000 12 C 2.204166 0.000000 13 H 2.895404 1.097823 0.000000 14 H 2.346352 1.097451 1.745283 0.000000 15 C 3.330510 2.837495 3.885641 2.801412 0.000000 16 C 4.973520 4.733467 5.715583 4.973488 2.259152 17 C 2.801441 3.194426 4.271202 3.330435 1.382594 18 H 3.426467 2.764341 3.743920 2.330594 1.079892 19 H 5.832939 5.714465 6.723076 5.832900 3.036369 20 H 5.445601 5.008591 5.878228 5.445583 2.968624 21 H 2.330628 3.439264 4.486985 3.426370 2.209866 22 O 4.024748 4.383268 5.414021 4.646594 2.259897 23 O 4.646647 3.953981 4.907495 4.024725 1.389076 16 17 18 19 20 16 C 0.000000 17 C 2.259155 0.000000 18 H 3.216155 2.209874 0.000000 19 H 1.099951 3.036378 3.832240 0.000000 20 H 1.097473 2.968622 3.966787 1.800782 0.000000 21 H 3.216152 1.079893 2.688683 3.832240 3.966785 22 O 1.424190 1.389084 3.251075 2.072463 2.072387 23 O 1.424194 2.259898 2.095259 2.072467 2.072387 21 22 23 21 H 0.000000 22 O 2.095261 0.000000 23 O 3.251070 2.298283 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 -0.771127 -0.705165 1.471441 2 6 0 -1.078448 -1.365294 0.294744 3 6 0 -1.078465 1.365296 0.294720 4 6 0 -0.771136 0.705194 1.471425 5 1 0 -0.316833 -1.246016 2.297272 6 1 0 -0.934489 -2.442430 0.239115 7 1 0 -0.934501 2.442431 0.239064 8 1 0 -0.316849 1.246067 2.297246 9 6 0 -2.082501 -0.778657 -0.675329 10 1 0 -3.079636 -1.137386 -0.388535 11 1 0 -1.911866 -1.173210 -1.685087 12 6 0 -2.082491 0.778632 -0.675360 13 1 0 -3.079631 1.137383 -0.388610 14 1 0 -1.911824 1.173142 -1.685129 15 6 0 0.742280 0.691300 -0.929173 16 6 0 2.473036 -0.000007 0.347677 17 6 0 0.742267 -0.691294 -0.929171 18 1 0 0.412158 1.344354 -1.723344 19 1 0 3.531993 -0.000002 0.050182 20 1 0 2.389276 -0.000014 1.441948 21 1 0 0.412156 -1.344330 -1.723363 22 8 0 1.823725 -1.149143 -0.187298 23 8 0 1.823718 1.149140 -0.187278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9292535 1.0121195 0.9435777 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 650.2861952068 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000044 0.008415 -0.000016 Ang= 0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.507972739 A.U. after 12 cycles NFock= 12 Conv=0.93D-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 -0.000388347 0.000419139 0.000553177 2 6 0.000489906 0.000000995 -0.000880354 3 6 0.000490392 0.000001065 -0.000883268 4 6 -0.000387611 -0.000420669 0.000556425 5 1 -0.000032002 0.000000543 0.000051057 6 1 -0.000204655 -0.000043476 0.000251175 7 1 -0.000205517 0.000043814 0.000251659 8 1 -0.000032119 -0.000000540 0.000050991 9 6 -0.000473110 -0.000106078 0.000189399 10 1 -0.000048767 -0.000022124 -0.000070985 11 1 0.000085692 0.000017561 0.000020476 12 6 -0.000475130 0.000105797 0.000189782 13 1 -0.000048694 0.000022084 -0.000071402 14 1 0.000085906 -0.000017281 0.000020541 15 6 -0.000629218 0.001138849 0.000478841 16 6 0.000481068 0.000000569 0.000056834 17 6 -0.000625598 -0.001139758 0.000476450 18 1 0.000208403 -0.000249765 -0.000486534 19 1 0.000061524 0.000000111 -0.000218296 20 1 0.000180236 0.000000100 -0.000189484 21 1 0.000208015 0.000249671 -0.000485436 22 8 0.000628248 0.000160175 0.000069297 23 8 0.000631377 -0.000160782 0.000069656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139758 RMS 0.000377538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791313 RMS 0.000229401 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 0.00246 0.00407 Eigenvalues --- 0.01336 0.01419 0.01493 0.01590 0.02270 Eigenvalues --- 0.02363 0.02510 0.02803 0.03157 0.03469 Eigenvalues --- 0.03552 0.03984 0.04260 0.04615 0.05129 Eigenvalues --- 0.05135 0.05410 0.07103 0.07186 0.07366 Eigenvalues --- 0.07475 0.07815 0.08406 0.09139 0.09432 Eigenvalues --- 0.09471 0.09975 0.10477 0.10875 0.11675 Eigenvalues --- 0.11712 0.12628 0.14483 0.18549 0.18976 Eigenvalues --- 0.23522 0.25299 0.25726 0.26048 0.28474 Eigenvalues --- 0.29685 0.29904 0.30247 0.31295 0.31679 Eigenvalues --- 0.31956 0.32539 0.33696 0.35082 0.35086 Eigenvalues --- 0.35790 0.35866 0.37423 0.38575 0.38925 Eigenvalues --- 0.41346 0.41595 0.43677 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D82 1 -0.56254 -0.56254 0.17341 -0.17337 -0.15319 D73 R17 D2 D31 D35 1 0.15315 0.12483 -0.11796 0.11795 -0.11222 RFO step: Lambda0=5.930077046D-06 Lambda=-1.70576574D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02248277 RMS(Int)= 0.00040853 Iteration 2 RMS(Cart)= 0.00049054 RMS(Int)= 0.00009931 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61496 0.00047 0.00000 -0.00033 -0.00035 2.61461 R2 2.66519 -0.00027 0.00000 0.00065 0.00061 2.66580 R3 2.05355 0.00002 0.00000 0.00002 0.00002 2.05357 R4 2.05628 0.00000 0.00000 0.00013 0.00013 2.05641 R5 2.86174 0.00018 0.00000 0.00061 0.00063 2.86237 R6 4.33701 0.00050 0.00000 0.01983 0.01982 4.35684 R7 2.61495 0.00047 0.00000 -0.00029 -0.00030 2.61464 R8 2.05628 0.00000 0.00000 0.00013 0.00013 2.05641 R9 2.86173 0.00018 0.00000 0.00063 0.00066 2.86239 R10 4.33703 0.00050 0.00000 0.01918 0.01917 4.35621 R11 2.05355 0.00002 0.00000 0.00001 0.00001 2.05356 R12 2.07458 0.00003 0.00000 0.00013 0.00013 2.07471 R13 2.07388 -0.00001 0.00000 0.00007 0.00007 2.07395 R14 2.94285 0.00000 0.00000 0.00063 0.00069 2.94354 R15 2.07459 0.00003 0.00000 0.00012 0.00012 2.07471 R16 2.07388 -0.00001 0.00000 0.00006 0.00006 2.07395 R17 2.61272 0.00079 0.00000 0.00043 0.00043 2.61316 R18 2.04070 0.00013 0.00000 0.00082 0.00082 2.04152 R19 2.62497 0.00071 0.00000 0.00077 0.00078 2.62575 R20 2.07861 0.00013 0.00000 0.00190 0.00190 2.08050 R21 2.07392 -0.00019 0.00000 -0.00022 -0.00022 2.07370 R22 2.69133 0.00006 0.00000 -0.00005 -0.00007 2.69126 R23 2.69134 0.00006 0.00000 -0.00010 -0.00012 2.69122 R24 2.04070 0.00013 0.00000 0.00080 0.00080 2.04150 R25 2.62499 0.00071 0.00000 0.00069 0.00069 2.62568 A1 2.06808 0.00000 0.00000 0.00062 0.00064 2.06872 A2 2.09629 0.00003 0.00000 0.00029 0.00028 2.09657 A3 2.09176 -0.00003 0.00000 -0.00045 -0.00046 2.09130 A4 2.07867 -0.00001 0.00000 -0.00175 -0.00178 2.07689 A5 2.10269 -0.00012 0.00000 0.00019 0.00018 2.10288 A6 1.70842 0.00033 0.00000 0.00000 0.00003 1.70845 A7 2.02465 0.00000 0.00000 -0.00014 -0.00011 2.02454 A8 1.72996 -0.00001 0.00000 0.00542 0.00543 1.73539 A9 1.64147 -0.00003 0.00000 -0.00120 -0.00123 1.64023 A10 2.07867 -0.00001 0.00000 -0.00177 -0.00180 2.07687 A11 2.10270 -0.00012 0.00000 0.00011 0.00010 2.10280 A12 1.70842 0.00033 0.00000 0.00015 0.00018 1.70860 A13 2.02465 0.00000 0.00000 -0.00016 -0.00013 2.02452 A14 1.72993 -0.00001 0.00000 0.00542 0.00543 1.73537 A15 1.64146 -0.00003 0.00000 -0.00106 -0.00109 1.64037 A16 2.06808 0.00000 0.00000 0.00058 0.00060 2.06868 A17 2.09176 -0.00003 0.00000 -0.00043 -0.00045 2.09131 A18 2.09629 0.00003 0.00000 0.00031 0.00030 2.09659 A19 1.88418 0.00006 0.00000 0.00079 0.00079 1.88498 A20 1.92521 -0.00006 0.00000 -0.00128 -0.00127 1.92393 A21 1.96859 0.00000 0.00000 0.00038 0.00037 1.96897 A22 1.83808 0.00000 0.00000 -0.00004 -0.00005 1.83803 A23 1.90369 -0.00002 0.00000 0.00122 0.00122 1.90491 A24 1.93853 0.00002 0.00000 -0.00101 -0.00100 1.93753 A25 1.96860 0.00000 0.00000 0.00038 0.00037 1.96896 A26 1.88418 0.00006 0.00000 0.00077 0.00077 1.88495 A27 1.92521 -0.00006 0.00000 -0.00127 -0.00127 1.92394 A28 1.90368 -0.00002 0.00000 0.00124 0.00123 1.90492 A29 1.93853 0.00002 0.00000 -0.00102 -0.00101 1.93752 A30 1.83807 0.00000 0.00000 -0.00002 -0.00002 1.83805 A31 1.86885 -0.00011 0.00000 -0.00097 -0.00096 1.86789 A32 1.54285 -0.00003 0.00000 0.00316 0.00313 1.54598 A33 1.80907 0.00078 0.00000 0.00223 0.00233 1.81140 A34 2.22023 -0.00005 0.00000 -0.00590 -0.00585 2.21438 A35 1.90668 -0.00029 0.00000 0.00024 0.00006 1.90675 A36 2.01690 0.00004 0.00000 0.00333 0.00342 2.02032 A37 1.92106 0.00000 0.00000 0.00004 0.00004 1.92110 A38 1.91488 -0.00001 0.00000 0.00084 0.00097 1.91585 A39 1.91488 -0.00001 0.00000 0.00085 0.00097 1.91585 A40 1.91743 0.00009 0.00000 -0.00162 -0.00148 1.91595 A41 1.91743 0.00009 0.00000 -0.00158 -0.00144 1.91599 A42 1.87768 -0.00016 0.00000 0.00149 0.00096 1.87864 A43 1.86888 -0.00011 0.00000 -0.00115 -0.00114 1.86774 A44 1.54289 -0.00003 0.00000 0.00292 0.00289 1.54578 A45 1.80907 0.00078 0.00000 0.00222 0.00232 1.81139 A46 2.22022 -0.00005 0.00000 -0.00578 -0.00573 2.21449 A47 1.90667 -0.00028 0.00000 0.00030 0.00012 1.90679 A48 2.01689 0.00004 0.00000 0.00340 0.00348 2.02038 A49 1.86462 0.00037 0.00000 0.00217 0.00148 1.86611 A50 1.86462 0.00037 0.00000 0.00217 0.00149 1.86611 D1 2.97961 0.00010 0.00000 0.00686 0.00684 2.98645 D2 -0.59018 -0.00023 0.00000 0.00234 0.00233 -0.58784 D3 1.14558 -0.00008 0.00000 0.00097 0.00093 1.14652 D4 0.08613 0.00013 0.00000 0.00483 0.00482 0.09096 D5 2.79953 -0.00020 0.00000 0.00031 0.00032 2.79985 D6 -1.74789 -0.00005 0.00000 -0.00106 -0.00108 -1.74898 D7 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D8 -2.89414 0.00002 0.00000 -0.00213 -0.00212 -2.89625 D9 2.89414 -0.00002 0.00000 0.00208 0.00207 2.89621 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.54531 0.00019 0.00000 -0.00472 -0.00472 -1.55003 D12 2.73810 0.00019 0.00000 -0.00443 -0.00443 2.73367 D13 0.55924 0.00021 0.00000 -0.00241 -0.00242 0.55683 D14 1.18074 -0.00013 0.00000 -0.00949 -0.00949 1.17125 D15 -0.81904 -0.00013 0.00000 -0.00920 -0.00921 -0.82824 D16 -2.99789 -0.00011 0.00000 -0.00718 -0.00719 -3.00508 D17 2.96445 -0.00016 0.00000 -0.00402 -0.00403 2.96043 D18 0.96468 -0.00016 0.00000 -0.00374 -0.00374 0.96094 D19 -1.21418 -0.00014 0.00000 -0.00171 -0.00173 -1.21590 D20 -0.99277 0.00011 0.00000 0.00022 0.00025 -0.99252 D21 3.04540 0.00020 0.00000 0.00554 0.00553 3.05092 D22 1.02191 0.00009 0.00000 0.00109 0.00097 1.02288 D23 -3.10980 0.00003 0.00000 0.00064 0.00069 -3.10911 D24 0.92836 0.00012 0.00000 0.00596 0.00596 0.93433 D25 -1.09512 0.00002 0.00000 0.00151 0.00141 -1.09372 D26 1.12851 0.00003 0.00000 0.00017 0.00019 1.12870 D27 -1.11651 0.00012 0.00000 0.00549 0.00547 -1.11105 D28 -3.14000 0.00002 0.00000 0.00104 0.00091 -3.13909 D29 -2.97959 -0.00010 0.00000 -0.00699 -0.00697 -2.98656 D30 -0.08611 -0.00013 0.00000 -0.00501 -0.00500 -0.09111 D31 0.59016 0.00023 0.00000 -0.00213 -0.00213 0.58803 D32 -2.79955 0.00020 0.00000 -0.00015 -0.00016 -2.79971 D33 -1.14559 0.00008 0.00000 -0.00100 -0.00097 -1.14656 D34 1.74789 0.00005 0.00000 0.00098 0.00100 1.74888 D35 -0.55919 -0.00021 0.00000 0.00197 0.00198 -0.55722 D36 1.54536 -0.00019 0.00000 0.00428 0.00428 1.54964 D37 -2.73805 -0.00019 0.00000 0.00401 0.00401 -2.73404 D38 2.99791 0.00011 0.00000 0.00706 0.00707 3.00498 D39 -1.18073 0.00013 0.00000 0.00937 0.00937 -1.17135 D40 0.81905 0.00013 0.00000 0.00910 0.00910 0.82815 D41 1.21422 0.00014 0.00000 0.00152 0.00153 1.21575 D42 -2.96441 0.00016 0.00000 0.00383 0.00383 -2.96058 D43 -0.96464 0.00016 0.00000 0.00356 0.00357 -0.96107 D44 0.99280 -0.00011 0.00000 -0.00041 -0.00045 0.99236 D45 -3.04536 -0.00020 0.00000 -0.00574 -0.00573 -3.05109 D46 -1.02188 -0.00009 0.00000 -0.00130 -0.00118 -1.02306 D47 3.10983 -0.00003 0.00000 -0.00082 -0.00086 3.10897 D48 -0.92833 -0.00012 0.00000 -0.00614 -0.00614 -0.93448 D49 1.09515 -0.00001 0.00000 -0.00170 -0.00159 1.09356 D50 -1.12848 -0.00003 0.00000 -0.00033 -0.00035 -1.12883 D51 1.11654 -0.00012 0.00000 -0.00566 -0.00564 1.11090 D52 3.14002 -0.00002 0.00000 -0.00121 -0.00109 3.13894 D53 -0.00003 0.00000 0.00000 0.00026 0.00026 0.00023 D54 -2.09339 -0.00007 0.00000 -0.00179 -0.00179 -2.09518 D55 2.17154 -0.00007 0.00000 -0.00192 -0.00192 2.16962 D56 2.09333 0.00007 0.00000 0.00234 0.00234 2.09566 D57 -0.00003 0.00000 0.00000 0.00028 0.00028 0.00025 D58 -2.01828 0.00000 0.00000 0.00015 0.00015 -2.01813 D59 -2.17160 0.00007 0.00000 0.00244 0.00244 -2.16917 D60 2.01822 0.00000 0.00000 0.00038 0.00038 2.01861 D61 -0.00003 0.00000 0.00000 0.00025 0.00025 0.00023 D62 -0.00002 0.00000 0.00000 0.00011 0.00011 0.00009 D63 1.76869 -0.00016 0.00000 0.00038 0.00037 1.76906 D64 -1.94851 -0.00071 0.00000 -0.00203 -0.00206 -1.95058 D65 -1.76867 0.00016 0.00000 -0.00056 -0.00055 -1.76923 D66 0.00004 0.00000 0.00000 -0.00030 -0.00030 -0.00026 D67 2.56602 -0.00056 0.00000 -0.00270 -0.00273 2.56329 D68 1.94847 0.00071 0.00000 0.00233 0.00236 1.95083 D69 -2.56601 0.00056 0.00000 0.00259 0.00262 -2.56339 D70 -0.00003 0.00000 0.00000 0.00019 0.00019 0.00016 D71 1.93348 0.00019 0.00000 0.03828 0.03827 1.97175 D72 -0.05416 0.00005 0.00000 0.03819 0.03820 -0.01597 D73 -2.69451 0.00056 0.00000 0.04396 0.04401 -2.65050 D74 -2.16893 0.00020 0.00000 0.05903 0.05910 -2.10983 D75 2.00010 0.00015 0.00000 0.05946 0.05938 2.05949 D76 -0.08667 0.00009 0.00000 0.06140 0.06139 -0.02528 D77 2.16892 -0.00020 0.00000 -0.05891 -0.05899 2.10993 D78 -2.00012 -0.00015 0.00000 -0.05932 -0.05924 -2.05937 D79 0.08666 -0.00009 0.00000 -0.06129 -0.06128 0.02538 D80 -1.93346 -0.00019 0.00000 -0.03840 -0.03838 -1.97185 D81 0.05421 -0.00005 0.00000 -0.03849 -0.03850 0.01571 D82 2.69450 -0.00056 0.00000 -0.04382 -0.04386 2.65063 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.167385 0.001800 NO RMS Displacement 0.022446 0.001200 NO Predicted change in Energy=-8.516926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.163740 1.554191 0.064066 2 6 0 -3.513426 0.893556 -1.100238 3 6 0 -3.513045 3.625807 -1.099999 4 6 0 -3.163565 2.964872 0.064219 5 1 0 -2.681467 1.013609 0.874067 6 1 0 -3.376826 -0.184581 -1.156395 7 1 0 -3.376276 4.703937 -1.155901 8 1 0 -2.681161 3.505169 0.874330 9 6 0 -4.550014 1.481072 -2.035450 10 1 0 -5.537113 1.121046 -1.717047 11 1 0 -4.411674 1.087718 -3.050640 12 6 0 -4.549924 3.038727 -2.035183 13 1 0 -5.536895 3.398769 -1.716409 14 1 0 -4.411768 3.432402 -3.050272 15 6 0 -1.729146 2.951176 -2.394817 16 6 0 0.079289 2.259650 -1.227760 17 6 0 -1.729105 1.568352 -2.394978 18 1 0 -2.088882 3.599523 -3.180523 19 1 0 1.104985 2.259631 -1.627823 20 1 0 0.102976 2.259569 -0.130659 21 1 0 -2.088973 0.920076 -3.180673 22 8 0 -0.619925 1.110185 -1.694711 23 8 0 -0.619831 3.409195 -1.694589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383591 0.000000 3 C 2.401803 2.732252 0.000000 4 C 1.410681 2.401815 1.383610 0.000000 5 H 1.086701 2.145798 3.378171 2.166957 0.000000 6 H 2.135008 1.088206 3.813240 3.384440 2.458040 7 H 3.384434 3.813255 1.088207 2.135014 4.268730 8 H 2.166962 3.378181 2.145825 1.086699 2.491560 9 C 2.516957 1.514699 2.559347 2.921046 3.489310 10 H 2.998813 2.127796 3.278937 3.493756 3.857477 11 H 3.387674 2.156065 3.324820 3.844974 4.289806 12 C 2.920994 2.559338 1.514711 2.516930 4.006991 13 H 3.493483 3.278748 2.127787 2.998599 4.533545 14 H 3.845043 3.324965 2.156078 3.387720 4.923916 15 C 3.171077 3.015525 2.305206 2.846858 3.917484 16 C 3.561421 3.845787 3.845461 3.561271 3.686742 17 C 2.846977 2.305538 3.015383 3.171056 3.449839 18 H 3.983222 3.698536 2.521410 3.476503 4.845390 19 H 4.645659 4.845021 4.844712 4.645524 4.706298 20 H 3.347672 3.985529 3.985202 3.347495 3.211699 21 H 3.476428 2.521503 3.698399 3.983121 4.098867 22 O 3.124329 2.961870 3.879714 3.606079 3.295133 23 O 3.606297 3.880024 2.961612 3.124326 4.072735 6 7 8 9 10 6 H 0.000000 7 H 4.888519 0.000000 8 H 4.268729 2.458062 0.000000 9 C 2.218898 3.540921 4.007044 0.000000 10 H 2.585698 4.221517 4.533843 1.097891 0.000000 11 H 2.505558 4.211784 4.923834 1.097487 1.745335 12 C 3.540925 2.218899 3.489285 1.557655 2.180196 13 H 4.221364 2.585713 3.857262 2.180202 2.277722 14 H 4.211941 2.505531 4.289849 2.203784 2.895904 15 C 3.752534 2.705572 3.449719 3.201194 4.278944 16 C 4.233685 4.233277 3.686487 4.763296 5.751503 17 C 2.705892 3.752383 3.917403 2.845067 3.893662 18 H 4.480551 2.641250 4.098967 3.443282 4.491648 19 H 5.126700 5.126308 4.706064 5.722878 6.739570 20 H 4.374360 4.373928 3.211377 5.087691 5.968540 21 H 2.641313 4.480452 4.845249 2.771817 3.751301 22 O 3.093010 4.561013 4.072421 3.962229 4.917251 23 O 4.561349 3.092658 3.295094 4.390921 5.423633 11 12 13 14 15 11 H 0.000000 12 C 2.203793 0.000000 13 H 2.896075 1.097888 0.000000 14 H 2.344684 1.097485 1.745346 0.000000 15 C 3.331446 2.844959 3.893524 2.803152 0.000000 16 C 4.986488 4.763245 5.751338 4.986631 2.260678 17 C 2.803049 3.201325 4.279036 3.331783 1.382824 18 H 3.423652 2.771826 3.751363 2.332529 1.080323 19 H 5.816469 5.722843 6.739440 5.816642 3.016424 20 H 5.502871 5.087610 5.968293 5.502962 2.993560 21 H 2.332370 3.443415 4.491786 3.424056 2.207353 22 O 4.026960 4.390910 5.423530 4.648474 2.260479 23 O 4.648248 3.962182 4.917124 4.027059 1.389489 16 17 18 19 20 16 C 0.000000 17 C 2.260658 0.000000 18 H 3.210842 2.207301 0.000000 19 H 1.100956 3.016365 3.795652 0.000000 20 H 1.097356 2.993566 3.987654 1.801533 0.000000 21 H 3.210870 1.080316 2.679447 3.795671 3.987664 22 O 1.424153 1.389449 3.249965 2.073889 2.071214 23 O 1.424132 2.260472 2.098175 2.073872 2.071223 21 22 23 21 H 0.000000 22 O 2.098172 0.000000 23 O 3.250006 2.299010 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 -0.794034 -0.705520 1.471932 2 6 0 -1.090172 -1.366155 0.292870 3 6 0 -1.089801 1.366097 0.293126 4 6 0 -0.793866 0.705161 1.472092 5 1 0 -0.349265 -1.246102 2.303117 6 1 0 -0.951151 -2.444292 0.243012 7 1 0 -0.950620 2.444226 0.243530 8 1 0 -0.348970 1.245458 2.303394 9 6 0 -2.082959 -0.778638 -0.688716 10 1 0 -3.083572 -1.138663 -0.415734 11 1 0 -1.898391 -1.171992 -1.696527 12 6 0 -2.082880 0.779017 -0.688445 13 1 0 -3.083382 1.139059 -0.415087 14 1 0 -1.898500 1.172692 -1.696164 15 6 0 0.751381 0.691464 -0.918854 16 6 0 2.504618 -0.000063 0.329591 17 6 0 0.751429 -0.691360 -0.919013 18 1 0 0.427911 1.339812 -1.720172 19 1 0 3.547518 -0.000082 -0.023202 20 1 0 2.478167 -0.000144 1.426629 21 1 0 0.427825 -1.339635 -1.720326 22 8 0 1.827463 -1.149527 -0.168811 23 8 0 1.827553 1.149483 -0.168685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9302951 1.0030174 0.9350993 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 649.0405448559 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000060 0.002140 0.000022 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508087164 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 -0.000110202 -0.000054705 -0.000082803 2 6 -0.000044303 -0.000020616 0.000068380 3 6 -0.000049948 0.000018408 0.000075358 4 6 -0.000110052 0.000056875 -0.000088506 5 1 -0.000002523 -0.000016680 -0.000019121 6 1 0.000003829 0.000011869 -0.000035556 7 1 0.000005845 -0.000012449 -0.000036861 8 1 -0.000001746 0.000016555 -0.000019332 9 6 0.000051549 0.000067648 -0.000029890 10 1 0.000040004 0.000016190 0.000012792 11 1 -0.000023293 0.000013323 0.000011781 12 6 0.000056457 -0.000066918 -0.000030452 13 1 0.000039583 -0.000016257 0.000013100 14 1 -0.000023431 -0.000013334 0.000011569 15 6 0.000081675 -0.000167280 -0.000054503 16 6 0.000043396 -0.000001882 0.000297431 17 6 0.000067453 0.000167848 -0.000046111 18 1 -0.000040260 0.000072023 0.000092866 19 1 -0.000000101 -0.000000228 -0.000163769 20 1 0.000159173 0.000000113 -0.000342568 21 1 -0.000037993 -0.000071624 0.000090420 22 8 -0.000047862 0.000146173 0.000137646 23 8 -0.000057250 -0.000145056 0.000138131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342568 RMS 0.000088137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338617 RMS 0.000067624 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 0.00089 0.00188 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01590 0.02274 Eigenvalues --- 0.02362 0.02509 0.02790 0.03170 0.03468 Eigenvalues --- 0.03552 0.03984 0.04262 0.04615 0.05129 Eigenvalues --- 0.05132 0.05421 0.07102 0.07152 0.07366 Eigenvalues --- 0.07439 0.07817 0.08406 0.09130 0.09427 Eigenvalues --- 0.09470 0.09963 0.10477 0.10872 0.11675 Eigenvalues --- 0.11715 0.12624 0.14481 0.18546 0.18949 Eigenvalues --- 0.23497 0.25299 0.25726 0.26023 0.28474 Eigenvalues --- 0.29675 0.29868 0.30246 0.31295 0.31677 Eigenvalues --- 0.31946 0.32523 0.33678 0.35082 0.35086 Eigenvalues --- 0.35789 0.35865 0.37404 0.38575 0.38920 Eigenvalues --- 0.41344 0.41583 0.43669 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D82 1 0.56239 0.56235 -0.17309 0.17304 0.15183 D73 R17 D2 D31 D35 1 -0.15182 -0.12492 0.11788 -0.11787 0.11213 RFO step: Lambda0=1.508114492D-07 Lambda=-1.31405827D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03600586 RMS(Int)= 0.00144548 Iteration 2 RMS(Cart)= 0.00174252 RMS(Int)= 0.00040258 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00040258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61461 -0.00013 0.00000 0.00017 0.00011 2.61471 R2 2.66580 0.00005 0.00000 -0.00017 -0.00030 2.66550 R3 2.05357 -0.00001 0.00000 -0.00030 -0.00030 2.05326 R4 2.05641 -0.00001 0.00000 0.00009 0.00009 2.05650 R5 2.86237 -0.00005 0.00000 -0.00002 0.00008 2.86244 R6 4.35684 0.00003 0.00000 -0.00570 -0.00573 4.35111 R7 2.61464 -0.00013 0.00000 -0.00016 -0.00023 2.61442 R8 2.05641 -0.00001 0.00000 0.00007 0.00007 2.05648 R9 2.86239 -0.00005 0.00000 -0.00024 -0.00015 2.86224 R10 4.35621 0.00003 0.00000 0.00020 0.00017 4.35638 R11 2.05356 -0.00001 0.00000 -0.00028 -0.00028 2.05328 R12 2.07471 -0.00004 0.00000 -0.00021 -0.00021 2.07450 R13 2.07395 -0.00002 0.00000 0.00005 0.00005 2.07400 R14 2.94354 -0.00010 0.00000 -0.00079 -0.00056 2.94299 R15 2.07471 -0.00004 0.00000 -0.00016 -0.00016 2.07455 R16 2.07395 -0.00002 0.00000 0.00008 0.00008 2.07403 R17 2.61316 -0.00007 0.00000 -0.00003 -0.00005 2.61311 R18 2.04152 -0.00001 0.00000 0.00044 0.00044 2.04196 R19 2.62575 0.00005 0.00000 -0.00045 -0.00044 2.62532 R20 2.08050 0.00006 0.00000 0.00366 0.00366 2.08417 R21 2.07370 -0.00034 0.00000 -0.00223 -0.00223 2.07148 R22 2.69126 -0.00009 0.00000 -0.00257 -0.00263 2.68863 R23 2.69122 -0.00009 0.00000 -0.00216 -0.00223 2.68899 R24 2.04150 -0.00001 0.00000 0.00057 0.00057 2.04207 R25 2.62568 0.00005 0.00000 0.00028 0.00032 2.62600 A1 2.06872 0.00000 0.00000 -0.00035 -0.00028 2.06844 A2 2.09657 -0.00003 0.00000 0.00047 0.00044 2.09701 A3 2.09130 0.00002 0.00000 0.00047 0.00043 2.09173 A4 2.07689 0.00002 0.00000 -0.00007 -0.00016 2.07673 A5 2.10288 -0.00002 0.00000 0.00017 0.00015 2.10302 A6 1.70845 0.00007 0.00000 -0.00163 -0.00153 1.70692 A7 2.02454 0.00000 0.00000 -0.00092 -0.00080 2.02374 A8 1.73539 0.00000 0.00000 0.00126 0.00128 1.73667 A9 1.64023 -0.00006 0.00000 0.00240 0.00227 1.64250 A10 2.07687 0.00002 0.00000 0.00011 0.00003 2.07689 A11 2.10280 -0.00002 0.00000 0.00092 0.00089 2.10370 A12 1.70860 0.00007 0.00000 -0.00302 -0.00292 1.70567 A13 2.02452 0.00000 0.00000 -0.00074 -0.00062 2.02390 A14 1.73537 -0.00001 0.00000 0.00134 0.00137 1.73674 A15 1.64037 -0.00006 0.00000 0.00110 0.00097 1.64134 A16 2.06868 0.00000 0.00000 0.00003 0.00010 2.06878 A17 2.09131 0.00002 0.00000 0.00038 0.00033 2.09164 A18 2.09659 -0.00003 0.00000 0.00030 0.00027 2.09686 A19 1.88498 -0.00002 0.00000 -0.00009 -0.00008 1.88490 A20 1.92393 0.00002 0.00000 -0.00012 -0.00011 1.92382 A21 1.96897 0.00001 0.00000 0.00000 -0.00004 1.96893 A22 1.83803 0.00000 0.00000 0.00001 0.00000 1.83804 A23 1.90491 0.00000 0.00000 0.00031 0.00030 1.90520 A24 1.93753 -0.00001 0.00000 -0.00010 -0.00007 1.93746 A25 1.96896 0.00001 0.00000 0.00000 -0.00004 1.96893 A26 1.88495 -0.00002 0.00000 0.00016 0.00018 1.88513 A27 1.92394 0.00002 0.00000 -0.00018 -0.00017 1.92377 A28 1.90492 0.00000 0.00000 0.00021 0.00020 1.90511 A29 1.93752 -0.00001 0.00000 0.00000 0.00004 1.93755 A30 1.83805 0.00000 0.00000 -0.00020 -0.00020 1.83785 A31 1.86789 0.00000 0.00000 -0.00065 -0.00063 1.86726 A32 1.54598 -0.00014 0.00000 -0.00250 -0.00259 1.54339 A33 1.81140 0.00019 0.00000 -0.00538 -0.00496 1.80644 A34 2.21438 0.00008 0.00000 0.00140 0.00159 2.21597 A35 1.90675 -0.00006 0.00000 -0.00030 -0.00103 1.90572 A36 2.02032 -0.00004 0.00000 0.00366 0.00404 2.02435 A37 1.92110 -0.00001 0.00000 -0.00089 -0.00092 1.92018 A38 1.91585 -0.00001 0.00000 0.00178 0.00229 1.91815 A39 1.91585 -0.00001 0.00000 0.00177 0.00228 1.91813 A40 1.91595 0.00007 0.00000 -0.00143 -0.00087 1.91508 A41 1.91599 0.00007 0.00000 -0.00184 -0.00127 1.91472 A42 1.87864 -0.00012 0.00000 0.00065 -0.00152 1.87712 A43 1.86774 0.00000 0.00000 0.00083 0.00085 1.86858 A44 1.54578 -0.00014 0.00000 -0.00047 -0.00056 1.54522 A45 1.81139 0.00019 0.00000 -0.00526 -0.00483 1.80656 A46 2.21449 0.00008 0.00000 0.00034 0.00054 2.21503 A47 1.90679 -0.00006 0.00000 -0.00079 -0.00150 1.90530 A48 2.02038 -0.00004 0.00000 0.00307 0.00345 2.02383 A49 1.86611 0.00012 0.00000 0.00212 -0.00063 1.86547 A50 1.86611 0.00012 0.00000 0.00206 -0.00074 1.86537 D1 2.98645 0.00000 0.00000 0.00214 0.00209 2.98853 D2 -0.58784 0.00000 0.00000 -0.00020 -0.00021 -0.58805 D3 1.14652 -0.00004 0.00000 0.00167 0.00156 1.14808 D4 0.09096 0.00001 0.00000 -0.00066 -0.00067 0.09028 D5 2.79985 0.00001 0.00000 -0.00300 -0.00297 2.79688 D6 -1.74898 -0.00003 0.00000 -0.00113 -0.00120 -1.75017 D7 -0.00005 0.00000 0.00000 0.00047 0.00047 0.00042 D8 -2.89625 0.00002 0.00000 -0.00279 -0.00275 -2.89901 D9 2.89621 -0.00002 0.00000 0.00326 0.00322 2.89943 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.55003 0.00002 0.00000 0.00097 0.00098 -1.54905 D12 2.73367 0.00001 0.00000 0.00107 0.00107 2.73474 D13 0.55683 0.00001 0.00000 0.00130 0.00128 0.55810 D14 1.17125 0.00002 0.00000 -0.00111 -0.00111 1.17014 D15 -0.82824 0.00002 0.00000 -0.00100 -0.00101 -0.82925 D16 -3.00508 0.00001 0.00000 -0.00078 -0.00081 -3.00589 D17 2.96043 -0.00002 0.00000 0.00138 0.00136 2.96179 D18 0.96094 -0.00002 0.00000 0.00148 0.00146 0.96239 D19 -1.21590 -0.00003 0.00000 0.00171 0.00166 -1.21425 D20 -0.99252 0.00003 0.00000 -0.00041 -0.00028 -0.99280 D21 3.05092 0.00000 0.00000 -0.00078 -0.00083 3.05009 D22 1.02288 0.00005 0.00000 -0.00335 -0.00381 1.01907 D23 -3.10911 0.00000 0.00000 -0.00021 -0.00003 -3.10914 D24 0.93433 -0.00004 0.00000 -0.00058 -0.00058 0.93375 D25 -1.09372 0.00002 0.00000 -0.00315 -0.00355 -1.09727 D26 1.12870 0.00001 0.00000 -0.00001 0.00007 1.12877 D27 -1.11105 -0.00003 0.00000 -0.00038 -0.00047 -1.11152 D28 -3.13909 0.00003 0.00000 -0.00295 -0.00345 3.14065 D29 -2.98656 0.00000 0.00000 -0.00107 -0.00102 -2.98758 D30 -0.09111 -0.00001 0.00000 0.00222 0.00223 -0.08889 D31 0.58803 0.00000 0.00000 -0.00165 -0.00164 0.58639 D32 -2.79971 -0.00001 0.00000 0.00164 0.00160 -2.79811 D33 -1.14656 0.00004 0.00000 -0.00130 -0.00119 -1.14775 D34 1.74888 0.00003 0.00000 0.00198 0.00206 1.75094 D35 -0.55722 -0.00001 0.00000 0.00255 0.00257 -0.55464 D36 1.54964 -0.00002 0.00000 0.00292 0.00292 1.55255 D37 -2.73404 -0.00001 0.00000 0.00268 0.00268 -2.73136 D38 3.00498 -0.00001 0.00000 0.00180 0.00183 3.00681 D39 -1.17135 -0.00002 0.00000 0.00217 0.00217 -1.16918 D40 0.82815 -0.00002 0.00000 0.00193 0.00194 0.83009 D41 1.21575 0.00003 0.00000 -0.00015 -0.00010 1.21565 D42 -2.96058 0.00002 0.00000 0.00022 0.00025 -2.96034 D43 -0.96107 0.00002 0.00000 -0.00002 0.00001 -0.96106 D44 0.99236 -0.00003 0.00000 0.00200 0.00187 0.99423 D45 -3.05109 0.00000 0.00000 0.00243 0.00248 -3.04861 D46 -1.02306 -0.00005 0.00000 0.00506 0.00553 -1.01753 D47 3.10897 0.00000 0.00000 0.00163 0.00144 3.11041 D48 -0.93448 0.00004 0.00000 0.00206 0.00205 -0.93243 D49 1.09356 -0.00002 0.00000 0.00469 0.00510 1.09866 D50 -1.12883 -0.00001 0.00000 0.00133 0.00124 -1.12759 D51 1.11090 0.00003 0.00000 0.00176 0.00185 1.11276 D52 3.13894 -0.00003 0.00000 0.00439 0.00491 -3.13934 D53 0.00023 0.00000 0.00000 -0.00227 -0.00227 -0.00204 D54 -2.09518 0.00002 0.00000 -0.00262 -0.00260 -2.09778 D55 2.16962 0.00002 0.00000 -0.00251 -0.00249 2.16713 D56 2.09566 -0.00002 0.00000 -0.00217 -0.00219 2.09348 D57 0.00025 0.00000 0.00000 -0.00252 -0.00252 -0.00227 D58 -2.01813 0.00000 0.00000 -0.00241 -0.00241 -2.02054 D59 -2.16917 -0.00002 0.00000 -0.00203 -0.00204 -2.17121 D60 2.01861 0.00000 0.00000 -0.00238 -0.00237 2.01623 D61 0.00023 0.00000 0.00000 -0.00227 -0.00227 -0.00204 D62 0.00009 0.00000 0.00000 -0.00093 -0.00093 -0.00083 D63 1.76906 -0.00014 0.00000 -0.00071 -0.00073 1.76834 D64 -1.95058 -0.00019 0.00000 0.00512 0.00494 -1.94564 D65 -1.76923 0.00014 0.00000 0.00229 0.00231 -1.76691 D66 -0.00026 0.00000 0.00000 0.00251 0.00251 0.00225 D67 2.56329 -0.00005 0.00000 0.00834 0.00818 2.57147 D68 1.95083 0.00019 0.00000 -0.00763 -0.00745 1.94338 D69 -2.56339 0.00005 0.00000 -0.00741 -0.00725 -2.57064 D70 0.00016 0.00000 0.00000 -0.00158 -0.00159 -0.00143 D71 1.97175 0.00013 0.00000 0.07517 0.07504 2.04680 D72 -0.01597 0.00006 0.00000 0.07868 0.07861 0.06265 D73 -2.65050 0.00005 0.00000 0.07063 0.07071 -2.57979 D74 -2.10983 0.00017 0.00000 0.11983 0.12014 -1.98969 D75 2.05949 0.00015 0.00000 0.12072 0.12037 2.17986 D76 -0.02528 0.00009 0.00000 0.12336 0.12329 0.09800 D77 2.10993 -0.00017 0.00000 -0.12076 -0.12107 1.98886 D78 -2.05937 -0.00015 0.00000 -0.12191 -0.12157 -2.18094 D79 0.02538 -0.00009 0.00000 -0.12430 -0.12423 -0.09885 D80 -1.97185 -0.00012 0.00000 -0.07421 -0.07409 -2.04594 D81 0.01571 -0.00006 0.00000 -0.07617 -0.07611 -0.06040 D82 2.65063 -0.00005 0.00000 -0.07190 -0.07198 2.57865 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.275804 0.001800 NO RMS Displacement 0.035908 0.001200 NO Predicted change in Energy=-7.373746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.190471 1.554616 0.070567 2 6 0 -3.526039 0.894154 -1.098049 3 6 0 -3.527903 3.625991 -1.097071 4 6 0 -3.191229 2.965137 0.070818 5 1 0 -2.719853 1.013964 0.887135 6 1 0 -3.389939 -0.184199 -1.152117 7 1 0 -3.392099 4.704382 -1.150944 8 1 0 -2.721164 3.505928 0.887628 9 6 0 -4.552074 1.481104 -2.045244 10 1 0 -5.542518 1.120971 -1.737924 11 1 0 -4.402068 1.087247 -3.058607 12 6 0 -4.551993 3.038465 -2.045839 13 1 0 -5.543145 3.398850 -1.741025 14 1 0 -4.399882 3.431631 -3.059176 15 6 0 -1.725197 2.951331 -2.365723 16 6 0 0.113692 2.258703 -1.251515 17 6 0 -1.726261 1.568535 -2.365940 18 1 0 -2.074986 3.601507 -3.154723 19 1 0 1.095463 2.258912 -1.754010 20 1 0 0.248925 2.258113 -0.163711 21 1 0 -2.075537 0.919923 -3.156537 22 8 0 -0.630761 1.111367 -1.643505 23 8 0 -0.630469 3.407019 -1.641874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383647 0.000000 3 C 2.401631 2.731838 0.000000 4 C 1.410521 2.401524 1.383489 0.000000 5 H 1.086540 2.145984 3.378269 2.166943 0.000000 6 H 2.135000 1.088252 3.813084 3.384283 2.458284 7 H 3.384341 3.812948 1.088243 2.134953 4.269059 8 H 2.166900 3.378180 2.145758 1.086552 2.491964 9 C 2.517146 1.514740 2.559003 2.920954 3.489140 10 H 2.998468 2.127692 3.277879 3.493001 3.856141 11 H 3.387939 2.156038 3.325208 3.845244 4.290000 12 C 2.921425 2.559093 1.514630 2.517397 4.007203 13 H 3.495445 3.279579 2.127785 3.000398 4.534962 14 H 3.844626 3.323915 2.155917 3.387524 4.923513 15 C 3.167546 3.013637 2.305297 2.843620 3.914565 16 C 3.627828 3.890140 3.892884 3.629066 3.761938 17 C 2.842652 2.302507 3.014808 3.167715 3.446342 18 H 3.979518 3.696650 2.519027 3.472042 4.842297 19 H 4.711087 4.863243 4.865797 4.712163 4.804391 20 H 3.518414 4.121132 4.123916 3.519879 3.386123 21 H 3.472767 2.518331 3.697779 3.980388 4.095762 22 O 3.112335 2.954207 3.874965 3.596020 3.282976 23 O 3.594087 3.872282 2.956330 3.112245 4.060558 6 7 8 9 10 6 H 0.000000 7 H 4.888582 0.000000 8 H 4.269058 2.458093 0.000000 9 C 2.218438 3.540457 4.006729 0.000000 10 H 2.584615 4.220152 4.532282 1.097779 0.000000 11 H 2.505131 4.212231 4.924249 1.097511 1.745269 12 C 3.540434 2.218439 3.489367 1.557361 2.180077 13 H 4.221534 2.584494 3.858090 2.180027 2.277881 14 H 4.210829 2.505369 4.289624 2.203583 2.896631 15 C 3.751767 2.706924 3.447292 3.202423 4.279753 16 C 4.272363 4.275749 3.764029 4.796253 5.789969 17 C 2.704305 3.752968 3.915230 2.845296 3.893396 18 H 4.480078 2.639366 4.094787 3.444273 4.492678 19 H 5.142947 5.146088 4.806240 5.708281 6.734831 20 H 4.492568 4.496211 3.388774 5.214739 6.108359 21 H 2.639022 4.480834 4.843503 2.771846 3.751378 22 O 3.087559 4.558219 4.063292 3.959141 4.912674 23 O 4.555369 3.090431 3.283165 4.387579 5.418807 11 12 13 14 15 11 H 0.000000 12 C 2.203504 0.000000 13 H 2.895097 1.097803 0.000000 14 H 2.344385 1.097529 1.745177 0.000000 15 C 3.334747 2.846172 3.894515 2.804551 0.000000 16 C 5.002997 4.796623 5.791318 5.001575 2.258917 17 C 2.805596 3.201237 4.278921 3.331659 1.382796 18 H 3.427252 2.771679 3.750698 2.333052 1.080556 19 H 5.770409 5.708469 6.735780 5.768669 2.968123 20 H 5.602061 5.215378 6.110423 5.601095 3.037526 21 H 2.334595 3.443066 4.491442 3.423556 2.207882 22 O 4.028133 4.387669 5.419742 4.646937 2.259393 23 O 4.649026 3.959466 4.913683 4.027137 1.389258 16 17 18 19 20 16 C 0.000000 17 C 2.259138 0.000000 18 H 3.196190 2.208339 0.000000 19 H 1.102894 2.968705 3.717028 0.000000 20 H 1.096178 3.037547 4.018883 1.801576 0.000000 21 H 3.195961 1.080618 2.681585 3.716883 4.018816 22 O 1.422759 1.389617 3.251209 2.075794 2.068493 23 O 1.422950 2.259437 2.100753 2.075949 2.068401 21 22 23 21 H 0.000000 22 O 2.100785 0.000000 23 O 3.250858 2.295653 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 -0.808289 -0.703776 1.471456 2 6 0 -1.095767 -1.365678 0.290896 3 6 0 -1.098890 1.366157 0.288762 4 6 0 -0.809687 0.706744 1.470108 5 1 0 -0.371022 -1.243304 2.307084 6 1 0 -0.957100 -2.444023 0.243605 7 1 0 -0.961489 2.444555 0.239258 8 1 0 -0.373465 1.248657 2.304755 9 6 0 -2.082701 -0.780268 -0.697886 10 1 0 -3.084661 -1.140551 -0.430693 11 1 0 -1.891439 -1.175157 -1.703874 12 6 0 -2.083291 0.777092 -0.700208 13 1 0 -3.086179 1.137322 -0.436348 14 1 0 -1.890279 1.169226 -1.706958 15 6 0 0.754212 0.690998 -0.904790 16 6 0 2.546584 0.000491 0.284036 17 6 0 0.753775 -0.691798 -0.903514 18 1 0 0.436504 1.340140 -1.708082 19 1 0 3.547975 0.000634 -0.178123 20 1 0 2.637474 0.001156 1.376439 21 1 0 0.437225 -1.341445 -1.706938 22 8 0 1.819198 -1.147638 -0.136625 23 8 0 1.818399 1.148015 -0.137534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9396842 0.9984320 0.9294181 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 648.7251890699 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000527 0.000564 -0.000201 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508207547 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 -0.000083943 -0.000160728 -0.000137380 2 6 -0.000023927 -0.000031307 0.000140181 3 6 0.000028559 0.000051284 0.000084324 4 6 -0.000093779 0.000145005 -0.000088184 5 1 0.000120815 0.000003657 -0.000055402 6 1 0.000036903 0.000012370 -0.000008138 7 1 0.000017171 -0.000007931 0.000004450 8 1 0.000113483 -0.000002320 -0.000053454 9 6 0.000200412 0.000057224 -0.000058233 10 1 -0.000002624 -0.000022651 0.000030750 11 1 0.000007598 0.000016510 0.000001018 12 6 0.000156917 -0.000064070 -0.000054299 13 1 0.000001894 0.000023355 0.000029249 14 1 0.000008302 -0.000016940 0.000003044 15 6 -0.000176034 0.000036702 -0.000489212 16 6 0.000062669 0.000025378 0.000146282 17 6 -0.000033487 -0.000040323 -0.000556347 18 1 -0.000152220 -0.000027378 0.000052624 19 1 -0.000165514 0.000004078 -0.000268816 20 1 -0.000062699 -0.000003315 -0.000207003 21 1 -0.000172554 0.000022017 0.000073004 22 8 0.000054746 -0.000414708 0.000707871 23 8 0.000157313 0.000394092 0.000703670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707871 RMS 0.000186830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395779 RMS 0.000092386 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 0.00021 0.00189 0.00407 Eigenvalues --- 0.01336 0.01433 0.01493 0.01591 0.02274 Eigenvalues --- 0.02362 0.02509 0.02790 0.03172 0.03468 Eigenvalues --- 0.03552 0.03984 0.04262 0.04615 0.05129 Eigenvalues --- 0.05132 0.05420 0.07103 0.07151 0.07366 Eigenvalues --- 0.07438 0.07815 0.08406 0.09129 0.09409 Eigenvalues --- 0.09463 0.09952 0.10476 0.10868 0.11676 Eigenvalues --- 0.11717 0.12610 0.14480 0.18536 0.18939 Eigenvalues --- 0.23392 0.25297 0.25725 0.25910 0.28473 Eigenvalues --- 0.29586 0.29775 0.30245 0.31294 0.31677 Eigenvalues --- 0.31910 0.32521 0.33676 0.35082 0.35085 Eigenvalues --- 0.35789 0.35865 0.37337 0.38574 0.38908 Eigenvalues --- 0.41342 0.41530 0.43667 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D82 1 0.56232 0.56226 0.17343 -0.17341 0.15165 D73 R17 D31 D2 D35 1 -0.15153 -0.12472 -0.11792 0.11789 0.11219 RFO step: Lambda0=1.276135447D-11 Lambda=-4.13933637D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05957711 RMS(Int)= 0.03318607 Iteration 2 RMS(Cart)= 0.04483621 RMS(Int)= 0.00463248 Iteration 3 RMS(Cart)= 0.00279768 RMS(Int)= 0.00390864 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00390864 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00390864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61471 -0.00015 0.00000 -0.00274 -0.00321 2.61151 R2 2.66550 0.00016 0.00000 -0.00029 -0.00127 2.66423 R3 2.05326 0.00001 0.00000 -0.00070 -0.00070 2.05256 R4 2.05650 -0.00001 0.00000 0.00005 0.00005 2.05655 R5 2.86244 -0.00009 0.00000 -0.00188 -0.00100 2.86145 R6 4.35111 -0.00025 0.00000 0.00659 0.00616 4.35727 R7 2.61442 -0.00011 0.00000 0.00038 -0.00009 2.61432 R8 2.05648 -0.00001 0.00000 0.00025 0.00025 2.05673 R9 2.86224 -0.00007 0.00000 0.00021 0.00112 2.86335 R10 4.35638 -0.00025 0.00000 -0.04591 -0.04626 4.31012 R11 2.05328 0.00001 0.00000 -0.00094 -0.00094 2.05235 R12 2.07450 0.00002 0.00000 0.00041 0.00041 2.07491 R13 2.07400 -0.00001 0.00000 0.00035 0.00035 2.07435 R14 2.94299 0.00002 0.00000 -0.00054 0.00176 2.94475 R15 2.07455 0.00001 0.00000 -0.00007 -0.00007 2.07447 R16 2.07403 -0.00001 0.00000 0.00011 0.00011 2.07414 R17 2.61311 0.00016 0.00000 0.00121 0.00074 2.61385 R18 2.04196 -0.00001 0.00000 0.00189 0.00189 2.04385 R19 2.62532 0.00040 0.00000 0.00988 0.01043 2.63575 R20 2.08417 -0.00003 0.00000 0.00989 0.00989 2.09405 R21 2.07148 -0.00021 0.00000 -0.00707 -0.00707 2.06440 R22 2.68863 0.00009 0.00000 -0.00283 -0.00374 2.68489 R23 2.68899 0.00006 0.00000 -0.00677 -0.00723 2.68176 R24 2.04207 -0.00001 0.00000 0.00072 0.00072 2.04279 R25 2.62600 0.00034 0.00000 0.00294 0.00294 2.62893 A1 2.06844 0.00002 0.00000 0.00148 0.00212 2.07056 A2 2.09701 -0.00003 0.00000 -0.00059 -0.00089 2.09612 A3 2.09173 0.00000 0.00000 -0.00085 -0.00127 2.09046 A4 2.07673 0.00000 0.00000 0.00026 -0.00054 2.07619 A5 2.10302 0.00000 0.00000 0.00612 0.00571 2.10873 A6 1.70692 -0.00004 0.00000 -0.01725 -0.01642 1.69050 A7 2.02374 0.00003 0.00000 0.00057 0.00168 2.02542 A8 1.73667 0.00000 0.00000 0.00037 0.00067 1.73733 A9 1.64250 -0.00004 0.00000 0.00101 -0.00024 1.64226 A10 2.07689 0.00000 0.00000 -0.00157 -0.00228 2.07462 A11 2.10370 -0.00001 0.00000 0.00022 -0.00015 2.10354 A12 1.70567 -0.00004 0.00000 -0.00518 -0.00435 1.70133 A13 2.02390 0.00003 0.00000 -0.00133 -0.00022 2.02367 A14 1.73674 0.00001 0.00000 0.00057 0.00084 1.73758 A15 1.64134 -0.00004 0.00000 0.01135 0.01010 1.65144 A16 2.06878 0.00001 0.00000 -0.00182 -0.00120 2.06757 A17 2.09164 0.00001 0.00000 0.00003 -0.00039 2.09126 A18 2.09686 -0.00003 0.00000 0.00074 0.00045 2.09731 A19 1.88490 -0.00004 0.00000 0.00163 0.00174 1.88664 A20 1.92382 0.00000 0.00000 -0.00114 -0.00105 1.92277 A21 1.96893 0.00003 0.00000 -0.00011 -0.00045 1.96847 A22 1.83804 0.00001 0.00000 -0.00089 -0.00094 1.83710 A23 1.90520 0.00000 0.00000 0.00024 0.00016 1.90537 A24 1.93746 -0.00001 0.00000 0.00028 0.00056 1.93802 A25 1.96893 0.00002 0.00000 -0.00025 -0.00056 1.96837 A26 1.88513 -0.00003 0.00000 -0.00005 0.00004 1.88517 A27 1.92377 0.00000 0.00000 -0.00104 -0.00095 1.92282 A28 1.90511 0.00000 0.00000 0.00125 0.00116 1.90627 A29 1.93755 0.00000 0.00000 -0.00055 -0.00029 1.93727 A30 1.83785 0.00001 0.00000 0.00077 0.00073 1.83857 A31 1.86726 0.00001 0.00000 0.00766 0.00784 1.87510 A32 1.54339 0.00000 0.00000 0.00695 0.00639 1.54978 A33 1.80644 -0.00017 0.00000 -0.02914 -0.02456 1.78188 A34 2.21597 -0.00002 0.00000 -0.00091 0.00055 2.21652 A35 1.90572 0.00004 0.00000 -0.00683 -0.01365 1.89207 A36 2.02435 0.00006 0.00000 0.01484 0.01850 2.04286 A37 1.92018 0.00018 0.00000 0.00631 0.00600 1.92617 A38 1.91815 -0.00014 0.00000 0.00555 0.01010 1.92825 A39 1.91813 -0.00014 0.00000 0.00565 0.01018 1.92831 A40 1.91508 -0.00012 0.00000 -0.00791 -0.00183 1.91326 A41 1.91472 -0.00012 0.00000 -0.00409 0.00198 1.91670 A42 1.87712 0.00033 0.00000 -0.00583 -0.02738 1.84973 A43 1.86858 0.00001 0.00000 -0.00571 -0.00538 1.86320 A44 1.54522 -0.00001 0.00000 -0.01096 -0.01140 1.53382 A45 1.80656 -0.00019 0.00000 -0.03158 -0.02723 1.77933 A46 2.21503 -0.00001 0.00000 0.00861 0.00990 2.22494 A47 1.90530 0.00006 0.00000 -0.00220 -0.00960 1.89570 A48 2.02383 0.00005 0.00000 0.02020 0.02359 2.04742 A49 1.86547 -0.00022 0.00000 -0.01556 -0.04236 1.82311 A50 1.86537 -0.00023 0.00000 -0.01442 -0.04010 1.82527 D1 2.98853 -0.00001 0.00000 -0.00492 -0.00540 2.98313 D2 -0.58805 0.00008 0.00000 0.01318 0.01315 -0.57490 D3 1.14808 0.00001 0.00000 0.00513 0.00396 1.15204 D4 0.09028 0.00002 0.00000 -0.00497 -0.00504 0.08524 D5 2.79688 0.00012 0.00000 0.01313 0.01351 2.81039 D6 -1.75017 0.00005 0.00000 0.00509 0.00432 -1.74586 D7 0.00042 -0.00001 0.00000 -0.00525 -0.00525 -0.00482 D8 -2.89901 0.00004 0.00000 -0.00052 -0.00014 -2.89915 D9 2.89943 -0.00005 0.00000 -0.00517 -0.00555 2.89388 D10 0.00000 0.00000 0.00000 -0.00044 -0.00045 -0.00045 D11 -1.54905 -0.00006 0.00000 -0.02044 -0.02046 -1.56951 D12 2.73474 -0.00006 0.00000 -0.01969 -0.01976 2.71498 D13 0.55810 -0.00007 0.00000 -0.01910 -0.01936 0.53875 D14 1.17014 0.00002 0.00000 -0.00299 -0.00299 1.16715 D15 -0.82925 0.00003 0.00000 -0.00224 -0.00229 -0.83154 D16 -3.00589 0.00001 0.00000 -0.00165 -0.00188 -3.00777 D17 2.96179 0.00001 0.00000 -0.00195 -0.00205 2.95973 D18 0.96239 0.00001 0.00000 -0.00120 -0.00135 0.96104 D19 -1.21425 -0.00001 0.00000 -0.00061 -0.00095 -1.21519 D20 -0.99280 0.00000 0.00000 -0.01068 -0.00947 -1.00227 D21 3.05009 0.00001 0.00000 -0.01460 -0.01478 3.03531 D22 1.01907 -0.00002 0.00000 -0.02979 -0.03417 0.98491 D23 -3.10914 0.00001 0.00000 -0.00624 -0.00459 -3.11373 D24 0.93375 0.00002 0.00000 -0.01015 -0.00990 0.92385 D25 -1.09727 -0.00001 0.00000 -0.02535 -0.02928 -1.12655 D26 1.12877 -0.00001 0.00000 -0.00712 -0.00637 1.12240 D27 -1.11152 0.00000 0.00000 -0.01103 -0.01168 -1.12320 D28 3.14065 -0.00003 0.00000 -0.02623 -0.03106 3.10958 D29 -2.98758 0.00001 0.00000 -0.00444 -0.00398 -2.99155 D30 -0.08889 -0.00003 0.00000 -0.00929 -0.00922 -0.09811 D31 0.58639 -0.00007 0.00000 0.00288 0.00294 0.58933 D32 -2.79811 -0.00011 0.00000 -0.00197 -0.00230 -2.80041 D33 -1.14775 0.00000 0.00000 -0.00740 -0.00630 -1.15405 D34 1.75094 -0.00004 0.00000 -0.01225 -0.01154 1.73940 D35 -0.55464 0.00007 0.00000 -0.00949 -0.00926 -0.56391 D36 1.55255 0.00006 0.00000 -0.00812 -0.00814 1.54442 D37 -2.73136 0.00006 0.00000 -0.00778 -0.00775 -2.73911 D38 3.00681 -0.00001 0.00000 -0.00230 -0.00205 3.00475 D39 -1.16918 -0.00002 0.00000 -0.00094 -0.00092 -1.17011 D40 0.83009 -0.00002 0.00000 -0.00060 -0.00054 0.82955 D41 1.21565 0.00000 0.00000 -0.00855 -0.00818 1.20748 D42 -2.96034 -0.00001 0.00000 -0.00718 -0.00705 -2.96739 D43 -0.96106 -0.00001 0.00000 -0.00684 -0.00666 -0.96773 D44 0.99423 0.00000 0.00000 -0.00081 -0.00204 0.99219 D45 -3.04861 -0.00002 0.00000 0.00236 0.00264 -3.04597 D46 -1.01753 0.00002 0.00000 0.01687 0.02107 -0.99645 D47 3.11041 -0.00001 0.00000 -0.00375 -0.00540 3.10501 D48 -0.93243 -0.00002 0.00000 -0.00057 -0.00073 -0.93315 D49 1.09866 0.00002 0.00000 0.01393 0.01770 1.11636 D50 -1.12759 0.00002 0.00000 -0.00247 -0.00319 -1.13078 D51 1.11276 0.00000 0.00000 0.00070 0.00149 1.11425 D52 -3.13934 0.00004 0.00000 0.01521 0.01992 -3.11942 D53 -0.00204 0.00000 0.00000 0.01638 0.01636 0.01432 D54 -2.09778 0.00003 0.00000 0.01575 0.01588 -2.08191 D55 2.16713 0.00002 0.00000 0.01439 0.01447 2.18160 D56 2.09348 -0.00002 0.00000 0.01853 0.01838 2.11186 D57 -0.00227 0.00000 0.00000 0.01790 0.01790 0.01563 D58 -2.02054 -0.00001 0.00000 0.01654 0.01649 -2.00405 D59 -2.17121 -0.00002 0.00000 0.01775 0.01765 -2.15356 D60 2.01623 0.00001 0.00000 0.01712 0.01717 2.03340 D61 -0.00204 0.00000 0.00000 0.01576 0.01576 0.01373 D62 -0.00083 0.00000 0.00000 0.00670 0.00671 0.00587 D63 1.76834 -0.00001 0.00000 -0.00865 -0.00847 1.75986 D64 -1.94564 0.00019 0.00000 0.04708 0.04490 -1.90074 D65 -1.76691 0.00000 0.00000 -0.00848 -0.00862 -1.77554 D66 0.00225 -0.00001 0.00000 -0.02384 -0.02380 -0.02155 D67 2.57147 0.00019 0.00000 0.03189 0.02957 2.60104 D68 1.94338 -0.00018 0.00000 -0.02638 -0.02407 1.91931 D69 -2.57064 -0.00019 0.00000 -0.04174 -0.03925 -2.60989 D70 -0.00143 0.00002 0.00000 0.01399 0.01412 0.01270 D71 2.04680 0.00001 0.00000 0.21825 0.21515 2.26195 D72 0.06265 0.00006 0.00000 0.22651 0.22323 0.28588 D73 -2.57979 -0.00007 0.00000 0.21556 0.21472 -2.36507 D74 -1.98969 0.00019 0.00000 0.37818 0.38094 -1.60875 D75 2.17986 0.00013 0.00000 0.37189 0.36815 2.54801 D76 0.09800 0.00014 0.00000 0.38469 0.38251 0.48051 D77 1.98886 -0.00018 0.00000 -0.36995 -0.37275 1.61611 D78 -2.18094 -0.00012 0.00000 -0.36115 -0.35739 -2.53833 D79 -0.09885 -0.00013 0.00000 -0.37639 -0.37427 -0.47312 D80 -2.04594 -0.00002 0.00000 -0.22582 -0.22241 -2.26835 D81 -0.06040 -0.00008 0.00000 -0.24856 -0.24500 -0.30540 D82 2.57865 0.00007 0.00000 -0.20288 -0.20139 2.37725 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.700907 0.001800 NO RMS Displacement 0.101501 0.001200 NO Predicted change in Energy=-4.450554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.260078 1.552140 0.085675 2 6 0 -3.565169 0.891037 -1.088910 3 6 0 -3.548823 3.622441 -1.093821 4 6 0 -3.254151 2.961978 0.085528 5 1 0 -2.814677 1.010975 0.915446 6 1 0 -3.427138 -0.187348 -1.137720 7 1 0 -3.409265 4.700793 -1.141158 8 1 0 -2.804835 3.500253 0.914920 9 6 0 -4.547519 1.481119 -2.078673 10 1 0 -5.551523 1.120328 -1.819063 11 1 0 -4.351397 1.090067 -3.085426 12 6 0 -4.546642 3.039405 -2.073782 13 1 0 -5.545517 3.400502 -1.796398 14 1 0 -4.363861 3.435754 -3.080856 15 6 0 -1.717094 2.951350 -2.275569 16 6 0 0.172280 2.265859 -1.318371 17 6 0 -1.708268 1.568191 -2.276318 18 1 0 -2.028189 3.600674 -3.082643 19 1 0 0.962021 2.263116 -2.095702 20 1 0 0.619829 2.267875 -0.321822 21 1 0 -2.026102 0.908818 -3.071783 22 8 0 -0.669587 1.130280 -1.461005 23 8 0 -0.669801 3.398044 -1.469936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381951 0.000000 3 C 2.400152 2.731458 0.000000 4 C 1.409850 2.401007 1.383441 0.000000 5 H 1.086168 2.143611 3.375778 2.165251 0.000000 6 H 2.133172 1.088278 3.811985 3.382974 2.454909 7 H 3.382512 3.813302 1.088375 2.133611 4.265900 8 H 2.165649 3.376603 2.145574 1.086055 2.489297 9 C 2.519315 1.514212 2.559802 2.923954 3.491207 10 H 3.010849 2.128685 3.285933 3.506716 3.870378 11 H 3.385317 2.154958 3.320171 3.842258 4.286577 12 C 2.920695 2.559053 1.515222 2.517767 4.006210 13 H 3.490254 3.274100 2.128299 2.997383 4.530057 14 H 3.846200 3.328865 2.155794 3.388496 4.924424 15 C 3.148660 3.011384 2.280816 2.817346 3.892598 16 C 3.776482 3.988899 3.967032 3.767750 3.935299 17 C 2.826196 2.305766 3.000981 3.148129 3.423739 18 H 3.968914 3.698569 2.503641 3.456620 4.828024 19 H 4.805206 4.836495 4.816560 4.798154 4.989821 20 H 3.966359 4.471948 4.450673 3.956695 3.860889 21 H 3.450522 2.510145 3.687108 3.961336 4.065745 22 O 3.046445 2.929179 3.825663 3.525175 3.203617 23 O 3.540738 3.848822 2.912145 3.047703 3.998580 6 7 8 9 10 6 H 0.000000 7 H 4.888175 0.000000 8 H 4.266028 2.456438 0.000000 9 C 2.219106 3.541306 4.009419 0.000000 10 H 2.585973 4.227121 4.547857 1.097995 0.000000 11 H 2.505913 4.207746 4.919717 1.097696 1.744962 12 C 3.541390 2.218923 3.489787 1.558294 2.181175 13 H 4.218300 2.585279 3.856492 2.181676 2.280294 14 H 4.216645 2.504796 4.289632 2.204245 2.892034 15 C 3.751051 2.685308 3.415214 3.195567 4.273627 16 C 4.359664 4.334487 3.921036 4.844623 5.858742 17 C 2.707922 3.741012 3.888357 2.847454 3.896188 18 H 4.482064 2.624309 4.073545 3.442018 4.490282 19 H 5.117345 5.095249 4.978308 5.564785 6.618818 20 H 4.803307 4.777447 3.844035 5.514254 6.453231 21 H 2.627752 4.474319 4.818273 2.769718 3.747351 22 O 3.073231 4.511840 3.977571 3.942456 4.895060 23 O 4.535231 3.051215 3.202554 4.368279 5.398250 11 12 13 14 15 11 H 0.000000 12 C 2.204873 0.000000 13 H 2.902693 1.097763 0.000000 14 H 2.345725 1.097587 1.745676 0.000000 15 C 3.325627 2.838100 3.884349 2.808649 0.000000 16 C 4.996861 4.841203 5.848857 5.005156 2.226176 17 C 2.805244 3.203414 4.279272 3.344735 1.383188 18 H 3.420592 2.770456 3.750479 2.341488 1.081559 19 H 5.530643 5.563135 6.612963 5.541717 2.771944 20 H 5.808428 5.509723 6.439620 5.814927 3.121775 21 H 2.332388 3.447975 4.496819 3.442472 2.213907 22 O 4.024436 4.364839 5.388979 4.646159 2.253239 23 O 4.635808 3.939943 4.886634 4.030207 1.394777 16 17 18 19 20 16 C 0.000000 17 C 2.222805 0.000000 18 H 3.120329 2.209863 0.000000 19 H 1.108126 2.765137 3.421180 0.000000 20 H 1.092435 3.119238 4.050986 1.806591 0.000000 21 H 3.122322 1.080998 2.691878 3.422826 4.050960 22 O 1.420783 1.391172 3.252439 2.085258 2.062633 23 O 1.419125 2.253226 2.118278 2.083863 2.063636 21 22 23 21 H 0.000000 22 O 2.117495 0.000000 23 O 3.256027 2.267782 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 -0.840319 -0.716602 1.457628 2 6 0 -1.121441 -1.367517 0.271429 3 6 0 -1.095612 1.363767 0.288177 4 6 0 -0.829550 0.693164 1.468604 5 1 0 -0.415370 -1.265757 2.292858 6 1 0 -0.986060 -2.445984 0.217296 7 1 0 -0.951334 2.441942 0.252364 8 1 0 -0.396973 1.223398 2.311957 9 6 0 -2.079470 -0.766275 -0.735312 10 1 0 -3.090241 -1.125436 -0.500921 11 1 0 -1.862318 -1.150251 -1.740471 12 6 0 -2.073353 0.791914 -0.718255 13 1 0 -3.076913 1.154458 -0.460353 14 1 0 -1.866828 1.195361 -1.717892 15 6 0 0.759668 0.695216 -0.857727 16 6 0 2.624890 -0.004450 0.135891 17 6 0 0.763761 -0.687919 -0.869062 18 1 0 0.468857 1.351866 -1.666435 19 1 0 3.431734 -0.004042 -0.623677 20 1 0 3.050136 -0.011739 1.142135 21 1 0 0.461461 -1.339983 -1.676517 22 8 0 1.782515 -1.135852 -0.034284 23 8 0 1.790286 1.131900 -0.025538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696128 0.9968466 0.9246918 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 649.6732349913 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004305 0.000939 0.001695 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.507868412 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 -0.000293516 -0.000062964 0.000619892 2 6 0.000316680 -0.000328695 -0.000505786 3 6 -0.000156589 0.000143019 0.000002026 4 6 -0.000170049 0.000205230 0.000101459 5 1 0.000114454 0.000005224 -0.000039647 6 1 -0.000229856 -0.000009384 -0.000001608 7 1 -0.000037514 -0.000032968 -0.000107305 8 1 0.000183475 -0.000017667 -0.000056976 9 6 -0.000032037 0.000461239 0.000002064 10 1 0.000138600 0.000003156 0.000073674 11 1 0.000048705 0.000125897 0.000104391 12 6 0.000389132 -0.000397844 -0.000011559 13 1 0.000092779 -0.000014766 0.000092436 14 1 0.000023310 -0.000121841 0.000081864 15 6 -0.001456952 0.001624711 -0.000970168 16 6 -0.001630095 -0.000296848 0.002764369 17 6 -0.003301801 -0.001571757 -0.000492382 18 1 -0.000065337 0.000007640 0.000014487 19 1 -0.002201729 -0.000100491 0.000192240 20 1 -0.000774634 0.000133999 0.000485884 21 1 0.000112342 0.000067768 -0.000159113 22 8 0.005170737 -0.001685591 -0.001143107 23 8 0.003759895 0.001862933 -0.001047135 ------------------------------------------------------------------- Cartesian Forces: Max 0.005170737 RMS 0.001122175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002681172 RMS 0.000534902 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 0.00184 0.00243 0.00408 Eigenvalues --- 0.01336 0.01433 0.01493 0.01591 0.02274 Eigenvalues --- 0.02359 0.02509 0.02791 0.03172 0.03465 Eigenvalues --- 0.03552 0.03984 0.04262 0.04613 0.05128 Eigenvalues --- 0.05132 0.05420 0.07102 0.07151 0.07365 Eigenvalues --- 0.07438 0.07815 0.08406 0.09125 0.09291 Eigenvalues --- 0.09467 0.09907 0.10477 0.10859 0.11675 Eigenvalues --- 0.11715 0.12491 0.14471 0.18461 0.18911 Eigenvalues --- 0.22696 0.25191 0.25313 0.25722 0.28389 Eigenvalues --- 0.28473 0.29729 0.30240 0.31289 0.31666 Eigenvalues --- 0.31684 0.32529 0.33681 0.35078 0.35081 Eigenvalues --- 0.35788 0.35865 0.36881 0.38571 0.38843 Eigenvalues --- 0.41299 0.41329 0.43664 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D73 1 -0.56305 -0.56175 0.17390 -0.17340 0.15472 D82 R17 D2 D31 D35 1 -0.15373 0.12392 -0.11804 0.11798 -0.11226 RFO step: Lambda0=8.474637231D-06 Lambda=-1.43330328D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05501984 RMS(Int)= 0.00362466 Iteration 2 RMS(Cart)= 0.00438733 RMS(Int)= 0.00118292 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00118291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61151 0.00060 0.00000 0.00232 0.00217 2.61367 R2 2.66423 0.00050 0.00000 0.00255 0.00220 2.66644 R3 2.05256 0.00001 0.00000 0.00034 0.00034 2.05290 R4 2.05655 -0.00002 0.00000 -0.00008 -0.00008 2.05646 R5 2.86145 -0.00012 0.00000 -0.00016 0.00011 2.86155 R6 4.35727 -0.00020 0.00000 -0.00852 -0.00865 4.34862 R7 2.61432 0.00025 0.00000 -0.00054 -0.00071 2.61361 R8 2.05673 -0.00003 0.00000 -0.00030 -0.00030 2.05643 R9 2.86335 -0.00027 0.00000 -0.00210 -0.00181 2.86154 R10 4.31012 -0.00022 0.00000 0.03328 0.03319 4.34331 R11 2.05235 0.00002 0.00000 0.00055 0.00055 2.05290 R12 2.07491 -0.00011 0.00000 -0.00035 -0.00035 2.07456 R13 2.07435 -0.00013 0.00000 -0.00038 -0.00038 2.07396 R14 2.94475 -0.00021 0.00000 -0.00331 -0.00260 2.94215 R15 2.07447 -0.00007 0.00000 0.00014 0.00014 2.07461 R16 2.07414 -0.00012 0.00000 -0.00033 -0.00033 2.07381 R17 2.61385 0.00201 0.00000 0.00169 0.00152 2.61537 R18 2.04385 0.00001 0.00000 -0.00127 -0.00127 2.04258 R19 2.63575 0.00188 0.00000 -0.00243 -0.00224 2.63351 R20 2.09405 -0.00170 0.00000 -0.00758 -0.00758 2.08647 R21 2.06440 0.00013 0.00000 0.00324 0.00324 2.06764 R22 2.68489 -0.00075 0.00000 0.00069 0.00043 2.68532 R23 2.68176 -0.00031 0.00000 0.00445 0.00439 2.68615 R24 2.04279 0.00004 0.00000 -0.00033 -0.00033 2.04246 R25 2.62893 0.00268 0.00000 0.00500 0.00494 2.63387 A1 2.07056 -0.00006 0.00000 -0.00170 -0.00150 2.06907 A2 2.09612 0.00001 0.00000 0.00026 0.00016 2.09628 A3 2.09046 0.00004 0.00000 0.00049 0.00035 2.09081 A4 2.07619 0.00011 0.00000 0.00134 0.00107 2.07726 A5 2.10873 -0.00027 0.00000 -0.00300 -0.00312 2.10562 A6 1.69050 0.00016 0.00000 0.00872 0.00899 1.69949 A7 2.02542 0.00013 0.00000 -0.00211 -0.00176 2.02365 A8 1.73733 0.00001 0.00000 -0.00013 -0.00004 1.73730 A9 1.64226 -0.00012 0.00000 0.00039 -0.00001 1.64225 A10 2.07462 0.00010 0.00000 0.00281 0.00258 2.07719 A11 2.10354 -0.00021 0.00000 0.00046 0.00034 2.10389 A12 1.70133 0.00019 0.00000 -0.00059 -0.00031 1.70101 A13 2.02367 0.00012 0.00000 0.00000 0.00033 2.02400 A14 1.73758 -0.00011 0.00000 -0.00167 -0.00159 1.73598 A15 1.65144 -0.00012 0.00000 -0.00557 -0.00595 1.64549 A16 2.06757 0.00007 0.00000 0.00099 0.00118 2.06876 A17 2.09126 -0.00003 0.00000 -0.00040 -0.00053 2.09073 A18 2.09731 -0.00004 0.00000 -0.00055 -0.00064 2.09666 A19 1.88664 -0.00013 0.00000 -0.00138 -0.00134 1.88530 A20 1.92277 -0.00004 0.00000 0.00005 0.00009 1.92286 A21 1.96847 0.00020 0.00000 0.00104 0.00093 1.96940 A22 1.83710 0.00008 0.00000 0.00080 0.00079 1.83788 A23 1.90537 -0.00005 0.00000 0.00032 0.00030 1.90566 A24 1.93802 -0.00007 0.00000 -0.00087 -0.00078 1.93724 A25 1.96837 0.00030 0.00000 0.00126 0.00117 1.96954 A26 1.88517 -0.00016 0.00000 -0.00104 -0.00101 1.88415 A27 1.92282 -0.00004 0.00000 0.00086 0.00088 1.92370 A28 1.90627 -0.00010 0.00000 -0.00073 -0.00076 1.90551 A29 1.93727 -0.00010 0.00000 -0.00029 -0.00020 1.93706 A30 1.83857 0.00009 0.00000 -0.00021 -0.00023 1.83835 A31 1.87510 -0.00015 0.00000 -0.00635 -0.00632 1.86879 A32 1.54978 0.00029 0.00000 -0.00404 -0.00426 1.54552 A33 1.78188 0.00003 0.00000 0.00595 0.00737 1.78925 A34 2.21652 -0.00020 0.00000 0.00039 0.00088 2.21740 A35 1.89207 0.00004 0.00000 0.01213 0.01007 1.90214 A36 2.04286 0.00007 0.00000 -0.01048 -0.00938 2.03348 A37 1.92617 0.00119 0.00000 0.00362 0.00347 1.92964 A38 1.92825 -0.00160 0.00000 -0.01524 -0.01365 1.91460 A39 1.92831 -0.00150 0.00000 -0.01476 -0.01319 1.91512 A40 1.91326 -0.00018 0.00000 0.00064 0.00222 1.91547 A41 1.91670 -0.00033 0.00000 -0.00370 -0.00215 1.91456 A42 1.84973 0.00244 0.00000 0.03030 0.02388 1.87362 A43 1.86320 -0.00007 0.00000 0.00464 0.00476 1.86796 A44 1.53382 0.00034 0.00000 0.00970 0.00955 1.54337 A45 1.77933 0.00028 0.00000 0.01137 0.01260 1.79193 A46 2.22494 -0.00024 0.00000 -0.00706 -0.00667 2.21827 A47 1.89570 -0.00019 0.00000 0.00821 0.00592 1.90162 A48 2.04742 0.00016 0.00000 -0.01497 -0.01390 2.03352 A49 1.82311 -0.00073 0.00000 0.03637 0.02804 1.85115 A50 1.82527 -0.00068 0.00000 0.03328 0.02551 1.85078 D1 2.98313 0.00011 0.00000 0.00411 0.00397 2.98710 D2 -0.57490 0.00007 0.00000 -0.00663 -0.00664 -0.58154 D3 1.15204 -0.00003 0.00000 -0.00138 -0.00175 1.15029 D4 0.08524 0.00014 0.00000 0.00843 0.00841 0.09365 D5 2.81039 0.00010 0.00000 -0.00231 -0.00220 2.80819 D6 -1.74586 0.00000 0.00000 0.00294 0.00270 -1.74316 D7 -0.00482 0.00005 0.00000 0.00572 0.00572 0.00090 D8 -2.89915 0.00005 0.00000 0.00564 0.00576 -2.89339 D9 2.89388 0.00001 0.00000 0.00138 0.00126 2.89515 D10 -0.00045 0.00001 0.00000 0.00130 0.00130 0.00085 D11 -1.56951 0.00000 0.00000 0.00775 0.00775 -1.56176 D12 2.71498 0.00000 0.00000 0.00753 0.00751 2.72249 D13 0.53875 -0.00002 0.00000 0.00786 0.00778 0.54653 D14 1.16715 -0.00004 0.00000 -0.00189 -0.00189 1.16526 D15 -0.83154 -0.00004 0.00000 -0.00212 -0.00213 -0.83367 D16 -3.00777 -0.00006 0.00000 -0.00179 -0.00186 -3.00963 D17 2.95973 -0.00006 0.00000 -0.00222 -0.00226 2.95747 D18 0.96104 -0.00007 0.00000 -0.00244 -0.00250 0.95854 D19 -1.21519 -0.00009 0.00000 -0.00211 -0.00222 -1.21742 D20 -1.00227 0.00007 0.00000 0.00415 0.00453 -0.99774 D21 3.03531 0.00022 0.00000 0.00730 0.00720 3.04251 D22 0.98491 -0.00004 0.00000 0.01973 0.01833 1.00324 D23 -3.11373 -0.00009 0.00000 0.00044 0.00098 -3.11275 D24 0.92385 0.00006 0.00000 0.00359 0.00365 0.92750 D25 -1.12655 -0.00020 0.00000 0.01603 0.01478 -1.11177 D26 1.12240 -0.00020 0.00000 0.00254 0.00280 1.12520 D27 -1.12320 -0.00006 0.00000 0.00569 0.00547 -1.11773 D28 3.10958 -0.00032 0.00000 0.01813 0.01660 3.12618 D29 -2.99155 -0.00009 0.00000 0.00309 0.00324 -2.98831 D30 -0.09811 -0.00008 0.00000 0.00320 0.00322 -0.09489 D31 0.58933 -0.00015 0.00000 -0.00527 -0.00526 0.58407 D32 -2.80041 -0.00014 0.00000 -0.00517 -0.00527 -2.80569 D33 -1.15405 -0.00007 0.00000 0.00158 0.00191 -1.15214 D34 1.73940 -0.00006 0.00000 0.00168 0.00189 1.74129 D35 -0.56391 0.00006 0.00000 0.00580 0.00586 -0.55804 D36 1.54442 0.00001 0.00000 0.00496 0.00495 1.54937 D37 -2.73911 0.00001 0.00000 0.00459 0.00459 -2.73452 D38 3.00475 0.00000 0.00000 -0.00301 -0.00293 3.00182 D39 -1.17011 -0.00004 0.00000 -0.00385 -0.00384 -1.17395 D40 0.82955 -0.00005 0.00000 -0.00422 -0.00421 0.82534 D41 1.20748 0.00016 0.00000 0.00175 0.00188 1.20936 D42 -2.96739 0.00011 0.00000 0.00092 0.00097 -2.96641 D43 -0.96773 0.00011 0.00000 0.00054 0.00061 -0.96712 D44 0.99219 -0.00002 0.00000 0.00194 0.00156 0.99375 D45 -3.04597 -0.00016 0.00000 -0.00063 -0.00050 -3.04646 D46 -0.99645 -0.00002 0.00000 -0.01179 -0.01049 -1.00695 D47 3.10501 0.00011 0.00000 0.00429 0.00376 3.10877 D48 -0.93315 -0.00004 0.00000 0.00172 0.00171 -0.93145 D49 1.11636 0.00011 0.00000 -0.00944 -0.00829 1.10807 D50 -1.13078 0.00019 0.00000 0.00270 0.00246 -1.12832 D51 1.11425 0.00004 0.00000 0.00014 0.00041 1.11465 D52 -3.11942 0.00018 0.00000 -0.01103 -0.00959 -3.12901 D53 0.01432 -0.00002 0.00000 -0.00691 -0.00691 0.00741 D54 -2.08191 0.00006 0.00000 -0.00591 -0.00586 -2.08777 D55 2.18160 0.00006 0.00000 -0.00505 -0.00502 2.17658 D56 2.11186 -0.00009 0.00000 -0.00776 -0.00781 2.10405 D57 0.01563 -0.00001 0.00000 -0.00676 -0.00676 0.00887 D58 -2.00405 0.00000 0.00000 -0.00590 -0.00592 -2.00996 D59 -2.15356 -0.00006 0.00000 -0.00709 -0.00712 -2.16068 D60 2.03340 0.00002 0.00000 -0.00609 -0.00608 2.02732 D61 0.01373 0.00002 0.00000 -0.00524 -0.00523 0.00849 D62 0.00587 0.00001 0.00000 -0.00346 -0.00346 0.00241 D63 1.75986 0.00030 0.00000 0.01022 0.01024 1.77010 D64 -1.90074 -0.00020 0.00000 -0.02218 -0.02278 -1.92352 D65 -1.77554 -0.00015 0.00000 0.00708 0.00710 -1.76843 D66 -0.02155 0.00014 0.00000 0.02077 0.02080 -0.00074 D67 2.60104 -0.00036 0.00000 -0.01163 -0.01221 2.58882 D68 1.91931 -0.00001 0.00000 0.00588 0.00658 1.92589 D69 -2.60989 0.00028 0.00000 0.01957 0.02028 -2.58961 D70 0.01270 -0.00022 0.00000 -0.01283 -0.01274 -0.00004 D71 2.26195 -0.00118 0.00000 -0.11400 -0.11469 2.14726 D72 0.28588 -0.00104 0.00000 -0.11415 -0.11486 0.17102 D73 -2.36507 -0.00082 0.00000 -0.11820 -0.11818 -2.48325 D74 -1.60875 -0.00004 0.00000 -0.19704 -0.19608 -1.80483 D75 2.54801 -0.00036 0.00000 -0.19206 -0.19301 2.35500 D76 0.48051 -0.00125 0.00000 -0.20501 -0.20533 0.27518 D77 1.61611 -0.00020 0.00000 0.18941 0.18841 1.80452 D78 -2.53833 0.00009 0.00000 0.18177 0.18277 -2.35557 D79 -0.47312 0.00108 0.00000 0.19768 0.19796 -0.27516 D80 -2.26835 0.00136 0.00000 0.12014 0.12097 -2.14738 D81 -0.30540 0.00134 0.00000 0.13349 0.13437 -0.17103 D82 2.37725 0.00077 0.00000 0.10661 0.10693 2.48418 Item Value Threshold Converged? Maximum Force 0.002681 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.363581 0.001800 NO RMS Displacement 0.054880 0.001200 NO Predicted change in Energy=-9.389796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.222133 1.553806 0.076463 2 6 0 -3.544700 0.893048 -1.094992 3 6 0 -3.540700 3.625652 -1.095729 4 6 0 -3.219499 2.964820 0.076020 5 1 0 -2.758790 1.013404 0.897089 6 1 0 -3.409290 -0.185465 -1.147210 7 1 0 -3.402449 4.703754 -1.148613 8 1 0 -2.753420 3.503929 0.895946 9 6 0 -4.550689 1.482057 -2.061462 10 1 0 -5.547160 1.119439 -1.777321 11 1 0 -4.377749 1.091540 -3.072443 12 6 0 -4.552445 3.038971 -2.057584 13 1 0 -5.547243 3.397750 -1.762795 14 1 0 -4.388976 3.434693 -3.068030 15 6 0 -1.721496 2.950460 -2.327460 16 6 0 0.142597 2.261059 -1.275178 17 6 0 -1.720657 1.566470 -2.325785 18 1 0 -2.054291 3.600503 -3.124334 19 1 0 1.039794 2.260510 -1.918687 20 1 0 0.427430 2.263163 -0.218755 21 1 0 -2.053014 0.913382 -3.120264 22 8 0 -0.649432 1.115313 -1.556645 23 8 0 -0.651193 3.405396 -1.559615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383097 0.000000 3 C 2.401680 2.732607 0.000000 4 C 1.411017 2.401929 1.383064 0.000000 5 H 1.086346 2.144884 3.377358 2.166664 0.000000 6 H 2.134822 1.088234 3.813729 3.384761 2.457559 7 H 3.384598 3.813738 1.088216 2.134734 4.268241 8 H 2.166616 3.377375 2.145087 1.086346 2.490531 9 C 2.518121 1.514269 2.558851 2.922239 3.490496 10 H 3.005152 2.127598 3.282004 3.501187 3.865064 11 H 3.385963 2.154920 3.321110 3.842335 4.287694 12 C 2.920548 2.558734 1.514262 2.516845 4.006272 13 H 3.491294 3.275618 2.126765 2.997842 4.531617 14 H 3.845399 3.326505 2.155460 3.387256 4.923648 15 C 3.159336 3.012640 2.298379 2.832126 3.902036 16 C 3.694394 3.937014 3.932047 3.691165 3.833201 17 C 2.832911 2.301192 3.010951 3.157622 3.430819 18 H 3.974660 3.697278 2.515011 3.464689 4.833347 19 H 4.758579 4.854484 4.849928 4.755679 4.890103 20 H 3.729565 4.292182 4.286201 3.725494 3.599862 21 H 3.463530 2.515406 3.697074 3.973073 4.080104 22 O 3.078654 2.940256 3.856640 3.562515 3.237374 23 O 3.565792 3.860072 2.934784 3.076622 4.024797 6 7 8 9 10 6 H 0.000000 7 H 4.889224 0.000000 8 H 4.268054 2.457853 0.000000 9 C 2.217945 3.539927 4.008043 0.000000 10 H 2.582693 4.224024 4.542811 1.097808 0.000000 11 H 2.505030 4.207187 4.919978 1.097495 1.745177 12 C 3.540137 2.218158 3.489415 1.556920 2.180047 13 H 4.217727 2.585151 3.858189 2.179955 2.278357 14 H 4.213653 2.503580 4.288699 2.202752 2.892701 15 C 3.751755 2.699875 3.429511 3.198640 4.276798 16 C 4.314829 4.306986 3.826933 4.822035 5.824841 17 C 2.703663 3.749228 3.898704 2.843603 3.891372 18 H 4.480915 2.634040 4.081760 3.442312 4.491131 19 H 5.135398 5.127961 4.884334 5.646227 6.686553 20 H 4.645237 4.635633 3.591639 5.365386 6.279567 21 H 2.634367 4.480547 4.830263 2.771792 3.749001 22 O 3.078389 4.541201 4.018390 3.950842 4.902699 23 O 4.546588 3.069865 3.234014 4.376889 5.407725 11 12 13 14 15 11 H 0.000000 12 C 2.202940 0.000000 13 H 2.898535 1.097837 0.000000 14 H 2.343184 1.097415 1.745448 0.000000 15 C 3.326599 2.845161 3.892975 2.810404 0.000000 16 C 5.003145 4.822937 5.822724 5.012672 2.248870 17 C 2.800571 3.203001 4.279405 3.340825 1.383992 18 H 3.419948 2.773815 3.754413 2.341242 1.080887 19 H 5.661043 5.647870 6.686305 5.671969 2.875387 20 H 5.710164 5.364917 6.274398 5.717396 3.088187 21 H 2.332041 3.448851 4.497159 3.437507 2.210912 22 O 4.024743 4.380058 5.407455 4.652740 2.260806 23 O 4.640022 3.949938 4.900271 4.030781 1.393594 16 17 18 19 20 16 C 0.000000 17 C 2.248987 0.000000 18 H 3.168565 2.210494 0.000000 19 H 1.104114 2.875327 3.580856 0.000000 20 H 1.094149 3.088564 4.048433 1.806866 0.000000 21 H 3.168798 1.080825 2.687124 3.581062 4.048860 22 O 1.421009 1.393786 3.256907 2.072687 2.065706 23 O 1.421448 2.261066 2.110710 2.073435 2.065436 21 22 23 21 H 0.000000 22 O 2.110858 0.000000 23 O 3.257432 2.290085 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 -0.817779 -0.706819 1.466852 2 6 0 -1.105375 -1.366549 0.285750 3 6 0 -1.100395 1.366053 0.287277 4 6 0 -0.814638 0.704194 1.467595 5 1 0 -0.379394 -1.248029 2.300553 6 1 0 -0.968841 -2.445072 0.236761 7 1 0 -0.960245 2.444144 0.239401 8 1 0 -0.373117 1.242494 2.301526 9 6 0 -2.081782 -0.776415 -0.709932 10 1 0 -3.086438 -1.138880 -0.456025 11 1 0 -1.878799 -1.166214 -1.715590 12 6 0 -2.083107 0.780495 -0.704886 13 1 0 -3.086155 1.139419 -0.439719 14 1 0 -1.889331 1.176938 -1.709676 15 6 0 0.754620 0.691134 -0.889987 16 6 0 2.586143 0.000220 0.217071 17 6 0 0.754923 -0.692858 -0.889373 18 1 0 0.446051 1.341918 -1.695953 19 1 0 3.502197 -0.000166 -0.399300 20 1 0 2.839233 0.001400 1.281545 21 1 0 0.446262 -1.345206 -1.693956 22 8 0 1.802491 -1.145010 -0.088873 23 8 0 1.801624 1.145075 -0.090097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522893 0.9978979 0.9265893 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 648.9572591096 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003462 -0.001371 -0.001339 Ang= 0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508371391 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 0.000031575 0.000065712 -0.000163239 2 6 0.000071687 0.000107148 0.000114801 3 6 0.000003602 -0.000056696 0.000092427 4 6 0.000089948 -0.000097285 -0.000056780 5 1 -0.000007894 0.000006137 0.000012615 6 1 0.000027884 -0.000005567 0.000055111 7 1 0.000017877 0.000010977 0.000045950 8 1 -0.000007654 -0.000007719 0.000007494 9 6 -0.000015532 -0.000075388 -0.000000358 10 1 -0.000008840 -0.000006758 -0.000005262 11 1 -0.000014023 -0.000016404 -0.000019525 12 6 -0.000056064 0.000064021 -0.000002007 13 1 -0.000007645 0.000008919 -0.000043434 14 1 0.000021638 0.000018346 -0.000018249 15 6 0.000699503 -0.000307559 0.000250331 16 6 -0.000142998 0.000170788 -0.001151021 17 6 0.001042904 0.000317790 0.000318099 18 1 -0.000076591 0.000002094 0.000048067 19 1 0.000570390 0.000044297 0.000250143 20 1 -0.000149608 -0.000045320 -0.000107176 21 1 -0.000050689 0.000002013 0.000030704 22 8 -0.001211293 0.000081633 0.000177634 23 8 -0.000828176 -0.000281177 0.000163675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211293 RMS 0.000298887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980922 RMS 0.000145224 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 0.00021 0.00188 0.00369 0.00417 Eigenvalues --- 0.01336 0.01434 0.01493 0.01592 0.02276 Eigenvalues --- 0.02362 0.02509 0.02792 0.03172 0.03468 Eigenvalues --- 0.03552 0.03984 0.04262 0.04615 0.05129 Eigenvalues --- 0.05132 0.05420 0.07103 0.07152 0.07366 Eigenvalues --- 0.07438 0.07826 0.08406 0.09134 0.09367 Eigenvalues --- 0.09491 0.10001 0.10479 0.10864 0.11675 Eigenvalues --- 0.11713 0.12572 0.14477 0.18510 0.18930 Eigenvalues --- 0.23132 0.25301 0.25724 0.25750 0.28474 Eigenvalues --- 0.29168 0.29737 0.30244 0.31291 0.31681 Eigenvalues --- 0.31850 0.32540 0.33692 0.35081 0.35083 Eigenvalues --- 0.35789 0.35866 0.37202 0.38573 0.38888 Eigenvalues --- 0.41337 0.41456 0.43667 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D73 1 0.56320 0.56164 0.17326 -0.17309 -0.15564 D82 R17 D31 D2 D35 1 0.15514 -0.12426 -0.11806 0.11776 0.11241 RFO step: Lambda0=5.656963402D-07 Lambda=-2.13412225D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00609877 RMS(Int)= 0.00002480 Iteration 2 RMS(Cart)= 0.00003060 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61367 -0.00014 0.00000 0.00052 0.00052 2.61420 R2 2.66644 -0.00015 0.00000 -0.00069 -0.00069 2.66575 R3 2.05290 0.00000 0.00000 -0.00003 -0.00003 2.05286 R4 2.05646 0.00001 0.00000 0.00006 0.00006 2.05653 R5 2.86155 0.00002 0.00000 0.00061 0.00061 2.86216 R6 4.34862 -0.00004 0.00000 -0.01483 -0.01483 4.33379 R7 2.61361 -0.00006 0.00000 -0.00041 -0.00041 2.61320 R8 2.05643 0.00001 0.00000 0.00006 0.00006 2.05649 R9 2.86154 0.00003 0.00000 -0.00022 -0.00022 2.86132 R10 4.34331 -0.00002 0.00000 0.00837 0.00837 4.35167 R11 2.05290 0.00000 0.00000 0.00002 0.00002 2.05292 R12 2.07456 0.00001 0.00000 -0.00005 -0.00005 2.07451 R13 2.07396 0.00002 0.00000 -0.00008 -0.00008 2.07388 R14 2.94215 0.00002 0.00000 0.00034 0.00034 2.94249 R15 2.07461 0.00000 0.00000 0.00004 0.00004 2.07465 R16 2.07381 0.00003 0.00000 0.00026 0.00026 2.07407 R17 2.61537 -0.00033 0.00000 -0.00033 -0.00033 2.61503 R18 2.04258 -0.00001 0.00000 -0.00021 -0.00021 2.04237 R19 2.63351 -0.00080 0.00000 -0.00345 -0.00345 2.63006 R20 2.08647 0.00032 0.00000 0.00102 0.00102 2.08750 R21 2.06764 -0.00014 0.00000 -0.00044 -0.00044 2.06720 R22 2.68532 0.00001 0.00000 -0.00035 -0.00035 2.68497 R23 2.68615 -0.00021 0.00000 -0.00032 -0.00032 2.68583 R24 2.04246 -0.00001 0.00000 0.00033 0.00033 2.04279 R25 2.63387 -0.00098 0.00000 -0.00124 -0.00124 2.63264 A1 2.06907 0.00002 0.00000 -0.00092 -0.00093 2.06814 A2 2.09628 0.00000 0.00000 0.00068 0.00068 2.09696 A3 2.09081 -0.00002 0.00000 0.00027 0.00027 2.09108 A4 2.07726 -0.00003 0.00000 -0.00082 -0.00082 2.07645 A5 2.10562 0.00006 0.00000 -0.00219 -0.00222 2.10340 A6 1.69949 -0.00006 0.00000 0.00282 0.00283 1.70232 A7 2.02365 -0.00002 0.00000 0.00011 0.00011 2.02376 A8 1.73730 0.00001 0.00000 -0.00064 -0.00064 1.73665 A9 1.64225 0.00005 0.00000 0.00476 0.00476 1.64702 A10 2.07719 -0.00002 0.00000 -0.00030 -0.00030 2.07689 A11 2.10389 0.00006 0.00000 0.00245 0.00243 2.10632 A12 1.70101 -0.00008 0.00000 -0.00317 -0.00317 1.69784 A13 2.02400 -0.00002 0.00000 0.00021 0.00022 2.02422 A14 1.73598 0.00002 0.00000 0.00076 0.00077 1.73675 A15 1.64549 0.00004 0.00000 -0.00314 -0.00314 1.64235 A16 2.06876 -0.00001 0.00000 0.00063 0.00062 2.06938 A17 2.09073 0.00000 0.00000 0.00002 0.00002 2.09075 A18 2.09666 0.00002 0.00000 -0.00035 -0.00034 2.09632 A19 1.88530 0.00002 0.00000 -0.00083 -0.00082 1.88447 A20 1.92286 0.00001 0.00000 0.00050 0.00052 1.92338 A21 1.96940 -0.00004 0.00000 -0.00017 -0.00021 1.96919 A22 1.83788 -0.00001 0.00000 0.00060 0.00059 1.83848 A23 1.90566 0.00001 0.00000 0.00014 0.00015 1.90581 A24 1.93724 0.00002 0.00000 -0.00021 -0.00020 1.93704 A25 1.96954 -0.00006 0.00000 -0.00045 -0.00049 1.96905 A26 1.88415 0.00003 0.00000 0.00158 0.00159 1.88575 A27 1.92370 0.00001 0.00000 -0.00074 -0.00073 1.92297 A28 1.90551 0.00002 0.00000 -0.00002 -0.00001 1.90550 A29 1.93706 0.00003 0.00000 0.00033 0.00034 1.93740 A30 1.83835 -0.00002 0.00000 -0.00066 -0.00067 1.83768 A31 1.86879 0.00003 0.00000 -0.00255 -0.00256 1.86623 A32 1.54552 0.00000 0.00000 -0.00469 -0.00468 1.54084 A33 1.78925 -0.00021 0.00000 -0.00089 -0.00088 1.78837 A34 2.21740 0.00002 0.00000 0.00205 0.00203 2.21943 A35 1.90214 0.00009 0.00000 0.00036 0.00034 1.90248 A36 2.03348 -0.00002 0.00000 0.00219 0.00218 2.03566 A37 1.92964 -0.00021 0.00000 -0.00198 -0.00198 1.92766 A38 1.91460 0.00040 0.00000 0.00376 0.00376 1.91836 A39 1.91512 0.00033 0.00000 0.00330 0.00330 1.91842 A40 1.91547 -0.00025 0.00000 -0.00197 -0.00197 1.91351 A41 1.91456 -0.00019 0.00000 -0.00230 -0.00230 1.91226 A42 1.87362 -0.00008 0.00000 -0.00076 -0.00078 1.87284 A43 1.86796 0.00000 0.00000 0.00278 0.00277 1.87073 A44 1.54337 0.00001 0.00000 0.00421 0.00422 1.54759 A45 1.79193 -0.00026 0.00000 -0.00312 -0.00311 1.78882 A46 2.21827 0.00000 0.00000 -0.00233 -0.00235 2.21592 A47 1.90162 0.00017 0.00000 -0.00032 -0.00032 1.90130 A48 2.03352 -0.00005 0.00000 0.00026 0.00026 2.03377 A49 1.85115 -0.00016 0.00000 -0.00137 -0.00138 1.84977 A50 1.85078 -0.00013 0.00000 -0.00138 -0.00141 1.84936 D1 2.98710 -0.00001 0.00000 0.00228 0.00228 2.98939 D2 -0.58154 0.00000 0.00000 -0.00534 -0.00534 -0.58688 D3 1.15029 0.00003 0.00000 0.00155 0.00155 1.15184 D4 0.09365 -0.00001 0.00000 0.00212 0.00212 0.09578 D5 2.80819 -0.00001 0.00000 -0.00551 -0.00550 2.80270 D6 -1.74316 0.00002 0.00000 0.00139 0.00139 -1.74177 D7 0.00090 0.00000 0.00000 0.00033 0.00033 0.00123 D8 -2.89339 -0.00001 0.00000 -0.00098 -0.00098 -2.89437 D9 2.89515 0.00002 0.00000 0.00055 0.00055 2.89570 D10 0.00085 0.00000 0.00000 -0.00076 -0.00076 0.00010 D11 -1.56176 -0.00001 0.00000 0.01465 0.01465 -1.54711 D12 2.72249 -0.00001 0.00000 0.01413 0.01412 2.73662 D13 0.54653 -0.00001 0.00000 0.01414 0.01414 0.56068 D14 1.16526 -0.00001 0.00000 0.00705 0.00705 1.17231 D15 -0.83367 -0.00001 0.00000 0.00653 0.00653 -0.82714 D16 -3.00963 -0.00001 0.00000 0.00655 0.00655 -3.00308 D17 2.95747 0.00002 0.00000 0.00880 0.00880 2.96628 D18 0.95854 0.00002 0.00000 0.00828 0.00828 0.96683 D19 -1.21742 0.00002 0.00000 0.00830 0.00830 -1.20912 D20 -0.99774 -0.00003 0.00000 0.00492 0.00492 -0.99282 D21 3.04251 -0.00003 0.00000 0.00527 0.00527 3.04778 D22 1.00324 0.00004 0.00000 0.00427 0.00426 1.00750 D23 -3.11275 0.00001 0.00000 0.00516 0.00516 -3.10759 D24 0.92750 0.00001 0.00000 0.00551 0.00551 0.93301 D25 -1.11177 0.00008 0.00000 0.00451 0.00451 -1.10727 D26 1.12520 0.00003 0.00000 0.00408 0.00408 1.12928 D27 -1.11773 0.00002 0.00000 0.00443 0.00442 -1.11331 D28 3.12618 0.00010 0.00000 0.00343 0.00342 3.12960 D29 -2.98831 0.00001 0.00000 0.00258 0.00258 -2.98573 D30 -0.09489 0.00002 0.00000 0.00395 0.00395 -0.09094 D31 0.58407 -0.00001 0.00000 -0.00365 -0.00366 0.58041 D32 -2.80569 0.00000 0.00000 -0.00229 -0.00229 -2.80798 D33 -1.15214 -0.00002 0.00000 0.00146 0.00147 -1.15067 D34 1.74129 -0.00001 0.00000 0.00283 0.00283 1.74412 D35 -0.55804 0.00002 0.00000 0.01265 0.01265 -0.54539 D36 1.54937 0.00003 0.00000 0.01342 0.01342 1.56279 D37 -2.73452 0.00003 0.00000 0.01312 0.01313 -2.72139 D38 3.00182 0.00001 0.00000 0.00674 0.00674 3.00856 D39 -1.17395 0.00001 0.00000 0.00751 0.00751 -1.16644 D40 0.82534 0.00001 0.00000 0.00721 0.00721 0.83256 D41 1.20936 -0.00003 0.00000 0.00746 0.00745 1.21681 D42 -2.96641 -0.00003 0.00000 0.00823 0.00822 -2.95819 D43 -0.96712 -0.00003 0.00000 0.00793 0.00793 -0.95919 D44 0.99375 0.00001 0.00000 0.00534 0.00533 0.99908 D45 -3.04646 0.00003 0.00000 0.00524 0.00524 -3.04122 D46 -1.00695 0.00000 0.00000 0.00631 0.00632 -1.00063 D47 3.10877 -0.00003 0.00000 0.00435 0.00434 3.11311 D48 -0.93145 -0.00001 0.00000 0.00425 0.00425 -0.92719 D49 1.10807 -0.00004 0.00000 0.00532 0.00533 1.11340 D50 -1.12832 -0.00004 0.00000 0.00399 0.00399 -1.12433 D51 1.11465 -0.00002 0.00000 0.00389 0.00390 1.11855 D52 -3.12901 -0.00006 0.00000 0.00496 0.00497 -3.12404 D53 0.00741 -0.00001 0.00000 -0.01662 -0.01662 -0.00920 D54 -2.08777 -0.00002 0.00000 -0.01831 -0.01831 -2.10608 D55 2.17658 -0.00002 0.00000 -0.01768 -0.01768 2.15890 D56 2.10405 0.00000 0.00000 -0.01768 -0.01768 2.08637 D57 0.00887 -0.00001 0.00000 -0.01937 -0.01937 -0.01051 D58 -2.00996 -0.00001 0.00000 -0.01874 -0.01875 -2.02871 D59 -2.16068 0.00000 0.00000 -0.01699 -0.01699 -2.17766 D60 2.02732 -0.00001 0.00000 -0.01868 -0.01868 2.00865 D61 0.00849 -0.00001 0.00000 -0.01805 -0.01805 -0.00956 D62 0.00241 0.00000 0.00000 -0.00605 -0.00605 -0.00364 D63 1.77010 0.00002 0.00000 0.00081 0.00080 1.77090 D64 -1.92352 0.00023 0.00000 -0.00364 -0.00365 -1.92717 D65 -1.76843 -0.00002 0.00000 0.00139 0.00139 -1.76704 D66 -0.00074 -0.00001 0.00000 0.00824 0.00824 0.00750 D67 2.58882 0.00020 0.00000 0.00379 0.00379 2.59261 D68 1.92589 -0.00019 0.00000 -0.00813 -0.00813 1.91776 D69 -2.58961 -0.00017 0.00000 -0.00127 -0.00128 -2.59089 D70 -0.00004 0.00004 0.00000 -0.00573 -0.00573 -0.00577 D71 2.14726 0.00015 0.00000 0.00782 0.00781 2.15506 D72 0.17102 0.00018 0.00000 0.01097 0.01097 0.18199 D73 -2.48325 0.00003 0.00000 0.00256 0.00255 -2.48069 D74 -1.80483 -0.00026 0.00000 0.00305 0.00305 -1.80178 D75 2.35500 -0.00009 0.00000 0.00436 0.00436 2.35936 D76 0.27518 0.00032 0.00000 0.00866 0.00866 0.28384 D77 1.80452 0.00032 0.00000 -0.00621 -0.00621 1.79831 D78 -2.35557 0.00016 0.00000 -0.00803 -0.00803 -2.36360 D79 -0.27516 -0.00030 0.00000 -0.01212 -0.01212 -0.28727 D80 -2.14738 -0.00017 0.00000 -0.00347 -0.00346 -2.15084 D81 -0.17103 -0.00023 0.00000 -0.00192 -0.00193 -0.17295 D82 2.48418 -0.00004 0.00000 -0.00675 -0.00676 2.47742 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.029743 0.001800 NO RMS Displacement 0.006099 0.001200 NO Predicted change in Energy=-1.046067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.218949 1.555059 0.075682 2 6 0 -3.538289 0.894792 -1.097260 3 6 0 -3.545723 3.626683 -1.094532 4 6 0 -3.222220 2.965709 0.076247 5 1 0 -2.754093 1.015764 0.896157 6 1 0 -3.400327 -0.183426 -1.149576 7 1 0 -3.409387 4.705105 -1.146473 8 1 0 -2.759686 3.506200 0.897286 9 6 0 -4.551770 1.480757 -2.058240 10 1 0 -5.546016 1.121117 -1.762840 11 1 0 -4.388494 1.085305 -3.068864 12 6 0 -4.550817 3.037850 -2.061851 13 1 0 -5.547835 3.399752 -1.778534 14 1 0 -4.377404 3.428816 -3.072640 15 6 0 -1.719222 2.952666 -2.324375 16 6 0 0.142000 2.256676 -1.277301 17 6 0 -1.722793 1.568855 -2.325690 18 1 0 -2.052393 3.607175 -3.117277 19 1 0 1.038766 2.258622 -1.922337 20 1 0 0.430292 2.254053 -0.222062 21 1 0 -2.054309 0.920462 -3.124590 22 8 0 -0.653407 1.113262 -1.557793 23 8 0 -0.653430 3.402396 -1.550523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383374 0.000000 3 C 2.401626 2.731902 0.000000 4 C 1.410654 2.401190 1.382847 0.000000 5 H 1.086328 2.145532 3.377339 2.166490 0.000000 6 H 2.134593 1.088267 3.813280 3.383994 2.457784 7 H 3.384187 3.812810 1.088246 2.134379 4.267667 8 H 2.166312 3.376965 2.144694 1.086358 2.490443 9 C 2.517053 1.514589 2.558488 2.920414 3.489459 10 H 2.997284 2.127249 3.275007 3.490672 3.856968 11 H 3.387725 2.155543 3.326688 3.845496 4.289230 12 C 2.922600 2.558973 1.514148 2.518301 4.008349 13 H 3.502102 3.282869 2.127865 3.006176 4.543387 14 H 3.842515 3.320771 2.154937 3.385914 4.920296 15 C 3.156384 3.008266 2.302807 2.832342 3.897996 16 C 3.690366 3.928316 3.938226 3.694968 3.827680 17 C 2.829356 2.293344 3.012221 3.157338 3.427795 18 H 3.970771 3.693965 2.514341 3.461007 4.828607 19 H 4.755546 4.846671 4.855347 4.759234 4.886142 20 H 3.727493 4.285230 4.295813 3.733133 3.595007 21 H 3.464224 2.512554 3.697172 3.973967 4.082302 22 O 3.073342 2.929567 3.859713 3.563768 3.231757 23 O 3.555149 3.849147 2.936595 3.071768 4.011862 6 7 8 9 10 6 H 0.000000 7 H 4.888541 0.000000 8 H 4.267718 2.456916 0.000000 9 C 2.218332 3.540166 4.006135 0.000000 10 H 2.584939 4.217827 4.530842 1.097784 0.000000 11 H 2.503961 4.213929 4.923830 1.097453 1.745520 12 C 3.540126 2.218224 3.490558 1.557097 2.180297 13 H 4.224517 2.583875 3.865892 2.180120 2.278690 14 H 4.207274 2.505213 4.287577 2.203258 2.899433 15 C 3.747178 2.704654 3.430462 3.203228 4.279515 16 C 4.303311 4.315584 3.835351 4.821139 5.820547 17 C 2.695895 3.751162 3.900773 2.842956 3.890283 18 H 4.478552 2.632670 4.077644 3.448201 4.496708 19 H 5.125067 5.135495 4.892337 5.646028 6.684214 20 H 4.634137 4.648152 3.605103 5.365675 6.274854 21 H 2.632682 4.480257 4.833124 2.772786 3.753218 22 O 3.064900 4.545981 4.023677 3.947497 4.896910 23 O 4.534790 3.074997 3.230922 4.375788 5.402473 11 12 13 14 15 11 H 0.000000 12 C 2.202920 0.000000 13 H 2.892350 1.097856 0.000000 14 H 2.343541 1.097552 1.745127 0.000000 15 C 3.341604 2.845014 3.893085 2.802241 0.000000 16 C 5.010707 4.821646 5.825125 5.002216 2.246088 17 C 2.809287 3.197698 4.275805 3.326312 1.383816 18 H 3.437956 2.771313 3.748783 2.332269 1.080777 19 H 5.669776 5.645361 6.686268 5.659280 2.872251 20 H 5.717600 5.367551 6.282773 5.711375 3.086776 21 H 2.340662 3.441699 4.490375 3.419255 2.209633 22 O 4.029267 4.375833 5.406680 4.639472 2.259870 23 O 4.650266 3.947654 4.899714 4.023123 1.391767 16 17 18 19 20 16 C 0.000000 17 C 2.247147 0.000000 18 H 3.166184 2.211333 0.000000 19 H 1.104656 2.874837 3.577952 0.000000 20 H 1.093914 3.087154 4.046842 1.805878 0.000000 21 H 3.165709 1.080999 2.686723 3.578156 4.046773 22 O 1.420824 1.393132 3.257108 2.075619 2.063973 23 O 1.421279 2.259711 2.110391 2.076052 2.063481 21 22 23 21 H 0.000000 22 O 2.110581 0.000000 23 O 3.255786 2.289145 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 -0.811912 -0.699830 1.469455 2 6 0 -1.095897 -1.365103 0.290265 3 6 0 -1.107205 1.366763 0.282104 4 6 0 -0.817160 0.710804 1.464415 5 1 0 -0.370499 -1.235252 2.305271 6 1 0 -0.954964 -2.443307 0.246217 7 1 0 -0.970908 2.445180 0.229961 8 1 0 -0.379586 1.255159 2.296509 9 6 0 -2.081655 -0.784380 -0.702218 10 1 0 -3.083614 -1.144372 -0.434611 11 1 0 -1.888345 -1.183488 -1.706083 12 6 0 -2.082761 0.772687 -0.711881 13 1 0 -3.088141 1.134180 -0.459251 14 1 0 -1.880407 1.160005 -1.718687 15 6 0 0.755415 0.690748 -0.891167 16 6 0 2.586186 0.001608 0.212588 17 6 0 0.753808 -0.693062 -0.887181 18 1 0 0.444664 1.341686 -1.696022 19 1 0 3.501429 0.002412 -0.405955 20 1 0 2.843499 0.003496 1.275807 21 1 0 0.446699 -1.345034 -1.692895 22 8 0 1.800913 -1.144075 -0.086572 23 8 0 1.797494 1.145067 -0.088247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536120 0.9990670 0.9275262 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 649.2000032622 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002077 -0.000181 -0.000806 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508380514 A.U. after 10 cycles NFock= 10 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 0.000044337 -0.000039654 -0.000079968 2 6 -0.000103380 0.000034493 0.000095826 3 6 0.000115706 0.000063105 -0.000067931 4 6 -0.000038364 -0.000010609 0.000073068 5 1 0.000038508 0.000008559 -0.000020039 6 1 0.000025617 0.000004604 -0.000005322 7 1 -0.000046863 0.000009450 0.000038144 8 1 -0.000002440 0.000002701 -0.000002912 9 6 0.000098937 -0.000030628 -0.000009355 10 1 -0.000006259 -0.000002290 -0.000008101 11 1 0.000007373 0.000001505 -0.000007474 12 6 -0.000075641 -0.000017110 -0.000010064 13 1 0.000013881 0.000008383 0.000003978 14 1 -0.000000138 -0.000007199 0.000009354 15 6 -0.000342834 -0.000055469 -0.000004741 16 6 0.000089440 0.000053022 0.000031896 17 6 0.000238101 0.000007489 -0.000274092 18 1 0.000016323 -0.000028619 -0.000047808 19 1 -0.000009731 0.000019299 -0.000026672 20 1 0.000025364 -0.000028102 0.000016305 21 1 -0.000042287 -0.000002377 0.000024876 22 8 -0.000253891 0.000047211 0.000156708 23 8 0.000208239 -0.000037764 0.000114323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342834 RMS 0.000085635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237375 RMS 0.000032993 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 0.00025 0.00232 0.00373 0.00422 Eigenvalues --- 0.01336 0.01436 0.01495 0.01594 0.02277 Eigenvalues --- 0.02362 0.02509 0.02794 0.03171 0.03480 Eigenvalues --- 0.03554 0.03984 0.04262 0.04617 0.05129 Eigenvalues --- 0.05132 0.05421 0.07104 0.07150 0.07366 Eigenvalues --- 0.07438 0.07829 0.08406 0.09133 0.09366 Eigenvalues --- 0.09503 0.10013 0.10479 0.10863 0.11675 Eigenvalues --- 0.11714 0.12572 0.14477 0.18508 0.18928 Eigenvalues --- 0.23115 0.25302 0.25725 0.25746 0.28474 Eigenvalues --- 0.29153 0.29736 0.30244 0.31291 0.31681 Eigenvalues --- 0.31849 0.32543 0.33694 0.35081 0.35083 Eigenvalues --- 0.35789 0.35866 0.37210 0.38573 0.38891 Eigenvalues --- 0.41338 0.41454 0.43667 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D73 1 0.56419 0.56071 0.17353 -0.17284 -0.15581 D82 R17 D31 D2 D35 1 0.15525 -0.12415 -0.11860 0.11706 0.11317 RFO step: Lambda0=4.665315360D-09 Lambda=-7.40547754D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00740993 RMS(Int)= 0.00003659 Iteration 2 RMS(Cart)= 0.00004545 RMS(Int)= 0.00001078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61420 -0.00006 0.00000 -0.00121 -0.00121 2.61299 R2 2.66575 0.00001 0.00000 0.00006 0.00005 2.66580 R3 2.05286 0.00000 0.00000 0.00005 0.00005 2.05291 R4 2.05653 0.00000 0.00000 -0.00014 -0.00014 2.05639 R5 2.86216 -0.00004 0.00000 -0.00072 -0.00071 2.86145 R6 4.33379 -0.00003 0.00000 0.01309 0.01309 4.34688 R7 2.61320 0.00004 0.00000 0.00108 0.00108 2.61428 R8 2.05649 0.00000 0.00000 0.00014 0.00014 2.05662 R9 2.86132 0.00004 0.00000 0.00062 0.00062 2.86195 R10 4.35167 -0.00001 0.00000 -0.01495 -0.01495 4.33672 R11 2.05292 0.00000 0.00000 -0.00013 -0.00013 2.05278 R12 2.07451 0.00000 0.00000 0.00024 0.00024 2.07475 R13 2.07388 0.00001 0.00000 -0.00021 -0.00021 2.07368 R14 2.94249 0.00003 0.00000 0.00001 0.00003 2.94252 R15 2.07465 -0.00001 0.00000 -0.00024 -0.00024 2.07441 R16 2.07407 -0.00001 0.00000 0.00014 0.00014 2.07421 R17 2.61503 -0.00007 0.00000 0.00004 0.00004 2.61508 R18 2.04237 0.00001 0.00000 0.00042 0.00042 2.04279 R19 2.63006 0.00024 0.00000 0.00333 0.00334 2.63340 R20 2.08750 0.00001 0.00000 0.00014 0.00014 2.08763 R21 2.06720 0.00002 0.00000 -0.00008 -0.00008 2.06712 R22 2.68497 0.00006 0.00000 0.00069 0.00068 2.68565 R23 2.68583 -0.00003 0.00000 -0.00119 -0.00119 2.68463 R24 2.04279 0.00000 0.00000 -0.00032 -0.00032 2.04247 R25 2.63264 -0.00005 0.00000 -0.00085 -0.00085 2.63179 A1 2.06814 0.00002 0.00000 0.00066 0.00065 2.06879 A2 2.09696 -0.00001 0.00000 0.00012 0.00012 2.09708 A3 2.09108 -0.00001 0.00000 -0.00032 -0.00032 2.09076 A4 2.07645 -0.00001 0.00000 0.00085 0.00084 2.07729 A5 2.10340 0.00002 0.00000 -0.00056 -0.00058 2.10283 A6 1.70232 -0.00001 0.00000 -0.00305 -0.00304 1.69928 A7 2.02376 0.00000 0.00000 0.00146 0.00147 2.02524 A8 1.73665 -0.00001 0.00000 -0.00190 -0.00190 1.73476 A9 1.64702 0.00000 0.00000 0.00084 0.00083 1.64784 A10 2.07689 -0.00001 0.00000 -0.00110 -0.00111 2.07579 A11 2.10632 -0.00001 0.00000 0.00093 0.00092 2.10724 A12 1.69784 -0.00002 0.00000 0.00149 0.00150 1.69935 A13 2.02422 0.00001 0.00000 -0.00137 -0.00135 2.02287 A14 1.73675 0.00004 0.00000 0.00267 0.00267 1.73942 A15 1.64235 -0.00001 0.00000 -0.00039 -0.00040 1.64194 A16 2.06938 -0.00002 0.00000 -0.00057 -0.00058 2.06880 A17 2.09075 0.00001 0.00000 0.00014 0.00014 2.09089 A18 2.09632 0.00000 0.00000 -0.00040 -0.00040 2.09592 A19 1.88447 0.00000 0.00000 -0.00117 -0.00116 1.88331 A20 1.92338 0.00000 0.00000 0.00108 0.00109 1.92447 A21 1.96919 0.00001 0.00000 0.00036 0.00033 1.96952 A22 1.83848 0.00000 0.00000 0.00016 0.00015 1.83863 A23 1.90581 -0.00001 0.00000 -0.00049 -0.00048 1.90533 A24 1.93704 0.00000 0.00000 -0.00001 0.00000 1.93704 A25 1.96905 -0.00002 0.00000 -0.00035 -0.00038 1.96867 A26 1.88575 0.00000 0.00000 0.00121 0.00122 1.88697 A27 1.92297 0.00000 0.00000 -0.00122 -0.00121 1.92176 A28 1.90550 0.00001 0.00000 0.00068 0.00069 1.90619 A29 1.93740 0.00000 0.00000 -0.00012 -0.00011 1.93729 A30 1.83768 0.00000 0.00000 -0.00012 -0.00013 1.83755 A31 1.86623 0.00002 0.00000 0.00377 0.00376 1.86998 A32 1.54084 0.00003 0.00000 0.00423 0.00424 1.54508 A33 1.78837 0.00000 0.00000 0.00234 0.00235 1.79072 A34 2.21943 -0.00002 0.00000 -0.00258 -0.00262 2.21681 A35 1.90248 -0.00004 0.00000 -0.00229 -0.00230 1.90019 A36 2.03566 0.00004 0.00000 -0.00062 -0.00065 2.03501 A37 1.92766 0.00000 0.00000 0.00078 0.00078 1.92844 A38 1.91836 0.00001 0.00000 -0.00028 -0.00027 1.91809 A39 1.91842 0.00001 0.00000 -0.00031 -0.00031 1.91811 A40 1.91351 0.00001 0.00000 -0.00074 -0.00073 1.91277 A41 1.91226 0.00003 0.00000 0.00145 0.00146 1.91372 A42 1.87284 -0.00007 0.00000 -0.00095 -0.00097 1.87186 A43 1.87073 0.00000 0.00000 -0.00362 -0.00363 1.86709 A44 1.54759 0.00000 0.00000 -0.00270 -0.00268 1.54490 A45 1.78882 -0.00009 0.00000 -0.00617 -0.00617 1.78265 A46 2.21592 0.00001 0.00000 0.00324 0.00320 2.21912 A47 1.90130 0.00001 0.00000 0.00120 0.00118 1.90248 A48 2.03377 0.00002 0.00000 0.00224 0.00221 2.03598 A49 1.84977 0.00007 0.00000 -0.00157 -0.00159 1.84817 A50 1.84936 0.00001 0.00000 -0.00032 -0.00034 1.84903 D1 2.98939 0.00000 0.00000 -0.00139 -0.00139 2.98800 D2 -0.58688 0.00003 0.00000 0.00349 0.00350 -0.58338 D3 1.15184 0.00002 0.00000 0.00247 0.00246 1.15430 D4 0.09578 0.00000 0.00000 -0.00337 -0.00337 0.09240 D5 2.80270 0.00003 0.00000 0.00151 0.00151 2.80421 D6 -1.74177 0.00002 0.00000 0.00048 0.00048 -1.74130 D7 0.00123 -0.00003 0.00000 -0.00902 -0.00902 -0.00780 D8 -2.89437 -0.00001 0.00000 -0.00518 -0.00518 -2.89955 D9 2.89570 -0.00003 0.00000 -0.00698 -0.00698 2.88872 D10 0.00010 -0.00001 0.00000 -0.00313 -0.00313 -0.00304 D11 -1.54711 -0.00002 0.00000 0.01012 0.01012 -1.53699 D12 2.73662 -0.00002 0.00000 0.01001 0.01001 2.74662 D13 0.56068 -0.00002 0.00000 0.00893 0.00893 0.56960 D14 1.17231 0.00001 0.00000 0.01473 0.01474 1.18705 D15 -0.82714 0.00001 0.00000 0.01462 0.01462 -0.81252 D16 -3.00308 0.00001 0.00000 0.01354 0.01354 -2.98954 D17 2.96628 0.00000 0.00000 0.01330 0.01330 2.97958 D18 0.96683 0.00000 0.00000 0.01319 0.01318 0.98001 D19 -1.20912 -0.00001 0.00000 0.01211 0.01210 -1.19701 D20 -0.99282 0.00000 0.00000 0.00550 0.00549 -0.98733 D21 3.04778 -0.00002 0.00000 0.00385 0.00385 3.05162 D22 1.00750 -0.00003 0.00000 0.00272 0.00272 1.01022 D23 -3.10759 0.00002 0.00000 0.00594 0.00592 -3.10167 D24 0.93301 0.00000 0.00000 0.00428 0.00428 0.93729 D25 -1.10727 -0.00001 0.00000 0.00315 0.00315 -1.10412 D26 1.12928 0.00002 0.00000 0.00458 0.00455 1.13383 D27 -1.11331 0.00000 0.00000 0.00292 0.00291 -1.11040 D28 3.12960 -0.00001 0.00000 0.00179 0.00178 3.13138 D29 -2.98573 0.00000 0.00000 -0.00203 -0.00203 -2.98777 D30 -0.09094 -0.00002 0.00000 -0.00581 -0.00581 -0.09675 D31 0.58041 0.00000 0.00000 0.00239 0.00238 0.58279 D32 -2.80798 -0.00001 0.00000 -0.00139 -0.00140 -2.80938 D33 -1.15067 0.00003 0.00000 0.00171 0.00171 -1.14896 D34 1.74412 0.00001 0.00000 -0.00207 -0.00207 1.74206 D35 -0.54539 0.00000 0.00000 0.00996 0.00996 -0.53543 D36 1.56279 0.00001 0.00000 0.01143 0.01142 1.57422 D37 -2.72139 0.00001 0.00000 0.01131 0.01131 -2.71008 D38 3.00856 0.00001 0.00000 0.01421 0.01421 3.02277 D39 -1.16644 0.00002 0.00000 0.01568 0.01567 -1.15077 D40 0.83256 0.00002 0.00000 0.01556 0.01556 0.84812 D41 1.21681 -0.00003 0.00000 0.01166 0.01166 1.22847 D42 -2.95819 -0.00002 0.00000 0.01312 0.01312 -2.94507 D43 -0.95919 -0.00002 0.00000 0.01300 0.01301 -0.94619 D44 0.99908 0.00000 0.00000 0.00604 0.00605 1.00513 D45 -3.04122 -0.00001 0.00000 0.00560 0.00561 -3.03562 D46 -1.00063 0.00004 0.00000 0.00613 0.00613 -0.99450 D47 3.11311 -0.00001 0.00000 0.00597 0.00598 3.11909 D48 -0.92719 -0.00002 0.00000 0.00553 0.00554 -0.92166 D49 1.11340 0.00004 0.00000 0.00606 0.00606 1.11946 D50 -1.12433 0.00001 0.00000 0.00492 0.00494 -1.11939 D51 1.11855 0.00000 0.00000 0.00448 0.00450 1.12305 D52 -3.12404 0.00005 0.00000 0.00501 0.00503 -3.11901 D53 -0.00920 0.00001 0.00000 -0.01427 -0.01427 -0.02347 D54 -2.10608 0.00001 0.00000 -0.01604 -0.01604 -2.12211 D55 2.15890 0.00001 0.00000 -0.01623 -0.01623 2.14267 D56 2.08637 0.00001 0.00000 -0.01585 -0.01585 2.07052 D57 -0.01051 0.00001 0.00000 -0.01762 -0.01762 -0.02813 D58 -2.02871 0.00000 0.00000 -0.01781 -0.01782 -2.04653 D59 -2.17766 0.00000 0.00000 -0.01596 -0.01595 -2.19362 D60 2.00865 0.00000 0.00000 -0.01773 -0.01772 1.99092 D61 -0.00956 0.00000 0.00000 -0.01792 -0.01792 -0.02748 D62 -0.00364 -0.00001 0.00000 -0.00677 -0.00677 -0.01041 D63 1.77090 0.00000 0.00000 -0.01188 -0.01189 1.75900 D64 -1.92717 0.00009 0.00000 0.00153 0.00152 -1.92565 D65 -1.76704 -0.00005 0.00000 -0.01437 -0.01435 -1.78139 D66 0.00750 -0.00005 0.00000 -0.01948 -0.01948 -0.01198 D67 2.59261 0.00005 0.00000 -0.00607 -0.00606 2.58656 D68 1.91776 -0.00002 0.00000 -0.00332 -0.00331 1.91445 D69 -2.59089 -0.00002 0.00000 -0.00842 -0.00843 -2.59932 D70 -0.00577 0.00008 0.00000 0.00498 0.00498 -0.00079 D71 2.15506 -0.00004 0.00000 0.00768 0.00767 2.16274 D72 0.18199 -0.00004 0.00000 0.00323 0.00323 0.18523 D73 -2.48069 0.00000 0.00000 0.01359 0.01360 -2.46709 D74 -1.80178 0.00007 0.00000 0.01396 0.01396 -1.78782 D75 2.35936 0.00005 0.00000 0.01364 0.01363 2.37299 D76 0.28384 0.00005 0.00000 0.01286 0.01286 0.29670 D77 1.79831 -0.00001 0.00000 -0.01111 -0.01112 1.78719 D78 -2.36360 0.00002 0.00000 -0.00941 -0.00940 -2.37300 D79 -0.28727 0.00001 0.00000 -0.01004 -0.01004 -0.29731 D80 -2.15084 -0.00004 0.00000 -0.00440 -0.00439 -2.15524 D81 -0.17295 -0.00008 0.00000 -0.01091 -0.01091 -0.18386 D82 2.47742 0.00001 0.00000 0.00132 0.00132 2.47875 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.033991 0.001800 NO RMS Displacement 0.007411 0.001200 NO Predicted change in Energy=-3.731005D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.217570 1.554072 0.075074 2 6 0 -3.539629 0.893008 -1.095918 3 6 0 -3.545936 3.624987 -1.096140 4 6 0 -3.225463 2.964728 0.076548 5 1 0 -2.748926 1.016073 0.894280 6 1 0 -3.397267 -0.184470 -1.150148 7 1 0 -3.414460 4.704203 -1.145580 8 1 0 -2.765413 3.506295 0.898179 9 6 0 -4.555861 1.478241 -2.053841 10 1 0 -5.549825 1.126229 -1.748020 11 1 0 -4.402908 1.075352 -3.063022 12 6 0 -4.546857 3.035265 -2.067751 13 1 0 -5.544303 3.404787 -1.796521 14 1 0 -4.361557 3.418509 -3.079468 15 6 0 -1.720884 2.958312 -2.317318 16 6 0 0.142769 2.255758 -1.277670 17 6 0 -1.721182 1.574521 -2.328817 18 1 0 -2.046801 3.615773 -3.111094 19 1 0 1.033556 2.261278 -1.931041 20 1 0 0.440028 2.245431 -0.225014 21 1 0 -2.056290 0.928547 -3.127950 22 8 0 -0.656047 1.114370 -1.558545 23 8 0 -0.654681 3.402381 -1.537608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382732 0.000000 3 C 2.401719 2.731987 0.000000 4 C 1.410678 2.401124 1.383416 0.000000 5 H 1.086356 2.145051 3.376896 2.166339 0.000000 6 H 2.134476 1.088194 3.812739 3.384042 2.457913 7 H 3.384093 3.813574 1.088319 2.134266 4.266880 8 H 2.166362 3.377144 2.144903 1.086287 2.490279 9 C 2.515760 1.514214 2.558448 2.918588 3.488557 10 H 2.991009 2.126151 3.268687 3.480199 3.852132 11 H 3.388487 2.155922 3.332217 3.848768 4.289453 12 C 2.924488 2.558952 1.514478 2.519737 4.010401 13 H 3.513075 3.289164 2.128965 3.013147 4.556368 14 H 3.838745 3.314845 2.154405 3.384828 4.915582 15 C 3.152062 3.010836 2.294895 2.827435 3.891468 16 C 3.689736 3.930671 3.938818 3.698855 3.823098 17 C 2.831658 2.300272 3.008926 3.159322 3.428772 18 H 3.971520 3.701746 2.511480 3.460370 4.826431 19 H 4.753599 4.845989 4.850619 4.760724 4.882636 20 H 3.734442 4.292458 4.306965 3.747553 3.596327 21 H 3.463988 2.516091 3.690270 3.972632 4.082369 22 O 3.069764 2.928834 3.855966 3.563601 3.225857 23 O 3.547589 3.849022 2.933224 3.066914 3.999300 6 7 8 9 10 6 H 0.000000 7 H 4.888705 0.000000 8 H 4.268094 2.456257 0.000000 9 C 2.218920 3.540419 4.004139 0.000000 10 H 2.590153 4.210061 4.518853 1.097909 0.000000 11 H 2.501509 4.221632 4.927676 1.097342 1.745634 12 C 3.539808 2.217673 3.491726 1.557112 2.180044 13 H 4.232059 2.578456 3.872201 2.180553 2.279081 14 H 4.199236 2.507972 4.286847 2.203249 2.905044 15 C 3.748282 2.699871 3.425017 3.208913 4.282688 16 C 4.301491 4.320442 3.841312 4.825360 5.822602 17 C 2.700476 3.749954 3.903290 2.849612 3.898308 18 H 4.484519 2.630289 4.074636 3.461532 4.508545 19 H 5.120905 5.135142 4.897623 5.645335 6.683019 20 H 4.635205 4.663699 3.623009 5.375137 6.280964 21 H 2.636043 4.475489 4.832945 2.775560 3.761393 22 O 3.060728 4.546019 4.025695 3.947945 4.897459 23 O 4.531821 3.076493 3.224755 4.380413 5.402553 11 12 13 14 15 11 H 0.000000 12 C 2.202850 0.000000 13 H 2.886707 1.097730 0.000000 14 H 2.343580 1.097626 1.745001 0.000000 15 C 3.360784 2.838014 3.884469 2.786720 0.000000 16 C 5.024343 4.819175 5.825140 4.988729 2.246699 17 C 2.824869 3.191609 4.271940 3.306864 1.383839 18 H 3.465154 2.770529 3.742344 2.323362 1.080998 19 H 5.678287 5.635490 6.677869 5.636072 2.867404 20 H 5.733883 5.374806 6.294915 5.707823 3.091194 21 H 2.352103 3.430045 4.480034 3.393600 2.211237 22 O 4.037814 4.368928 5.403488 4.620938 2.260473 23 O 4.668101 3.945232 4.896473 4.014788 1.393533 16 17 18 19 20 16 C 0.000000 17 C 2.245731 0.000000 18 H 3.163116 2.210134 0.000000 19 H 1.104729 2.866782 3.565919 0.000000 20 H 1.093871 3.089812 4.048656 1.806392 0.000000 21 H 3.165578 1.080830 2.687296 3.571542 4.048805 22 O 1.421184 1.392684 3.256013 2.075791 2.063731 23 O 1.420648 2.259316 2.111727 2.075343 2.063934 21 22 23 21 H 0.000000 22 O 2.111455 0.000000 23 O 3.257845 2.288108 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 -0.809358 -0.700186 1.468463 2 6 0 -1.098375 -1.365483 0.291264 3 6 0 -1.104559 1.366477 0.281022 4 6 0 -0.817229 0.710465 1.464632 5 1 0 -0.363967 -1.235202 2.302461 6 1 0 -0.954589 -2.443141 0.244942 7 1 0 -0.971699 2.445516 0.231413 8 1 0 -0.380452 1.255017 2.296923 9 6 0 -2.087233 -0.783765 -0.696970 10 1 0 -3.089422 -1.134732 -0.417965 11 1 0 -1.905969 -1.190278 -1.699990 12 6 0 -2.077776 0.773200 -0.716230 13 1 0 -3.082441 1.143637 -0.474500 14 1 0 -1.864073 1.152807 -1.723709 15 6 0 0.754095 0.695516 -0.885922 16 6 0 2.587735 -0.003179 0.208266 17 6 0 0.754064 -0.688308 -0.892440 18 1 0 0.450665 1.350093 -1.690916 19 1 0 3.496550 0.000041 -0.419804 20 1 0 2.855264 -0.009695 1.268897 21 1 0 0.441542 -1.337177 -1.698351 22 8 0 1.797089 -1.145618 -0.090857 23 8 0 1.797962 1.142454 -0.078132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546044 0.9994603 0.9277648 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 649.2692047528 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000613 -0.000222 0.000547 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508376655 A.U. after 10 cycles NFock= 10 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 0.000042601 0.000059225 0.000163244 2 6 0.000048866 -0.000034062 -0.000152836 3 6 -0.000074780 -0.000025741 0.000170842 4 6 -0.000002083 0.000032417 -0.000184684 5 1 -0.000011535 0.000009623 -0.000001732 6 1 -0.000065851 -0.000017426 0.000035879 7 1 0.000074141 -0.000015247 -0.000038728 8 1 -0.000012090 0.000009097 0.000018156 9 6 -0.000101297 0.000011260 0.000018262 10 1 -0.000000903 -0.000008818 -0.000065626 11 1 0.000060599 0.000008759 -0.000008827 12 6 0.000081571 -0.000025676 -0.000013123 13 1 -0.000007809 -0.000019273 0.000062377 14 1 -0.000057920 0.000007342 -0.000004789 15 6 0.000617077 0.000008241 -0.000005778 16 6 -0.000115134 -0.000122215 -0.000185431 17 6 -0.000216048 -0.000017541 0.000239734 18 1 -0.000080213 0.000020839 0.000058738 19 1 0.000044388 -0.000040566 0.000034313 20 1 -0.000030887 0.000048387 -0.000020963 21 1 0.000092371 0.000022303 -0.000048030 22 8 0.000095102 0.000024821 -0.000031738 23 8 -0.000380166 0.000064251 -0.000039260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617077 RMS 0.000115254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360975 RMS 0.000044409 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 -0.00002 0.00317 0.00368 0.00451 Eigenvalues --- 0.01337 0.01436 0.01495 0.01596 0.02277 Eigenvalues --- 0.02366 0.02510 0.02795 0.03171 0.03491 Eigenvalues --- 0.03558 0.03984 0.04262 0.04618 0.05129 Eigenvalues --- 0.05132 0.05421 0.07104 0.07149 0.07366 Eigenvalues --- 0.07437 0.07832 0.08406 0.09134 0.09369 Eigenvalues --- 0.09510 0.10029 0.10480 0.10864 0.11675 Eigenvalues --- 0.11713 0.12571 0.14477 0.18505 0.18927 Eigenvalues --- 0.23094 0.25302 0.25724 0.25740 0.28474 Eigenvalues --- 0.29127 0.29736 0.30243 0.31291 0.31682 Eigenvalues --- 0.31843 0.32546 0.33699 0.35081 0.35083 Eigenvalues --- 0.35789 0.35866 0.37229 0.38573 0.38897 Eigenvalues --- 0.41346 0.41448 0.43667 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D73 1 0.56386 0.56077 -0.17350 0.17314 -0.15549 D82 R17 D31 D2 D35 1 0.15514 -0.12415 -0.11872 0.11702 0.11387 RFO step: Lambda0=1.165950901D-08 Lambda=-3.82323251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09138281 RMS(Int)= 0.01376329 Iteration 2 RMS(Cart)= 0.01263387 RMS(Int)= 0.00168327 Iteration 3 RMS(Cart)= 0.00018587 RMS(Int)= 0.00167360 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00167360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61299 0.00013 0.00000 -0.00803 -0.00719 2.60579 R2 2.66580 -0.00001 0.00000 0.00053 0.00207 2.66786 R3 2.05291 -0.00001 0.00000 0.00114 0.00114 2.05405 R4 2.05639 0.00001 0.00000 -0.00014 -0.00014 2.05624 R5 2.86145 0.00002 0.00000 -0.00384 -0.00421 2.85724 R6 4.34688 0.00000 0.00000 0.15914 0.15897 4.50586 R7 2.61428 -0.00013 0.00000 0.00788 0.00851 2.62279 R8 2.05662 0.00000 0.00000 -0.00001 -0.00001 2.05661 R9 2.86195 0.00000 0.00000 0.00367 0.00336 2.86531 R10 4.33672 0.00002 0.00000 -0.13593 -0.13615 4.20057 R11 2.05278 0.00001 0.00000 -0.00051 -0.00051 2.05227 R12 2.07475 -0.00001 0.00000 0.00073 0.00073 2.07548 R13 2.07368 0.00001 0.00000 0.00195 0.00195 2.07562 R14 2.94252 -0.00003 0.00000 0.00047 -0.00041 2.94211 R15 2.07441 0.00002 0.00000 -0.00080 -0.00080 2.07361 R16 2.07421 0.00000 0.00000 -0.00180 -0.00180 2.07241 R17 2.61508 0.00003 0.00000 -0.00111 -0.00244 2.61264 R18 2.04279 -0.00001 0.00000 0.00210 0.00210 2.04489 R19 2.63340 -0.00036 0.00000 0.01731 0.01655 2.64994 R20 2.08763 0.00002 0.00000 -0.00246 -0.00246 2.08517 R21 2.06712 -0.00003 0.00000 0.00197 0.00197 2.06909 R22 2.68565 -0.00012 0.00000 0.01489 0.01585 2.70150 R23 2.68463 0.00005 0.00000 -0.00962 -0.00940 2.67523 R24 2.04247 -0.00001 0.00000 -0.00328 -0.00328 2.03919 R25 2.63179 -0.00007 0.00000 -0.02390 -0.02365 2.60814 A1 2.06879 -0.00004 0.00000 0.01144 0.00999 2.07877 A2 2.09708 0.00003 0.00000 -0.00756 -0.00687 2.09021 A3 2.09076 0.00002 0.00000 -0.00184 -0.00109 2.08967 A4 2.07729 0.00001 0.00000 0.00365 0.00377 2.08106 A5 2.10283 -0.00001 0.00000 0.02902 0.02487 2.12770 A6 1.69928 -0.00002 0.00000 -0.03303 -0.03205 1.66723 A7 2.02524 -0.00001 0.00000 -0.00204 -0.00113 2.02410 A8 1.73476 0.00002 0.00000 0.01338 0.01402 1.74877 A9 1.64784 0.00002 0.00000 -0.05289 -0.05356 1.59428 A10 2.07579 0.00000 0.00000 -0.00110 -0.00105 2.07473 A11 2.10724 0.00000 0.00000 -0.03049 -0.03466 2.07258 A12 1.69935 0.00000 0.00000 0.04690 0.04779 1.74713 A13 2.02287 0.00000 0.00000 0.00069 0.00160 2.02447 A14 1.73942 -0.00003 0.00000 -0.01989 -0.01929 1.72013 A15 1.64194 0.00001 0.00000 0.04551 0.04523 1.68717 A16 2.06880 0.00004 0.00000 -0.01120 -0.01283 2.05597 A17 2.09089 -0.00002 0.00000 0.00247 0.00334 2.09423 A18 2.09592 -0.00002 0.00000 0.00815 0.00891 2.10483 A19 1.88331 0.00002 0.00000 0.01161 0.01409 1.89740 A20 1.92447 0.00000 0.00000 -0.00711 -0.00461 1.91987 A21 1.96952 -0.00003 0.00000 0.00160 -0.00638 1.96314 A22 1.83863 -0.00001 0.00000 -0.00833 -0.00954 1.82909 A23 1.90533 0.00000 0.00000 -0.00129 0.00149 1.90682 A24 1.93704 0.00001 0.00000 0.00317 0.00515 1.94218 A25 1.96867 0.00004 0.00000 0.00148 -0.00699 1.96168 A26 1.88697 -0.00002 0.00000 -0.01375 -0.01142 1.87555 A27 1.92176 0.00000 0.00000 0.00754 0.01044 1.93221 A28 1.90619 -0.00001 0.00000 -0.00064 0.00197 1.90816 A29 1.93729 -0.00002 0.00000 -0.00266 -0.00031 1.93698 A30 1.83755 0.00001 0.00000 0.00804 0.00678 1.84433 A31 1.86998 -0.00003 0.00000 0.03872 0.03574 1.90572 A32 1.54508 -0.00001 0.00000 0.05599 0.05769 1.60277 A33 1.79072 -0.00006 0.00000 -0.00332 -0.00080 1.78992 A34 2.21681 0.00000 0.00000 -0.02464 -0.02685 2.18996 A35 1.90019 0.00008 0.00000 -0.00496 -0.00723 1.89296 A36 2.03501 -0.00003 0.00000 -0.02318 -0.02403 2.01099 A37 1.92844 -0.00001 0.00000 -0.00394 -0.00401 1.92443 A38 1.91809 -0.00001 0.00000 -0.00209 -0.00133 1.91676 A39 1.91811 0.00004 0.00000 -0.00348 -0.00286 1.91525 A40 1.91277 -0.00002 0.00000 -0.01165 -0.01133 1.90144 A41 1.91372 -0.00008 0.00000 0.01384 0.01436 1.92807 A42 1.87186 0.00008 0.00000 0.00767 0.00539 1.87725 A43 1.86709 0.00002 0.00000 -0.03894 -0.04232 1.82477 A44 1.54490 0.00002 0.00000 -0.06973 -0.06765 1.47726 A45 1.78265 0.00002 0.00000 0.03812 0.04074 1.82340 A46 2.21912 -0.00002 0.00000 0.02352 0.02040 2.23953 A47 1.90248 -0.00001 0.00000 0.01293 0.01216 1.91464 A48 2.03598 -0.00001 0.00000 0.00534 0.00547 2.04146 A49 1.84817 -0.00010 0.00000 0.00882 0.00596 1.85414 A50 1.84903 -0.00007 0.00000 0.01831 0.01306 1.86209 D1 2.98800 0.00001 0.00000 -0.03287 -0.03246 2.95555 D2 -0.58338 -0.00001 0.00000 0.04678 0.04826 -0.53511 D3 1.15430 0.00000 0.00000 -0.02954 -0.03048 1.12383 D4 0.09240 0.00001 0.00000 -0.04193 -0.04174 0.05066 D5 2.80421 -0.00001 0.00000 0.03772 0.03898 2.84319 D6 -1.74130 0.00000 0.00000 -0.03860 -0.03976 -1.78106 D7 -0.00780 0.00001 0.00000 0.01760 0.01748 0.00969 D8 -2.89955 -0.00001 0.00000 0.01904 0.01878 -2.88077 D9 2.88872 0.00001 0.00000 0.02579 0.02593 2.91465 D10 -0.00304 -0.00001 0.00000 0.02723 0.02723 0.02419 D11 -1.53699 -0.00001 0.00000 -0.19554 -0.19556 -1.73255 D12 2.74662 -0.00002 0.00000 -0.18835 -0.18955 2.55707 D13 0.56960 -0.00001 0.00000 -0.18824 -0.18809 0.38151 D14 1.18705 -0.00003 0.00000 -0.11711 -0.11641 1.07064 D15 -0.81252 -0.00004 0.00000 -0.10992 -0.11041 -0.92293 D16 -2.98954 -0.00003 0.00000 -0.10981 -0.10895 -3.09849 D17 2.97958 0.00000 0.00000 -0.12980 -0.12818 2.85140 D18 0.98001 0.00000 0.00000 -0.12261 -0.12217 0.85784 D19 -1.19701 0.00000 0.00000 -0.12250 -0.12071 -1.31773 D20 -0.98733 0.00000 0.00000 -0.09596 -0.09403 -1.08136 D21 3.05162 0.00001 0.00000 -0.08706 -0.08806 2.96356 D22 1.01022 0.00001 0.00000 -0.07969 -0.07994 0.93027 D23 -3.10167 -0.00001 0.00000 -0.09416 -0.09262 3.08890 D24 0.93729 0.00000 0.00000 -0.08526 -0.08666 0.85064 D25 -1.10412 0.00000 0.00000 -0.07789 -0.07854 -1.18265 D26 1.13383 0.00000 0.00000 -0.08241 -0.08173 1.05210 D27 -1.11040 0.00000 0.00000 -0.07352 -0.07576 -1.18616 D28 3.13138 0.00001 0.00000 -0.06614 -0.06764 3.06374 D29 -2.98777 0.00001 0.00000 -0.02733 -0.02764 -3.01541 D30 -0.09675 0.00003 0.00000 -0.02961 -0.02980 -0.12655 D31 0.58279 -0.00001 0.00000 0.05373 0.05208 0.63487 D32 -2.80938 0.00001 0.00000 0.05145 0.04993 -2.75946 D33 -1.14896 -0.00003 0.00000 -0.02252 -0.02140 -1.17035 D34 1.74206 -0.00001 0.00000 -0.02481 -0.02355 1.71851 D35 -0.53543 -0.00001 0.00000 -0.19430 -0.19375 -0.72918 D36 1.57422 -0.00002 0.00000 -0.20359 -0.20331 1.37091 D37 -2.71008 -0.00002 0.00000 -0.19765 -0.19614 -2.90622 D38 3.02277 -0.00003 0.00000 -0.11546 -0.11598 2.90679 D39 -1.15077 -0.00003 0.00000 -0.12475 -0.12554 -1.27631 D40 0.84812 -0.00003 0.00000 -0.11881 -0.11837 0.72975 D41 1.22847 0.00000 0.00000 -0.11657 -0.11803 1.11043 D42 -2.94507 0.00000 0.00000 -0.12586 -0.12759 -3.07266 D43 -0.94619 0.00000 0.00000 -0.11992 -0.12042 -1.06661 D44 1.00513 0.00002 0.00000 -0.10133 -0.10275 0.90238 D45 -3.03562 0.00001 0.00000 -0.09850 -0.09805 -3.13366 D46 -0.99450 -0.00003 0.00000 -0.10930 -0.10843 -1.10293 D47 3.11909 0.00001 0.00000 -0.09454 -0.09576 3.02333 D48 -0.92166 0.00000 0.00000 -0.09171 -0.09106 -1.01272 D49 1.11946 -0.00004 0.00000 -0.10251 -0.10144 1.01802 D50 -1.11939 0.00001 0.00000 -0.08679 -0.08739 -1.20677 D51 1.12305 0.00000 0.00000 -0.08396 -0.08269 1.04037 D52 -3.11901 -0.00004 0.00000 -0.09476 -0.09307 3.07110 D53 -0.02347 0.00001 0.00000 0.24278 0.24234 0.21888 D54 -2.12211 0.00001 0.00000 0.25964 0.25985 -1.86226 D55 2.14267 0.00002 0.00000 0.25178 0.25062 2.39329 D56 2.07052 0.00002 0.00000 0.25757 0.25702 2.32754 D57 -0.02813 0.00002 0.00000 0.27443 0.27453 0.24641 D58 -2.04653 0.00003 0.00000 0.26657 0.26530 -1.78123 D59 -2.19362 0.00002 0.00000 0.24851 0.24926 -1.94436 D60 1.99092 0.00003 0.00000 0.26537 0.26677 2.25769 D61 -0.02748 0.00004 0.00000 0.25751 0.25754 0.23005 D62 -0.01041 0.00001 0.00000 0.11476 0.11431 0.10390 D63 1.75900 0.00005 0.00000 -0.00009 -0.00209 1.75692 D64 -1.92565 -0.00001 0.00000 0.08370 0.08275 -1.84290 D65 -1.78139 0.00005 0.00000 0.01922 0.02069 -1.76070 D66 -0.01198 0.00008 0.00000 -0.09563 -0.09570 -0.10768 D67 2.58656 0.00002 0.00000 -0.01184 -0.01087 2.57569 D68 1.91445 -0.00004 0.00000 0.12721 0.12725 2.04170 D69 -2.59932 0.00000 0.00000 0.01236 0.01086 -2.58847 D70 -0.00079 -0.00006 0.00000 0.09615 0.09569 0.09490 D71 2.16274 0.00003 0.00000 -0.10780 -0.11053 2.05221 D72 0.18523 0.00006 0.00000 -0.14793 -0.14759 0.03763 D73 -2.46709 -0.00002 0.00000 -0.05132 -0.05152 -2.51861 D74 -1.78782 -0.00008 0.00000 -0.08931 -0.08898 -1.87681 D75 2.37299 -0.00005 0.00000 -0.07557 -0.07600 2.29699 D76 0.29670 0.00002 0.00000 -0.09013 -0.08999 0.20671 D77 1.78719 0.00000 0.00000 0.14729 0.14675 1.93394 D78 -2.37300 -0.00004 0.00000 0.14908 0.14920 -2.22380 D79 -0.29731 -0.00006 0.00000 0.14722 0.14678 -0.15053 D80 -2.15524 0.00000 0.00000 0.01931 0.02138 -2.13385 D81 -0.18386 0.00003 0.00000 -0.00181 -0.00229 -0.18615 D82 2.47875 -0.00003 0.00000 0.07814 0.07669 2.55544 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.440147 0.001800 NO RMS Displacement 0.097783 0.001200 NO Predicted change in Energy=-4.617326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.260733 1.532233 0.080814 2 6 0 -3.617358 0.875839 -1.078237 3 6 0 -3.458848 3.600878 -1.114371 4 6 0 -3.169752 2.941041 0.071952 5 1 0 -2.843602 0.970366 0.912549 6 1 0 -3.520067 -0.206809 -1.127304 7 1 0 -3.280372 4.672653 -1.176566 8 1 0 -2.664682 3.457519 0.882869 9 6 0 -4.532149 1.505636 -2.104208 10 1 0 -5.547346 1.112213 -1.959815 11 1 0 -4.245816 1.179650 -3.113252 12 6 0 -4.563799 3.058712 -1.999903 13 1 0 -5.519988 3.374029 -1.563605 14 1 0 -4.525406 3.519903 -2.994147 15 6 0 -1.759531 2.909255 -2.369373 16 6 0 0.133226 2.337447 -1.273334 17 6 0 -1.686888 1.529664 -2.315632 18 1 0 -2.104580 3.487439 -3.216487 19 1 0 1.075701 2.307172 -1.846375 20 1 0 0.343494 2.407070 -0.201058 21 1 0 -2.034773 0.812548 -3.043067 22 8 0 -0.623520 1.150315 -1.521776 23 8 0 -0.648715 3.438878 -1.697059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378925 0.000000 3 C 2.397292 2.729885 0.000000 4 C 1.411771 2.405898 1.387920 0.000000 5 H 1.086957 2.137958 3.377355 2.167150 0.000000 6 H 2.133323 1.088117 3.808201 3.386723 2.450377 7 H 3.382844 3.813008 1.088313 2.137642 4.273418 8 H 2.169169 3.379142 2.154116 1.086016 2.493757 9 C 2.528148 1.511987 2.553780 2.941460 3.498361 10 H 3.093410 2.134925 3.357090 3.622933 3.947256 11 H 3.361066 2.151406 3.236849 3.795516 4.268147 12 C 2.890935 2.551500 1.516255 2.499959 3.975254 13 H 3.346724 3.177505 2.121690 2.895882 4.367147 14 H 3.873708 3.389149 2.162790 3.402035 4.958919 15 C 3.186410 3.041929 2.222847 2.819538 3.963018 16 C 3.741797 4.030042 3.811106 3.617151 3.938083 17 C 2.867045 2.384397 2.978725 3.145064 3.474472 18 H 4.003962 3.698792 2.503159 3.499567 4.891907 19 H 4.808247 4.966241 4.771964 4.701663 4.975907 20 H 3.719575 4.336180 4.088658 3.564064 3.669035 21 H 3.432136 2.523715 3.677315 3.939797 4.040546 22 O 3.109509 3.038935 3.769658 3.497137 3.299558 23 O 3.690361 3.970510 2.874477 3.119754 4.209648 6 7 8 9 10 6 H 0.000000 7 H 4.885594 0.000000 8 H 4.266119 2.469189 0.000000 9 C 2.216104 3.529514 4.027395 0.000000 10 H 2.557880 4.292946 4.678789 1.098296 0.000000 11 H 2.528432 4.109004 4.863913 1.098373 1.740387 12 C 3.537574 2.220333 3.475063 1.556896 2.181245 13 H 4.124614 2.617653 3.760981 2.181506 2.296420 14 H 4.287678 2.486473 4.300864 2.202114 2.812681 15 C 3.788413 2.616356 3.420082 3.118953 4.212438 16 C 4.454336 4.137053 3.705679 4.811236 5.851611 17 C 2.790700 3.703383 3.860455 2.853207 3.899231 18 H 4.473897 2.636000 4.137550 3.325327 4.367328 19 H 5.287555 5.001951 4.771010 5.670707 6.730939 20 H 4.755775 4.383707 3.365629 5.310975 6.282664 21 H 2.629702 4.464948 4.775524 2.756576 3.688007 22 O 3.222945 4.425483 3.907921 3.967727 4.943418 23 O 4.675502 2.952750 3.274217 4.357093 5.429456 11 12 13 14 15 11 H 0.000000 12 C 2.207155 0.000000 13 H 2.973251 1.097305 0.000000 14 H 2.359902 1.096673 1.748406 0.000000 15 C 3.118734 2.832448 3.873798 2.900568 0.000000 16 C 4.888947 4.807304 5.754789 5.105120 2.260707 17 C 2.703113 3.273269 4.319709 3.532509 1.382548 18 H 3.149831 2.776984 3.796036 2.431231 1.082108 19 H 5.585232 5.691427 6.687395 5.844697 2.945262 20 H 5.572180 5.267068 6.096881 5.722405 3.062106 21 H 2.242409 3.539691 4.571293 3.679050 2.219415 22 O 3.956599 4.404132 5.377922 4.796616 2.258940 23 O 4.477594 3.945140 4.873533 4.088733 1.402290 16 17 18 19 20 16 C 0.000000 17 C 2.247602 0.000000 18 H 3.179010 2.195197 0.000000 19 H 1.103427 2.908026 3.658473 0.000000 20 H 1.094913 3.060018 4.031510 1.803656 0.000000 21 H 3.187083 1.079093 2.681416 3.652536 4.034311 22 O 1.429570 1.380168 3.244647 2.081114 2.063697 23 O 1.415671 2.259543 2.104890 2.068009 2.070537 21 22 23 21 H 0.000000 22 O 2.102391 0.000000 23 O 3.260445 2.295404 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 -0.894425 -0.829487 1.405763 2 6 0 -1.221010 -1.375669 0.182463 3 6 0 -0.989295 1.336914 0.383648 4 6 0 -0.766006 0.571791 1.519893 5 1 0 -0.526303 -1.471150 2.202149 6 1 0 -1.150422 -2.452821 0.045497 7 1 0 -0.780218 2.404355 0.419429 8 1 0 -0.280742 1.003339 2.390361 9 6 0 -2.076550 -0.635297 -0.820535 10 1 0 -3.106793 -1.009083 -0.748851 11 1 0 -1.758283 -0.884039 -1.841934 12 6 0 -2.071395 0.903850 -0.586168 13 1 0 -3.035815 1.209814 -0.161484 14 1 0 -1.980600 1.445302 -1.535525 15 6 0 0.740615 0.702579 -0.859767 16 6 0 2.571670 -0.014960 0.255209 17 6 0 0.774582 -0.678216 -0.920496 18 1 0 0.445544 1.359641 -1.667333 19 1 0 3.535455 -0.025155 -0.281974 20 1 0 2.740095 -0.041617 1.336762 21 1 0 0.437641 -1.321268 -1.718866 22 8 0 1.794537 -1.154115 -0.121700 23 8 0 1.836879 1.140822 -0.103086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9488999 0.9952805 0.9259931 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 648.7367553246 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999144 -0.039419 0.002437 0.012333 Ang= -4.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.507737298 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.000539489 0.001190398 0.001918026 2 6 0.000770838 -0.001186621 -0.001746645 3 6 -0.000621537 0.000664539 0.001692767 4 6 0.000401342 -0.000444910 -0.001596524 5 1 0.000088636 0.000122975 -0.000124005 6 1 -0.000393086 -0.000148315 0.000510469 7 1 0.000220326 -0.000029081 0.000073303 8 1 0.000128900 -0.000008153 0.000056104 9 6 -0.001250138 0.000988565 -0.000268905 10 1 -0.000022609 0.000463554 0.000354346 11 1 -0.000141547 0.000173300 -0.000253710 12 6 0.000902557 -0.001317721 -0.000782753 13 1 -0.000270320 -0.000286998 0.000062189 14 1 0.000260954 -0.000408386 -0.000174861 15 6 0.004160222 0.001394291 -0.001552587 16 6 0.000517011 -0.002411381 -0.000067169 17 6 -0.003749116 -0.001449718 0.000233255 18 1 -0.000622684 0.000243651 0.000453391 19 1 0.000191497 -0.000548353 0.000064686 20 1 -0.000074009 0.000472828 0.000008961 21 1 0.000289930 0.000061779 -0.000292647 22 8 0.002417628 0.001603871 0.000566632 23 8 -0.003744284 0.000859889 0.000865677 ------------------------------------------------------------------- Cartesian Forces: Max 0.004160222 RMS 0.001166264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001846330 RMS 0.000431441 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 --- -0.03894 0.00072 0.00323 0.00366 0.00459 Eigenvalues --- 0.01336 0.01436 0.01494 0.01596 0.02274 Eigenvalues --- 0.02368 0.02509 0.02793 0.03168 0.03495 Eigenvalues --- 0.03557 0.03981 0.04261 0.04608 0.05116 Eigenvalues --- 0.05124 0.05410 0.07091 0.07146 0.07364 Eigenvalues --- 0.07439 0.07833 0.08402 0.09106 0.09414 Eigenvalues --- 0.09505 0.10046 0.10479 0.10868 0.11668 Eigenvalues --- 0.11713 0.12582 0.14447 0.18387 0.18904 Eigenvalues --- 0.23278 0.25274 0.25617 0.25949 0.28415 Eigenvalues --- 0.29476 0.29746 0.30238 0.31285 0.31676 Eigenvalues --- 0.31902 0.32546 0.33695 0.35081 0.35084 Eigenvalues --- 0.35789 0.35866 0.37338 0.38574 0.38914 Eigenvalues --- 0.41325 0.41482 0.43648 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D73 1 0.56662 0.55784 -0.17467 0.17099 -0.15756 D82 R17 D2 D31 D63 1 0.15186 -0.12432 0.11864 -0.11672 -0.11503 RFO step: Lambda0=3.825233376D-07 Lambda=-8.64012125D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04162916 RMS(Int)= 0.00109290 Iteration 2 RMS(Cart)= 0.00130609 RMS(Int)= 0.00043259 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00043259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60579 0.00164 0.00000 0.00737 0.00765 2.61344 R2 2.66786 -0.00059 0.00000 -0.00307 -0.00261 2.66525 R3 2.05405 -0.00012 0.00000 -0.00095 -0.00095 2.05310 R4 2.05624 0.00009 0.00000 0.00044 0.00044 2.05668 R5 2.85724 0.00092 0.00000 0.00503 0.00491 2.86215 R6 4.50586 -0.00032 0.00000 -0.11387 -0.11391 4.39194 R7 2.62279 -0.00089 0.00000 -0.00747 -0.00730 2.61549 R8 2.05661 0.00000 0.00000 -0.00030 -0.00030 2.05631 R9 2.86531 0.00059 0.00000 -0.00199 -0.00211 2.86320 R10 4.20057 -0.00036 0.00000 0.09935 0.09929 4.29987 R11 2.05227 0.00010 0.00000 0.00063 0.00063 2.05290 R12 2.07548 -0.00010 0.00000 -0.00100 -0.00100 2.07448 R13 2.07562 0.00014 0.00000 -0.00044 -0.00044 2.07519 R14 2.94211 -0.00107 0.00000 -0.00163 -0.00193 2.94018 R15 2.07361 0.00018 0.00000 0.00120 0.00120 2.07480 R16 2.07241 -0.00001 0.00000 0.00052 0.00052 2.07293 R17 2.61264 0.00085 0.00000 0.00331 0.00320 2.61584 R18 2.04489 -0.00003 0.00000 -0.00192 -0.00192 2.04297 R19 2.64994 -0.00165 0.00000 -0.01544 -0.01555 2.63439 R20 2.08517 0.00015 0.00000 0.00142 0.00142 2.08660 R21 2.06909 0.00002 0.00000 -0.00087 -0.00087 2.06822 R22 2.70150 -0.00132 0.00000 -0.01501 -0.01495 2.68654 R23 2.67523 0.00185 0.00000 0.01180 0.01166 2.68689 R24 2.03919 0.00006 0.00000 0.00234 0.00234 2.04153 R25 2.60814 0.00148 0.00000 0.01884 0.01898 2.62712 A1 2.07877 -0.00026 0.00000 -0.00631 -0.00650 2.07228 A2 2.09021 0.00018 0.00000 0.00304 0.00311 2.09332 A3 2.08967 0.00009 0.00000 0.00114 0.00122 2.09089 A4 2.08106 -0.00006 0.00000 -0.00439 -0.00451 2.07655 A5 2.12770 -0.00024 0.00000 -0.01028 -0.01130 2.11639 A6 1.66723 -0.00044 0.00000 0.01897 0.01914 1.68637 A7 2.02410 0.00026 0.00000 -0.00105 -0.00119 2.02291 A8 1.74877 0.00035 0.00000 -0.00078 -0.00064 1.74813 A9 1.59428 0.00020 0.00000 0.02777 0.02772 1.62200 A10 2.07473 -0.00013 0.00000 0.00201 0.00188 2.07661 A11 2.07258 -0.00002 0.00000 0.01891 0.01772 2.09031 A12 1.74713 -0.00014 0.00000 -0.03225 -0.03210 1.71503 A13 2.02447 0.00031 0.00000 0.00324 0.00315 2.02762 A14 1.72013 -0.00012 0.00000 0.00644 0.00655 1.72668 A15 1.68717 -0.00006 0.00000 -0.02256 -0.02233 1.66484 A16 2.05597 0.00051 0.00000 0.00971 0.00942 2.06538 A17 2.09423 -0.00023 0.00000 -0.00302 -0.00287 2.09136 A18 2.10483 -0.00022 0.00000 -0.00498 -0.00486 2.09997 A19 1.89740 0.00027 0.00000 -0.00502 -0.00458 1.89282 A20 1.91987 0.00017 0.00000 -0.00062 -0.00018 1.91969 A21 1.96314 -0.00026 0.00000 0.00544 0.00406 1.96720 A22 1.82909 0.00008 0.00000 0.00636 0.00614 1.83523 A23 1.90682 -0.00018 0.00000 -0.00178 -0.00128 1.90554 A24 1.94218 -0.00006 0.00000 -0.00444 -0.00410 1.93808 A25 1.96168 0.00061 0.00000 0.00833 0.00687 1.96855 A26 1.87555 -0.00015 0.00000 0.00199 0.00240 1.87794 A27 1.93221 0.00007 0.00000 -0.00289 -0.00239 1.92981 A28 1.90816 -0.00048 0.00000 -0.00545 -0.00498 1.90319 A29 1.93698 -0.00033 0.00000 -0.00090 -0.00053 1.93645 A30 1.84433 0.00025 0.00000 -0.00170 -0.00193 1.84240 A31 1.90572 -0.00025 0.00000 -0.02698 -0.02748 1.87824 A32 1.60277 -0.00005 0.00000 -0.04073 -0.04001 1.56276 A33 1.78992 -0.00081 0.00000 -0.01256 -0.01195 1.77798 A34 2.18996 0.00008 0.00000 0.02325 0.02182 2.21178 A35 1.89296 0.00047 0.00000 0.01128 0.01009 1.90305 A36 2.01099 0.00010 0.00000 0.01841 0.01721 2.02819 A37 1.92443 -0.00002 0.00000 0.00170 0.00166 1.92609 A38 1.91676 -0.00018 0.00000 0.00033 0.00048 1.91724 A39 1.91525 0.00056 0.00000 0.00280 0.00291 1.91816 A40 1.90144 0.00018 0.00000 0.01065 0.01082 1.91226 A41 1.92807 -0.00042 0.00000 -0.01366 -0.01343 1.91464 A42 1.87725 -0.00012 0.00000 -0.00183 -0.00250 1.87475 A43 1.82477 0.00016 0.00000 0.03297 0.03227 1.85705 A44 1.47726 0.00019 0.00000 0.04283 0.04336 1.52062 A45 1.82340 0.00013 0.00000 -0.01465 -0.01399 1.80940 A46 2.23953 0.00009 0.00000 -0.01098 -0.01265 2.22687 A47 1.91464 -0.00065 0.00000 -0.01179 -0.01221 1.90244 A48 2.04146 0.00039 0.00000 -0.00656 -0.00704 2.03441 A49 1.85414 0.00026 0.00000 0.00303 0.00247 1.85661 A50 1.86209 0.00006 0.00000 -0.00567 -0.00681 1.85528 D1 2.95555 0.00020 0.00000 0.02287 0.02292 2.97847 D2 -0.53511 0.00014 0.00000 -0.03003 -0.02973 -0.56484 D3 1.12383 0.00007 0.00000 0.01341 0.01326 1.13709 D4 0.05066 0.00015 0.00000 0.03283 0.03282 0.08348 D5 2.84319 0.00010 0.00000 -0.02007 -0.01983 2.82336 D6 -1.78106 0.00002 0.00000 0.02336 0.02316 -1.75790 D7 0.00969 0.00003 0.00000 0.00704 0.00700 0.01669 D8 -2.88077 -0.00014 0.00000 0.00021 0.00013 -2.88064 D9 2.91465 0.00009 0.00000 -0.00265 -0.00262 2.91203 D10 0.02419 -0.00009 0.00000 -0.00948 -0.00949 0.01470 D11 -1.73255 0.00013 0.00000 0.08421 0.08417 -1.64838 D12 2.55707 -0.00021 0.00000 0.07973 0.07948 2.63655 D13 0.38151 -0.00008 0.00000 0.08203 0.08202 0.46353 D14 1.07064 0.00002 0.00000 0.03237 0.03250 1.10314 D15 -0.92293 -0.00032 0.00000 0.02789 0.02781 -0.89511 D16 -3.09849 -0.00019 0.00000 0.03019 0.03035 -3.06814 D17 2.85140 0.00055 0.00000 0.04533 0.04564 2.89704 D18 0.85784 0.00021 0.00000 0.04085 0.04095 0.89879 D19 -1.31773 0.00035 0.00000 0.04315 0.04349 -1.27424 D20 -1.08136 0.00020 0.00000 0.03976 0.04051 -1.04085 D21 2.96356 0.00004 0.00000 0.03735 0.03680 3.00036 D22 0.93027 -0.00040 0.00000 0.03412 0.03411 0.96438 D23 3.08890 0.00031 0.00000 0.03941 0.04013 3.12903 D24 0.85064 0.00015 0.00000 0.03700 0.03642 0.88705 D25 -1.18265 -0.00030 0.00000 0.03377 0.03372 -1.14893 D26 1.05210 -0.00005 0.00000 0.03466 0.03533 1.08743 D27 -1.18616 -0.00021 0.00000 0.03225 0.03162 -1.15455 D28 3.06374 -0.00065 0.00000 0.02902 0.02892 3.09266 D29 -3.01541 -0.00006 0.00000 0.01748 0.01739 -2.99802 D30 -0.12655 0.00012 0.00000 0.02467 0.02461 -0.10194 D31 0.63487 -0.00049 0.00000 -0.03457 -0.03490 0.59996 D32 -2.75946 -0.00031 0.00000 -0.02739 -0.02769 -2.78714 D33 -1.17035 -0.00033 0.00000 0.00575 0.00594 -1.16442 D34 1.71851 -0.00015 0.00000 0.01293 0.01316 1.73166 D35 -0.72918 0.00041 0.00000 0.08819 0.08831 -0.64087 D36 1.37091 0.00008 0.00000 0.08778 0.08791 1.45882 D37 -2.90622 0.00034 0.00000 0.08537 0.08571 -2.82051 D38 2.90679 0.00011 0.00000 0.03813 0.03795 2.94474 D39 -1.27631 -0.00021 0.00000 0.03772 0.03755 -1.23876 D40 0.72975 0.00004 0.00000 0.03531 0.03535 0.76510 D41 1.11043 0.00021 0.00000 0.04195 0.04157 1.15201 D42 -3.07266 -0.00012 0.00000 0.04155 0.04117 -3.03149 D43 -1.06661 0.00014 0.00000 0.03914 0.03897 -1.02764 D44 0.90238 0.00025 0.00000 0.04765 0.04711 0.94949 D45 -3.13366 0.00023 0.00000 0.04550 0.04573 -3.08793 D46 -1.10293 0.00021 0.00000 0.05195 0.05210 -1.05083 D47 3.02333 0.00003 0.00000 0.04250 0.04199 3.06532 D48 -1.01272 0.00002 0.00000 0.04035 0.04062 -0.97210 D49 1.01802 0.00000 0.00000 0.04680 0.04698 1.06500 D50 -1.20677 0.00032 0.00000 0.04199 0.04144 -1.16534 D51 1.04037 0.00030 0.00000 0.03984 0.04006 1.08043 D52 3.07110 0.00028 0.00000 0.04629 0.04643 3.11753 D53 0.21888 -0.00032 0.00000 -0.10385 -0.10392 0.11496 D54 -1.86226 -0.00020 0.00000 -0.10796 -0.10793 -1.97019 D55 2.39329 -0.00003 0.00000 -0.10210 -0.10231 2.29098 D56 2.32754 -0.00027 0.00000 -0.10786 -0.10795 2.21959 D57 0.24641 -0.00014 0.00000 -0.11197 -0.11196 0.13445 D58 -1.78123 0.00003 0.00000 -0.10611 -0.10634 -1.88757 D59 -1.94436 -0.00031 0.00000 -0.10373 -0.10358 -2.04795 D60 2.25769 -0.00019 0.00000 -0.10784 -0.10759 2.15010 D61 0.23005 -0.00002 0.00000 -0.10198 -0.10198 0.12808 D62 0.10390 0.00001 0.00000 -0.05039 -0.05051 0.05339 D63 1.75692 0.00042 0.00000 0.02922 0.02857 1.78549 D64 -1.84290 0.00006 0.00000 -0.04477 -0.04484 -1.88774 D65 -1.76070 0.00024 0.00000 0.01437 0.01495 -1.74575 D66 -0.10768 0.00065 0.00000 0.09398 0.09403 -0.01365 D67 2.57569 0.00029 0.00000 0.01999 0.02062 2.59630 D68 2.04170 -0.00082 0.00000 -0.07266 -0.07287 1.96883 D69 -2.58847 -0.00041 0.00000 0.00695 0.00621 -2.58226 D70 0.09490 -0.00077 0.00000 -0.06704 -0.06720 0.02770 D71 2.05221 0.00020 0.00000 0.05274 0.05222 2.10443 D72 0.03763 0.00067 0.00000 0.08461 0.08486 0.12249 D73 -2.51861 -0.00023 0.00000 0.00517 0.00510 -2.51351 D74 -1.87681 -0.00048 0.00000 0.03129 0.03135 -1.84546 D75 2.29699 -0.00045 0.00000 0.02234 0.02215 2.31914 D76 0.20671 0.00002 0.00000 0.03377 0.03365 0.24035 D77 1.93394 -0.00046 0.00000 -0.07210 -0.07223 1.86172 D78 -2.22380 -0.00040 0.00000 -0.07705 -0.07697 -2.30077 D79 -0.15053 -0.00049 0.00000 -0.07301 -0.07297 -0.22351 D80 -2.13385 0.00043 0.00000 -0.00547 -0.00512 -2.13898 D81 -0.18615 0.00040 0.00000 0.02010 0.01979 -0.16636 D82 2.55544 0.00004 0.00000 -0.04558 -0.04597 2.50947 Item Value Threshold Converged? Maximum Force 0.001846 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.167161 0.001800 NO RMS Displacement 0.041498 0.001200 NO Predicted change in Energy=-5.565119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.234665 1.546382 0.076365 2 6 0 -3.572643 0.886993 -1.091364 3 6 0 -3.504437 3.618377 -1.103476 4 6 0 -3.188614 2.956004 0.070036 5 1 0 -2.792087 0.995405 0.901550 6 1 0 -3.461430 -0.194687 -1.137208 7 1 0 -3.343064 4.692892 -1.162239 8 1 0 -2.698900 3.484271 0.883221 9 6 0 -4.539172 1.495535 -2.086082 10 1 0 -5.545042 1.110936 -1.873010 11 1 0 -4.305987 1.143325 -3.099732 12 6 0 -4.563090 3.050084 -2.026484 13 1 0 -5.541318 3.379245 -1.652063 14 1 0 -4.471538 3.482540 -3.030425 15 6 0 -1.735246 2.926431 -2.355905 16 6 0 0.134498 2.293329 -1.269213 17 6 0 -1.710783 1.542924 -2.318046 18 1 0 -2.082283 3.544784 -3.171972 19 1 0 1.057850 2.275530 -1.874453 20 1 0 0.378775 2.335710 -0.203210 21 1 0 -2.041439 0.856747 -3.084165 22 8 0 -0.639069 1.130431 -1.534488 23 8 0 -0.655823 3.420463 -1.625024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382972 0.000000 3 C 2.399577 2.732263 0.000000 4 C 1.410389 2.403567 1.384057 0.000000 5 H 1.086453 2.143064 3.377507 2.166241 0.000000 6 H 2.134362 1.088348 3.813456 3.385073 2.453746 7 H 3.383255 3.813475 1.088152 2.135213 4.270153 8 H 2.166443 3.377612 2.147985 1.086349 2.490677 9 C 2.525964 1.514584 2.557860 2.933568 3.496909 10 H 3.054098 2.133419 3.323178 3.568257 3.910279 11 H 3.376059 2.153379 3.279238 3.818607 4.280657 12 C 2.906511 2.556247 1.515139 2.508671 3.991433 13 H 3.415772 3.225118 2.122973 2.946179 4.445436 14 H 3.864027 3.362266 2.160294 3.396468 4.946395 15 C 3.173127 3.022317 2.275391 2.828134 3.931512 16 C 3.704021 3.968918 3.876219 3.643597 3.868038 17 C 2.838209 2.324116 2.999980 3.143838 3.440173 18 H 3.984130 3.689710 2.511297 3.475809 4.857647 19 H 4.771063 4.897217 4.817895 4.719803 4.915987 20 H 3.709198 4.301314 4.187487 3.631211 3.615422 21 H 3.447947 2.513316 3.700013 3.958773 4.058155 22 O 3.083015 2.976824 3.819160 3.522413 3.253920 23 O 3.613493 3.900141 2.902721 3.082853 4.102207 6 7 8 9 10 6 H 0.000000 7 H 4.889076 0.000000 8 H 4.265948 2.461629 0.000000 9 C 2.217824 3.536559 4.019755 0.000000 10 H 2.566611 4.264307 4.618447 1.097766 0.000000 11 H 2.520923 4.156985 4.891489 1.098141 1.743890 12 C 3.540199 2.221306 3.482830 1.555875 2.179009 13 H 4.167013 2.607281 3.810254 2.177391 2.279048 14 H 4.257533 2.495702 4.296380 2.201033 2.848952 15 C 3.769127 2.670262 3.425165 3.159473 4.247794 16 C 4.374740 4.226438 3.752261 4.811127 5.832649 17 C 2.734673 3.731290 3.872120 2.838281 3.884097 18 H 4.475037 2.635668 4.102252 3.378592 4.427372 19 H 5.202826 5.071383 4.814457 5.655072 6.704809 20 H 4.692806 4.508672 3.460001 5.332663 6.275341 21 H 2.629169 4.483752 4.803779 2.764578 3.715743 22 O 3.143166 4.487904 3.953325 3.955801 4.917677 23 O 4.602032 3.009071 3.235666 4.358706 5.412936 11 12 13 14 15 11 H 0.000000 12 C 2.203110 0.000000 13 H 2.936176 1.097938 0.000000 14 H 2.346090 1.096950 1.747851 0.000000 15 C 3.215813 2.849651 3.897001 2.872547 0.000000 16 C 4.938746 4.818036 5.791431 5.072638 2.253366 17 C 2.739671 3.239166 4.299838 3.448386 1.384242 18 H 3.273695 2.776918 3.781858 2.394253 1.081092 19 H 5.617290 5.676092 6.694525 5.776442 2.908067 20 H 5.635478 5.315702 6.183497 5.730087 3.074432 21 H 2.282662 3.505445 4.545665 3.578136 2.215336 22 O 3.987034 4.396029 5.394722 4.738994 2.258749 23 O 4.547946 3.945262 4.885744 4.066779 1.394062 16 17 18 19 20 16 C 0.000000 17 C 2.251271 0.000000 18 H 3.178168 2.207861 0.000000 19 H 1.104179 2.898071 3.626983 0.000000 20 H 1.094454 3.076896 4.041314 1.804943 0.000000 21 H 3.176873 1.080329 2.689781 3.616897 4.042854 22 O 1.421657 1.390210 3.254739 2.075178 2.064219 23 O 1.421843 2.262382 2.107912 2.075996 2.066068 21 22 23 21 H 0.000000 22 O 2.107853 0.000000 23 O 3.259089 2.291881 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 -0.841669 -0.757038 1.444593 2 6 0 -1.148324 -1.372395 0.244630 3 6 0 -1.053481 1.356914 0.329106 4 6 0 -0.781874 0.651400 1.488457 5 1 0 -0.431126 -1.340660 2.263874 6 1 0 -1.046112 -2.453001 0.164979 7 1 0 -0.879971 2.431018 0.312672 8 1 0 -0.313450 1.146232 2.334551 9 6 0 -2.076528 -0.719821 -0.758640 10 1 0 -3.092373 -1.100683 -0.591027 11 1 0 -1.814330 -1.039598 -1.775945 12 6 0 -2.087385 0.831943 -0.646134 13 1 0 -3.073912 1.158561 -0.291802 14 1 0 -1.959500 1.297513 -1.631115 15 6 0 0.748254 0.689326 -0.889697 16 6 0 2.575978 -0.000626 0.233270 17 6 0 0.758173 -0.694849 -0.898923 18 1 0 0.433555 1.338944 -1.694508 19 1 0 3.518066 -0.007591 -0.342607 20 1 0 2.786312 0.002608 1.307318 21 1 0 0.445688 -1.350807 -1.698413 22 8 0 1.800167 -1.145397 -0.096465 23 8 0 1.808368 1.146439 -0.108279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9506270 0.9990466 0.9281849 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 649.0958221106 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999695 0.023326 -0.002234 -0.007764 Ang= 2.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508255748 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.000218456 -0.000412158 -0.000262854 2 6 0.000126578 0.000280922 0.000176284 3 6 -0.000223710 -0.000018541 0.000183117 4 6 0.000111310 0.000257669 -0.000079443 5 1 0.000049787 -0.000004956 -0.000018247 6 1 0.000043688 0.000028362 -0.000006943 7 1 -0.000080717 0.000000862 -0.000029638 8 1 -0.000010478 0.000010782 -0.000011296 9 6 0.000216495 -0.000272870 -0.000028529 10 1 0.000034162 -0.000008241 0.000156180 11 1 -0.000181792 -0.000114228 0.000017025 12 6 -0.000096548 0.000117977 0.000278423 13 1 -0.000009974 0.000174897 -0.000240218 14 1 0.000186738 -0.000025724 0.000028726 15 6 0.000296448 -0.000632194 -0.000136614 16 6 -0.000151715 0.000558074 -0.000500443 17 6 0.000581095 0.000668445 0.000182456 18 1 0.000030234 -0.000035140 -0.000018620 19 1 0.000036597 0.000083512 -0.000006790 20 1 0.000038408 -0.000040935 -0.000016397 21 1 0.000055965 0.000196296 -0.000127756 22 8 -0.000826934 -0.000359710 0.000145171 23 8 -0.000007183 -0.000453101 0.000316406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826934 RMS 0.000244820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607445 RMS 0.000113097 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 0.00054 0.00326 0.00364 0.00480 Eigenvalues --- 0.01337 0.01436 0.01495 0.01596 0.02278 Eigenvalues --- 0.02373 0.02510 0.02796 0.03171 0.03500 Eigenvalues --- 0.03569 0.03983 0.04262 0.04617 0.05128 Eigenvalues --- 0.05131 0.05426 0.07102 0.07150 0.07366 Eigenvalues --- 0.07442 0.07833 0.08406 0.09130 0.09412 Eigenvalues --- 0.09511 0.10041 0.10480 0.10869 0.11675 Eigenvalues --- 0.11714 0.12593 0.14472 0.18483 0.18935 Eigenvalues --- 0.23209 0.25297 0.25694 0.25867 0.28462 Eigenvalues --- 0.29351 0.29741 0.30243 0.31290 0.31681 Eigenvalues --- 0.31900 0.32546 0.33699 0.35082 0.35084 Eigenvalues --- 0.35790 0.35867 0.37308 0.38574 0.38911 Eigenvalues --- 0.41350 0.41483 0.43665 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D73 1 0.56816 0.55591 -0.17354 0.17353 -0.15644 D82 R17 D31 D2 D35 1 0.15236 -0.12419 -0.11866 0.11702 0.11599 RFO step: Lambda0=1.674716920D-06 Lambda=-2.57767498D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04652597 RMS(Int)= 0.00129388 Iteration 2 RMS(Cart)= 0.00169893 RMS(Int)= 0.00033905 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00033905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61344 -0.00034 0.00000 -0.00108 -0.00101 2.61243 R2 2.66525 0.00023 0.00000 0.00101 0.00112 2.66637 R3 2.05310 0.00001 0.00000 -0.00018 -0.00018 2.05292 R4 2.05668 -0.00002 0.00000 -0.00028 -0.00028 2.05640 R5 2.86215 -0.00020 0.00000 -0.00165 -0.00167 2.86048 R6 4.39194 0.00003 0.00000 -0.03970 -0.03974 4.35220 R7 2.61549 -0.00010 0.00000 -0.00104 -0.00101 2.61448 R8 2.05631 -0.00001 0.00000 0.00022 0.00022 2.05653 R9 2.86320 -0.00016 0.00000 -0.00147 -0.00143 2.86177 R10 4.29987 0.00016 0.00000 0.02442 0.02437 4.32424 R11 2.05290 -0.00001 0.00000 -0.00016 -0.00016 2.05274 R12 2.07448 0.00000 0.00000 0.00028 0.00028 2.07476 R13 2.07519 -0.00002 0.00000 -0.00131 -0.00131 2.07388 R14 2.94018 0.00018 0.00000 0.00308 0.00311 2.94329 R15 2.07480 -0.00002 0.00000 -0.00045 -0.00045 2.07435 R16 2.07293 -0.00002 0.00000 0.00095 0.00095 2.07388 R17 2.61584 -0.00061 0.00000 -0.00201 -0.00230 2.61353 R18 2.04297 -0.00002 0.00000 0.00005 0.00005 2.04302 R19 2.63439 -0.00021 0.00000 -0.00048 -0.00059 2.63380 R20 2.08660 0.00003 0.00000 0.00124 0.00124 2.08784 R21 2.06822 -0.00001 0.00000 -0.00134 -0.00134 2.06687 R22 2.68654 0.00022 0.00000 0.00238 0.00255 2.68909 R23 2.68689 -0.00054 0.00000 -0.00679 -0.00671 2.68018 R24 2.04153 -0.00005 0.00000 0.00099 0.00099 2.04251 R25 2.62712 -0.00050 0.00000 0.00146 0.00147 2.62859 A1 2.07228 -0.00001 0.00000 -0.00253 -0.00282 2.06945 A2 2.09332 -0.00001 0.00000 0.00280 0.00294 2.09626 A3 2.09089 0.00001 0.00000 -0.00056 -0.00041 2.09048 A4 2.07655 0.00000 0.00000 0.00042 0.00043 2.07698 A5 2.11639 0.00007 0.00000 -0.00927 -0.00993 2.10646 A6 1.68637 -0.00003 0.00000 0.00921 0.00943 1.69580 A7 2.02291 -0.00007 0.00000 0.00057 0.00097 2.02388 A8 1.74813 0.00001 0.00000 -0.01048 -0.01035 1.73778 A9 1.62200 0.00004 0.00000 0.02198 0.02172 1.64372 A10 2.07661 0.00002 0.00000 -0.00004 0.00000 2.07661 A11 2.09031 0.00005 0.00000 0.01365 0.01305 2.10336 A12 1.71503 -0.00010 0.00000 -0.01289 -0.01265 1.70238 A13 2.02762 -0.00005 0.00000 -0.00496 -0.00460 2.02301 A14 1.72668 0.00003 0.00000 0.00926 0.00937 1.73605 A15 1.66484 0.00004 0.00000 -0.01554 -0.01578 1.64905 A16 2.06538 -0.00006 0.00000 0.00239 0.00205 2.06743 A17 2.09136 0.00004 0.00000 -0.00024 -0.00007 2.09130 A18 2.09997 0.00001 0.00000 -0.00299 -0.00283 2.09714 A19 1.89282 -0.00004 0.00000 -0.00802 -0.00753 1.88529 A20 1.91969 -0.00003 0.00000 0.00271 0.00325 1.92293 A21 1.96720 0.00001 0.00000 0.00339 0.00173 1.96892 A22 1.83523 -0.00002 0.00000 0.00231 0.00206 1.83729 A23 1.90554 0.00004 0.00000 -0.00038 0.00016 1.90570 A24 1.93808 0.00003 0.00000 -0.00036 0.00009 1.93817 A25 1.96855 -0.00007 0.00000 0.00186 0.00024 1.96879 A26 1.87794 0.00001 0.00000 0.00706 0.00751 1.88545 A27 1.92981 -0.00002 0.00000 -0.00820 -0.00768 1.92214 A28 1.90319 0.00012 0.00000 0.00407 0.00456 1.90774 A29 1.93645 0.00001 0.00000 -0.00042 0.00000 1.93645 A30 1.84240 -0.00005 0.00000 -0.00430 -0.00453 1.83787 A31 1.87824 0.00005 0.00000 -0.00534 -0.00593 1.87231 A32 1.56276 0.00003 0.00000 -0.01033 -0.01015 1.55261 A33 1.77798 -0.00012 0.00000 0.00812 0.00871 1.78669 A34 2.21178 -0.00004 0.00000 0.00234 0.00233 2.21411 A35 1.90305 0.00004 0.00000 -0.00324 -0.00350 1.89954 A36 2.02819 0.00001 0.00000 0.00636 0.00654 2.03473 A37 1.92609 -0.00003 0.00000 0.00209 0.00208 1.92817 A38 1.91724 0.00012 0.00000 0.00143 0.00170 1.91894 A39 1.91816 -0.00002 0.00000 0.00029 0.00051 1.91867 A40 1.91226 -0.00008 0.00000 -0.00244 -0.00231 1.90995 A41 1.91464 -0.00002 0.00000 0.00046 0.00064 1.91528 A42 1.87475 0.00002 0.00000 -0.00195 -0.00277 1.87198 A43 1.85705 0.00006 0.00000 0.00890 0.00834 1.86538 A44 1.52062 0.00010 0.00000 0.02396 0.02436 1.54497 A45 1.80940 -0.00026 0.00000 -0.02574 -0.02529 1.78411 A46 2.22687 -0.00014 0.00000 -0.01128 -0.01154 2.21533 A47 1.90244 0.00020 0.00000 0.00154 0.00140 1.90384 A48 2.03441 -0.00004 0.00000 0.00393 0.00424 2.03866 A49 1.85661 -0.00024 0.00000 -0.01102 -0.01204 1.84456 A50 1.85528 -0.00007 0.00000 -0.00567 -0.00707 1.84820 D1 2.97847 0.00000 0.00000 0.00694 0.00700 2.98547 D2 -0.56484 -0.00003 0.00000 -0.01648 -0.01621 -0.58104 D3 1.13709 0.00001 0.00000 0.01355 0.01333 1.15042 D4 0.08348 0.00003 0.00000 0.00836 0.00839 0.09187 D5 2.82336 0.00000 0.00000 -0.01507 -0.01482 2.80854 D6 -1.75790 0.00004 0.00000 0.01497 0.01472 -1.74318 D7 0.01669 0.00000 0.00000 -0.01841 -0.01842 -0.00173 D8 -2.88064 0.00002 0.00000 -0.01419 -0.01422 -2.89486 D9 2.91203 -0.00003 0.00000 -0.01933 -0.01932 2.89271 D10 0.01470 -0.00001 0.00000 -0.01512 -0.01512 -0.00042 D11 -1.64838 0.00003 0.00000 0.08642 0.08644 -1.56194 D12 2.63655 0.00008 0.00000 0.08665 0.08643 2.72298 D13 0.46353 0.00006 0.00000 0.08259 0.08257 0.54609 D14 1.10314 0.00001 0.00000 0.06373 0.06388 1.16702 D15 -0.89511 0.00007 0.00000 0.06396 0.06387 -0.83125 D16 -3.06814 0.00005 0.00000 0.05990 0.06001 -3.00813 D17 2.89704 0.00003 0.00000 0.06325 0.06353 2.96057 D18 0.89879 0.00009 0.00000 0.06349 0.06352 0.96231 D19 -1.27424 0.00007 0.00000 0.05942 0.05966 -1.21457 D20 -1.04085 -0.00005 0.00000 0.03991 0.04001 -1.00083 D21 3.00036 0.00006 0.00000 0.04226 0.04213 3.04250 D22 0.96438 0.00009 0.00000 0.03398 0.03383 0.99821 D23 3.12903 -0.00004 0.00000 0.03945 0.03950 -3.11466 D24 0.88705 0.00007 0.00000 0.04180 0.04162 0.92867 D25 -1.14893 0.00010 0.00000 0.03352 0.03332 -1.11561 D26 1.08743 0.00003 0.00000 0.03543 0.03522 1.12265 D27 -1.15455 0.00013 0.00000 0.03778 0.03734 -1.11721 D28 3.09266 0.00016 0.00000 0.02950 0.02904 3.12169 D29 -2.99802 0.00004 0.00000 0.00842 0.00836 -2.98966 D30 -0.10194 0.00002 0.00000 0.00458 0.00455 -0.09739 D31 0.59996 0.00002 0.00000 -0.01123 -0.01154 0.58842 D32 -2.78714 0.00000 0.00000 -0.01507 -0.01535 -2.80250 D33 -1.16442 0.00002 0.00000 0.01145 0.01168 -1.15273 D34 1.73166 0.00000 0.00000 0.00761 0.00787 1.73954 D35 -0.64087 0.00002 0.00000 0.07877 0.07878 -0.56209 D36 1.45882 0.00013 0.00000 0.08973 0.08973 1.54855 D37 -2.82051 0.00008 0.00000 0.08428 0.08450 -2.73601 D38 2.94474 -0.00002 0.00000 0.05859 0.05848 3.00322 D39 -1.23876 0.00009 0.00000 0.06955 0.06942 -1.16933 D40 0.76510 0.00004 0.00000 0.06409 0.06419 0.82929 D41 1.15201 -0.00006 0.00000 0.05728 0.05702 1.20902 D42 -3.03149 0.00005 0.00000 0.06824 0.06796 -2.96353 D43 -1.02764 -0.00001 0.00000 0.06279 0.06273 -0.96490 D44 0.94949 0.00005 0.00000 0.04300 0.04290 0.99239 D45 -3.08793 0.00003 0.00000 0.04008 0.04003 -3.04790 D46 -1.05083 0.00004 0.00000 0.04500 0.04519 -1.00564 D47 3.06532 0.00005 0.00000 0.04190 0.04187 3.10719 D48 -0.97210 0.00003 0.00000 0.03899 0.03901 -0.93309 D49 1.06500 0.00004 0.00000 0.04391 0.04417 1.10917 D50 -1.16534 0.00001 0.00000 0.03503 0.03525 -1.13009 D51 1.08043 -0.00001 0.00000 0.03211 0.03238 1.11281 D52 3.11753 0.00000 0.00000 0.03703 0.03754 -3.12811 D53 0.11496 -0.00003 0.00000 -0.10547 -0.10546 0.00949 D54 -1.97019 -0.00009 0.00000 -0.11828 -0.11820 -2.08839 D55 2.29098 -0.00011 0.00000 -0.11524 -0.11541 2.17557 D56 2.21959 -0.00005 0.00000 -0.11367 -0.11375 2.10584 D57 0.13445 -0.00010 0.00000 -0.12648 -0.12649 0.00796 D58 -1.88757 -0.00012 0.00000 -0.12343 -0.12370 -2.01127 D59 -2.04795 -0.00003 0.00000 -0.11129 -0.11111 -2.15905 D60 2.15010 -0.00008 0.00000 -0.12410 -0.12385 2.02625 D61 0.12808 -0.00010 0.00000 -0.12106 -0.12105 0.00702 D62 0.05339 -0.00003 0.00000 -0.04840 -0.04846 0.00493 D63 1.78549 0.00008 0.00000 -0.01391 -0.01422 1.77127 D64 -1.88774 0.00015 0.00000 -0.02382 -0.02403 -1.91177 D65 -1.74575 -0.00009 0.00000 -0.03120 -0.03102 -1.77678 D66 -0.01365 0.00002 0.00000 0.00329 0.00321 -0.01044 D67 2.59630 0.00009 0.00000 -0.00662 -0.00659 2.58971 D68 1.96883 -0.00013 0.00000 -0.04308 -0.04287 1.92596 D69 -2.58226 -0.00002 0.00000 -0.00860 -0.00863 -2.59089 D70 0.02770 0.00005 0.00000 -0.01850 -0.01844 0.00926 D71 2.10443 0.00008 0.00000 0.05773 0.05716 2.16159 D72 0.12249 0.00007 0.00000 0.06116 0.06110 0.18360 D73 -2.51351 0.00006 0.00000 0.05173 0.05174 -2.46177 D74 -1.84546 0.00008 0.00000 0.06890 0.06900 -1.77646 D75 2.31914 0.00009 0.00000 0.06696 0.06682 2.38597 D76 0.24035 0.00013 0.00000 0.06891 0.06893 0.30929 D77 1.86172 0.00003 0.00000 -0.07976 -0.07996 1.78176 D78 -2.30077 -0.00003 0.00000 -0.07668 -0.07663 -2.37740 D79 -0.22351 -0.00012 0.00000 -0.08049 -0.08065 -0.30416 D80 -2.13898 -0.00012 0.00000 -0.02958 -0.02904 -2.16801 D81 -0.16636 -0.00009 0.00000 -0.03114 -0.03101 -0.19737 D82 2.50947 -0.00008 0.00000 -0.04496 -0.04503 2.46444 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.215221 0.001800 NO RMS Displacement 0.046516 0.001200 NO Predicted change in Energy=-1.673277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.224608 1.552141 0.075821 2 6 0 -3.547707 0.892055 -1.095091 3 6 0 -3.537326 3.623373 -1.097840 4 6 0 -3.219983 2.963116 0.075825 5 1 0 -2.762222 1.011124 0.896598 6 1 0 -3.412152 -0.186397 -1.147452 7 1 0 -3.398762 4.701504 -1.150361 8 1 0 -2.754658 3.501807 0.896347 9 6 0 -4.551767 1.481418 -2.062462 10 1 0 -5.549019 1.120162 -1.778910 11 1 0 -4.378922 1.089553 -3.072890 12 6 0 -4.551357 3.038935 -2.058846 13 1 0 -5.545215 3.401426 -1.765953 14 1 0 -4.385291 3.433644 -3.069305 15 6 0 -1.723778 2.950754 -2.320499 16 6 0 0.142188 2.264982 -1.279019 17 6 0 -1.718073 1.567744 -2.319875 18 1 0 -2.049800 3.597561 -3.123103 19 1 0 1.028901 2.263020 -1.938107 20 1 0 0.446363 2.265896 -0.228424 21 1 0 -2.046708 0.916617 -3.117541 22 8 0 -0.658518 1.117725 -1.539055 23 8 0 -0.657091 3.405491 -1.547245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382440 0.000000 3 C 2.401098 2.731339 0.000000 4 C 1.410983 2.401612 1.383522 0.000000 5 H 1.086359 2.144292 3.376746 2.166446 0.000000 6 H 2.134030 1.088198 3.812148 3.384194 2.456544 7 H 3.384130 3.812760 1.088267 2.134827 4.267801 8 H 2.166867 3.377211 2.145723 1.086265 2.490694 9 C 2.517659 1.513702 2.558819 2.922558 3.489941 10 H 3.004916 2.127179 3.282808 3.501561 3.864773 11 H 3.385382 2.154440 3.321046 3.842887 4.286806 12 C 2.920210 2.558365 1.514384 2.516968 4.005955 13 H 3.492449 3.276742 2.127734 2.998494 4.532965 14 H 3.844353 3.325468 2.154464 3.386913 4.922534 15 C 3.154514 3.011077 2.288289 2.825093 3.897467 16 C 3.698519 3.941330 3.926433 3.691502 3.839410 17 C 2.830062 2.303087 3.004773 3.153122 3.427211 18 H 3.974548 3.698151 2.512984 3.464821 4.832722 19 H 4.759579 4.851346 4.838083 4.753848 4.896469 20 H 3.752071 4.311744 4.297488 3.744433 3.624244 21 H 3.462499 2.518711 3.691566 3.970179 4.078506 22 O 3.062900 2.931798 3.841937 3.546041 3.220146 23 O 3.558285 3.857131 2.923216 3.065692 4.017081 6 7 8 9 10 6 H 0.000000 7 H 4.887920 0.000000 8 H 4.267582 2.458283 0.000000 9 C 2.217560 3.539816 4.008256 0.000000 10 H 2.583028 4.224297 4.542872 1.097916 0.000000 11 H 2.503997 4.207495 4.920573 1.097450 1.744835 12 C 3.539943 2.217646 3.489347 1.557521 2.180684 13 H 4.219594 2.583876 3.858125 2.182037 2.281304 14 H 4.212507 2.502609 4.288357 2.202869 2.893368 15 C 3.750782 2.690710 3.422641 3.197350 4.275144 16 C 4.319711 4.300177 3.828011 4.822962 5.826692 17 C 2.705826 3.743385 3.893481 2.846671 3.894756 18 H 4.480797 2.632508 4.081907 3.444250 4.493206 19 H 5.133005 5.115755 4.887130 5.636508 6.678361 20 H 4.663313 4.644043 3.610972 5.381486 6.297723 21 H 2.638623 4.474731 4.826562 2.776240 3.754936 22 O 3.071903 4.528078 4.001103 3.945075 4.896380 23 O 4.544431 3.058419 3.221832 4.374472 5.404383 11 12 13 14 15 11 H 0.000000 12 C 2.204112 0.000000 13 H 2.900531 1.097697 0.000000 14 H 2.344102 1.097451 1.745047 0.000000 15 C 3.328656 2.841028 3.887674 2.806696 0.000000 16 C 5.004003 4.820425 5.820237 5.006891 2.244281 17 C 2.806389 3.203130 4.279747 3.340252 1.383022 18 H 3.423075 2.775337 3.754764 2.341854 1.081120 19 H 5.648833 5.635238 6.674175 5.653623 2.862944 20 H 5.723473 5.378219 6.289072 5.725305 3.091169 21 H 2.339043 3.449397 4.498957 3.436091 2.208455 22 O 4.024283 4.372120 5.398757 4.646932 2.259520 23 O 4.641464 3.944795 4.893016 4.027026 1.393747 16 17 18 19 20 16 C 0.000000 17 C 2.242787 0.000000 18 H 3.159307 2.208026 0.000000 19 H 1.104835 2.859200 3.558598 0.000000 20 H 1.093743 3.089719 4.047632 1.806205 0.000000 21 H 3.160620 1.080851 2.680952 3.558545 4.047586 22 O 1.423006 1.390990 3.254913 2.078058 2.063204 23 O 1.418292 2.258308 2.111838 2.073785 2.062904 21 22 23 21 H 0.000000 22 O 2.111667 0.000000 23 O 3.254437 2.287780 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 -0.816558 -0.715080 1.461435 2 6 0 -1.108893 -1.366991 0.277925 3 6 0 -1.092013 1.364255 0.292777 4 6 0 -0.808614 0.695851 1.470510 5 1 0 -0.378189 -1.262402 2.291162 6 1 0 -0.974490 -2.445432 0.222474 7 1 0 -0.949520 2.442341 0.250919 8 1 0 -0.364758 1.228207 2.306907 9 6 0 -2.084586 -0.769036 -0.712916 10 1 0 -3.090105 -1.129543 -0.459170 11 1 0 -1.884949 -1.154992 -1.720676 12 6 0 -2.080611 0.788421 -0.699417 13 1 0 -3.081290 1.151578 -0.431653 14 1 0 -1.885896 1.189039 -1.702408 15 6 0 0.752878 0.694738 -0.883825 16 6 0 2.587884 -0.002266 0.204170 17 6 0 0.755309 -0.688259 -0.891811 18 1 0 0.450570 1.347388 -1.690967 19 1 0 3.492377 -0.002335 -0.430302 20 1 0 2.863059 -0.008711 1.262711 21 1 0 0.447198 -1.333538 -1.702318 22 8 0 1.791933 -1.145842 -0.085038 23 8 0 1.798969 1.141918 -0.078683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9561577 1.0003477 0.9283260 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 649.4755075080 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.011898 -0.000257 -0.003451 Ang= 1.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508369357 A.U. after 12 cycles NFock= 12 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 0.000148372 0.000590703 0.000461419 2 6 0.000161373 -0.000255393 -0.000420497 3 6 -0.000016828 0.000057224 0.000024762 4 6 0.000012621 -0.000396163 -0.000011757 5 1 -0.000039389 0.000013594 0.000012220 6 1 -0.000007413 -0.000042398 0.000043840 7 1 0.000044828 0.000012548 0.000053408 8 1 0.000025709 -0.000019159 0.000008999 9 6 -0.000375775 0.000245408 0.000011141 10 1 -0.000007191 0.000053603 -0.000000922 11 1 0.000041328 0.000086141 -0.000059992 12 6 0.000257184 -0.000175541 -0.000364770 13 1 -0.000054256 -0.000140742 0.000111724 14 1 -0.000026699 -0.000017741 -0.000054042 15 6 0.000258675 0.000954475 -0.000166402 16 6 0.000402633 -0.001368925 0.000439757 17 6 -0.001285522 -0.001053377 -0.000373083 18 1 -0.000079014 0.000082301 0.000061099 19 1 -0.000049003 -0.000213030 -0.000045857 20 1 0.000022291 0.000133622 0.000018056 21 1 -0.000059328 -0.000252131 0.000086425 22 8 0.001264283 0.000807964 0.000051046 23 8 -0.000638880 0.000897016 0.000113428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368925 RMS 0.000404456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147077 RMS 0.000176920 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 5 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03837 0.00071 0.00136 0.00329 0.00510 Eigenvalues --- 0.01337 0.01437 0.01495 0.01596 0.02276 Eigenvalues --- 0.02384 0.02510 0.02796 0.03172 0.03505 Eigenvalues --- 0.03576 0.03984 0.04261 0.04622 0.05119 Eigenvalues --- 0.05131 0.05405 0.07093 0.07104 0.07366 Eigenvalues --- 0.07416 0.07828 0.08406 0.09124 0.09412 Eigenvalues --- 0.09519 0.09993 0.10478 0.10870 0.11675 Eigenvalues --- 0.11713 0.12574 0.14480 0.18505 0.18906 Eigenvalues --- 0.23072 0.25301 0.25716 0.25726 0.28477 Eigenvalues --- 0.29118 0.29735 0.30244 0.31291 0.31682 Eigenvalues --- 0.31824 0.32546 0.33699 0.35081 0.35083 Eigenvalues --- 0.35790 0.35866 0.37224 0.38573 0.38897 Eigenvalues --- 0.41360 0.41439 0.43665 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D73 1 0.56618 0.55917 0.17385 -0.17217 -0.14862 D82 R17 D2 D31 D13 1 0.14726 -0.12329 0.11876 -0.11752 -0.11407 RFO step: Lambda0=2.678163952D-06 Lambda=-3.48051399D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00268009 RMS(Int)= 0.00000929 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61243 0.00049 0.00000 0.00112 0.00112 2.61356 R2 2.66637 -0.00037 0.00000 -0.00070 -0.00070 2.66567 R3 2.05292 -0.00001 0.00000 -0.00008 -0.00008 2.05285 R4 2.05640 0.00004 0.00000 0.00013 0.00013 2.05653 R5 2.86048 0.00029 0.00000 0.00118 0.00118 2.86166 R6 4.35220 -0.00017 0.00000 -0.00772 -0.00772 4.34449 R7 2.61448 0.00008 0.00000 -0.00082 -0.00082 2.61366 R8 2.05653 0.00002 0.00000 -0.00002 -0.00002 2.05651 R9 2.86177 0.00020 0.00000 -0.00012 -0.00013 2.86164 R10 4.32424 -0.00015 0.00000 0.01308 0.01308 4.33732 R11 2.05274 0.00001 0.00000 0.00007 0.00007 2.05281 R12 2.07476 -0.00001 0.00000 -0.00020 -0.00020 2.07457 R13 2.07388 0.00003 0.00000 0.00012 0.00012 2.07400 R14 2.94329 -0.00016 0.00000 -0.00071 -0.00071 2.94258 R15 2.07435 0.00003 0.00000 0.00025 0.00025 2.07459 R16 2.07388 0.00004 0.00000 0.00002 0.00002 2.07390 R17 2.61353 0.00090 0.00000 0.00193 0.00193 2.61546 R18 2.04302 0.00003 0.00000 -0.00023 -0.00023 2.04279 R19 2.63380 0.00023 0.00000 -0.00130 -0.00130 2.63250 R20 2.08784 -0.00001 0.00000 -0.00003 -0.00003 2.08781 R21 2.06687 0.00002 0.00000 0.00002 0.00002 2.06689 R22 2.68909 -0.00060 0.00000 -0.00545 -0.00545 2.68364 R23 2.68018 0.00115 0.00000 0.00613 0.00613 2.68632 R24 2.04251 0.00011 0.00000 0.00013 0.00013 2.04264 R25 2.62859 0.00077 0.00000 0.00412 0.00412 2.63271 A1 2.06945 0.00001 0.00000 -0.00051 -0.00051 2.06894 A2 2.09626 0.00001 0.00000 0.00013 0.00013 2.09639 A3 2.09048 -0.00001 0.00000 0.00041 0.00041 2.09089 A4 2.07698 -0.00002 0.00000 -0.00044 -0.00044 2.07654 A5 2.10646 -0.00009 0.00000 -0.00058 -0.00058 2.10588 A6 1.69580 0.00007 0.00000 0.00243 0.00243 1.69823 A7 2.02388 0.00010 0.00000 0.00002 0.00002 2.02390 A8 1.73778 -0.00002 0.00000 -0.00009 -0.00009 1.73769 A9 1.64372 -0.00004 0.00000 0.00002 0.00002 1.64374 A10 2.07661 -0.00004 0.00000 -0.00029 -0.00029 2.07632 A11 2.10336 -0.00003 0.00000 0.00123 0.00122 2.10458 A12 1.70238 0.00010 0.00000 -0.00263 -0.00263 1.69975 A13 2.02301 0.00007 0.00000 0.00104 0.00104 2.02405 A14 1.73605 -0.00005 0.00000 0.00034 0.00034 1.73640 A15 1.64905 -0.00007 0.00000 -0.00230 -0.00230 1.64675 A16 2.06743 0.00010 0.00000 0.00113 0.00113 2.06857 A17 2.09130 -0.00007 0.00000 -0.00050 -0.00050 2.09080 A18 2.09714 -0.00003 0.00000 -0.00048 -0.00048 2.09667 A19 1.88529 0.00005 0.00000 0.00024 0.00024 1.88553 A20 1.92293 0.00004 0.00000 -0.00019 -0.00019 1.92274 A21 1.96892 -0.00004 0.00000 0.00016 0.00016 1.96908 A22 1.83729 0.00002 0.00000 0.00063 0.00063 1.83792 A23 1.90570 -0.00005 0.00000 0.00017 0.00017 1.90586 A24 1.93817 -0.00002 0.00000 -0.00092 -0.00093 1.93724 A25 1.96879 0.00009 0.00000 0.00031 0.00030 1.96910 A26 1.88545 -0.00002 0.00000 -0.00062 -0.00062 1.88483 A27 1.92214 0.00003 0.00000 0.00114 0.00114 1.92328 A28 1.90774 -0.00017 0.00000 -0.00191 -0.00191 1.90583 A29 1.93645 0.00001 0.00000 0.00062 0.00061 1.93706 A30 1.83787 0.00005 0.00000 0.00040 0.00040 1.83827 A31 1.87231 -0.00011 0.00000 -0.00312 -0.00312 1.86919 A32 1.55261 -0.00005 0.00000 -0.00587 -0.00586 1.54675 A33 1.78669 0.00006 0.00000 -0.00216 -0.00215 1.78454 A34 2.21411 0.00006 0.00000 0.00297 0.00294 2.21705 A35 1.89954 -0.00002 0.00000 0.00179 0.00177 1.90132 A36 2.03473 0.00001 0.00000 0.00147 0.00144 2.03617 A37 1.92817 0.00002 0.00000 0.00057 0.00057 1.92874 A38 1.91894 -0.00019 0.00000 -0.00094 -0.00094 1.91800 A39 1.91867 0.00014 0.00000 -0.00006 -0.00006 1.91861 A40 1.90995 0.00014 0.00000 0.00408 0.00408 1.91403 A41 1.91528 -0.00005 0.00000 -0.00301 -0.00300 1.91228 A42 1.87198 -0.00007 0.00000 -0.00066 -0.00067 1.87132 A43 1.86538 -0.00005 0.00000 0.00251 0.00250 1.86788 A44 1.54497 -0.00008 0.00000 -0.00061 -0.00062 1.54436 A45 1.78411 0.00031 0.00000 0.00257 0.00257 1.78668 A46 2.21533 0.00022 0.00000 0.00335 0.00335 2.21868 A47 1.90384 -0.00035 0.00000 -0.00309 -0.00310 1.90073 A48 2.03866 0.00007 0.00000 -0.00248 -0.00248 2.03618 A49 1.84456 0.00045 0.00000 0.00311 0.00310 1.84766 A50 1.84820 0.00001 0.00000 -0.00154 -0.00155 1.84665 D1 2.98547 0.00002 0.00000 0.00192 0.00192 2.98739 D2 -0.58104 0.00003 0.00000 -0.00074 -0.00073 -0.58178 D3 1.15042 0.00000 0.00000 0.00067 0.00067 1.15109 D4 0.09187 -0.00001 0.00000 0.00174 0.00174 0.09362 D5 2.80854 0.00000 0.00000 -0.00091 -0.00091 2.80763 D6 -1.74318 -0.00002 0.00000 0.00049 0.00049 -1.74269 D7 -0.00173 0.00000 0.00000 0.00190 0.00190 0.00017 D8 -2.89486 -0.00003 0.00000 0.00127 0.00126 -2.89360 D9 2.89271 0.00003 0.00000 0.00203 0.00203 2.89474 D10 -0.00042 0.00000 0.00000 0.00140 0.00140 0.00098 D11 -1.56194 0.00003 0.00000 0.00165 0.00165 -1.56030 D12 2.72298 -0.00005 0.00000 0.00087 0.00087 2.72385 D13 0.54609 -0.00002 0.00000 0.00212 0.00212 0.54821 D14 1.16702 0.00001 0.00000 -0.00103 -0.00103 1.16599 D15 -0.83125 -0.00006 0.00000 -0.00180 -0.00180 -0.83305 D16 -3.00813 -0.00004 0.00000 -0.00056 -0.00056 -3.00869 D17 2.96057 -0.00001 0.00000 -0.00111 -0.00111 2.95946 D18 0.96231 -0.00008 0.00000 -0.00189 -0.00189 0.96042 D19 -1.21457 -0.00006 0.00000 -0.00064 -0.00064 -1.21522 D20 -1.00083 0.00013 0.00000 0.00358 0.00359 -0.99725 D21 3.04250 -0.00006 0.00000 -0.00028 -0.00028 3.04222 D22 0.99821 -0.00014 0.00000 0.00220 0.00220 1.00041 D23 -3.11466 0.00014 0.00000 0.00340 0.00340 -3.11125 D24 0.92867 -0.00006 0.00000 -0.00046 -0.00046 0.92822 D25 -1.11561 -0.00014 0.00000 0.00202 0.00202 -1.11359 D26 1.12265 0.00005 0.00000 0.00339 0.00340 1.12604 D27 -1.11721 -0.00015 0.00000 -0.00047 -0.00047 -1.11767 D28 3.12169 -0.00022 0.00000 0.00201 0.00201 3.12370 D29 -2.98966 -0.00003 0.00000 0.00130 0.00130 -2.98836 D30 -0.09739 -0.00001 0.00000 0.00193 0.00193 -0.09546 D31 0.58842 -0.00006 0.00000 -0.00406 -0.00406 0.58436 D32 -2.80250 -0.00004 0.00000 -0.00343 -0.00343 -2.80592 D33 -1.15273 -0.00004 0.00000 0.00001 0.00001 -1.15272 D34 1.73954 -0.00001 0.00000 0.00065 0.00065 1.74018 D35 -0.56209 0.00008 0.00000 0.00532 0.00533 -0.55676 D36 1.54855 -0.00008 0.00000 0.00269 0.00269 1.55124 D37 -2.73601 -0.00001 0.00000 0.00342 0.00342 -2.73259 D38 3.00322 0.00008 0.00000 0.00045 0.00044 3.00366 D39 -1.16933 -0.00008 0.00000 -0.00219 -0.00219 -1.17152 D40 0.82929 -0.00001 0.00000 -0.00146 -0.00146 0.82783 D41 1.20902 0.00016 0.00000 0.00105 0.00105 1.21007 D42 -2.96353 -0.00001 0.00000 -0.00158 -0.00159 -2.96511 D43 -0.96490 0.00006 0.00000 -0.00085 -0.00085 -0.96576 D44 0.99239 0.00000 0.00000 0.00323 0.00323 0.99561 D45 -3.04790 0.00002 0.00000 0.00346 0.00347 -3.04443 D46 -1.00564 0.00003 0.00000 0.00338 0.00338 -1.00225 D47 3.10719 -0.00003 0.00000 0.00230 0.00229 3.10948 D48 -0.93309 -0.00001 0.00000 0.00252 0.00253 -0.93057 D49 1.10917 0.00000 0.00000 0.00245 0.00245 1.11161 D50 -1.13009 0.00002 0.00000 0.00290 0.00289 -1.12720 D51 1.11281 0.00004 0.00000 0.00313 0.00313 1.11594 D52 -3.12811 0.00005 0.00000 0.00305 0.00305 -3.12506 D53 0.00949 -0.00007 0.00000 -0.00415 -0.00415 0.00534 D54 -2.08839 0.00001 0.00000 -0.00224 -0.00224 -2.09063 D55 2.17557 0.00004 0.00000 -0.00194 -0.00194 2.17362 D56 2.10584 -0.00006 0.00000 -0.00363 -0.00363 2.10221 D57 0.00796 0.00002 0.00000 -0.00172 -0.00172 0.00624 D58 -2.01127 0.00004 0.00000 -0.00142 -0.00142 -2.01269 D59 -2.15905 -0.00008 0.00000 -0.00330 -0.00330 -2.16235 D60 2.02625 0.00000 0.00000 -0.00139 -0.00139 2.02486 D61 0.00702 0.00003 0.00000 -0.00109 -0.00109 0.00593 D62 0.00493 -0.00002 0.00000 -0.00384 -0.00384 0.00109 D63 1.77127 -0.00007 0.00000 -0.00105 -0.00104 1.77022 D64 -1.91177 -0.00020 0.00000 -0.00660 -0.00660 -1.91837 D65 -1.77678 0.00010 0.00000 0.00520 0.00521 -1.77157 D66 -0.01044 0.00005 0.00000 0.00799 0.00800 -0.00243 D67 2.58971 -0.00007 0.00000 0.00244 0.00245 2.59216 D68 1.92596 -0.00001 0.00000 -0.00699 -0.00700 1.91896 D69 -2.59089 -0.00006 0.00000 -0.00420 -0.00420 -2.59509 D70 0.00926 -0.00018 0.00000 -0.00976 -0.00975 -0.00050 D71 2.16159 -0.00005 0.00000 0.00417 0.00417 2.16576 D72 0.18360 0.00005 0.00000 0.00799 0.00800 0.19160 D73 -2.46177 -0.00007 0.00000 -0.00332 -0.00331 -2.46508 D74 -1.77646 -0.00009 0.00000 -0.00032 -0.00032 -1.77678 D75 2.38597 -0.00009 0.00000 -0.00305 -0.00305 2.38292 D76 0.30929 -0.00007 0.00000 -0.00132 -0.00132 0.30797 D77 1.78176 -0.00020 0.00000 -0.00555 -0.00555 1.77621 D78 -2.37740 -0.00011 0.00000 -0.00683 -0.00683 -2.38422 D79 -0.30416 0.00000 0.00000 -0.00399 -0.00398 -0.30814 D80 -2.16801 0.00014 0.00000 0.00348 0.00348 -2.16453 D81 -0.19737 0.00009 0.00000 0.00631 0.00631 -0.19106 D82 2.46444 0.00006 0.00000 0.00347 0.00349 2.46793 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.009389 0.001800 NO RMS Displacement 0.002683 0.001200 NO Predicted change in Energy=-1.608221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.223898 1.554130 0.076407 2 6 0 -3.545160 0.893382 -1.095339 3 6 0 -3.541734 3.625182 -1.096439 4 6 0 -3.221988 2.964742 0.075959 5 1 0 -2.761264 1.013903 0.897512 6 1 0 -3.409178 -0.185132 -1.146736 7 1 0 -3.403731 4.703403 -1.148402 8 1 0 -2.757071 3.504135 0.896298 9 6 0 -4.550846 1.481584 -2.062705 10 1 0 -5.547551 1.119511 -1.778670 11 1 0 -4.377507 1.090043 -3.073243 12 6 0 -4.551827 3.038729 -2.060255 13 1 0 -5.547216 3.398612 -1.768864 14 1 0 -4.384970 3.433463 -3.070586 15 6 0 -1.721088 2.951272 -2.320806 16 6 0 0.143926 2.260280 -1.279466 17 6 0 -1.720253 1.567229 -2.320518 18 1 0 -2.049845 3.601881 -3.119042 19 1 0 1.029055 2.260403 -1.940658 20 1 0 0.450010 2.261526 -0.229414 21 1 0 -2.049732 0.914532 -3.116642 22 8 0 -0.655788 1.116668 -1.542805 23 8 0 -0.657851 3.404172 -1.542971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383035 0.000000 3 C 2.401216 2.731802 0.000000 4 C 1.410612 2.401439 1.383089 0.000000 5 H 1.086319 2.144872 3.376943 2.166330 0.000000 6 H 2.134347 1.088267 3.812950 3.384040 2.456914 7 H 3.383846 3.813014 1.088259 2.134253 4.267427 8 H 2.166256 3.376941 2.145075 1.086300 2.490236 9 C 2.518304 1.514326 2.558709 2.922244 3.490589 10 H 3.004924 2.127826 3.281330 3.500395 3.864776 11 H 3.386220 2.154897 3.321626 3.842811 4.287766 12 C 2.921088 2.558701 1.514317 2.517411 4.006797 13 H 3.493558 3.276895 2.127310 2.999717 4.534085 14 H 3.844937 3.325491 2.155240 3.387178 4.923057 15 C 3.155483 3.010634 2.295208 2.827962 3.897812 16 C 3.698551 3.938486 3.934533 3.696326 3.838336 17 C 2.829553 2.299004 3.008544 3.154577 3.427184 18 H 3.972729 3.696932 2.513405 3.462355 4.830782 19 H 4.759725 4.848377 4.844321 4.757542 4.896477 20 H 3.753869 4.310804 4.306427 3.751178 3.624750 21 H 3.461692 2.514442 3.695256 3.971177 4.077939 22 O 3.067313 2.932329 3.849749 3.552627 3.224707 23 O 3.553819 3.852401 2.926605 3.064120 4.011694 6 7 8 9 10 6 H 0.000000 7 H 4.888538 0.000000 8 H 4.267308 2.457073 0.000000 9 C 2.218186 3.540049 4.007997 0.000000 10 H 2.583423 4.223445 4.541878 1.097813 0.000000 11 H 2.505027 4.208281 4.920458 1.097515 1.745220 12 C 3.540260 2.218275 3.489836 1.557147 2.180402 13 H 4.219179 2.584953 3.859940 2.180388 2.279122 14 H 4.212790 2.504071 4.288498 2.202991 2.893962 15 C 3.750349 2.697365 3.424715 3.199083 4.276807 16 C 4.315346 4.309513 3.833654 4.822937 5.826103 17 C 2.702037 3.747472 3.895446 2.843600 3.891306 18 H 4.480987 2.632448 4.078318 3.444781 4.493629 19 H 5.129217 5.123037 4.891823 5.635313 6.676797 20 H 4.660574 4.653882 3.618932 5.383106 6.298820 21 H 2.633986 4.479155 4.828049 2.772706 3.750589 22 O 3.071271 4.535572 4.008068 3.946509 4.897446 23 O 4.539813 3.063257 3.219743 4.372857 5.402258 11 12 13 14 15 11 H 0.000000 12 C 2.203159 0.000000 13 H 2.898123 1.097828 0.000000 14 H 2.343433 1.097463 1.745426 0.000000 15 C 3.329699 2.844049 3.891531 2.809082 0.000000 16 C 5.003044 4.823454 5.824467 5.009528 2.245025 17 C 2.802731 3.201696 4.278310 3.338585 1.384043 18 H 3.424827 2.774542 3.754452 2.341692 1.080996 19 H 5.646539 5.636164 6.676255 5.653714 2.860962 20 H 5.724042 5.382787 6.295204 5.729112 3.092464 21 H 2.334785 3.447991 4.496616 3.435181 2.211261 22 O 4.024194 4.375064 5.402263 4.648489 2.259629 23 O 4.640341 3.945146 4.894584 4.028136 1.393061 16 17 18 19 20 16 C 0.000000 17 C 2.244833 0.000000 18 H 3.161734 2.210447 0.000000 19 H 1.104820 2.860678 3.559182 0.000000 20 H 1.093753 3.092702 4.049169 1.806557 0.000000 21 H 3.162024 1.080918 2.687350 3.559950 4.049591 22 O 1.420120 1.393172 3.256409 2.074877 2.063610 23 O 1.421538 2.260008 2.112045 2.076539 2.063595 21 22 23 21 H 0.000000 22 O 2.112085 0.000000 23 O 3.257619 2.287505 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 -0.814658 -0.705710 1.466363 2 6 0 -1.103740 -1.366095 0.286062 3 6 0 -1.099368 1.365704 0.285675 4 6 0 -0.812263 0.704900 1.466287 5 1 0 -0.375002 -1.246273 2.299779 6 1 0 -0.966755 -2.444644 0.238188 7 1 0 -0.959624 2.443889 0.237777 8 1 0 -0.369940 1.243957 2.299244 9 6 0 -2.082197 -0.777340 -0.708509 10 1 0 -3.086470 -1.139134 -0.452121 11 1 0 -1.881216 -1.168721 -1.713977 12 6 0 -2.082722 0.779804 -0.705735 13 1 0 -3.085640 1.139965 -0.441795 14 1 0 -1.887963 1.174700 -1.710997 15 6 0 0.754091 0.691437 -0.888224 16 6 0 2.589478 -0.000417 0.203944 17 6 0 0.754453 -0.692606 -0.888226 18 1 0 0.447668 1.342331 -1.695067 19 1 0 3.492486 -0.000454 -0.432613 20 1 0 2.866518 0.000496 1.262029 21 1 0 0.446812 -1.345018 -1.693272 22 8 0 1.796937 -1.143700 -0.081585 23 8 0 1.795648 1.143805 -0.081291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9554431 0.9996126 0.9277773 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 649.3190496387 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002924 0.000069 -0.000933 Ang= 0.35 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508381888 A.U. after 9 cycles NFock= 9 Conv=0.77D-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 -0.000022517 0.000012935 -0.000006328 2 6 0.000052699 -0.000014601 -0.000049761 3 6 -0.000008096 0.000067311 -0.000025328 4 6 0.000032079 -0.000037859 0.000044026 5 1 -0.000003704 0.000002903 0.000001691 6 1 0.000000204 0.000001725 0.000002858 7 1 -0.000006607 0.000003419 -0.000006418 8 1 -0.000015473 0.000002644 0.000007882 9 6 -0.000000008 0.000017742 0.000006346 10 1 -0.000003635 0.000006193 0.000011349 11 1 -0.000012186 0.000004178 -0.000002145 12 6 -0.000018420 -0.000037944 -0.000013191 13 1 0.000000653 -0.000008734 -0.000010654 14 1 0.000012405 -0.000001251 -0.000000275 15 6 -0.000117930 -0.000019246 0.000033296 16 6 -0.000106004 0.000508837 -0.000052711 17 6 0.000185523 0.000070408 0.000147233 18 1 -0.000028564 0.000018354 0.000028957 19 1 0.000014994 0.000085599 0.000023620 20 1 -0.000040567 -0.000065217 -0.000006112 21 1 0.000033799 0.000017980 -0.000006399 22 8 -0.000277203 -0.000319858 -0.000036767 23 8 0.000328559 -0.000315517 -0.000091168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508837 RMS 0.000106492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367452 RMS 0.000044092 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 --- -0.03833 -0.00092 0.00167 0.00271 0.00416 Eigenvalues --- 0.01337 0.01437 0.01496 0.01597 0.02262 Eigenvalues --- 0.02427 0.02514 0.02792 0.03167 0.03520 Eigenvalues --- 0.03630 0.03984 0.04261 0.04640 0.05103 Eigenvalues --- 0.05138 0.05378 0.07024 0.07106 0.07369 Eigenvalues --- 0.07389 0.07831 0.08407 0.09109 0.09512 Eigenvalues --- 0.09837 0.10014 0.10478 0.10966 0.11675 Eigenvalues --- 0.11714 0.12617 0.14484 0.18524 0.18886 Eigenvalues --- 0.23349 0.25299 0.25728 0.25745 0.28473 Eigenvalues --- 0.29241 0.29737 0.30243 0.31292 0.31683 Eigenvalues --- 0.31815 0.32557 0.33705 0.35081 0.35083 Eigenvalues --- 0.35790 0.35867 0.37332 0.38575 0.38926 Eigenvalues --- 0.41362 0.41446 0.43665 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D73 1 0.56511 0.55942 0.17665 -0.17035 -0.15411 D82 R17 D31 D2 D35 1 0.14865 -0.12341 -0.11944 0.11683 0.11367 RFO step: Lambda0=3.870031327D-09 Lambda=-9.22950596D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.05783522 RMS(Int)= 0.00187555 Iteration 2 RMS(Cart)= 0.00223882 RMS(Int)= 0.00072952 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00072952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61356 0.00001 0.00000 0.00842 0.00884 2.62240 R2 2.66567 0.00000 0.00000 -0.00099 -0.00004 2.66563 R3 2.05285 0.00000 0.00000 -0.00081 -0.00081 2.05204 R4 2.05653 0.00000 0.00000 0.00040 0.00040 2.05693 R5 2.86166 0.00001 0.00000 0.00359 0.00347 2.86513 R6 4.34449 -0.00002 0.00000 -0.18912 -0.18923 4.15526 R7 2.61366 0.00006 0.00000 -0.00554 -0.00506 2.60860 R8 2.05651 0.00000 0.00000 -0.00030 -0.00030 2.05621 R9 2.86164 0.00002 0.00000 -0.00319 -0.00332 2.85832 R10 4.33732 0.00000 0.00000 0.16787 0.16761 4.50493 R11 2.05281 0.00000 0.00000 0.00046 0.00046 2.05327 R12 2.07457 0.00000 0.00000 -0.00102 -0.00102 2.07354 R13 2.07400 0.00000 0.00000 -0.00084 -0.00084 2.07316 R14 2.94258 -0.00003 0.00000 -0.00004 -0.00036 2.94222 R15 2.07459 -0.00001 0.00000 0.00072 0.00072 2.07531 R16 2.07390 0.00000 0.00000 0.00071 0.00071 2.07461 R17 2.61546 -0.00002 0.00000 0.00076 0.00028 2.61575 R18 2.04279 0.00000 0.00000 -0.00362 -0.00362 2.03917 R19 2.63250 -0.00001 0.00000 -0.00913 -0.00934 2.62317 R20 2.08781 0.00000 0.00000 0.00122 0.00122 2.08903 R21 2.06689 -0.00002 0.00000 -0.00175 -0.00175 2.06515 R22 2.68364 0.00026 0.00000 0.01285 0.01285 2.69648 R23 2.68632 -0.00037 0.00000 -0.02023 -0.02046 2.66586 R24 2.04264 -0.00002 0.00000 0.00344 0.00344 2.04608 R25 2.63271 -0.00014 0.00000 0.01257 0.01287 2.64558 A1 2.06894 0.00001 0.00000 -0.00793 -0.00802 2.06092 A2 2.09639 0.00000 0.00000 0.00395 0.00392 2.10031 A3 2.09089 -0.00001 0.00000 0.00044 0.00046 2.09136 A4 2.07654 0.00001 0.00000 -0.00757 -0.00792 2.06862 A5 2.10588 -0.00001 0.00000 -0.01928 -0.02175 2.08413 A6 1.69823 0.00001 0.00000 0.04367 0.04407 1.74230 A7 2.02390 0.00000 0.00000 -0.00352 -0.00392 2.01998 A8 1.73769 0.00000 0.00000 -0.01010 -0.00995 1.72774 A9 1.64374 0.00001 0.00000 0.03855 0.03893 1.68267 A10 2.07632 0.00001 0.00000 0.00815 0.00803 2.08435 A11 2.10458 -0.00001 0.00000 0.01857 0.01609 2.12067 A12 1.69975 0.00000 0.00000 -0.04498 -0.04462 1.65513 A13 2.02405 0.00000 0.00000 0.00198 0.00181 2.02586 A14 1.73640 0.00001 0.00000 0.01520 0.01536 1.75176 A15 1.64675 -0.00001 0.00000 -0.03770 -0.03742 1.60933 A16 2.06857 -0.00001 0.00000 0.00809 0.00802 2.07659 A17 2.09080 0.00000 0.00000 -0.00066 -0.00067 2.09013 A18 2.09667 0.00001 0.00000 -0.00380 -0.00383 2.09284 A19 1.88553 0.00000 0.00000 -0.00435 -0.00382 1.88171 A20 1.92274 0.00000 0.00000 0.00226 0.00281 1.92555 A21 1.96908 0.00002 0.00000 -0.00169 -0.00345 1.96563 A22 1.83792 0.00000 0.00000 0.00576 0.00550 1.84342 A23 1.90586 0.00000 0.00000 0.00368 0.00422 1.91008 A24 1.93724 -0.00001 0.00000 -0.00510 -0.00460 1.93265 A25 1.96910 0.00000 0.00000 0.00228 0.00057 1.96967 A26 1.88483 0.00000 0.00000 0.00424 0.00474 1.88957 A27 1.92328 0.00000 0.00000 -0.00311 -0.00255 1.92073 A28 1.90583 0.00000 0.00000 -0.00281 -0.00222 1.90361 A29 1.93706 0.00000 0.00000 0.00410 0.00453 1.94160 A30 1.83827 0.00000 0.00000 -0.00522 -0.00548 1.83279 A31 1.86919 0.00001 0.00000 -0.03472 -0.03565 1.83353 A32 1.54675 -0.00002 0.00000 -0.06459 -0.06273 1.48402 A33 1.78454 0.00004 0.00000 0.00912 0.01005 1.79459 A34 2.21705 0.00002 0.00000 0.03749 0.03479 2.25183 A35 1.90132 -0.00004 0.00000 -0.00194 -0.00333 1.89799 A36 2.03617 0.00000 0.00000 0.01662 0.01522 2.05139 A37 1.92874 0.00001 0.00000 0.00362 0.00360 1.93234 A38 1.91800 0.00007 0.00000 0.00460 0.00498 1.92298 A39 1.91861 -0.00007 0.00000 -0.00428 -0.00397 1.91464 A40 1.91403 -0.00008 0.00000 -0.00569 -0.00540 1.90863 A41 1.91228 0.00003 0.00000 0.00488 0.00524 1.91752 A42 1.87132 0.00006 0.00000 -0.00334 -0.00471 1.86660 A43 1.86788 0.00000 0.00000 0.03633 0.03508 1.90297 A44 1.54436 0.00000 0.00000 0.05188 0.05315 1.59751 A45 1.78668 -0.00003 0.00000 -0.01635 -0.01551 1.77117 A46 2.21868 -0.00003 0.00000 -0.02845 -0.03037 2.18831 A47 1.90073 0.00006 0.00000 -0.00336 -0.00400 1.89674 A48 2.03618 -0.00003 0.00000 -0.00991 -0.01074 2.02543 A49 1.84766 -0.00013 0.00000 -0.01554 -0.01634 1.83132 A50 1.84665 0.00005 0.00000 -0.00562 -0.00777 1.83888 D1 2.98739 0.00000 0.00000 0.02989 0.02990 3.01730 D2 -0.58178 -0.00001 0.00000 -0.05109 -0.05050 -0.63228 D3 1.15109 0.00000 0.00000 0.01734 0.01716 1.16825 D4 0.09362 0.00000 0.00000 0.04579 0.04573 0.13935 D5 2.80763 -0.00001 0.00000 -0.03519 -0.03468 2.77295 D6 -1.74269 0.00000 0.00000 0.03324 0.03298 -1.70971 D7 0.00017 0.00000 0.00000 0.02305 0.02309 0.02326 D8 -2.89360 0.00000 0.00000 0.00731 0.00723 -2.88637 D9 2.89474 0.00000 0.00000 0.00771 0.00787 2.90261 D10 0.00098 0.00000 0.00000 -0.00802 -0.00800 -0.00702 D11 -1.56030 0.00001 0.00000 0.10702 0.10678 -1.45351 D12 2.72385 0.00001 0.00000 0.10139 0.10089 2.82474 D13 0.54821 0.00001 0.00000 0.10760 0.10731 0.65552 D14 1.16599 0.00000 0.00000 0.02757 0.02776 1.19375 D15 -0.83305 0.00000 0.00000 0.02194 0.02187 -0.81118 D16 -3.00869 0.00000 0.00000 0.02815 0.02829 -2.98040 D17 2.95946 0.00000 0.00000 0.03541 0.03590 2.99536 D18 0.96042 0.00000 0.00000 0.02978 0.03000 0.99042 D19 -1.21522 0.00000 0.00000 0.03599 0.03642 -1.17880 D20 -0.99725 -0.00001 0.00000 0.05358 0.05442 -0.94283 D21 3.04222 0.00001 0.00000 0.05707 0.05615 3.09837 D22 1.00041 0.00004 0.00000 0.05652 0.05626 1.05667 D23 -3.11125 -0.00002 0.00000 0.05205 0.05304 -3.05821 D24 0.92822 0.00000 0.00000 0.05554 0.05476 0.98298 D25 -1.11359 0.00003 0.00000 0.05499 0.05488 -1.05872 D26 1.12604 -0.00002 0.00000 0.04862 0.04994 1.17598 D27 -1.11767 0.00001 0.00000 0.05212 0.05166 -1.06601 D28 3.12370 0.00003 0.00000 0.05157 0.05177 -3.10771 D29 -2.98836 0.00000 0.00000 0.02554 0.02551 -2.96286 D30 -0.09546 0.00000 0.00000 0.04180 0.04187 -0.05359 D31 0.58436 0.00000 0.00000 -0.04992 -0.05042 0.53394 D32 -2.80592 0.00000 0.00000 -0.03366 -0.03406 -2.83999 D33 -1.15272 0.00001 0.00000 0.01839 0.01856 -1.13416 D34 1.74018 0.00002 0.00000 0.03464 0.03491 1.77510 D35 -0.55676 0.00000 0.00000 0.10653 0.10663 -0.45013 D36 1.55124 0.00000 0.00000 0.10734 0.10745 1.65869 D37 -2.73259 0.00001 0.00000 0.10185 0.10221 -2.63038 D38 3.00366 0.00000 0.00000 0.03192 0.03178 3.03544 D39 -1.17152 0.00000 0.00000 0.03273 0.03260 -1.13893 D40 0.82783 0.00000 0.00000 0.02724 0.02736 0.85519 D41 1.21007 -0.00001 0.00000 0.03388 0.03340 1.24347 D42 -2.96511 -0.00001 0.00000 0.03469 0.03421 -2.93090 D43 -0.96576 -0.00001 0.00000 0.02920 0.02898 -0.93678 D44 0.99561 -0.00001 0.00000 0.05350 0.05244 1.04805 D45 -3.04443 0.00000 0.00000 0.06194 0.06298 -2.98145 D46 -1.00225 0.00000 0.00000 0.06482 0.06523 -0.93702 D47 3.10948 -0.00001 0.00000 0.05356 0.05234 -3.12137 D48 -0.93057 0.00001 0.00000 0.06200 0.06289 -0.86768 D49 1.11161 0.00001 0.00000 0.06487 0.06513 1.17674 D50 -1.12720 0.00000 0.00000 0.04964 0.04811 -1.07909 D51 1.11594 0.00001 0.00000 0.05808 0.05865 1.17459 D52 -3.12506 0.00001 0.00000 0.06096 0.06089 -3.06417 D53 0.00534 -0.00001 0.00000 -0.12655 -0.12655 -0.12120 D54 -2.09063 -0.00001 0.00000 -0.13145 -0.13137 -2.22200 D55 2.17362 -0.00001 0.00000 -0.12579 -0.12598 2.04764 D56 2.10221 0.00000 0.00000 -0.13061 -0.13070 1.97151 D57 0.00624 0.00000 0.00000 -0.13551 -0.13553 -0.12929 D58 -2.01269 0.00000 0.00000 -0.12985 -0.13014 -2.14283 D59 -2.16235 -0.00001 0.00000 -0.12434 -0.12416 -2.28651 D60 2.02486 -0.00001 0.00000 -0.12924 -0.12898 1.89588 D61 0.00593 -0.00001 0.00000 -0.12358 -0.12359 -0.11766 D62 0.00109 0.00001 0.00000 -0.06246 -0.06245 -0.06136 D63 1.77022 0.00000 0.00000 0.02399 0.02261 1.79283 D64 -1.91837 0.00002 0.00000 -0.05944 -0.05947 -1.97784 D65 -1.77157 0.00002 0.00000 0.03528 0.03680 -1.73477 D66 -0.00243 0.00001 0.00000 0.12173 0.12186 0.11942 D67 2.59216 0.00002 0.00000 0.03830 0.03978 2.63194 D68 1.91896 0.00005 0.00000 -0.06938 -0.06902 1.84995 D69 -2.59509 0.00004 0.00000 0.01706 0.01605 -2.57904 D70 -0.00050 0.00005 0.00000 -0.06636 -0.06603 -0.06653 D71 2.16576 0.00000 0.00000 0.06719 0.06610 2.23186 D72 0.19160 -0.00002 0.00000 0.10273 0.10277 0.29437 D73 -2.46508 -0.00001 0.00000 0.00207 0.00298 -2.46210 D74 -1.77678 0.00002 0.00000 0.06379 0.06394 -1.71284 D75 2.38292 0.00002 0.00000 0.06001 0.05976 2.44268 D76 0.30797 0.00000 0.00000 0.05925 0.05916 0.36712 D77 1.77621 0.00009 0.00000 -0.09931 -0.09958 1.67663 D78 -2.38422 0.00006 0.00000 -0.09442 -0.09427 -2.47849 D79 -0.30814 0.00002 0.00000 -0.10047 -0.10057 -0.40872 D80 -2.16453 -0.00001 0.00000 -0.02699 -0.02567 -2.19020 D81 -0.19106 0.00000 0.00000 0.00496 0.00499 -0.18608 D82 2.46793 0.00001 0.00000 -0.07548 -0.07571 2.39222 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.222204 0.001800 NO RMS Displacement 0.057756 0.001200 NO Predicted change in Energy=-2.414288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.208075 1.581998 0.075591 2 6 0 -3.477756 0.923548 -1.115825 3 6 0 -3.618649 3.652477 -1.076229 4 6 0 -3.268903 2.991253 0.083942 5 1 0 -2.726790 1.057315 0.895488 6 1 0 -3.319096 -0.152291 -1.162570 7 1 0 -3.506914 4.733495 -1.129839 8 1 0 -2.839352 3.544635 0.914506 9 6 0 -4.541339 1.473212 -2.046098 10 1 0 -5.515327 1.111197 -1.693541 11 1 0 -4.418500 1.056852 -3.053628 12 6 0 -4.552047 3.029502 -2.090383 13 1 0 -5.570131 3.387243 -1.886449 14 1 0 -4.316484 3.400482 -3.096431 15 6 0 -1.687871 2.960792 -2.291413 16 6 0 0.153878 2.202250 -1.297944 17 6 0 -1.748559 1.578006 -2.306027 18 1 0 -2.022163 3.663444 -3.039037 19 1 0 0.991542 2.224039 -2.018983 20 1 0 0.527888 2.153706 -0.272258 21 1 0 -2.062057 0.973105 -3.147538 22 8 0 -0.683280 1.074532 -1.549959 23 8 0 -0.645521 3.352860 -1.462761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387716 0.000000 3 C 2.404609 2.732850 0.000000 4 C 1.410592 2.399680 1.380412 0.000000 5 H 1.085891 2.151097 3.379045 2.166243 0.000000 6 H 2.133806 1.088480 3.817519 3.382038 2.459588 7 H 3.387373 3.810084 1.088099 2.136661 4.269056 8 H 2.166028 3.376373 2.140552 1.086546 2.489938 9 C 2.508185 1.516162 2.557577 2.908714 3.481161 10 H 2.945317 2.126186 3.230567 3.426438 3.805510 11 H 3.396015 2.158205 3.359633 3.861066 4.296207 12 C 2.931376 2.557128 1.512560 2.524997 4.017027 13 H 3.561996 3.322903 2.129575 3.055307 4.610024 14 H 3.820625 3.280468 2.152136 3.373377 4.894178 15 C 3.132858 2.955681 2.383905 2.853577 3.854726 16 C 3.684296 3.854479 4.047749 3.774595 3.797403 17 C 2.793261 2.198868 3.051732 3.165544 3.387883 18 H 3.929340 3.650277 2.530119 3.429169 4.771676 19 H 4.736691 4.741476 4.917630 4.812724 4.866352 20 H 3.795427 4.274350 4.481791 3.904354 3.627483 21 H 3.474575 2.476796 3.727242 3.996481 4.098173 22 O 3.045410 2.832024 3.935303 3.609556 3.186916 23 O 3.474070 3.747462 3.013083 3.066787 3.893912 6 7 8 9 10 6 H 0.000000 7 H 4.889505 0.000000 8 H 4.267512 2.457311 0.000000 9 C 2.217377 3.541047 3.994087 0.000000 10 H 2.588777 4.180015 4.459189 1.097272 0.000000 11 H 2.499363 4.248489 4.942556 1.097069 1.748090 12 C 3.536214 2.217778 3.496862 1.556957 2.182953 13 H 4.256696 2.577153 3.915007 2.178856 2.284863 14 H 4.166150 2.509942 4.276718 2.206384 2.940434 15 C 3.691404 2.792964 3.456110 3.227282 4.292769 16 C 4.198063 4.453859 3.956812 4.810020 5.786776 17 C 2.601540 3.798992 3.928014 2.806807 3.844684 18 H 4.445559 2.644718 4.038864 3.482713 4.530620 19 H 4.996198 5.227242 5.002508 5.583659 6.609363 20 H 4.572697 4.865222 3.831631 5.413561 6.295023 21 H 2.605142 4.505469 4.870027 2.758644 3.749434 22 O 2.933034 4.640843 4.101664 3.910207 4.834319 23 O 4.418620 3.194458 3.240536 4.364717 5.365941 11 12 13 14 15 11 H 0.000000 12 C 2.199323 0.000000 13 H 2.849435 1.098209 0.000000 14 H 2.346240 1.097839 1.742373 0.000000 15 C 3.415010 2.872044 3.926550 2.784059 0.000000 16 C 5.030010 4.843349 5.874932 4.965325 2.225849 17 C 2.821187 3.164315 4.248976 3.246597 1.384194 18 H 3.540758 2.775273 3.740698 2.310054 1.079080 19 H 5.630398 5.602254 6.665296 5.542567 2.792182 20 H 5.779780 5.466108 6.427523 5.744418 3.104507 21 H 2.359800 3.397999 4.441282 3.313188 2.196329 22 O 4.026562 4.368217 5.416933 4.582771 2.262064 23 O 4.694452 3.969813 4.942922 4.018347 1.388119 16 17 18 19 20 16 C 0.000000 17 C 2.241691 0.000000 18 H 3.146688 2.227378 0.000000 19 H 1.105466 2.829825 3.492108 0.000000 20 H 1.092828 3.106422 4.054274 1.808583 0.000000 21 H 3.137222 1.082740 2.692821 3.487541 4.045846 22 O 1.426917 1.399980 3.272985 2.084798 2.064961 23 O 1.410712 2.253419 2.115715 2.064848 2.057221 21 22 23 21 H 0.000000 22 O 2.112717 0.000000 23 O 3.241648 2.280309 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 -0.771346 -0.583679 1.509814 2 6 0 -0.990490 -1.338910 0.366417 3 6 0 -1.216741 1.379097 0.194033 4 6 0 -0.875960 0.819412 1.409006 5 1 0 -0.294806 -1.028735 2.378141 6 1 0 -0.797479 -2.409421 0.405681 7 1 0 -1.137211 2.456035 0.060476 8 1 0 -0.484753 1.447859 2.204363 9 6 0 -2.046865 -0.896401 -0.627065 10 1 0 -3.017732 -1.262420 -0.270061 11 1 0 -1.885916 -1.383582 -1.596761 12 6 0 -2.104627 0.650882 -0.790445 13 1 0 -3.138100 0.989470 -0.637626 14 1 0 -1.855453 0.952165 -1.816306 15 6 0 0.764450 0.661071 -0.920562 16 6 0 2.603250 0.040686 0.169550 17 6 0 0.746982 -0.720097 -0.830780 18 1 0 0.427461 1.293778 -1.727118 19 1 0 3.457693 0.035277 -0.531843 20 1 0 2.952689 0.082208 1.204170 21 1 0 0.473606 -1.396912 -1.630475 22 8 0 1.807999 -1.129706 -0.014441 23 8 0 1.773011 1.148696 -0.100866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9648843 1.0000092 0.9272903 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 649.8629326360 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999226 0.037010 0.000412 -0.013289 Ang= 4.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.507853962 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 0.000741020 0.000579660 -0.000115194 2 6 -0.001382944 -0.000255464 0.000763532 3 6 0.001966338 -0.000777335 -0.001182014 4 6 -0.000525906 -0.000452374 0.000364822 5 1 0.000070722 -0.000004833 -0.000000261 6 1 0.000337523 0.000011388 -0.000296744 7 1 -0.000338092 0.000051020 0.000575081 8 1 -0.000096576 -0.000039335 0.000052027 9 6 0.000559457 0.000556608 -0.000638491 10 1 -0.000104045 0.000264241 0.000067737 11 1 -0.000074337 -0.000074364 -0.000039771 12 6 -0.001003710 -0.000052147 0.000407307 13 1 -0.000047723 0.000013557 -0.000028385 14 1 0.000080577 -0.000161857 -0.000124882 15 6 -0.002393138 0.001552153 0.002328178 16 6 0.000817811 -0.006760296 0.000913791 17 6 0.000085662 -0.002649621 -0.001764786 18 1 0.000882019 -0.000436834 -0.000841800 19 1 -0.000065623 -0.001102800 0.000124148 20 1 0.000048923 0.000385690 0.000202923 21 1 -0.000739182 -0.000273070 0.000175692 22 8 0.003051878 0.004140980 -0.000255795 23 8 -0.001870653 0.005485034 -0.000687115 ------------------------------------------------------------------- Cartesian Forces: Max 0.006760296 RMS 0.001465604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005216109 RMS 0.000602757 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03833 0.00005 0.00226 0.00327 0.00467 Eigenvalues --- 0.01336 0.01437 0.01496 0.01597 0.02259 Eigenvalues --- 0.02426 0.02514 0.02788 0.03163 0.03518 Eigenvalues --- 0.03630 0.03983 0.04261 0.04635 0.05097 Eigenvalues --- 0.05129 0.05363 0.07018 0.07102 0.07368 Eigenvalues --- 0.07387 0.07828 0.08404 0.09091 0.09504 Eigenvalues --- 0.09867 0.10004 0.10477 0.10989 0.11666 Eigenvalues --- 0.11715 0.12579 0.14467 0.18459 0.18860 Eigenvalues --- 0.23321 0.25289 0.25554 0.25695 0.28453 Eigenvalues --- 0.28978 0.29731 0.30239 0.31288 0.31681 Eigenvalues --- 0.31747 0.32558 0.33703 0.35080 0.35082 Eigenvalues --- 0.35789 0.35866 0.37227 0.38574 0.38905 Eigenvalues --- 0.41338 0.41387 0.43647 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D82 1 -0.56928 -0.55529 -0.17725 0.16891 -0.15543 D73 R17 D31 D2 D65 1 0.15005 0.12326 0.11808 -0.11798 -0.11582 RFO step: Lambda0=1.857637713D-05 Lambda=-9.40570094D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03020668 RMS(Int)= 0.00071049 Iteration 2 RMS(Cart)= 0.00078238 RMS(Int)= 0.00032648 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00032647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62240 0.00015 0.00000 -0.00767 -0.00766 2.61474 R2 2.66563 -0.00051 0.00000 0.00029 0.00034 2.66597 R3 2.05204 0.00003 0.00000 0.00065 0.00065 2.05269 R4 2.05693 0.00005 0.00000 -0.00045 -0.00045 2.05648 R5 2.86513 0.00026 0.00000 -0.00282 -0.00270 2.86243 R6 4.15526 0.00012 0.00000 0.14060 0.14048 4.29573 R7 2.60860 0.00013 0.00000 0.00332 0.00336 2.61196 R8 2.05621 -0.00001 0.00000 0.00044 0.00044 2.05665 R9 2.85832 0.00039 0.00000 0.00278 0.00286 2.86118 R10 4.50493 -0.00060 0.00000 -0.10568 -0.10573 4.39920 R11 2.05327 -0.00002 0.00000 -0.00027 -0.00027 2.05300 R12 2.07354 0.00003 0.00000 0.00118 0.00118 2.07472 R13 2.07316 0.00006 0.00000 -0.00012 -0.00012 2.07304 R14 2.94222 -0.00035 0.00000 -0.00058 -0.00033 2.94189 R15 2.07531 0.00004 0.00000 -0.00079 -0.00079 2.07453 R16 2.07461 0.00008 0.00000 0.00042 0.00042 2.07504 R17 2.61575 0.00155 0.00000 0.00057 0.00049 2.61624 R18 2.03917 0.00003 0.00000 0.00277 0.00277 2.04194 R19 2.62317 0.00087 0.00000 0.00547 0.00538 2.62854 R20 2.08903 -0.00015 0.00000 -0.00144 -0.00144 2.08759 R21 2.06515 0.00019 0.00000 0.00146 0.00146 2.06661 R22 2.69648 -0.00333 0.00000 -0.01891 -0.01904 2.67745 R23 2.66586 0.00522 0.00000 0.02882 0.02860 2.69446 R24 2.04608 0.00023 0.00000 -0.00264 -0.00264 2.04344 R25 2.64558 0.00066 0.00000 -0.00949 -0.00927 2.63631 A1 2.06092 0.00014 0.00000 0.00413 0.00421 2.06513 A2 2.10031 -0.00003 0.00000 -0.00034 -0.00045 2.09986 A3 2.09136 -0.00006 0.00000 0.00003 -0.00007 2.09128 A4 2.06862 -0.00003 0.00000 0.00814 0.00771 2.07634 A5 2.08413 0.00001 0.00000 0.00970 0.00898 2.09311 A6 1.74230 -0.00012 0.00000 -0.02925 -0.02908 1.71322 A7 2.01998 0.00014 0.00000 0.00638 0.00613 2.02610 A8 1.72774 -0.00018 0.00000 -0.00199 -0.00191 1.72583 A9 1.68267 0.00006 0.00000 -0.01745 -0.01741 1.66526 A10 2.08435 -0.00008 0.00000 -0.00762 -0.00787 2.07649 A11 2.12067 -0.00004 0.00000 -0.00292 -0.00358 2.11709 A12 1.65513 0.00011 0.00000 0.02916 0.02930 1.68443 A13 2.02586 0.00000 0.00000 -0.00346 -0.00353 2.02233 A14 1.75176 -0.00002 0.00000 -0.00288 -0.00287 1.74889 A15 1.60933 0.00027 0.00000 0.01384 0.01383 1.62316 A16 2.07659 -0.00004 0.00000 -0.00450 -0.00437 2.07222 A17 2.09013 0.00000 0.00000 0.00071 0.00060 2.09073 A18 2.09284 0.00004 0.00000 0.00098 0.00087 2.09372 A19 1.88171 0.00004 0.00000 -0.00305 -0.00308 1.87863 A20 1.92555 0.00007 0.00000 0.00290 0.00280 1.92835 A21 1.96563 0.00001 0.00000 0.00272 0.00287 1.96851 A22 1.84342 0.00003 0.00000 -0.00237 -0.00234 1.84108 A23 1.91008 -0.00024 0.00000 -0.00491 -0.00499 1.90509 A24 1.93265 0.00009 0.00000 0.00407 0.00404 1.93669 A25 1.96967 -0.00002 0.00000 -0.00269 -0.00259 1.96708 A26 1.88957 0.00010 0.00000 0.00283 0.00278 1.89235 A27 1.92073 0.00001 0.00000 -0.00165 -0.00169 1.91904 A28 1.90361 -0.00004 0.00000 0.00340 0.00334 1.90695 A29 1.94160 -0.00006 0.00000 -0.00316 -0.00318 1.93842 A30 1.83279 0.00002 0.00000 0.00187 0.00189 1.83468 A31 1.83353 -0.00013 0.00000 0.02283 0.02268 1.85621 A32 1.48402 0.00052 0.00000 0.03917 0.04002 1.52403 A33 1.79459 0.00007 0.00000 0.00521 0.00552 1.80011 A34 2.25183 -0.00041 0.00000 -0.02710 -0.02835 2.22348 A35 1.89799 0.00027 0.00000 0.00639 0.00551 1.90350 A36 2.05139 -0.00009 0.00000 -0.01058 -0.01159 2.03980 A37 1.93234 -0.00004 0.00000 -0.00275 -0.00277 1.92957 A38 1.92298 -0.00113 0.00000 -0.00555 -0.00527 1.91770 A39 1.91464 0.00094 0.00000 0.00291 0.00309 1.91773 A40 1.90863 0.00063 0.00000 0.00893 0.00918 1.91781 A41 1.91752 -0.00023 0.00000 -0.00919 -0.00887 1.90866 A42 1.86660 -0.00017 0.00000 0.00591 0.00486 1.87146 A43 1.90297 -0.00025 0.00000 -0.02404 -0.02418 1.87879 A44 1.59751 -0.00017 0.00000 -0.03631 -0.03573 1.56178 A45 1.77117 0.00041 0.00000 0.00246 0.00255 1.77372 A46 2.18831 0.00033 0.00000 0.02585 0.02473 2.21304 A47 1.89674 -0.00060 0.00000 0.00250 0.00212 1.89885 A48 2.02543 0.00034 0.00000 0.00905 0.00850 2.03394 A49 1.83132 0.00174 0.00000 0.01817 0.01756 1.84888 A50 1.83888 -0.00104 0.00000 0.00501 0.00350 1.84238 D1 3.01730 -0.00005 0.00000 -0.01940 -0.01949 2.99781 D2 -0.63228 0.00024 0.00000 0.03408 0.03419 -0.59809 D3 1.16825 0.00024 0.00000 -0.00179 -0.00184 1.16641 D4 0.13935 -0.00021 0.00000 -0.03552 -0.03560 0.10375 D5 2.77295 0.00009 0.00000 0.01795 0.01808 2.79103 D6 -1.70971 0.00009 0.00000 -0.01792 -0.01795 -1.72766 D7 0.02326 -0.00022 0.00000 -0.03638 -0.03635 -0.01308 D8 -2.88637 -0.00024 0.00000 -0.02292 -0.02290 -2.90927 D9 2.90261 -0.00006 0.00000 -0.02041 -0.02038 2.88223 D10 -0.00702 -0.00008 0.00000 -0.00695 -0.00694 -0.01396 D11 -1.45351 0.00001 0.00000 -0.01799 -0.01809 -1.47160 D12 2.82474 -0.00008 0.00000 -0.01499 -0.01506 2.80968 D13 0.65552 -0.00026 0.00000 -0.02450 -0.02462 0.63090 D14 1.19375 0.00025 0.00000 0.03450 0.03452 1.22827 D15 -0.81118 0.00016 0.00000 0.03750 0.03755 -0.77363 D16 -2.98040 -0.00002 0.00000 0.02800 0.02798 -2.95242 D17 2.99536 0.00011 0.00000 0.02461 0.02459 3.01995 D18 0.99042 0.00002 0.00000 0.02761 0.02762 1.01805 D19 -1.17880 -0.00016 0.00000 0.01810 0.01806 -1.16074 D20 -0.94283 0.00005 0.00000 -0.01514 -0.01500 -0.95783 D21 3.09837 -0.00017 0.00000 -0.01946 -0.01986 3.07850 D22 1.05667 -0.00053 0.00000 -0.02033 -0.02053 1.03614 D23 -3.05821 0.00017 0.00000 -0.01466 -0.01443 -3.07265 D24 0.98298 -0.00004 0.00000 -0.01898 -0.01930 0.96368 D25 -1.05872 -0.00041 0.00000 -0.01985 -0.01996 -1.07868 D26 1.17598 0.00005 0.00000 -0.01672 -0.01635 1.15963 D27 -1.06601 -0.00016 0.00000 -0.02103 -0.02122 -1.08723 D28 -3.10771 -0.00053 0.00000 -0.02191 -0.02188 -3.12959 D29 -2.96286 -0.00019 0.00000 -0.01691 -0.01684 -2.97970 D30 -0.05359 -0.00018 0.00000 -0.03043 -0.03035 -0.08394 D31 0.53394 0.00021 0.00000 0.02970 0.02966 0.56360 D32 -2.83999 0.00022 0.00000 0.01618 0.01615 -2.82383 D33 -1.13416 -0.00017 0.00000 -0.00443 -0.00445 -1.13862 D34 1.77510 -0.00016 0.00000 -0.01795 -0.01796 1.75714 D35 -0.45013 -0.00019 0.00000 -0.02030 -0.02027 -0.47040 D36 1.65869 -0.00019 0.00000 -0.01579 -0.01580 1.64289 D37 -2.63038 -0.00010 0.00000 -0.01289 -0.01292 -2.64330 D38 3.03544 0.00021 0.00000 0.02564 0.02571 3.06115 D39 -1.13893 0.00021 0.00000 0.03016 0.03018 -1.10875 D40 0.85519 0.00030 0.00000 0.03306 0.03306 0.88825 D41 1.24347 0.00010 0.00000 0.02234 0.02243 1.26590 D42 -2.93090 0.00010 0.00000 0.02685 0.02690 -2.90400 D43 -0.93678 0.00019 0.00000 0.02975 0.02978 -0.90700 D44 1.04805 0.00007 0.00000 -0.01289 -0.01312 1.03494 D45 -2.98145 -0.00023 0.00000 -0.02785 -0.02741 -3.00885 D46 -0.93702 -0.00021 0.00000 -0.03033 -0.03009 -0.96711 D47 -3.12137 0.00002 0.00000 -0.01368 -0.01399 -3.13535 D48 -0.86768 -0.00028 0.00000 -0.02864 -0.02828 -0.89596 D49 1.17674 -0.00026 0.00000 -0.03112 -0.03096 1.14578 D50 -1.07909 0.00007 0.00000 -0.01450 -0.01489 -1.09398 D51 1.17459 -0.00023 0.00000 -0.02947 -0.02918 1.14541 D52 -3.06417 -0.00021 0.00000 -0.03195 -0.03186 -3.09603 D53 -0.12120 0.00019 0.00000 0.01784 0.01781 -0.10340 D54 -2.22200 0.00011 0.00000 0.01366 0.01366 -2.20834 D55 2.04764 0.00014 0.00000 0.01117 0.01119 2.05883 D56 1.97151 0.00008 0.00000 0.01240 0.01237 1.98387 D57 -0.12929 0.00000 0.00000 0.00821 0.00822 -0.12107 D58 -2.14283 0.00003 0.00000 0.00572 0.00575 -2.13708 D59 -2.28651 0.00002 0.00000 0.00895 0.00888 -2.27763 D60 1.89588 -0.00006 0.00000 0.00476 0.00473 1.90061 D61 -0.11766 -0.00003 0.00000 0.00227 0.00226 -0.11540 D62 -0.06136 -0.00003 0.00000 0.01587 0.01586 -0.04550 D63 1.79283 -0.00027 0.00000 -0.03873 -0.03943 1.75341 D64 -1.97784 -0.00009 0.00000 0.02342 0.02346 -1.95437 D65 -1.73477 -0.00047 0.00000 -0.04606 -0.04524 -1.78002 D66 0.11942 -0.00071 0.00000 -0.10066 -0.10053 0.01889 D67 2.63194 -0.00053 0.00000 -0.03851 -0.03764 2.59430 D68 1.84995 0.00011 0.00000 0.03475 0.03509 1.88504 D69 -2.57904 -0.00014 0.00000 -0.01985 -0.02020 -2.59924 D70 -0.06653 0.00004 0.00000 0.04230 0.04269 -0.02383 D71 2.23186 -0.00076 0.00000 -0.05099 -0.05108 2.18078 D72 0.29437 -0.00075 0.00000 -0.08131 -0.08127 0.21309 D73 -2.46210 -0.00014 0.00000 -0.00562 -0.00499 -2.46710 D74 -1.71284 -0.00061 0.00000 -0.06343 -0.06337 -1.77621 D75 2.44268 -0.00024 0.00000 -0.06226 -0.06249 2.38019 D76 0.36712 -0.00020 0.00000 -0.05952 -0.05972 0.30741 D77 1.67663 -0.00033 0.00000 0.08615 0.08594 1.76257 D78 -2.47849 0.00008 0.00000 0.07866 0.07878 -2.39971 D79 -0.40872 0.00061 0.00000 0.08774 0.08769 -0.32102 D80 -2.19020 0.00004 0.00000 0.03358 0.03411 -2.15609 D81 -0.18608 -0.00027 0.00000 0.00871 0.00899 -0.17709 D82 2.39222 -0.00007 0.00000 0.07144 0.07149 2.46371 Item Value Threshold Converged? Maximum Force 0.005216 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.128038 0.001800 NO RMS Displacement 0.030190 0.001200 NO Predicted change in Energy=-5.251329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.205284 1.561716 0.073866 2 6 0 -3.513497 0.901765 -1.102565 3 6 0 -3.578555 3.632630 -1.086865 4 6 0 -3.247612 2.971835 0.081157 5 1 0 -2.721861 1.031570 0.889438 6 1 0 -3.354321 -0.173179 -1.161100 7 1 0 -3.465349 4.714163 -1.130942 8 1 0 -2.807838 3.520751 0.909143 9 6 0 -4.560592 1.471914 -2.036876 10 1 0 -5.543031 1.135598 -1.680391 11 1 0 -4.451783 1.045240 -3.041632 12 6 0 -4.540680 3.027752 -2.087289 13 1 0 -5.547684 3.409857 -1.874952 14 1 0 -4.305282 3.386874 -3.097912 15 6 0 -1.706776 2.972128 -2.303235 16 6 0 0.147408 2.227518 -1.283702 17 6 0 -1.730489 1.588225 -2.334278 18 1 0 -2.032996 3.651585 -3.077509 19 1 0 1.027514 2.241272 -1.951229 20 1 0 0.460329 2.196280 -0.236290 21 1 0 -2.066871 0.964333 -3.150926 22 8 0 -0.663041 1.103294 -1.578214 23 8 0 -0.647213 3.390532 -1.505083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383662 0.000000 3 C 2.403188 2.731685 0.000000 4 C 1.410773 2.399392 1.382190 0.000000 5 H 1.086237 2.147467 3.377161 2.166647 0.000000 6 H 2.134763 1.088241 3.813132 3.383149 2.460921 7 H 3.384836 3.812807 1.088334 2.133612 4.265701 8 H 2.166441 3.376983 2.142561 1.086403 2.490744 9 C 2.510011 1.514732 2.556484 2.908564 3.483985 10 H 2.953652 2.123103 3.232121 3.426918 3.817570 11 H 3.395120 2.158922 3.358308 3.861814 4.294896 12 C 2.933111 2.558243 1.514071 2.525334 4.019173 13 H 3.563755 3.320394 2.132645 3.050992 4.613391 14 H 3.821175 3.283915 2.152403 3.376005 4.894246 15 C 3.144105 2.998708 2.327955 2.838926 3.871605 16 C 3.677883 3.897776 3.986964 3.734034 3.792827 17 C 2.823983 2.273205 3.025059 3.170232 3.418338 18 H 3.958911 3.695104 2.520273 3.451743 4.803716 19 H 4.741243 4.809916 4.888647 4.789678 4.857014 20 H 3.733040 4.268196 4.370259 3.801459 3.570735 21 H 3.471618 2.508470 3.696667 3.983789 4.093663 22 O 3.066352 2.896887 3.890911 3.595131 3.214528 23 O 3.518717 3.817272 2.970906 3.074661 3.950012 6 7 8 9 10 6 H 0.000000 7 H 4.888696 0.000000 8 H 4.269621 2.453263 0.000000 9 C 2.220002 3.540120 3.993608 0.000000 10 H 2.602502 4.174300 4.458242 1.097896 0.000000 11 H 2.495069 4.252621 4.943616 1.097008 1.746987 12 C 3.537123 2.216962 3.496340 1.556782 2.179569 13 H 4.261288 2.567272 3.907715 2.180869 2.282570 14 H 4.162877 2.517172 4.279808 2.204099 2.934217 15 C 3.729857 2.738892 3.439868 3.235097 4.298561 16 C 4.247409 4.388478 3.900576 4.827367 5.807817 17 C 2.667530 3.772167 3.926209 2.848062 3.894600 18 H 4.477426 2.640043 4.063360 3.496087 4.538995 19 H 5.065012 5.193637 4.952647 5.641469 6.668428 20 H 4.584884 4.748798 3.707716 5.382979 6.265046 21 H 2.628853 4.483001 4.854736 2.778019 3.778293 22 O 3.007715 4.592532 4.078137 3.941719 4.881166 23 O 4.488518 3.135900 3.242490 4.390721 5.393004 11 12 13 14 15 11 H 0.000000 12 C 2.202051 0.000000 13 H 2.855443 1.097792 0.000000 14 H 2.346887 1.098062 1.743480 0.000000 15 C 3.434121 2.842664 3.889422 2.748774 0.000000 16 C 5.063660 4.823307 5.846500 4.945898 2.243187 17 C 2.863673 3.167083 4.254444 3.232311 1.384455 18 H 3.555960 2.767342 3.722581 2.287744 1.080547 19 H 5.713332 5.625109 6.678670 5.573688 2.852087 20 H 5.772667 5.397003 6.344620 5.684843 3.093630 21 H 2.388786 3.392455 4.441256 3.298788 2.208956 22 O 4.061961 4.358759 5.409992 4.559620 2.259995 23 O 4.726112 3.953437 4.914447 3.989811 1.390965 16 17 18 19 20 16 C 0.000000 17 C 2.244750 0.000000 18 H 3.162257 2.213901 0.000000 19 H 1.104703 2.860031 3.553057 0.000000 20 H 1.093603 3.093699 4.050569 1.806858 0.000000 21 H 3.159935 1.081344 2.688468 3.555989 4.049634 22 O 1.416844 1.395076 3.258597 2.071741 2.063332 23 O 1.425844 2.260390 2.112124 2.079556 2.064636 21 22 23 21 H 0.000000 22 O 2.112692 0.000000 23 O 3.257402 2.288462 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 -0.790894 -0.658985 1.484175 2 6 0 -1.058706 -1.357894 0.320420 3 6 0 -1.150566 1.371332 0.249765 4 6 0 -0.847035 0.750170 1.446627 5 1 0 -0.326064 -1.158760 2.329200 6 1 0 -0.887533 -2.432390 0.299730 7 1 0 -1.046589 2.452138 0.175492 8 1 0 -0.436614 1.328811 2.269427 9 6 0 -2.083914 -0.827719 -0.660536 10 1 0 -3.072919 -1.163290 -0.321953 11 1 0 -1.942094 -1.283817 -1.648103 12 6 0 -2.077589 0.725966 -0.758472 13 1 0 -3.093935 1.103762 -0.586835 14 1 0 -1.816660 1.056407 -1.772605 15 6 0 0.761764 0.693629 -0.891764 16 6 0 2.592920 0.000206 0.202732 17 6 0 0.752324 -0.690749 -0.880640 18 1 0 0.451432 1.345560 -1.695669 19 1 0 3.491713 0.002772 -0.439554 20 1 0 2.875830 0.004384 1.259099 21 1 0 0.445647 -1.342888 -1.686847 22 8 0 1.802187 -1.140999 -0.079829 23 8 0 1.793808 1.147446 -0.077074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9555275 0.9979421 0.9264420 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 649.1163556248 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 -0.023456 0.000282 0.008596 Ang= -2.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508288462 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 0.000077298 -0.000158306 -0.000083189 2 6 -0.000258079 -0.000374691 0.000365515 3 6 -0.000060293 0.000158340 0.000150163 4 6 -0.000112006 0.000176654 -0.000188075 5 1 -0.000011568 -0.000006927 -0.000021597 6 1 -0.000076680 0.000006616 0.000032194 7 1 0.000116730 -0.000011865 -0.000017432 8 1 0.000074020 -0.000008592 -0.000043163 9 6 -0.000121965 0.000245483 0.000059313 10 1 -0.000033705 -0.000006926 -0.000144461 11 1 0.000190038 0.000093658 -0.000020212 12 6 0.000226877 -0.000148156 -0.000157919 13 1 -0.000002569 -0.000116355 0.000233312 14 1 -0.000178843 -0.000007859 -0.000017202 15 6 0.000027425 -0.000410025 -0.000296933 16 6 -0.000251019 0.002337566 0.000009452 17 6 0.000210363 0.001223826 -0.000028414 18 1 -0.000029882 0.000050213 0.000088568 19 1 0.000097321 0.000440691 0.000049710 20 1 -0.000052515 -0.000157951 0.000020270 21 1 0.000055526 0.000035526 0.000073262 22 8 -0.000612931 -0.001322422 0.000147448 23 8 0.000726456 -0.002038500 -0.000210611 ------------------------------------------------------------------- Cartesian Forces: Max 0.002337566 RMS 0.000471490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001812471 RMS 0.000215979 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 7 8 9 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03848 0.00067 0.00212 0.00308 0.00480 Eigenvalues --- 0.01338 0.01438 0.01496 0.01597 0.02262 Eigenvalues --- 0.02427 0.02515 0.02793 0.03167 0.03519 Eigenvalues --- 0.03637 0.03984 0.04261 0.04649 0.05102 Eigenvalues --- 0.05138 0.05376 0.07023 0.07108 0.07369 Eigenvalues --- 0.07389 0.07830 0.08407 0.09104 0.09515 Eigenvalues --- 0.09929 0.10041 0.10478 0.11034 0.11675 Eigenvalues --- 0.11715 0.12618 0.14476 0.18510 0.18882 Eigenvalues --- 0.23679 0.25293 0.25701 0.25736 0.28460 Eigenvalues --- 0.29249 0.29736 0.30241 0.31290 0.31681 Eigenvalues --- 0.31841 0.32558 0.33706 0.35081 0.35083 Eigenvalues --- 0.35789 0.35868 0.37337 0.38575 0.38928 Eigenvalues --- 0.41351 0.41448 0.43662 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D82 1 0.57758 0.54767 -0.17225 0.17208 0.15830 D73 R17 D2 D31 D13 1 -0.15261 -0.12352 0.12011 -0.11591 -0.11406 RFO step: Lambda0=4.495825443D-06 Lambda=-1.90978199D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03356078 RMS(Int)= 0.00065712 Iteration 2 RMS(Cart)= 0.00082762 RMS(Int)= 0.00018149 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00018149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61474 -0.00014 0.00000 -0.00088 -0.00080 2.61394 R2 2.66597 0.00014 0.00000 -0.00069 -0.00051 2.66547 R3 2.05269 -0.00002 0.00000 0.00017 0.00017 2.05286 R4 2.05648 -0.00002 0.00000 -0.00008 -0.00008 2.05640 R5 2.86243 0.00008 0.00000 -0.00047 -0.00049 2.86194 R6 4.29573 0.00029 0.00000 0.04427 0.04428 4.34002 R7 2.61196 -0.00016 0.00000 0.00212 0.00222 2.61418 R8 2.05665 0.00000 0.00000 -0.00009 -0.00009 2.05656 R9 2.86118 -0.00002 0.00000 0.00077 0.00069 2.86187 R10 4.39920 0.00002 0.00000 -0.06076 -0.06081 4.33839 R11 2.05300 -0.00001 0.00000 -0.00015 -0.00015 2.05286 R12 2.07472 -0.00001 0.00000 -0.00013 -0.00013 2.07459 R13 2.07304 0.00000 0.00000 0.00074 0.00074 2.07378 R14 2.94189 -0.00018 0.00000 0.00022 0.00010 2.94199 R15 2.07453 0.00001 0.00000 0.00001 0.00001 2.07454 R16 2.07504 -0.00003 0.00000 -0.00094 -0.00094 2.07410 R17 2.61624 -0.00070 0.00000 -0.00110 -0.00123 2.61501 R18 2.04194 -0.00002 0.00000 0.00070 0.00070 2.04263 R19 2.62854 -0.00036 0.00000 0.00276 0.00271 2.63125 R20 2.08759 0.00005 0.00000 0.00009 0.00009 2.08768 R21 2.06661 0.00001 0.00000 0.00062 0.00062 2.06723 R22 2.67745 0.00118 0.00000 0.01056 0.01064 2.68809 R23 2.69446 -0.00181 0.00000 -0.01326 -0.01323 2.68122 R24 2.04344 -0.00009 0.00000 -0.00087 -0.00087 2.04257 R25 2.63631 0.00028 0.00000 -0.00388 -0.00387 2.63244 A1 2.06513 -0.00005 0.00000 0.00353 0.00334 2.06848 A2 2.09986 0.00000 0.00000 -0.00289 -0.00280 2.09706 A3 2.09128 0.00004 0.00000 -0.00043 -0.00032 2.09097 A4 2.07634 0.00000 0.00000 0.00067 0.00074 2.07708 A5 2.09311 -0.00001 0.00000 0.01004 0.00955 2.10266 A6 1.71322 -0.00011 0.00000 -0.01337 -0.01325 1.69997 A7 2.02610 0.00003 0.00000 -0.00141 -0.00125 2.02485 A8 1.72583 0.00011 0.00000 0.01007 0.01010 1.73594 A9 1.66526 -0.00005 0.00000 -0.01744 -0.01747 1.64780 A10 2.07649 0.00000 0.00000 -0.00043 -0.00040 2.07608 A11 2.11709 -0.00005 0.00000 -0.01024 -0.01079 2.10630 A12 1.68443 -0.00004 0.00000 0.01420 0.01434 1.69876 A13 2.02233 0.00007 0.00000 0.00115 0.00131 2.02364 A14 1.74889 0.00000 0.00000 -0.01044 -0.01038 1.73852 A15 1.62316 0.00000 0.00000 0.02000 0.01994 1.64310 A16 2.07222 0.00006 0.00000 -0.00291 -0.00308 2.06914 A17 2.09073 -0.00003 0.00000 -0.00010 -0.00001 2.09072 A18 2.09372 -0.00004 0.00000 0.00218 0.00226 2.09597 A19 1.87863 0.00000 0.00000 0.00527 0.00554 1.88417 A20 1.92835 0.00002 0.00000 -0.00482 -0.00449 1.92386 A21 1.96851 0.00002 0.00000 0.00185 0.00088 1.96939 A22 1.84108 0.00002 0.00000 -0.00206 -0.00220 1.83888 A23 1.90509 0.00001 0.00000 -0.00008 0.00023 1.90532 A24 1.93669 -0.00007 0.00000 -0.00017 0.00008 1.93677 A25 1.96708 0.00005 0.00000 0.00300 0.00197 1.96905 A26 1.89235 -0.00001 0.00000 -0.00652 -0.00620 1.88615 A27 1.91904 0.00003 0.00000 0.00327 0.00359 1.92264 A28 1.90695 -0.00006 0.00000 -0.00190 -0.00156 1.90539 A29 1.93842 -0.00004 0.00000 -0.00149 -0.00122 1.93720 A30 1.83468 0.00004 0.00000 0.00344 0.00329 1.83797 A31 1.85621 0.00006 0.00000 0.01258 0.01225 1.86846 A32 1.52403 -0.00003 0.00000 0.01995 0.02014 1.54417 A33 1.80011 -0.00007 0.00000 -0.01022 -0.01006 1.79006 A34 2.22348 0.00010 0.00000 -0.00501 -0.00532 2.21816 A35 1.90350 -0.00010 0.00000 -0.00303 -0.00307 1.90043 A36 2.03980 0.00003 0.00000 -0.00468 -0.00468 2.03512 A37 1.92957 -0.00002 0.00000 -0.00195 -0.00196 1.92761 A38 1.91770 0.00047 0.00000 0.00131 0.00134 1.91904 A39 1.91773 -0.00035 0.00000 0.00016 0.00021 1.91794 A40 1.91781 -0.00014 0.00000 -0.00626 -0.00625 1.91156 A41 1.90866 0.00019 0.00000 0.00586 0.00586 1.91451 A42 1.87146 -0.00015 0.00000 0.00100 0.00090 1.87236 A43 1.87879 0.00010 0.00000 -0.00936 -0.00974 1.86905 A44 1.56178 -0.00001 0.00000 -0.01447 -0.01434 1.54743 A45 1.77372 -0.00014 0.00000 0.01056 0.01087 1.78459 A46 2.21304 -0.00009 0.00000 0.00408 0.00397 2.21701 A47 1.89885 0.00010 0.00000 0.00364 0.00360 1.90246 A48 2.03394 0.00001 0.00000 0.00068 0.00068 2.03462 A49 1.84888 -0.00051 0.00000 -0.00081 -0.00097 1.84791 A50 1.84238 0.00067 0.00000 0.00892 0.00866 1.85104 D1 2.99781 -0.00003 0.00000 -0.00936 -0.00928 2.98853 D2 -0.59809 0.00004 0.00000 0.01297 0.01316 -0.58494 D3 1.16641 -0.00009 0.00000 -0.01328 -0.01333 1.15307 D4 0.10375 0.00000 0.00000 -0.01031 -0.01028 0.09347 D5 2.79103 0.00007 0.00000 0.01202 0.01216 2.80319 D6 -1.72766 -0.00006 0.00000 -0.01422 -0.01433 -1.74199 D7 -0.01308 0.00002 0.00000 0.00800 0.00799 -0.00510 D8 -2.90927 0.00004 0.00000 0.01145 0.01139 -2.89788 D9 2.88223 -0.00002 0.00000 0.00858 0.00861 2.89084 D10 -0.01396 0.00001 0.00000 0.01202 0.01202 -0.00194 D11 -1.47160 -0.00008 0.00000 -0.06850 -0.06849 -1.54009 D12 2.80968 -0.00012 0.00000 -0.06647 -0.06660 2.74309 D13 0.63090 -0.00005 0.00000 -0.06391 -0.06390 0.56699 D14 1.22827 -0.00002 0.00000 -0.04638 -0.04630 1.18197 D15 -0.77363 -0.00006 0.00000 -0.04435 -0.04441 -0.81804 D16 -2.95242 0.00000 0.00000 -0.04179 -0.04171 -2.99413 D17 3.01995 0.00008 0.00000 -0.04439 -0.04421 2.97574 D18 1.01805 0.00004 0.00000 -0.04236 -0.04232 0.97572 D19 -1.16074 0.00011 0.00000 -0.03980 -0.03963 -1.20037 D20 -0.95783 -0.00008 0.00000 -0.03071 -0.03058 -0.98840 D21 3.07850 -0.00001 0.00000 -0.02703 -0.02705 3.05145 D22 1.03614 0.00000 0.00000 -0.02545 -0.02544 1.01070 D23 -3.07265 -0.00008 0.00000 -0.03044 -0.03036 -3.10301 D24 0.96368 -0.00001 0.00000 -0.02676 -0.02683 0.93685 D25 -1.07868 0.00000 0.00000 -0.02518 -0.02522 -1.10390 D26 1.15963 -0.00012 0.00000 -0.02695 -0.02694 1.13269 D27 -1.08723 -0.00005 0.00000 -0.02327 -0.02341 -1.11064 D28 -3.12959 -0.00004 0.00000 -0.02169 -0.02180 3.13180 D29 -2.97970 0.00002 0.00000 -0.00732 -0.00739 -2.98709 D30 -0.08394 0.00000 0.00000 -0.01111 -0.01113 -0.09508 D31 0.56360 -0.00004 0.00000 0.01955 0.01933 0.58293 D32 -2.82383 -0.00006 0.00000 0.01577 0.01558 -2.80825 D33 -1.13862 0.00000 0.00000 -0.01110 -0.01100 -1.14961 D34 1.75714 -0.00003 0.00000 -0.01488 -0.01474 1.74240 D35 -0.47040 0.00000 0.00000 -0.06928 -0.06925 -0.53965 D36 1.64289 -0.00005 0.00000 -0.07425 -0.07422 1.56866 D37 -2.64330 0.00001 0.00000 -0.07201 -0.07183 -2.71513 D38 3.06115 -0.00004 0.00000 -0.04295 -0.04303 3.01811 D39 -1.10875 -0.00009 0.00000 -0.04791 -0.04800 -1.15675 D40 0.88825 -0.00004 0.00000 -0.04567 -0.04562 0.84264 D41 1.26590 -0.00005 0.00000 -0.04160 -0.04180 1.22409 D42 -2.90400 -0.00010 0.00000 -0.04656 -0.04677 -2.95077 D43 -0.90700 -0.00005 0.00000 -0.04432 -0.04438 -0.95138 D44 1.03494 -0.00008 0.00000 -0.03100 -0.03112 1.00382 D45 -3.00885 0.00003 0.00000 -0.02741 -0.02730 -3.03615 D46 -0.96711 0.00005 0.00000 -0.02816 -0.02809 -0.99520 D47 -3.13535 -0.00009 0.00000 -0.03002 -0.03013 3.11770 D48 -0.89596 0.00001 0.00000 -0.02642 -0.02631 -0.92227 D49 1.14578 0.00003 0.00000 -0.02717 -0.02710 1.11869 D50 -1.09398 -0.00002 0.00000 -0.02584 -0.02589 -1.11987 D51 1.14541 0.00008 0.00000 -0.02224 -0.02207 1.12334 D52 -3.09603 0.00010 0.00000 -0.02299 -0.02286 -3.11889 D53 -0.10340 0.00005 0.00000 0.08494 0.08496 -0.01843 D54 -2.20834 0.00008 0.00000 0.09254 0.09260 -2.11574 D55 2.05883 0.00009 0.00000 0.09034 0.09023 2.14907 D56 1.98387 0.00008 0.00000 0.09269 0.09266 2.07653 D57 -0.12107 0.00010 0.00000 0.10029 0.10030 -0.02078 D58 -2.13708 0.00011 0.00000 0.09809 0.09793 -2.03915 D59 -2.27763 0.00007 0.00000 0.09004 0.09017 -2.18746 D60 1.90061 0.00009 0.00000 0.09764 0.09780 1.99841 D61 -0.11540 0.00011 0.00000 0.09544 0.09544 -0.01996 D62 -0.04550 0.00007 0.00000 0.03650 0.03656 -0.00894 D63 1.75341 0.00009 0.00000 0.01120 0.01110 1.76450 D64 -1.95437 0.00014 0.00000 0.02710 0.02705 -1.92732 D65 -1.78002 0.00001 0.00000 0.00178 0.00195 -1.77807 D66 0.01889 0.00004 0.00000 -0.02352 -0.02352 -0.00462 D67 2.59430 0.00008 0.00000 -0.00762 -0.00756 2.58674 D68 1.88504 -0.00003 0.00000 0.02946 0.02950 1.91454 D69 -2.59924 -0.00001 0.00000 0.00416 0.00403 -2.59521 D70 -0.02383 0.00004 0.00000 0.02006 0.01999 -0.00385 D71 2.18078 0.00011 0.00000 -0.02131 -0.02162 2.15917 D72 0.21309 0.00012 0.00000 -0.02949 -0.02950 0.18359 D73 -2.46710 0.00004 0.00000 -0.00491 -0.00493 -2.47202 D74 -1.77621 0.00015 0.00000 -0.02032 -0.02028 -1.79648 D75 2.38019 -0.00004 0.00000 -0.01466 -0.01466 2.36553 D76 0.30741 -0.00010 0.00000 -0.01881 -0.01874 0.28867 D77 1.76257 0.00025 0.00000 0.03190 0.03188 1.79446 D78 -2.39971 0.00013 0.00000 0.03333 0.03335 -2.36636 D79 -0.32102 -0.00003 0.00000 0.02965 0.02962 -0.29140 D80 -2.15609 0.00004 0.00000 0.00455 0.00474 -2.15135 D81 -0.17709 0.00012 0.00000 0.00028 0.00021 -0.17688 D82 2.46371 0.00012 0.00000 0.01546 0.01536 2.47908 Item Value Threshold Converged? Maximum Force 0.001812 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.164576 0.001800 NO RMS Displacement 0.033541 0.001200 NO Predicted change in Energy=-1.088441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.216354 1.554620 0.074769 2 6 0 -3.538352 0.893411 -1.096756 3 6 0 -3.544600 3.625464 -1.096708 4 6 0 -3.222710 2.965111 0.075478 5 1 0 -2.748564 1.016376 0.894263 6 1 0 -3.397599 -0.184321 -1.150235 7 1 0 -3.411454 4.704395 -1.147155 8 1 0 -2.761307 3.506485 0.896529 9 6 0 -4.554812 1.478912 -2.054686 10 1 0 -5.548733 1.124684 -1.751589 11 1 0 -4.399042 1.078634 -3.064537 12 6 0 -4.548321 3.035696 -2.065333 13 1 0 -5.545217 3.402262 -1.787862 14 1 0 -4.369097 3.421255 -3.077199 15 6 0 -1.720727 2.956619 -2.320119 16 6 0 0.140955 2.256647 -1.276597 17 6 0 -1.722942 1.572843 -2.328503 18 1 0 -2.048047 3.613842 -3.113401 19 1 0 1.036017 2.262721 -1.924135 20 1 0 0.432215 2.246855 -0.222198 21 1 0 -2.056305 0.927339 -3.128814 22 8 0 -0.655728 1.112882 -1.560377 23 8 0 -0.654781 3.400921 -1.542222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383239 0.000000 3 C 2.401770 2.732060 0.000000 4 C 1.410505 2.401188 1.383366 0.000000 5 H 1.086326 2.145469 3.377126 2.166285 0.000000 6 H 2.134808 1.088199 3.812995 3.384063 2.458229 7 H 3.384116 3.813429 1.088285 2.134377 4.267118 8 H 2.166133 3.377149 2.144924 1.086325 2.490143 9 C 2.516303 1.514475 2.558502 2.919055 3.488950 10 H 2.993396 2.126952 3.270981 3.483637 3.853986 11 H 3.388297 2.155750 3.329979 3.847369 4.289527 12 C 2.923655 2.558821 1.514436 2.518988 4.009487 13 H 3.508102 3.286255 2.128375 3.009514 4.550551 14 H 3.840318 3.316970 2.154957 3.385505 4.917528 15 C 3.152457 3.009519 2.295779 2.827527 3.892716 16 C 3.686537 3.927856 3.935649 3.693815 3.821024 17 C 2.829546 2.296638 3.008157 3.157030 3.427503 18 H 3.971117 3.699813 2.511346 3.459717 4.826896 19 H 4.751809 4.846073 4.850129 4.756949 4.880553 20 H 3.725511 4.285098 4.298882 3.736707 3.588581 21 H 3.464411 2.515328 3.691118 3.972468 4.083172 22 O 3.070120 2.927906 3.856635 3.563168 3.227155 23 O 3.547554 3.847210 2.932568 3.066128 4.000804 6 7 8 9 10 6 H 0.000000 7 H 4.888737 0.000000 8 H 4.268039 2.456486 0.000000 9 C 2.218900 3.540426 4.004670 0.000000 10 H 2.588919 4.212794 4.522748 1.097827 0.000000 11 H 2.502498 4.218747 4.926122 1.097399 1.745779 12 C 3.539785 2.218124 3.491087 1.556834 2.179731 13 H 4.228760 2.580503 3.868717 2.179764 2.277870 14 H 4.202044 2.507708 4.287513 2.202889 2.902245 15 C 3.747803 2.699837 3.425198 3.207197 4.281687 16 C 4.300658 4.315997 3.835061 4.822917 5.820611 17 C 2.698225 3.748769 3.901026 2.846628 3.894915 18 H 4.483453 2.629508 4.074286 3.458710 4.506135 19 H 5.122879 5.132783 4.891090 5.647015 6.684597 20 H 4.630264 4.654980 3.610650 5.368258 6.274556 21 H 2.636215 4.475439 4.832433 2.774982 3.759355 22 O 3.060850 4.545739 4.024820 3.947300 4.896754 23 O 4.531077 3.074795 3.224298 4.378011 5.401468 11 12 13 14 15 11 H 0.000000 12 C 2.202449 0.000000 13 H 2.888402 1.097799 0.000000 14 H 2.342846 1.097565 1.745282 0.000000 15 C 3.354751 2.840151 3.886980 2.793371 0.000000 16 C 5.019563 4.818541 5.822918 4.993901 2.246054 17 C 2.819131 3.192486 4.271868 3.313504 1.383803 18 H 3.457867 2.772016 3.745934 2.329308 1.080915 19 H 5.678243 5.639349 6.680551 5.646858 2.870180 20 H 5.725790 5.368907 6.286172 5.708138 3.088721 21 H 2.348497 3.433119 4.482846 3.401660 2.210108 22 O 4.034361 4.370867 5.403713 4.628006 2.260707 23 O 4.661539 3.945464 4.896601 4.019043 1.392397 16 17 18 19 20 16 C 0.000000 17 C 2.246821 0.000000 18 H 3.163472 2.210754 0.000000 19 H 1.104753 2.872507 3.570900 0.000000 20 H 1.093931 3.087963 4.047148 1.805941 0.000000 21 H 3.166342 1.080882 2.686560 3.577283 4.047502 22 O 1.422475 1.393028 3.256568 2.077607 2.064035 23 O 1.418843 2.258555 2.110718 2.073682 2.062981 21 22 23 21 H 0.000000 22 O 2.110933 0.000000 23 O 3.255787 2.288111 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 -0.808206 -0.698891 1.469215 2 6 0 -1.096675 -1.365195 0.291855 3 6 0 -1.104098 1.366830 0.280207 4 6 0 -0.815186 0.711586 1.463797 5 1 0 -0.363536 -1.233431 2.303865 6 1 0 -0.954002 -2.443065 0.246920 7 1 0 -0.970043 2.445612 0.228995 8 1 0 -0.377410 1.256659 2.295271 9 6 0 -2.085903 -0.784283 -0.696883 10 1 0 -3.087842 -1.137781 -0.420509 11 1 0 -1.901477 -1.188716 -1.700231 12 6 0 -2.079784 0.772445 -0.713906 13 1 0 -3.084282 1.139627 -0.466271 14 1 0 -1.872195 1.153847 -1.721918 15 6 0 0.753916 0.693852 -0.888332 16 6 0 2.585658 -0.000705 0.210335 17 6 0 0.752535 -0.689948 -0.890941 18 1 0 0.448868 1.347555 -1.693314 19 1 0 3.498664 0.003139 -0.411666 20 1 0 2.847001 -0.005906 1.272578 21 1 0 0.442206 -1.338993 -1.697626 22 8 0 1.797807 -1.146090 -0.091025 23 8 0 1.797256 1.142004 -0.082497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547527 1.0000115 0.9282417 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 649.3604736668 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.011838 -0.000777 0.004303 Ang= -1.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508376648 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.000023026 0.000044564 0.000019667 2 6 0.000089948 0.000171964 -0.000141667 3 6 0.000082703 -0.000114327 -0.000038489 4 6 0.000019673 -0.000023735 0.000048273 5 1 0.000004126 0.000004261 0.000006753 6 1 -0.000029555 -0.000013081 0.000021106 7 1 0.000007236 -0.000003833 -0.000022221 8 1 -0.000022624 0.000007707 0.000014261 9 6 0.000059392 -0.000129727 -0.000000040 10 1 -0.000001849 -0.000051810 -0.000040745 11 1 0.000015613 -0.000019072 0.000011630 12 6 -0.000062780 0.000110141 0.000060886 13 1 0.000017253 0.000035606 -0.000010814 14 1 -0.000019941 0.000047058 0.000003133 15 6 -0.000077621 0.000082782 0.000035404 16 6 0.000202481 -0.001182532 0.000000946 17 6 -0.000047121 -0.000514260 0.000057817 18 1 -0.000030963 -0.000033253 -0.000029139 19 1 -0.000016121 -0.000246631 -0.000012874 20 1 -0.000000139 0.000094337 0.000002060 21 1 0.000016946 -0.000015458 -0.000048308 22 8 0.000240511 0.000689356 -0.000062883 23 8 -0.000424142 0.001059942 0.000125245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182532 RMS 0.000234468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942375 RMS 0.000108014 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 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03843 0.00064 0.00163 0.00322 0.00485 Eigenvalues --- 0.01337 0.01437 0.01494 0.01598 0.02263 Eigenvalues --- 0.02430 0.02512 0.02795 0.03164 0.03520 Eigenvalues --- 0.03620 0.03984 0.04261 0.04643 0.05102 Eigenvalues --- 0.05140 0.05380 0.07013 0.07108 0.07370 Eigenvalues --- 0.07386 0.07838 0.08408 0.09110 0.09520 Eigenvalues --- 0.09997 0.10081 0.10480 0.11092 0.11677 Eigenvalues --- 0.11715 0.12631 0.14485 0.18556 0.18899 Eigenvalues --- 0.23961 0.25302 0.25728 0.25837 0.28473 Eigenvalues --- 0.29329 0.29739 0.30243 0.31292 0.31683 Eigenvalues --- 0.31862 0.32566 0.33714 0.35081 0.35083 Eigenvalues --- 0.35790 0.35868 0.37397 0.38575 0.38943 Eigenvalues --- 0.41363 0.41478 0.43667 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D82 1 0.57049 0.55560 0.17181 -0.17156 0.15762 D73 R17 D2 D31 D35 1 -0.15479 -0.12333 0.11923 -0.11628 0.11247 RFO step: Lambda0=8.976260189D-07 Lambda=-1.71242677D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00830524 RMS(Int)= 0.00004154 Iteration 2 RMS(Cart)= 0.00005150 RMS(Int)= 0.00001104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61394 0.00005 0.00000 -0.00020 -0.00020 2.61374 R2 2.66547 -0.00004 0.00000 0.00040 0.00040 2.66587 R3 2.05286 0.00001 0.00000 0.00000 0.00000 2.05286 R4 2.05640 0.00001 0.00000 0.00014 0.00014 2.05654 R5 2.86194 -0.00006 0.00000 -0.00027 -0.00027 2.86167 R6 4.34002 -0.00011 0.00000 0.00023 0.00023 4.34025 R7 2.61418 0.00002 0.00000 -0.00083 -0.00083 2.61335 R8 2.05656 0.00000 0.00000 -0.00008 -0.00008 2.05649 R9 2.86187 -0.00001 0.00000 -0.00024 -0.00024 2.86163 R10 4.33839 -0.00007 0.00000 0.00587 0.00587 4.34426 R11 2.05286 0.00001 0.00000 0.00003 0.00003 2.05289 R12 2.07459 0.00001 0.00000 -0.00002 -0.00002 2.07458 R13 2.07378 0.00000 0.00000 0.00018 0.00018 2.07397 R14 2.94199 0.00013 0.00000 0.00067 0.00067 2.94266 R15 2.07454 -0.00001 0.00000 0.00006 0.00006 2.07460 R16 2.07410 0.00001 0.00000 -0.00015 -0.00015 2.07395 R17 2.61501 0.00026 0.00000 -0.00012 -0.00013 2.61488 R18 2.04263 0.00001 0.00000 -0.00010 -0.00010 2.04253 R19 2.63125 0.00021 0.00000 0.00069 0.00069 2.63194 R20 2.08768 -0.00001 0.00000 -0.00010 -0.00010 2.08758 R21 2.06723 0.00000 0.00000 -0.00008 -0.00008 2.06715 R22 2.68809 -0.00059 0.00000 -0.00349 -0.00348 2.68461 R23 2.68122 0.00094 0.00000 0.00525 0.00525 2.68648 R24 2.04257 0.00004 0.00000 0.00012 0.00012 2.04269 R25 2.63244 -0.00016 0.00000 -0.00071 -0.00072 2.63172 A1 2.06848 0.00002 0.00000 0.00025 0.00024 2.06872 A2 2.09706 0.00000 0.00000 -0.00055 -0.00055 2.09651 A3 2.09097 -0.00002 0.00000 -0.00016 -0.00015 2.09082 A4 2.07708 -0.00001 0.00000 -0.00086 -0.00086 2.07622 A5 2.10266 0.00002 0.00000 0.00238 0.00237 2.10503 A6 1.69997 0.00003 0.00000 0.00003 0.00004 1.70000 A7 2.02485 -0.00002 0.00000 -0.00104 -0.00102 2.02383 A8 1.73594 -0.00003 0.00000 0.00161 0.00162 1.73755 A9 1.64780 0.00002 0.00000 -0.00274 -0.00276 1.64504 A10 2.07608 0.00000 0.00000 0.00085 0.00085 2.07694 A11 2.10630 0.00003 0.00000 -0.00119 -0.00121 2.10510 A12 1.69876 0.00002 0.00000 0.00046 0.00046 1.69923 A13 2.02364 -0.00003 0.00000 0.00045 0.00046 2.02410 A14 1.73852 -0.00001 0.00000 -0.00234 -0.00233 1.73618 A15 1.64310 0.00000 0.00000 0.00154 0.00153 1.64463 A16 2.06914 -0.00003 0.00000 -0.00032 -0.00034 2.06880 A17 2.09072 0.00002 0.00000 0.00020 0.00021 2.09093 A18 2.09597 0.00001 0.00000 0.00064 0.00065 2.09663 A19 1.88417 0.00000 0.00000 0.00101 0.00103 1.88519 A20 1.92386 -0.00001 0.00000 -0.00081 -0.00079 1.92307 A21 1.96939 -0.00003 0.00000 -0.00034 -0.00040 1.96898 A22 1.83888 -0.00002 0.00000 -0.00082 -0.00083 1.83805 A23 1.90532 0.00001 0.00000 0.00050 0.00052 1.90584 A24 1.93677 0.00004 0.00000 0.00047 0.00049 1.93725 A25 1.96905 -0.00002 0.00000 0.00024 0.00019 1.96924 A26 1.88615 -0.00001 0.00000 -0.00114 -0.00112 1.88503 A27 1.92264 -0.00001 0.00000 0.00044 0.00046 1.92310 A28 1.90539 0.00003 0.00000 0.00036 0.00038 1.90577 A29 1.93720 0.00002 0.00000 0.00004 0.00006 1.93726 A30 1.83797 -0.00002 0.00000 -0.00001 -0.00002 1.83794 A31 1.86846 0.00000 0.00000 -0.00036 -0.00038 1.86808 A32 1.54417 0.00001 0.00000 -0.00039 -0.00038 1.54379 A33 1.79006 -0.00002 0.00000 -0.00349 -0.00347 1.78658 A34 2.21816 -0.00004 0.00000 0.00012 0.00011 2.21827 A35 1.90043 0.00005 0.00000 0.00161 0.00161 1.90204 A36 2.03512 -0.00001 0.00000 0.00034 0.00034 2.03546 A37 1.92761 0.00001 0.00000 0.00048 0.00048 1.92809 A38 1.91904 -0.00023 0.00000 -0.00092 -0.00092 1.91812 A39 1.91794 0.00023 0.00000 0.00084 0.00084 1.91878 A40 1.91156 0.00008 0.00000 0.00185 0.00184 1.91341 A41 1.91451 -0.00011 0.00000 -0.00226 -0.00227 1.91225 A42 1.87236 0.00003 0.00000 0.00000 0.00001 1.87236 A43 1.86905 -0.00005 0.00000 -0.00004 -0.00007 1.86898 A44 1.54743 0.00002 0.00000 -0.00143 -0.00142 1.54601 A45 1.78459 0.00004 0.00000 0.00309 0.00310 1.78769 A46 2.21701 0.00003 0.00000 0.00002 0.00001 2.21703 A47 1.90246 -0.00003 0.00000 -0.00098 -0.00097 1.90148 A48 2.03462 0.00000 0.00000 0.00034 0.00034 2.03496 A49 1.84791 0.00027 0.00000 0.00175 0.00174 1.84965 A50 1.85104 -0.00034 0.00000 -0.00235 -0.00236 1.84869 D1 2.98853 0.00001 0.00000 -0.00031 -0.00031 2.98821 D2 -0.58494 -0.00002 0.00000 0.00070 0.00071 -0.58423 D3 1.15307 0.00002 0.00000 -0.00198 -0.00199 1.15108 D4 0.09347 0.00001 0.00000 0.00177 0.00177 0.09524 D5 2.80319 -0.00002 0.00000 0.00278 0.00279 2.80598 D6 -1.74199 0.00002 0.00000 0.00010 0.00009 -1.74190 D7 -0.00510 0.00001 0.00000 0.00661 0.00661 0.00151 D8 -2.89788 0.00000 0.00000 0.00417 0.00417 -2.89371 D9 2.89084 0.00001 0.00000 0.00448 0.00448 2.89532 D10 -0.00194 0.00000 0.00000 0.00204 0.00204 0.00011 D11 -1.54009 -0.00001 0.00000 -0.01581 -0.01581 -1.55590 D12 2.74309 0.00002 0.00000 -0.01497 -0.01498 2.72811 D13 0.56699 -0.00001 0.00000 -0.01471 -0.01471 0.55228 D14 1.18197 -0.00003 0.00000 -0.01482 -0.01481 1.16716 D15 -0.81804 -0.00001 0.00000 -0.01398 -0.01398 -0.83202 D16 -2.99413 -0.00003 0.00000 -0.01372 -0.01372 -3.00785 D17 2.97574 -0.00006 0.00000 -0.01462 -0.01461 2.96113 D18 0.97572 -0.00003 0.00000 -0.01378 -0.01378 0.96195 D19 -1.20037 -0.00006 0.00000 -0.01352 -0.01351 -1.21388 D20 -0.98840 0.00002 0.00000 -0.00847 -0.00847 -0.99688 D21 3.05145 -0.00001 0.00000 -0.00794 -0.00794 3.04351 D22 1.01070 -0.00002 0.00000 -0.00822 -0.00823 1.00248 D23 -3.10301 0.00002 0.00000 -0.00798 -0.00799 -3.11100 D24 0.93685 0.00000 0.00000 -0.00746 -0.00746 0.92938 D25 -1.10390 -0.00001 0.00000 -0.00774 -0.00775 -1.11165 D26 1.13269 0.00004 0.00000 -0.00657 -0.00659 1.12610 D27 -1.11064 0.00002 0.00000 -0.00605 -0.00606 -1.11670 D28 3.13180 0.00001 0.00000 -0.00633 -0.00635 3.12545 D29 -2.98709 -0.00001 0.00000 -0.00007 -0.00008 -2.98716 D30 -0.09508 0.00001 0.00000 0.00230 0.00230 -0.09277 D31 0.58293 0.00001 0.00000 -0.00047 -0.00048 0.58245 D32 -2.80825 0.00002 0.00000 0.00191 0.00190 -2.80635 D33 -1.14961 0.00000 0.00000 -0.00231 -0.00230 -1.15191 D34 1.74240 0.00001 0.00000 0.00007 0.00008 1.74247 D35 -0.53965 -0.00003 0.00000 -0.01355 -0.01355 -0.55320 D36 1.56866 0.00000 0.00000 -0.01371 -0.01372 1.55495 D37 -2.71513 -0.00003 0.00000 -0.01412 -0.01412 -2.72925 D38 3.01811 -0.00002 0.00000 -0.01404 -0.01404 3.00407 D39 -1.15675 0.00001 0.00000 -0.01421 -0.01421 -1.17097 D40 0.84264 -0.00002 0.00000 -0.01462 -0.01462 0.82802 D41 1.22409 0.00000 0.00000 -0.01228 -0.01228 1.21181 D42 -2.95077 0.00003 0.00000 -0.01245 -0.01245 -2.96323 D43 -0.95138 -0.00001 0.00000 -0.01286 -0.01286 -0.96424 D44 1.00382 0.00002 0.00000 -0.00841 -0.00841 0.99541 D45 -3.03615 -0.00002 0.00000 -0.00851 -0.00851 -3.04466 D46 -0.99520 -0.00003 0.00000 -0.00854 -0.00854 -1.00373 D47 3.11770 0.00002 0.00000 -0.00799 -0.00798 3.10973 D48 -0.92227 -0.00002 0.00000 -0.00808 -0.00808 -0.93035 D49 1.11869 -0.00002 0.00000 -0.00811 -0.00811 1.11058 D50 -1.11987 -0.00001 0.00000 -0.00757 -0.00755 -1.12742 D51 1.12334 -0.00005 0.00000 -0.00767 -0.00765 1.11569 D52 -3.11889 -0.00006 0.00000 -0.00770 -0.00768 -3.12657 D53 -0.01843 0.00001 0.00000 0.01942 0.01941 0.00098 D54 -2.11574 0.00001 0.00000 0.02044 0.02045 -2.09530 D55 2.14907 0.00000 0.00000 0.02022 0.02021 2.16928 D56 2.07653 0.00001 0.00000 0.02081 0.02081 2.09734 D57 -0.02078 0.00000 0.00000 0.02184 0.02184 0.00106 D58 -2.03915 -0.00001 0.00000 0.02162 0.02161 -2.01755 D59 -2.18746 0.00002 0.00000 0.02038 0.02039 -2.16707 D60 1.99841 0.00001 0.00000 0.02141 0.02142 2.01983 D61 -0.01996 0.00000 0.00000 0.02119 0.02119 0.00122 D62 -0.00894 0.00000 0.00000 0.00986 0.00986 0.00092 D63 1.76450 0.00000 0.00000 0.00792 0.00791 1.77241 D64 -1.92732 -0.00001 0.00000 0.00677 0.00676 -1.92056 D65 -1.77807 0.00000 0.00000 0.01063 0.01064 -1.76743 D66 -0.00462 0.00000 0.00000 0.00869 0.00869 0.00407 D67 2.58674 -0.00001 0.00000 0.00754 0.00754 2.59428 D68 1.91454 -0.00001 0.00000 0.00641 0.00641 1.92095 D69 -2.59521 -0.00001 0.00000 0.00447 0.00446 -2.59075 D70 -0.00385 -0.00001 0.00000 0.00332 0.00332 -0.00053 D71 2.15917 -0.00004 0.00000 -0.00447 -0.00448 2.15469 D72 0.18359 -0.00004 0.00000 -0.00306 -0.00305 0.18054 D73 -2.47202 -0.00003 0.00000 -0.00664 -0.00664 -2.47867 D74 -1.79648 -0.00010 0.00000 0.00070 0.00070 -1.79579 D75 2.36553 -0.00001 0.00000 -0.00050 -0.00050 2.36504 D76 0.28867 0.00006 0.00000 0.00119 0.00119 0.28986 D77 1.79446 -0.00013 0.00000 0.00072 0.00072 1.79517 D78 -2.36636 -0.00004 0.00000 0.00040 0.00039 -2.36597 D79 -0.29140 0.00001 0.00000 0.00136 0.00135 -0.29005 D80 -2.15135 -0.00002 0.00000 -0.00401 -0.00400 -2.15534 D81 -0.17688 -0.00007 0.00000 -0.00299 -0.00299 -0.17988 D82 2.47908 -0.00006 0.00000 -0.00406 -0.00407 2.47501 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.038852 0.001800 NO RMS Displacement 0.008306 0.001200 NO Predicted change in Energy=-8.194224D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.220400 1.554072 0.075497 2 6 0 -3.541811 0.893910 -1.096654 3 6 0 -3.542324 3.625800 -1.095284 4 6 0 -3.219784 2.964789 0.075834 5 1 0 -2.756134 1.013880 0.895713 6 1 0 -3.405547 -0.184558 -1.148380 7 1 0 -3.404500 4.704010 -1.147677 8 1 0 -2.754983 3.504295 0.896219 9 6 0 -4.551087 1.481467 -2.060676 10 1 0 -5.546635 1.119749 -1.772148 11 1 0 -4.381964 1.089223 -3.071636 12 6 0 -4.551848 3.038657 -2.059263 13 1 0 -5.547475 3.398813 -1.769011 14 1 0 -4.384348 3.432903 -3.069705 15 6 0 -1.721095 2.951237 -2.325306 16 6 0 0.141707 2.259579 -1.277118 17 6 0 -1.721370 1.567504 -2.324406 18 1 0 -2.053977 3.602731 -3.120924 19 1 0 1.036681 2.258735 -1.924717 20 1 0 0.432523 2.260636 -0.222594 21 1 0 -2.051610 0.916125 -3.121334 22 8 0 -0.654725 1.115611 -1.551404 23 8 0 -0.654798 3.404481 -1.552414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383133 0.000000 3 C 2.401336 2.731890 0.000000 4 C 1.410717 2.401452 1.382926 0.000000 5 H 1.086326 2.145043 3.377023 2.166384 0.000000 6 H 2.134242 1.088272 3.813181 3.384020 2.456890 7 H 3.384103 3.812914 1.088245 2.134475 4.267654 8 H 2.166464 3.377092 2.144937 1.086342 2.490415 9 C 2.517783 1.514331 2.558856 2.921863 3.490090 10 H 3.002299 2.127584 3.279588 3.497634 3.862070 11 H 3.386704 2.155123 3.323430 3.843823 4.288223 12 C 2.921292 2.558658 1.514309 2.517635 4.007018 13 H 3.495792 3.278611 2.127455 3.001662 4.536545 14 H 3.844096 3.324046 2.155123 3.386703 4.922123 15 C 3.156555 3.009517 2.298883 2.830499 3.898670 16 C 3.692028 3.932674 3.933409 3.691534 3.830202 17 C 2.829630 2.296761 3.010514 3.155757 3.427303 18 H 3.971731 3.694459 2.513747 3.461984 4.829963 19 H 4.756064 4.848817 4.850166 4.755861 4.887734 20 H 3.732551 4.292697 4.292396 3.731519 3.601742 21 H 3.463058 2.514064 3.697220 3.972850 4.079532 22 O 3.069486 2.931078 3.853222 3.556247 3.227175 23 O 3.557586 3.852989 2.931851 3.069800 4.015459 6 7 8 9 10 6 H 0.000000 7 H 4.888568 0.000000 8 H 4.267465 2.457376 0.000000 9 C 2.218149 3.540199 4.007624 0.000000 10 H 2.583517 4.222041 4.538674 1.097818 0.000000 11 H 2.504959 4.209957 4.921739 1.097497 1.745297 12 C 3.540173 2.218287 3.490045 1.557191 2.180423 13 H 4.220615 2.584945 3.861682 2.180384 2.279066 14 H 4.211361 2.503998 4.288179 2.203189 2.895729 15 C 3.749100 2.700533 3.428269 3.199861 4.277276 16 C 4.309686 4.309011 3.829298 4.820968 5.822500 17 C 2.699854 3.749038 3.897684 2.843283 3.890775 18 H 4.478976 2.632571 4.079036 3.443754 4.492555 19 H 5.128915 5.129059 4.887312 5.643207 6.682860 20 H 4.644010 4.642046 3.599809 5.368614 6.281168 21 H 2.633856 4.480368 4.830537 2.773444 3.751928 22 O 3.069185 4.538817 4.013447 3.946498 4.896890 23 O 4.539941 3.068134 3.227467 4.374629 5.403550 11 12 13 14 15 11 H 0.000000 12 C 2.203192 0.000000 13 H 2.896456 1.097831 0.000000 14 H 2.343682 1.097488 1.745231 0.000000 15 C 3.332316 2.844572 3.892426 2.806965 0.000000 16 C 5.005360 4.821636 5.822938 5.007518 2.246579 17 C 2.804615 3.200969 4.277995 3.335662 1.383734 18 H 3.426321 2.772123 3.751504 2.337112 1.080862 19 H 5.660821 5.644293 6.683947 5.663676 2.871473 20 H 5.715639 5.368670 6.280703 5.716861 3.088106 21 H 2.337302 3.447365 4.495952 3.431982 2.210109 22 O 4.025434 4.375340 5.403645 4.645984 2.259556 23 O 4.643299 3.946862 4.897472 4.026478 1.392760 16 17 18 19 20 16 C 0.000000 17 C 2.246516 0.000000 18 H 3.166181 2.210705 0.000000 19 H 1.104701 2.871306 3.576228 0.000000 20 H 1.093890 3.088252 4.047742 1.806165 0.000000 21 H 3.164908 1.080947 2.686607 3.573799 4.047384 22 O 1.420633 1.392649 3.256849 2.075319 2.063716 23 O 1.421622 2.260096 2.111215 2.076643 2.063751 21 22 23 21 H 0.000000 22 O 2.110868 0.000000 23 O 3.256457 2.288870 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 -0.813228 -0.705319 1.466756 2 6 0 -1.100782 -1.365869 0.286060 3 6 0 -1.101625 1.366020 0.286587 4 6 0 -0.812773 0.705399 1.466683 5 1 0 -0.372647 -1.245211 2.300128 6 1 0 -0.962973 -2.444337 0.238595 7 1 0 -0.962469 2.444231 0.237846 8 1 0 -0.371777 1.245204 2.299912 9 6 0 -2.082025 -0.778718 -0.706720 10 1 0 -3.085408 -1.140464 -0.446787 11 1 0 -1.883903 -1.171246 -1.712289 12 6 0 -2.082992 0.778472 -0.705802 13 1 0 -3.086581 1.138600 -0.444366 14 1 0 -1.886591 1.172434 -1.711138 15 6 0 0.754242 0.691299 -0.890432 16 6 0 2.586254 0.000171 0.211019 17 6 0 0.754089 -0.692434 -0.889121 18 1 0 0.444271 1.342516 -1.695477 19 1 0 3.499453 -0.000764 -0.410616 20 1 0 2.846672 0.001578 1.273457 21 1 0 0.446936 -1.344089 -1.695004 22 8 0 1.798148 -1.143971 -0.085675 23 8 0 1.797859 1.144898 -0.087380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539713 0.9995276 0.9278668 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 649.2591538574 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001459 0.000184 0.000171 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508382714 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000051693 0.000028779 -0.000015099 2 6 -0.000056788 -0.000051849 0.000072430 3 6 0.000008358 0.000035218 -0.000082148 4 6 -0.000022593 -0.000041461 0.000053432 5 1 -0.000001690 -0.000001995 0.000002339 6 1 0.000024330 0.000002975 -0.000025197 7 1 -0.000026831 0.000007090 0.000036990 8 1 0.000003918 -0.000008015 -0.000004017 9 6 0.000004000 0.000049671 -0.000011996 10 1 0.000001693 0.000014010 0.000002781 11 1 0.000002448 0.000008871 -0.000006904 12 6 -0.000029202 -0.000014536 -0.000012954 13 1 -0.000005848 -0.000011771 0.000000708 14 1 0.000007519 -0.000015589 -0.000006971 15 6 0.000053680 0.000094633 0.000090606 16 6 -0.000095356 0.000296107 -0.000037108 17 6 0.000053851 0.000047648 -0.000140229 18 1 0.000045244 -0.000006951 -0.000022242 19 1 -0.000018788 0.000090530 -0.000004233 20 1 0.000028754 -0.000037427 -0.000004899 21 1 -0.000047354 -0.000017380 0.000036212 22 8 -0.000064218 -0.000157863 0.000122317 23 8 0.000083180 -0.000310695 -0.000043816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310695 RMS 0.000070803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267530 RMS 0.000032807 Search for a saddle point. Step number 17 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03843 0.00045 0.00195 0.00350 0.00506 Eigenvalues --- 0.01338 0.01437 0.01493 0.01598 0.02264 Eigenvalues --- 0.02429 0.02512 0.02785 0.03160 0.03519 Eigenvalues --- 0.03611 0.03984 0.04261 0.04640 0.05089 Eigenvalues --- 0.05140 0.05374 0.06860 0.07108 0.07356 Eigenvalues --- 0.07371 0.07840 0.08408 0.09081 0.09515 Eigenvalues --- 0.10007 0.10096 0.10479 0.11124 0.11677 Eigenvalues --- 0.11715 0.12633 0.14485 0.18561 0.18884 Eigenvalues --- 0.24045 0.25295 0.25729 0.25852 0.28475 Eigenvalues --- 0.29336 0.29740 0.30243 0.31292 0.31684 Eigenvalues --- 0.31837 0.32573 0.33721 0.35081 0.35083 Eigenvalues --- 0.35790 0.35868 0.37448 0.38575 0.38959 Eigenvalues --- 0.41364 0.41479 0.43663 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D82 1 0.56696 0.55708 0.17483 -0.17208 0.15258 D73 R17 D2 D31 D13 1 -0.15179 -0.12301 0.11953 -0.11698 -0.11269 RFO step: Lambda0=2.650522445D-08 Lambda=-2.53378378D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231660 RMS(Int)= 0.00000691 Iteration 2 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61374 0.00000 0.00000 -0.00006 -0.00006 2.61368 R2 2.66587 -0.00002 0.00000 -0.00019 -0.00019 2.66568 R3 2.05286 0.00000 0.00000 0.00000 0.00000 2.05286 R4 2.05654 0.00000 0.00000 -0.00002 -0.00002 2.05652 R5 2.86167 0.00003 0.00000 0.00003 0.00003 2.86170 R6 4.34025 0.00000 0.00000 0.00218 0.00218 4.34243 R7 2.61335 0.00006 0.00000 0.00038 0.00038 2.61373 R8 2.05649 0.00000 0.00000 0.00003 0.00003 2.05651 R9 2.86163 0.00002 0.00000 0.00009 0.00009 2.86172 R10 4.34426 0.00004 0.00000 -0.00403 -0.00403 4.34023 R11 2.05289 0.00000 0.00000 -0.00004 -0.00004 2.05285 R12 2.07458 0.00000 0.00000 0.00000 0.00000 2.07457 R13 2.07397 0.00000 0.00000 0.00001 0.00001 2.07398 R14 2.94266 -0.00003 0.00000 -0.00015 -0.00015 2.94252 R15 2.07460 0.00000 0.00000 -0.00002 -0.00002 2.07458 R16 2.07395 0.00000 0.00000 -0.00001 -0.00001 2.07394 R17 2.61488 0.00001 0.00000 0.00037 0.00037 2.61524 R18 2.04253 0.00000 0.00000 0.00013 0.00013 2.04266 R19 2.63194 -0.00012 0.00000 0.00017 0.00017 2.63210 R20 2.08758 -0.00001 0.00000 0.00010 0.00010 2.08768 R21 2.06715 0.00000 0.00000 -0.00012 -0.00012 2.06703 R22 2.68461 0.00013 0.00000 0.00067 0.00067 2.68528 R23 2.68648 -0.00027 0.00000 -0.00164 -0.00164 2.68484 R24 2.04269 0.00000 0.00000 -0.00006 -0.00006 2.04264 R25 2.63172 0.00006 0.00000 0.00030 0.00030 2.63202 A1 2.06872 0.00000 0.00000 0.00012 0.00012 2.06884 A2 2.09651 0.00000 0.00000 -0.00001 -0.00001 2.09651 A3 2.09082 0.00000 0.00000 0.00004 0.00004 2.09086 A4 2.07622 0.00000 0.00000 0.00029 0.00029 2.07651 A5 2.10503 0.00000 0.00000 0.00025 0.00025 2.10528 A6 1.70000 0.00000 0.00000 -0.00095 -0.00095 1.69905 A7 2.02383 0.00001 0.00000 0.00011 0.00011 2.02394 A8 1.73755 -0.00001 0.00000 -0.00020 -0.00020 1.73736 A9 1.64504 -0.00001 0.00000 -0.00039 -0.00039 1.64465 A10 2.07694 -0.00001 0.00000 -0.00044 -0.00044 2.07650 A11 2.10510 -0.00001 0.00000 -0.00024 -0.00024 2.10486 A12 1.69923 -0.00001 0.00000 0.00035 0.00035 1.69958 A13 2.02410 0.00001 0.00000 -0.00006 -0.00006 2.02404 A14 1.73618 0.00001 0.00000 0.00061 0.00061 1.73679 A15 1.64463 0.00001 0.00000 0.00083 0.00083 1.64546 A16 2.06880 0.00001 0.00000 -0.00009 -0.00009 2.06871 A17 2.09093 -0.00001 0.00000 -0.00006 -0.00006 2.09087 A18 2.09663 0.00000 0.00000 -0.00002 -0.00002 2.09661 A19 1.88519 0.00000 0.00000 0.00008 0.00008 1.88528 A20 1.92307 0.00000 0.00000 -0.00009 -0.00009 1.92298 A21 1.96898 0.00002 0.00000 0.00015 0.00015 1.96913 A22 1.83805 0.00001 0.00000 -0.00001 -0.00001 1.83804 A23 1.90584 -0.00001 0.00000 -0.00004 -0.00004 1.90579 A24 1.93725 -0.00001 0.00000 -0.00010 -0.00010 1.93716 A25 1.96924 -0.00001 0.00000 -0.00010 -0.00010 1.96913 A26 1.88503 0.00001 0.00000 0.00003 0.00003 1.88506 A27 1.92310 0.00001 0.00000 0.00004 0.00004 1.92314 A28 1.90577 -0.00001 0.00000 -0.00001 -0.00001 1.90576 A29 1.93726 0.00000 0.00000 -0.00013 -0.00013 1.93712 A30 1.83794 0.00000 0.00000 0.00021 0.00021 1.83816 A31 1.86808 -0.00002 0.00000 0.00073 0.00073 1.86881 A32 1.54379 0.00001 0.00000 0.00157 0.00157 1.54536 A33 1.78658 0.00003 0.00000 -0.00026 -0.00026 1.78633 A34 2.21827 0.00000 0.00000 -0.00059 -0.00059 2.21768 A35 1.90204 -0.00001 0.00000 -0.00070 -0.00071 1.90134 A36 2.03546 0.00000 0.00000 0.00016 0.00016 2.03562 A37 1.92809 -0.00001 0.00000 0.00019 0.00019 1.92828 A38 1.91812 0.00007 0.00000 0.00028 0.00028 1.91841 A39 1.91878 -0.00009 0.00000 -0.00044 -0.00044 1.91835 A40 1.91341 -0.00003 0.00000 -0.00054 -0.00053 1.91287 A41 1.91225 0.00004 0.00000 0.00083 0.00083 1.91308 A42 1.87236 0.00003 0.00000 -0.00034 -0.00035 1.87201 A43 1.86898 0.00002 0.00000 -0.00069 -0.00069 1.86829 A44 1.54601 -0.00002 0.00000 -0.00124 -0.00124 1.54477 A45 1.78769 -0.00001 0.00000 -0.00090 -0.00089 1.78679 A46 2.21703 0.00001 0.00000 0.00090 0.00090 2.21792 A47 1.90148 -0.00001 0.00000 -0.00004 -0.00004 1.90144 A48 2.03496 0.00001 0.00000 0.00070 0.00070 2.03566 A49 1.84965 -0.00010 0.00000 -0.00150 -0.00151 1.84814 A50 1.84869 0.00009 0.00000 -0.00035 -0.00036 1.84833 D1 2.98821 0.00000 0.00000 -0.00044 -0.00044 2.98777 D2 -0.58423 0.00002 0.00000 0.00128 0.00128 -0.58295 D3 1.15108 0.00001 0.00000 0.00029 0.00029 1.15137 D4 0.09524 -0.00001 0.00000 -0.00115 -0.00115 0.09409 D5 2.80598 0.00001 0.00000 0.00057 0.00057 2.80655 D6 -1.74190 0.00000 0.00000 -0.00042 -0.00042 -1.74232 D7 0.00151 -0.00001 0.00000 -0.00127 -0.00127 0.00024 D8 -2.89371 -0.00001 0.00000 -0.00049 -0.00049 -2.89420 D9 2.89532 0.00000 0.00000 -0.00057 -0.00057 2.89475 D10 0.00011 0.00000 0.00000 0.00020 0.00020 0.00031 D11 -1.55590 0.00000 0.00000 -0.00115 -0.00115 -1.55705 D12 2.72811 -0.00001 0.00000 -0.00114 -0.00114 2.72697 D13 0.55228 -0.00001 0.00000 -0.00106 -0.00106 0.55123 D14 1.16716 0.00002 0.00000 0.00056 0.00056 1.16772 D15 -0.83202 0.00001 0.00000 0.00057 0.00057 -0.83145 D16 -3.00785 0.00001 0.00000 0.00066 0.00066 -3.00719 D17 2.96113 0.00000 0.00000 0.00016 0.00016 2.96129 D18 0.96195 0.00000 0.00000 0.00017 0.00017 0.96212 D19 -1.21388 0.00000 0.00000 0.00025 0.00025 -1.21362 D20 -0.99688 0.00000 0.00000 -0.00002 -0.00002 -0.99689 D21 3.04351 -0.00001 0.00000 -0.00037 -0.00037 3.04314 D22 1.00248 -0.00001 0.00000 -0.00072 -0.00072 1.00176 D23 -3.11100 0.00000 0.00000 -0.00001 -0.00001 -3.11101 D24 0.92938 -0.00001 0.00000 -0.00036 -0.00036 0.92903 D25 -1.11165 -0.00001 0.00000 -0.00070 -0.00071 -1.11235 D26 1.12610 0.00000 0.00000 0.00000 0.00000 1.12610 D27 -1.11670 -0.00001 0.00000 -0.00035 -0.00035 -1.11705 D28 3.12545 -0.00002 0.00000 -0.00070 -0.00070 3.12475 D29 -2.98716 -0.00001 0.00000 -0.00085 -0.00085 -2.98801 D30 -0.09277 -0.00001 0.00000 -0.00163 -0.00163 -0.09440 D31 0.58245 0.00001 0.00000 0.00112 0.00112 0.58357 D32 -2.80635 0.00000 0.00000 0.00033 0.00033 -2.80602 D33 -1.15191 0.00000 0.00000 -0.00004 -0.00003 -1.15195 D34 1.74247 0.00000 0.00000 -0.00082 -0.00082 1.74166 D35 -0.55320 0.00000 0.00000 -0.00091 -0.00091 -0.55411 D36 1.55495 -0.00001 0.00000 -0.00097 -0.00097 1.55398 D37 -2.72925 0.00001 0.00000 -0.00068 -0.00068 -2.72993 D38 3.00407 0.00002 0.00000 0.00109 0.00109 3.00516 D39 -1.17097 0.00001 0.00000 0.00103 0.00103 -1.16994 D40 0.82802 0.00002 0.00000 0.00131 0.00131 0.82933 D41 1.21181 0.00000 0.00000 -0.00002 -0.00002 1.21179 D42 -2.96323 -0.00001 0.00000 -0.00008 -0.00008 -2.96331 D43 -0.96424 0.00000 0.00000 0.00020 0.00020 -0.96404 D44 0.99541 0.00000 0.00000 0.00020 0.00020 0.99562 D45 -3.04466 0.00000 0.00000 0.00031 0.00031 -3.04435 D46 -1.00373 0.00001 0.00000 0.00082 0.00082 -1.00291 D47 3.10973 -0.00001 0.00000 0.00000 -0.00001 3.10972 D48 -0.93035 -0.00001 0.00000 0.00010 0.00010 -0.93025 D49 1.11058 0.00000 0.00000 0.00061 0.00061 1.11119 D50 -1.12742 0.00001 0.00000 0.00023 0.00023 -1.12720 D51 1.11569 0.00001 0.00000 0.00033 0.00033 1.11602 D52 -3.12657 0.00001 0.00000 0.00084 0.00084 -3.12572 D53 0.00098 0.00000 0.00000 0.00087 0.00087 0.00186 D54 -2.09530 0.00000 0.00000 0.00092 0.00092 -2.09438 D55 2.16928 0.00000 0.00000 0.00074 0.00074 2.17002 D56 2.09734 0.00000 0.00000 0.00104 0.00104 2.09839 D57 0.00106 0.00000 0.00000 0.00108 0.00108 0.00215 D58 -2.01755 0.00000 0.00000 0.00091 0.00091 -2.01664 D59 -2.16707 0.00000 0.00000 0.00095 0.00095 -2.16612 D60 2.01983 0.00000 0.00000 0.00099 0.00099 2.02083 D61 0.00122 0.00000 0.00000 0.00082 0.00082 0.00204 D62 0.00092 -0.00001 0.00000 -0.00015 -0.00015 0.00076 D63 1.77241 -0.00002 0.00000 -0.00197 -0.00197 1.77044 D64 -1.92056 0.00000 0.00000 0.00122 0.00122 -1.91934 D65 -1.76743 -0.00002 0.00000 -0.00259 -0.00259 -1.77002 D66 0.00407 -0.00003 0.00000 -0.00441 -0.00441 -0.00034 D67 2.59428 0.00000 0.00000 -0.00122 -0.00122 2.59306 D68 1.92095 0.00000 0.00000 -0.00042 -0.00042 1.92053 D69 -2.59075 -0.00001 0.00000 -0.00224 -0.00223 -2.59298 D70 -0.00053 0.00002 0.00000 0.00096 0.00096 0.00043 D71 2.15469 0.00000 0.00000 0.00491 0.00491 2.15960 D72 0.18054 0.00001 0.00000 0.00448 0.00448 0.18502 D73 -2.47867 0.00003 0.00000 0.00662 0.00663 -2.47204 D74 -1.79579 0.00006 0.00000 0.00915 0.00915 -1.78663 D75 2.36504 0.00005 0.00000 0.00908 0.00908 2.37411 D76 0.28986 0.00001 0.00000 0.00858 0.00858 0.29844 D77 1.79517 0.00003 0.00000 -0.00827 -0.00827 1.78691 D78 -2.36597 -0.00001 0.00000 -0.00777 -0.00777 -2.37374 D79 -0.29005 -0.00002 0.00000 -0.00816 -0.00816 -0.29821 D80 -2.15534 -0.00001 0.00000 -0.00457 -0.00457 -2.15991 D81 -0.17988 0.00000 0.00000 -0.00578 -0.00577 -0.18565 D82 2.47501 0.00002 0.00000 -0.00286 -0.00286 2.47216 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.015548 0.001800 NO RMS Displacement 0.002318 0.001200 NO Predicted change in Energy=-1.253986D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.221739 1.553905 0.075848 2 6 0 -3.543229 0.893521 -1.096116 3 6 0 -3.542017 3.625420 -1.095796 4 6 0 -3.220952 2.964520 0.076028 5 1 0 -2.758104 1.013711 0.896417 6 1 0 -3.406775 -0.184904 -1.148033 7 1 0 -3.404615 4.703732 -1.147516 8 1 0 -2.756465 3.503994 0.896584 9 6 0 -4.551212 1.481466 -2.061280 10 1 0 -5.547245 1.120101 -1.773992 11 1 0 -4.380979 1.089166 -3.072038 12 6 0 -4.551544 3.038578 -2.060032 13 1 0 -5.547126 3.399024 -1.770023 14 1 0 -4.383545 3.432531 -3.070500 15 6 0 -1.721250 2.951547 -2.322888 16 6 0 0.142675 2.260309 -1.278416 17 6 0 -1.720773 1.567619 -2.322759 18 1 0 -2.051890 3.602836 -3.119700 19 1 0 1.033073 2.260362 -1.932384 20 1 0 0.440750 2.260547 -0.225987 21 1 0 -2.051171 0.915750 -3.119180 22 8 0 -0.655493 1.115878 -1.547504 23 8 0 -0.655880 3.404039 -1.548120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383099 0.000000 3 C 2.401354 2.731899 0.000000 4 C 1.410615 2.401420 1.383128 0.000000 5 H 1.086324 2.145007 3.377048 2.166315 0.000000 6 H 2.134380 1.088262 3.813081 3.384039 2.457077 7 H 3.384003 3.813078 1.088261 2.134398 4.267539 8 H 2.166318 3.377043 2.145091 1.086321 2.490283 9 C 2.517948 1.514348 2.558745 2.921836 3.490272 10 H 3.003011 2.127660 3.279865 3.498014 3.862864 11 H 3.386592 2.155080 3.322947 3.843558 4.288129 12 C 2.921407 2.558731 1.514358 2.517680 4.007132 13 H 3.495587 3.278307 2.127510 3.001297 4.536327 14 H 3.844286 3.324289 2.155188 3.386931 4.922315 15 C 3.155758 3.009991 2.296748 2.829147 3.897974 16 C 3.694905 3.935382 3.933679 3.693835 3.833852 17 C 2.829559 2.297913 3.009470 3.155320 3.427238 18 H 3.972178 3.695859 2.513400 3.462201 4.830270 19 H 4.757678 4.848725 4.847134 4.756710 4.891756 20 H 3.742229 4.300927 4.299056 3.740970 3.612072 21 H 3.462033 2.513865 3.695810 3.971800 4.078525 22 O 3.068021 2.931247 3.851475 3.554562 3.225548 23 O 3.555826 3.852764 2.929743 3.067675 4.013574 6 7 8 9 10 6 H 0.000000 7 H 4.888636 0.000000 8 H 4.267473 2.457197 0.000000 9 C 2.218230 3.540148 4.007580 0.000000 10 H 2.583888 4.222056 4.539095 1.097817 0.000000 11 H 2.504820 4.209770 4.921423 1.097502 1.745295 12 C 3.540208 2.218304 3.490058 1.557112 2.180320 13 H 4.220487 2.584595 3.861296 2.180299 2.278927 14 H 4.211389 2.504421 4.288387 2.203019 2.895249 15 C 3.749480 2.699142 3.426641 3.199729 4.277116 16 C 4.312153 4.309375 3.831760 4.822038 5.824162 17 C 2.700726 3.748562 3.896970 2.843796 3.891440 18 H 4.479974 2.632745 4.078816 3.444863 4.493598 19 H 5.129013 5.126319 4.889814 5.639816 6.680260 20 H 4.651220 4.648139 3.609503 5.375403 6.289120 21 H 2.633348 4.479740 4.829369 2.772975 3.751510 22 O 3.069391 4.537659 4.011327 3.946422 4.896994 23 O 4.539604 3.066794 3.224753 4.374155 5.403041 11 12 13 14 15 11 H 0.000000 12 C 2.203056 0.000000 13 H 2.896651 1.097821 0.000000 14 H 2.343367 1.097483 1.745361 0.000000 15 C 3.332244 2.843806 3.891430 2.806793 0.000000 16 C 5.005208 4.822066 5.823417 5.007228 2.245651 17 C 2.804823 3.200939 4.277913 3.335771 1.383928 18 H 3.427167 2.773005 3.752312 2.338384 1.080930 19 H 5.655305 5.640023 6.679965 5.657653 2.866448 20 H 5.720246 5.375133 6.287674 5.721768 3.090100 21 H 2.336729 3.446746 4.495395 3.431694 2.210746 22 O 4.025440 4.374777 5.402808 4.645941 2.259809 23 O 4.642987 3.946114 4.896280 4.026653 1.392848 16 17 18 19 20 16 C 0.000000 17 C 2.245643 0.000000 18 H 3.163672 2.210625 0.000000 19 H 1.104755 2.866348 3.567765 0.000000 20 H 1.093826 3.090111 4.048280 1.806277 0.000000 21 H 3.163734 1.080917 2.687086 3.567775 4.048298 22 O 1.420987 1.392807 3.256791 2.075869 2.063595 23 O 1.420756 2.259756 2.111451 2.075624 2.063542 21 22 23 21 H 0.000000 22 O 2.111429 0.000000 23 O 3.256784 2.288161 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 -0.813745 -0.706095 1.466246 2 6 0 -1.102182 -1.366070 0.285484 3 6 0 -1.100436 1.365828 0.286651 4 6 0 -0.812683 0.704520 1.466868 5 1 0 -0.373547 -1.246624 2.299405 6 1 0 -0.964532 -2.444508 0.237116 7 1 0 -0.961415 2.444127 0.239147 8 1 0 -0.371417 1.243658 2.300359 9 6 0 -2.082424 -0.777635 -0.707552 10 1 0 -3.086236 -1.138878 -0.448580 11 1 0 -1.883827 -1.169675 -1.713223 12 6 0 -2.082481 0.779477 -0.705851 13 1 0 -3.085775 1.140045 -0.443931 14 1 0 -1.885969 1.173689 -1.711061 15 6 0 0.754084 0.691936 -0.888797 16 6 0 2.587669 0.000007 0.207628 17 6 0 0.754281 -0.691992 -0.889066 18 1 0 0.446180 1.343526 -1.694425 19 1 0 3.496158 0.000066 -0.420966 20 1 0 2.855941 -0.000124 1.268045 21 1 0 0.446349 -1.343560 -1.694683 22 8 0 1.797181 -1.144180 -0.084206 23 8 0 1.797267 1.143981 -0.084153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547027 0.9995981 0.9278492 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 649.2970479502 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000309 -0.000022 0.000142 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508383860 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 -0.000004381 -0.000000790 -0.000004806 2 6 0.000009710 0.000000171 -0.000006798 3 6 0.000013107 0.000003960 -0.000003345 4 6 -0.000002987 0.000000410 -0.000000192 5 1 -0.000000553 -0.000000260 -0.000000641 6 1 0.000003949 0.000000752 -0.000001020 7 1 -0.000005526 0.000000272 0.000001755 8 1 -0.000004152 0.000000413 0.000000961 9 6 0.000003375 0.000003571 -0.000003865 10 1 -0.000001548 0.000002763 0.000002094 11 1 -0.000003103 -0.000001328 -0.000000331 12 6 -0.000005076 -0.000005882 0.000002570 13 1 0.000000345 -0.000000016 -0.000004001 14 1 0.000003004 -0.000000380 -0.000001020 15 6 -0.000020145 -0.000028845 0.000004937 16 6 0.000011507 -0.000063003 0.000001393 17 6 -0.000008268 -0.000005462 0.000013352 18 1 0.000009541 -0.000002698 -0.000003866 19 1 0.000003921 -0.000015175 0.000000937 20 1 -0.000001713 0.000003228 0.000000702 21 1 0.000001533 0.000004316 -0.000001626 22 8 0.000012971 0.000044633 -0.000006040 23 8 -0.000015511 0.000059353 0.000008851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063003 RMS 0.000013566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048815 RMS 0.000006349 Search for a saddle point. Step number 18 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 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03849 0.00064 0.00180 0.00344 0.00509 Eigenvalues --- 0.01338 0.01437 0.01493 0.01598 0.02264 Eigenvalues --- 0.02426 0.02509 0.02780 0.03161 0.03516 Eigenvalues --- 0.03604 0.03984 0.04261 0.04641 0.05079 Eigenvalues --- 0.05140 0.05372 0.06780 0.07107 0.07346 Eigenvalues --- 0.07371 0.07839 0.08407 0.09067 0.09510 Eigenvalues --- 0.10022 0.10122 0.10478 0.11158 0.11678 Eigenvalues --- 0.11716 0.12635 0.14485 0.18565 0.18886 Eigenvalues --- 0.24139 0.25293 0.25729 0.25850 0.28476 Eigenvalues --- 0.29324 0.29739 0.30243 0.31292 0.31685 Eigenvalues --- 0.31828 0.32577 0.33725 0.35081 0.35083 Eigenvalues --- 0.35790 0.35868 0.37483 0.38575 0.38973 Eigenvalues --- 0.41364 0.41469 0.43663 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D73 1 0.56190 0.56125 0.17603 -0.17166 -0.15484 D82 R17 D2 D31 D35 1 0.15359 -0.12308 0.11854 -0.11832 0.11397 RFO step: Lambda0=3.749031061D-09 Lambda=-8.44039419D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071258 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61368 0.00000 0.00000 -0.00002 -0.00002 2.61366 R2 2.66568 0.00000 0.00000 0.00004 0.00004 2.66572 R3 2.05286 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R5 2.86170 0.00000 0.00000 0.00001 0.00001 2.86171 R6 4.34243 -0.00001 0.00000 -0.00054 -0.00054 4.34188 R7 2.61373 0.00000 0.00000 -0.00006 -0.00006 2.61367 R8 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R9 2.86172 0.00000 0.00000 0.00000 0.00000 2.86173 R10 4.34023 0.00000 0.00000 0.00090 0.00090 4.34113 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.07457 0.00000 0.00000 0.00001 0.00001 2.07458 R13 2.07398 0.00000 0.00000 -0.00002 -0.00002 2.07396 R14 2.94252 -0.00001 0.00000 -0.00002 -0.00002 2.94250 R15 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R16 2.07394 0.00000 0.00000 0.00002 0.00002 2.07396 R17 2.61524 -0.00001 0.00000 -0.00008 -0.00008 2.61516 R18 2.04266 0.00000 0.00000 -0.00001 -0.00001 2.04265 R19 2.63210 0.00002 0.00000 0.00003 0.00003 2.63214 R20 2.08768 0.00000 0.00000 0.00002 0.00002 2.08770 R21 2.06703 0.00000 0.00000 -0.00001 -0.00001 2.06702 R22 2.68528 -0.00004 0.00000 -0.00021 -0.00021 2.68507 R23 2.68484 0.00005 0.00000 0.00027 0.00027 2.68511 R24 2.04264 0.00000 0.00000 0.00001 0.00001 2.04264 R25 2.63202 -0.00001 0.00000 0.00003 0.00003 2.63206 A1 2.06884 0.00000 0.00000 -0.00003 -0.00003 2.06881 A2 2.09651 0.00000 0.00000 0.00004 0.00004 2.09655 A3 2.09086 0.00000 0.00000 -0.00002 -0.00002 2.09084 A4 2.07651 0.00000 0.00000 0.00001 0.00001 2.07652 A5 2.10528 0.00000 0.00000 -0.00021 -0.00021 2.10506 A6 1.69905 0.00000 0.00000 0.00015 0.00015 1.69921 A7 2.02394 0.00000 0.00000 0.00008 0.00008 2.02402 A8 1.73736 0.00000 0.00000 -0.00021 -0.00021 1.73715 A9 1.64465 0.00000 0.00000 0.00034 0.00034 1.64499 A10 2.07650 0.00000 0.00000 0.00002 0.00002 2.07652 A11 2.10486 0.00000 0.00000 0.00018 0.00018 2.10504 A12 1.69958 0.00000 0.00000 -0.00024 -0.00024 1.69934 A13 2.02404 0.00000 0.00000 -0.00004 -0.00004 2.02400 A14 1.73679 0.00000 0.00000 0.00022 0.00022 1.73701 A15 1.64546 0.00000 0.00000 -0.00037 -0.00037 1.64509 A16 2.06871 0.00000 0.00000 0.00007 0.00007 2.06878 A17 2.09087 0.00000 0.00000 -0.00002 -0.00002 2.09085 A18 2.09661 0.00000 0.00000 -0.00005 -0.00005 2.09656 A19 1.88528 0.00000 0.00000 -0.00013 -0.00013 1.88515 A20 1.92298 0.00000 0.00000 0.00010 0.00010 1.92308 A21 1.96913 0.00000 0.00000 0.00002 0.00002 1.96915 A22 1.83804 0.00000 0.00000 0.00006 0.00005 1.83810 A23 1.90579 0.00000 0.00000 -0.00005 -0.00005 1.90574 A24 1.93716 0.00000 0.00000 0.00000 0.00000 1.93716 A25 1.96913 0.00000 0.00000 0.00002 0.00002 1.96916 A26 1.88506 0.00000 0.00000 0.00009 0.00009 1.88515 A27 1.92314 0.00000 0.00000 -0.00007 -0.00007 1.92307 A28 1.90576 0.00000 0.00000 -0.00001 -0.00001 1.90575 A29 1.93712 0.00000 0.00000 0.00002 0.00002 1.93714 A30 1.83816 0.00000 0.00000 -0.00005 -0.00005 1.83810 A31 1.86881 0.00000 0.00000 -0.00017 -0.00017 1.86864 A32 1.54536 0.00000 0.00000 -0.00026 -0.00026 1.54510 A33 1.78633 0.00000 0.00000 0.00017 0.00017 1.78650 A34 2.21768 0.00000 0.00000 0.00008 0.00008 2.21776 A35 1.90134 0.00000 0.00000 0.00004 0.00004 1.90138 A36 2.03562 0.00000 0.00000 0.00003 0.00003 2.03565 A37 1.92828 0.00000 0.00000 0.00004 0.00004 1.92832 A38 1.91841 -0.00001 0.00000 -0.00004 -0.00004 1.91837 A39 1.91835 0.00002 0.00000 0.00007 0.00007 1.91842 A40 1.91287 0.00000 0.00000 0.00011 0.00011 1.91298 A41 1.91308 0.00000 0.00000 -0.00013 -0.00013 1.91295 A42 1.87201 0.00000 0.00000 -0.00004 -0.00004 1.87197 A43 1.86829 0.00000 0.00000 0.00019 0.00019 1.86848 A44 1.54477 0.00000 0.00000 0.00030 0.00030 1.54507 A45 1.78679 0.00000 0.00000 -0.00028 -0.00028 1.78651 A46 2.21792 0.00000 0.00000 -0.00012 -0.00012 2.21780 A47 1.90144 0.00000 0.00000 -0.00003 -0.00003 1.90141 A48 2.03566 0.00000 0.00000 0.00002 0.00002 2.03567 A49 1.84814 0.00002 0.00000 0.00003 0.00003 1.84817 A50 1.84833 -0.00002 0.00000 -0.00018 -0.00018 1.84815 D1 2.98777 0.00000 0.00000 0.00010 0.00010 2.98787 D2 -0.58295 0.00000 0.00000 -0.00020 -0.00020 -0.58315 D3 1.15137 0.00000 0.00000 0.00025 0.00025 1.15162 D4 0.09409 0.00000 0.00000 0.00011 0.00011 0.09420 D5 2.80655 0.00000 0.00000 -0.00018 -0.00018 2.80637 D6 -1.74232 0.00000 0.00000 0.00027 0.00027 -1.74205 D7 0.00024 0.00000 0.00000 -0.00029 -0.00029 -0.00005 D8 -2.89420 0.00000 0.00000 -0.00029 -0.00029 -2.89449 D9 2.89475 0.00000 0.00000 -0.00030 -0.00030 2.89445 D10 0.00031 0.00000 0.00000 -0.00030 -0.00030 0.00001 D11 -1.55705 0.00000 0.00000 0.00146 0.00146 -1.55558 D12 2.72697 0.00000 0.00000 0.00142 0.00142 2.72839 D13 0.55123 0.00000 0.00000 0.00133 0.00133 0.55255 D14 1.16772 0.00000 0.00000 0.00116 0.00116 1.16888 D15 -0.83145 0.00000 0.00000 0.00112 0.00112 -0.83033 D16 -3.00719 0.00000 0.00000 0.00103 0.00103 -3.00617 D17 2.96129 0.00000 0.00000 0.00111 0.00111 2.96240 D18 0.96212 0.00000 0.00000 0.00107 0.00107 0.96319 D19 -1.21362 0.00000 0.00000 0.00098 0.00098 -1.21265 D20 -0.99689 0.00000 0.00000 0.00065 0.00065 -0.99624 D21 3.04314 0.00000 0.00000 0.00063 0.00063 3.04377 D22 1.00176 0.00000 0.00000 0.00057 0.00057 1.00233 D23 -3.11101 0.00000 0.00000 0.00065 0.00065 -3.11036 D24 0.92903 0.00000 0.00000 0.00063 0.00063 0.92966 D25 -1.11235 0.00000 0.00000 0.00057 0.00057 -1.11179 D26 1.12610 0.00000 0.00000 0.00053 0.00053 1.12662 D27 -1.11705 0.00000 0.00000 0.00050 0.00050 -1.11655 D28 3.12475 0.00000 0.00000 0.00044 0.00044 3.12519 D29 -2.98801 0.00000 0.00000 0.00011 0.00011 -2.98790 D30 -0.09440 0.00000 0.00000 0.00012 0.00012 -0.09429 D31 0.58357 0.00000 0.00000 -0.00032 -0.00032 0.58325 D32 -2.80602 0.00000 0.00000 -0.00031 -0.00031 -2.80632 D33 -1.15195 0.00000 0.00000 0.00023 0.00023 -1.15172 D34 1.74166 0.00000 0.00000 0.00023 0.00023 1.74189 D35 -0.55411 0.00000 0.00000 0.00144 0.00144 -0.55267 D36 1.55398 0.00000 0.00000 0.00151 0.00151 1.55549 D37 -2.72993 0.00000 0.00000 0.00145 0.00145 -2.72848 D38 3.00516 0.00000 0.00000 0.00101 0.00101 3.00617 D39 -1.16994 0.00000 0.00000 0.00108 0.00108 -1.16886 D40 0.82933 0.00000 0.00000 0.00103 0.00103 0.83036 D41 1.21179 0.00000 0.00000 0.00096 0.00096 1.21275 D42 -2.96331 0.00000 0.00000 0.00103 0.00103 -2.96228 D43 -0.96404 0.00000 0.00000 0.00097 0.00097 -0.96306 D44 0.99562 0.00000 0.00000 0.00064 0.00064 0.99626 D45 -3.04435 0.00000 0.00000 0.00059 0.00059 -3.04376 D46 -1.00291 0.00000 0.00000 0.00058 0.00058 -1.00233 D47 3.10972 0.00000 0.00000 0.00065 0.00065 3.11037 D48 -0.93025 0.00000 0.00000 0.00060 0.00060 -0.92964 D49 1.11119 0.00000 0.00000 0.00059 0.00059 1.11178 D50 -1.12720 0.00000 0.00000 0.00056 0.00056 -1.12663 D51 1.11602 0.00000 0.00000 0.00052 0.00052 1.11654 D52 -3.12572 0.00000 0.00000 0.00050 0.00050 -3.12522 D53 0.00186 0.00000 0.00000 -0.00180 -0.00180 0.00005 D54 -2.09438 0.00000 0.00000 -0.00192 -0.00192 -2.09630 D55 2.17002 0.00000 0.00000 -0.00186 -0.00186 2.16816 D56 2.09839 0.00000 0.00000 -0.00198 -0.00198 2.09640 D57 0.00215 0.00000 0.00000 -0.00210 -0.00210 0.00004 D58 -2.01664 0.00000 0.00000 -0.00204 -0.00205 -2.01868 D59 -2.16612 0.00000 0.00000 -0.00195 -0.00194 -2.16807 D60 2.02083 0.00000 0.00000 -0.00207 -0.00207 2.01876 D61 0.00204 0.00000 0.00000 -0.00201 -0.00201 0.00004 D62 0.00076 0.00000 0.00000 -0.00076 -0.00076 0.00001 D63 1.77044 0.00000 0.00000 -0.00026 -0.00026 1.77018 D64 -1.91934 0.00000 0.00000 -0.00051 -0.00051 -1.91985 D65 -1.77002 0.00000 0.00000 -0.00031 -0.00031 -1.77033 D66 -0.00034 0.00000 0.00000 0.00018 0.00018 -0.00016 D67 2.59306 -0.00001 0.00000 -0.00007 -0.00007 2.59300 D68 1.92053 0.00000 0.00000 -0.00062 -0.00062 1.91991 D69 -2.59298 0.00000 0.00000 -0.00013 -0.00013 -2.59311 D70 0.00043 0.00000 0.00000 -0.00038 -0.00038 0.00005 D71 2.15960 0.00000 0.00000 0.00049 0.00049 2.16009 D72 0.18502 0.00000 0.00000 0.00059 0.00059 0.18560 D73 -2.47204 0.00000 0.00000 0.00030 0.00030 -2.47175 D74 -1.78663 -0.00001 0.00000 0.00036 0.00036 -1.78627 D75 2.37411 0.00000 0.00000 0.00027 0.00027 2.37438 D76 0.29844 0.00000 0.00000 0.00040 0.00040 0.29884 D77 1.78691 -0.00001 0.00000 -0.00063 -0.00063 1.78627 D78 -2.37374 0.00000 0.00000 -0.00063 -0.00063 -2.37437 D79 -0.29821 0.00000 0.00000 -0.00060 -0.00060 -0.29880 D80 -2.15991 -0.00001 0.00000 -0.00010 -0.00010 -2.16001 D81 -0.18565 0.00000 0.00000 -0.00003 -0.00003 -0.18568 D82 2.47216 -0.00001 0.00000 -0.00030 -0.00030 2.47185 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003344 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-4.032817D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.221497 1.554001 0.075789 2 6 0 -3.542797 0.893596 -1.096202 3 6 0 -3.542611 3.625548 -1.095651 4 6 0 -3.221425 2.964638 0.076096 5 1 0 -2.757475 1.013987 0.896256 6 1 0 -3.405899 -0.184764 -1.148241 7 1 0 -3.405640 4.703921 -1.147239 8 1 0 -2.757346 3.504258 0.896788 9 6 0 -4.551427 1.481275 -2.060856 10 1 0 -5.547282 1.120386 -1.772339 11 1 0 -4.382289 1.088348 -3.071542 12 6 0 -4.551353 3.038380 -2.060512 13 1 0 -5.547154 3.399248 -1.771793 14 1 0 -4.382213 3.431725 -3.071037 15 6 0 -1.721004 2.951913 -2.322523 16 6 0 0.142802 2.259763 -1.278498 17 6 0 -1.720888 1.568029 -2.322936 18 1 0 -2.051459 3.603664 -3.119028 19 1 0 1.032951 2.259958 -1.932819 20 1 0 0.441247 2.259489 -0.226182 21 1 0 -2.051345 0.916659 -3.119745 22 8 0 -0.655645 1.115739 -1.547917 23 8 0 -0.655755 3.403889 -1.547256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383088 0.000000 3 C 2.401394 2.731952 0.000000 4 C 1.410637 2.401411 1.383095 0.000000 5 H 1.086323 2.145020 3.377037 2.166322 0.000000 6 H 2.134375 1.088259 3.813126 3.384045 2.457117 7 H 3.384037 3.813135 1.088260 2.134383 4.267505 8 H 2.166327 3.377054 2.145032 1.086322 2.490270 9 C 2.517788 1.514351 2.558757 2.921615 3.490148 10 H 3.002146 2.127570 3.279094 3.496797 3.862091 11 H 3.386734 2.155144 3.323642 3.843917 4.288237 12 C 2.921588 2.558745 1.514360 2.517784 4.007323 13 H 3.496738 3.279049 2.127575 3.002098 4.537650 14 H 3.843907 3.323656 2.155145 3.386745 4.921853 15 C 3.155557 3.009894 2.297227 2.829275 3.897482 16 C 3.694685 3.934881 3.934599 3.694564 3.833160 17 C 2.829470 2.297627 3.009699 3.155548 3.427049 18 H 3.972022 3.695995 2.513577 3.462079 4.829843 19 H 4.757437 4.848128 4.847830 4.757313 4.891159 20 H 3.742271 4.300605 4.300374 3.742162 3.611504 21 H 3.462210 2.513899 3.695797 3.971990 4.078769 22 O 3.067913 2.930707 3.852046 3.555147 3.225217 23 O 3.555192 3.852276 2.930361 3.067715 4.012432 6 7 8 9 10 6 H 0.000000 7 H 4.888685 0.000000 8 H 4.267510 2.457138 0.000000 9 C 2.218284 3.540194 4.007348 0.000000 10 H 2.584267 4.221268 4.537712 1.097821 0.000000 11 H 2.504643 4.210601 4.921860 1.097491 1.745327 12 C 3.540191 2.218277 3.490147 1.557104 2.180280 13 H 4.221247 2.584245 3.862043 2.180287 2.278862 14 H 4.210620 2.504631 4.288250 2.203032 2.895909 15 C 3.749206 2.699783 3.426814 3.200396 4.277569 16 C 4.311144 4.310752 3.832949 4.822231 5.824013 17 C 2.700268 3.748930 3.897416 2.843969 3.891636 18 H 4.480032 2.632931 4.078595 3.445882 4.494555 19 H 5.127925 5.127493 4.890942 5.639860 6.680108 20 H 4.650279 4.649961 3.611303 5.375727 6.288930 21 H 2.633396 4.479760 4.829767 2.773165 3.752144 22 O 3.068378 4.538509 4.012325 3.946370 4.896785 23 O 4.538825 3.067893 3.224921 4.374527 5.402970 11 12 13 14 15 11 H 0.000000 12 C 2.203041 0.000000 13 H 2.895949 1.097819 0.000000 14 H 2.343377 1.097492 1.745330 0.000000 15 C 3.334118 2.843765 3.891380 2.805801 0.000000 16 C 5.006363 4.822124 5.823862 5.006241 2.245626 17 C 2.805987 3.200364 4.277550 3.334017 1.383884 18 H 3.429554 2.772989 3.751895 2.337580 1.080925 19 H 5.656340 5.639742 6.679947 5.656198 2.866172 20 H 5.721376 5.375638 6.288792 5.721284 3.090215 21 H 2.337755 3.445825 4.494542 3.429412 2.210644 22 O 4.026172 4.374453 5.402906 4.644457 2.259765 23 O 4.644592 3.946227 4.896552 4.026061 1.392866 16 17 18 19 20 16 C 0.000000 17 C 2.245593 0.000000 18 H 3.163605 2.210622 0.000000 19 H 1.104763 2.866110 3.567383 0.000000 20 H 1.093818 3.090198 4.048326 1.806301 0.000000 21 H 3.163606 1.080921 2.687005 3.567370 4.048323 22 O 1.420878 1.392825 3.256755 2.075751 2.063570 23 O 1.420897 2.259772 2.111484 2.075805 2.063565 21 22 23 21 H 0.000000 22 O 2.111458 0.000000 23 O 3.256794 2.288150 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 -0.813379 -0.705399 1.466494 2 6 0 -1.101553 -1.365994 0.286027 3 6 0 -1.101195 1.365958 0.286097 4 6 0 -0.813220 0.705238 1.466551 5 1 0 -0.372712 -1.245294 2.299813 6 1 0 -0.963316 -2.444372 0.238061 7 1 0 -0.962751 2.444313 0.238199 8 1 0 -0.372428 1.244976 2.299906 9 6 0 -2.082544 -0.778425 -0.706786 10 1 0 -3.086162 -1.139199 -0.446397 11 1 0 -1.885004 -1.171545 -1.712232 12 6 0 -2.082372 0.778680 -0.706718 13 1 0 -3.085894 1.139663 -0.446254 14 1 0 -1.884781 1.171832 -1.712142 15 6 0 0.754232 0.691986 -0.888808 16 6 0 2.587814 -0.000094 0.207475 17 6 0 0.754265 -0.691898 -0.888971 18 1 0 0.446411 1.343615 -1.694429 19 1 0 3.496058 -0.000073 -0.421488 20 1 0 2.856470 -0.000197 1.267787 21 1 0 0.446361 -1.343390 -1.694665 22 8 0 1.797202 -1.144115 -0.084145 23 8 0 1.797230 1.144034 -0.083895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547290 0.9995651 0.9278124 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 649.2928168878 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000202 0.000008 -0.000064 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508383896 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 0.000000681 0.000002450 0.000000362 2 6 0.000002036 0.000001760 -0.000002350 3 6 -0.000000514 -0.000000253 -0.000005562 4 6 -0.000002033 -0.000003261 0.000003723 5 1 -0.000001540 -0.000000214 0.000000336 6 1 0.000000253 -0.000000030 -0.000001539 7 1 -0.000001260 0.000000217 0.000000838 8 1 -0.000001863 -0.000000265 0.000000266 9 6 -0.000000860 -0.000000837 0.000000341 10 1 0.000000696 -0.000000606 -0.000002418 11 1 0.000001384 -0.000000018 -0.000000873 12 6 -0.000001143 0.000002053 -0.000000868 13 1 0.000000210 0.000000227 -0.000002031 14 1 0.000000701 0.000000433 -0.000000673 15 6 0.000006675 0.000009764 0.000006873 16 6 -0.000006662 0.000009027 0.000001136 17 6 -0.000005518 -0.000004196 0.000000351 18 1 0.000002237 -0.000000422 -0.000000593 19 1 -0.000000402 0.000003729 0.000002767 20 1 -0.000000177 -0.000001516 0.000001441 21 1 -0.000000421 -0.000001370 0.000001400 22 8 0.000003245 -0.000005781 0.000003206 23 8 0.000004274 -0.000010891 -0.000006133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010891 RMS 0.000003274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009466 RMS 0.000001547 Search for a saddle point. Step number 19 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 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03848 0.00055 0.00194 0.00337 0.00507 Eigenvalues --- 0.01337 0.01436 0.01493 0.01598 0.02264 Eigenvalues --- 0.02424 0.02506 0.02775 0.03161 0.03511 Eigenvalues --- 0.03595 0.03984 0.04261 0.04641 0.05071 Eigenvalues --- 0.05140 0.05369 0.06706 0.07106 0.07339 Eigenvalues --- 0.07371 0.07839 0.08407 0.09055 0.09509 Eigenvalues --- 0.10040 0.10137 0.10479 0.11176 0.11678 Eigenvalues --- 0.11716 0.12637 0.14485 0.18567 0.18881 Eigenvalues --- 0.24178 0.25291 0.25728 0.25873 0.28477 Eigenvalues --- 0.29327 0.29739 0.30243 0.31292 0.31686 Eigenvalues --- 0.31824 0.32583 0.33730 0.35081 0.35083 Eigenvalues --- 0.35790 0.35868 0.37511 0.38575 0.38984 Eigenvalues --- 0.41364 0.41468 0.43664 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D73 1 0.56323 0.55914 0.17691 -0.17149 -0.15576 D82 R17 D2 D31 D35 1 0.15372 -0.12293 0.11867 -0.11859 0.11316 RFO step: Lambda0=1.549375385D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008566 RMS(Int)= 0.00000000 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 2.61366 0.00000 0.00000 0.00001 0.00001 2.61367 R2 2.66572 0.00000 0.00000 0.00000 0.00000 2.66571 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R5 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R6 4.34188 0.00000 0.00000 -0.00032 -0.00032 4.34156 R7 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R8 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R9 2.86173 0.00000 0.00000 -0.00001 -0.00001 2.86172 R10 4.34113 0.00000 0.00000 0.00040 0.00040 4.34153 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R13 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R14 2.94250 0.00000 0.00000 0.00000 0.00000 2.94250 R15 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R16 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R17 2.61516 0.00001 0.00000 0.00001 0.00001 2.61517 R18 2.04265 0.00000 0.00000 -0.00001 -0.00001 2.04265 R19 2.63214 -0.00001 0.00000 -0.00006 -0.00006 2.63207 R20 2.08770 0.00000 0.00000 0.00000 0.00000 2.08769 R21 2.06702 0.00000 0.00000 0.00001 0.00001 2.06702 R22 2.68507 0.00000 0.00000 0.00002 0.00002 2.68509 R23 2.68511 -0.00001 0.00000 -0.00004 -0.00004 2.68507 R24 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R25 2.63206 0.00000 0.00000 0.00004 0.00004 2.63209 A1 2.06881 0.00000 0.00000 -0.00002 -0.00002 2.06879 A2 2.09655 0.00000 0.00000 0.00001 0.00001 2.09656 A3 2.09084 0.00000 0.00000 0.00001 0.00001 2.09085 A4 2.07652 0.00000 0.00000 -0.00001 -0.00001 2.07651 A5 2.10506 0.00000 0.00000 -0.00002 -0.00002 2.10504 A6 1.69921 0.00000 0.00000 0.00009 0.00009 1.69929 A7 2.02402 0.00000 0.00000 -0.00002 -0.00002 2.02401 A8 1.73715 0.00000 0.00000 -0.00004 -0.00004 1.73710 A9 1.64499 0.00000 0.00000 0.00005 0.00005 1.64504 A10 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A11 2.10504 0.00000 0.00000 0.00003 0.00003 2.10507 A12 1.69934 0.00000 0.00000 -0.00006 -0.00006 1.69928 A13 2.02400 0.00000 0.00000 0.00001 0.00001 2.02401 A14 1.73701 0.00000 0.00000 0.00005 0.00005 1.73707 A15 1.64509 0.00000 0.00000 -0.00008 -0.00008 1.64502 A16 2.06878 0.00000 0.00000 0.00002 0.00002 2.06880 A17 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A18 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A19 1.88515 0.00000 0.00000 -0.00001 -0.00001 1.88514 A20 1.92308 0.00000 0.00000 0.00000 0.00000 1.92307 A21 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A22 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A23 1.90574 0.00000 0.00000 0.00001 0.00001 1.90575 A24 1.93716 0.00000 0.00000 -0.00001 -0.00001 1.93715 A25 1.96916 0.00000 0.00000 -0.00001 -0.00001 1.96915 A26 1.88515 0.00000 0.00000 0.00001 0.00001 1.88516 A27 1.92307 0.00000 0.00000 0.00000 0.00000 1.92306 A28 1.90575 0.00000 0.00000 0.00000 0.00000 1.90576 A29 1.93714 0.00000 0.00000 0.00001 0.00001 1.93715 A30 1.83810 0.00000 0.00000 -0.00001 -0.00001 1.83809 A31 1.86864 0.00000 0.00000 -0.00008 -0.00008 1.86856 A32 1.54510 0.00000 0.00000 -0.00009 -0.00009 1.54502 A33 1.78650 0.00000 0.00000 0.00005 0.00005 1.78655 A34 2.21776 0.00000 0.00000 0.00004 0.00004 2.21780 A35 1.90138 0.00000 0.00000 0.00002 0.00002 1.90140 A36 2.03565 0.00000 0.00000 0.00001 0.00001 2.03566 A37 1.92832 0.00000 0.00000 -0.00002 -0.00002 1.92830 A38 1.91837 0.00000 0.00000 0.00003 0.00003 1.91839 A39 1.91842 0.00000 0.00000 -0.00004 -0.00004 1.91838 A40 1.91298 0.00000 0.00000 -0.00001 -0.00001 1.91297 A41 1.91295 0.00000 0.00000 0.00002 0.00002 1.91297 A42 1.87197 0.00000 0.00000 0.00002 0.00002 1.87199 A43 1.86848 0.00000 0.00000 0.00007 0.00007 1.86855 A44 1.54507 0.00000 0.00000 0.00002 0.00002 1.54509 A45 1.78651 0.00000 0.00000 0.00002 0.00002 1.78654 A46 2.21780 0.00000 0.00000 -0.00002 -0.00002 2.21778 A47 1.90141 0.00000 0.00000 -0.00001 -0.00001 1.90140 A48 2.03567 0.00000 0.00000 -0.00003 -0.00003 2.03564 A49 1.84817 0.00000 0.00000 0.00001 0.00001 1.84818 A50 1.84815 0.00000 0.00000 0.00004 0.00004 1.84819 D1 2.98787 0.00000 0.00000 0.00005 0.00005 2.98792 D2 -0.58315 0.00000 0.00000 -0.00007 -0.00007 -0.58322 D3 1.15162 0.00000 0.00000 0.00005 0.00005 1.15166 D4 0.09420 0.00000 0.00000 0.00006 0.00006 0.09426 D5 2.80637 0.00000 0.00000 -0.00006 -0.00006 2.80631 D6 -1.74205 0.00000 0.00000 0.00006 0.00006 -1.74199 D7 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D8 -2.89449 0.00000 0.00000 0.00000 0.00000 -2.89449 D9 2.89445 0.00000 0.00000 0.00003 0.00003 2.89448 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.55558 0.00000 0.00000 0.00012 0.00012 -1.55546 D12 2.72839 0.00000 0.00000 0.00012 0.00012 2.72851 D13 0.55255 0.00000 0.00000 0.00014 0.00014 0.55269 D14 1.16888 0.00000 0.00000 0.00001 0.00001 1.16890 D15 -0.83033 0.00000 0.00000 0.00001 0.00001 -0.83032 D16 -3.00617 0.00000 0.00000 0.00003 0.00003 -3.00614 D17 2.96240 0.00000 0.00000 -0.00001 -0.00001 2.96239 D18 0.96319 0.00000 0.00000 -0.00001 -0.00001 0.96318 D19 -1.21265 0.00000 0.00000 0.00000 0.00000 -1.21264 D20 -0.99624 0.00000 0.00000 0.00005 0.00005 -0.99620 D21 3.04377 0.00000 0.00000 0.00005 0.00005 3.04382 D22 1.00233 0.00000 0.00000 0.00007 0.00007 1.00240 D23 -3.11036 0.00000 0.00000 0.00004 0.00004 -3.11032 D24 0.92966 0.00000 0.00000 0.00004 0.00004 0.92970 D25 -1.11179 0.00000 0.00000 0.00006 0.00006 -1.11172 D26 1.12662 0.00000 0.00000 0.00005 0.00005 1.12667 D27 -1.11655 0.00000 0.00000 0.00005 0.00005 -1.11650 D28 3.12519 0.00000 0.00000 0.00007 0.00007 3.12527 D29 -2.98790 0.00000 0.00000 0.00003 0.00003 -2.98787 D30 -0.09429 0.00000 0.00000 0.00007 0.00007 -0.09422 D31 0.58325 0.00000 0.00000 -0.00007 -0.00007 0.58318 D32 -2.80632 0.00000 0.00000 -0.00003 -0.00003 -2.80636 D33 -1.15172 0.00000 0.00000 0.00005 0.00005 -1.15167 D34 1.74189 0.00000 0.00000 0.00009 0.00009 1.74198 D35 -0.55267 0.00000 0.00000 0.00014 0.00014 -0.55253 D36 1.55549 0.00000 0.00000 0.00015 0.00015 1.55563 D37 -2.72848 0.00000 0.00000 0.00014 0.00014 -2.72834 D38 3.00617 0.00000 0.00000 0.00005 0.00005 3.00622 D39 -1.16886 0.00000 0.00000 0.00005 0.00005 -1.16880 D40 0.83036 0.00000 0.00000 0.00005 0.00005 0.83041 D41 1.21275 0.00000 0.00000 0.00003 0.00003 1.21278 D42 -2.96228 0.00000 0.00000 0.00003 0.00003 -2.96225 D43 -0.96306 0.00000 0.00000 0.00003 0.00003 -0.96304 D44 0.99626 0.00000 0.00000 0.00004 0.00004 0.99630 D45 -3.04376 0.00000 0.00000 0.00003 0.00003 -3.04373 D46 -1.00233 0.00000 0.00000 0.00003 0.00003 -1.00230 D47 3.11037 0.00000 0.00000 0.00004 0.00004 3.11041 D48 -0.92964 0.00000 0.00000 0.00003 0.00003 -0.92961 D49 1.11178 0.00000 0.00000 0.00002 0.00002 1.11181 D50 -1.12663 0.00000 0.00000 0.00004 0.00004 -1.12660 D51 1.11654 0.00000 0.00000 0.00003 0.00003 1.11657 D52 -3.12522 0.00000 0.00000 0.00002 0.00002 -3.12519 D53 0.00005 0.00000 0.00000 -0.00016 -0.00016 -0.00010 D54 -2.09630 0.00000 0.00000 -0.00017 -0.00017 -2.09648 D55 2.16816 0.00000 0.00000 -0.00016 -0.00016 2.16799 D56 2.09640 0.00000 0.00000 -0.00016 -0.00016 2.09625 D57 0.00004 0.00000 0.00000 -0.00017 -0.00017 -0.00012 D58 -2.01868 0.00000 0.00000 -0.00016 -0.00016 -2.01884 D59 -2.16807 0.00000 0.00000 -0.00015 -0.00015 -2.16821 D60 2.01876 0.00000 0.00000 -0.00016 -0.00016 2.01860 D61 0.00004 0.00000 0.00000 -0.00015 -0.00015 -0.00012 D62 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D63 1.77018 0.00000 0.00000 0.00002 0.00002 1.77020 D64 -1.91985 0.00000 0.00000 -0.00012 -0.00012 -1.91997 D65 -1.77033 0.00000 0.00000 0.00010 0.00010 -1.77023 D66 -0.00016 0.00000 0.00000 0.00018 0.00018 0.00002 D67 2.59300 0.00000 0.00000 0.00005 0.00005 2.59305 D68 1.91991 0.00000 0.00000 -0.00003 -0.00003 1.91988 D69 -2.59311 0.00000 0.00000 0.00005 0.00005 -2.59306 D70 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D71 2.16009 0.00000 0.00000 -0.00012 -0.00012 2.15997 D72 0.18560 0.00000 0.00000 -0.00006 -0.00006 0.18554 D73 -2.47175 0.00000 0.00000 -0.00019 -0.00019 -2.47194 D74 -1.78627 0.00000 0.00000 -0.00022 -0.00022 -1.78650 D75 2.37438 0.00000 0.00000 -0.00021 -0.00021 2.37418 D76 0.29884 0.00000 0.00000 -0.00024 -0.00024 0.29860 D77 1.78627 0.00000 0.00000 0.00021 0.00021 1.78648 D78 -2.37437 0.00000 0.00000 0.00017 0.00017 -2.37420 D79 -0.29880 0.00000 0.00000 0.00018 0.00018 -0.29862 D80 -2.16001 0.00000 0.00000 0.00011 0.00011 -2.15990 D81 -0.18568 0.00000 0.00000 0.00020 0.00020 -0.18548 D82 2.47185 0.00000 0.00000 0.00009 0.00009 2.47194 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000311 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.430089D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4106 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5144 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2976 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5144 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2972 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0863 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0978 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0975 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5571 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0978 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0975 -DE/DX = 0.0 ! ! R17 R(15,17) 1.3839 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0809 -DE/DX = 0.0 ! ! R19 R(15,23) 1.3929 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1048 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0938 -DE/DX = 0.0 ! ! R22 R(16,22) 1.4209 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4209 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0809 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5341 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1235 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7962 -DE/DX = 0.0 ! ! A4 A(1,2,6) 118.9758 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.6113 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3573 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.9679 -DE/DX = 0.0 ! ! A8 A(6,2,17) 99.5311 -DE/DX = 0.0 ! ! A9 A(9,2,17) 94.2509 -DE/DX = 0.0 ! ! A10 A(4,3,7) 118.9758 -DE/DX = 0.0 ! ! A11 A(4,3,12) 120.6099 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3651 -DE/DX = 0.0 ! ! A13 A(7,3,12) 115.9666 -DE/DX = 0.0 ! ! A14 A(7,3,15) 99.5236 -DE/DX = 0.0 ! ! A15 A(12,3,15) 94.2569 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5322 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.7968 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.124 -DE/DX = 0.0 ! ! A19 A(2,9,10) 108.0111 -DE/DX = 0.0 ! ! A20 A(2,9,11) 110.1842 -DE/DX = 0.0 ! ! A21 A(2,9,12) 112.8239 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3151 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.191 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9909 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8243 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.011 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.1836 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1916 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9902 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3155 -DE/DX = 0.0 ! ! A31 A(3,15,17) 107.0655 -DE/DX = 0.0 ! ! A32 A(3,15,18) 88.5279 -DE/DX = 0.0 ! ! A33 A(3,15,23) 102.3587 -DE/DX = 0.0 ! ! A34 A(17,15,18) 127.068 -DE/DX = 0.0 ! ! A35 A(17,15,23) 108.941 -DE/DX = 0.0 ! ! A36 A(18,15,23) 116.6343 -DE/DX = 0.0 ! ! A37 A(19,16,20) 110.4847 -DE/DX = 0.0 ! ! A38 A(19,16,22) 109.9143 -DE/DX = 0.0 ! ! A39 A(19,16,23) 109.9173 -DE/DX = 0.0 ! ! A40 A(20,16,22) 109.6055 -DE/DX = 0.0 ! ! A41 A(20,16,23) 109.6038 -DE/DX = 0.0 ! ! A42 A(22,16,23) 107.2559 -DE/DX = 0.0 ! ! A43 A(2,17,15) 107.0562 -DE/DX = 0.0 ! ! A44 A(2,17,21) 88.5258 -DE/DX = 0.0 ! ! A45 A(2,17,22) 102.3597 -DE/DX = 0.0 ! ! A46 A(15,17,21) 127.0707 -DE/DX = 0.0 ! ! A47 A(15,17,22) 108.9429 -DE/DX = 0.0 ! ! A48 A(21,17,22) 116.6356 -DE/DX = 0.0 ! ! A49 A(16,22,17) 105.8922 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8912 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 171.1922 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -33.4121 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.9828 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 5.3973 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) 160.793 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.8121 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0028 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -165.8422 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.8398 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -89.1284 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 156.325 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) 31.659 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 66.972 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -47.5746 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -172.2406 -DE/DX = 0.0 ! ! D17 D(17,2,9,10) 169.7332 -DE/DX = 0.0 ! ! D18 D(17,2,9,11) 55.1865 -DE/DX = 0.0 ! ! D19 D(17,2,9,12) -69.4795 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0806 -DE/DX = 0.0 ! ! D21 D(1,2,17,21) 174.3952 -DE/DX = 0.0 ! ! D22 D(1,2,17,22) 57.4291 -DE/DX = 0.0 ! ! D23 D(6,2,17,15) -178.2103 -DE/DX = 0.0 ! ! D24 D(6,2,17,21) 53.2655 -DE/DX = 0.0 ! ! D25 D(6,2,17,22) -63.7007 -DE/DX = 0.0 ! ! D26 D(9,2,17,15) 64.5508 -DE/DX = 0.0 ! ! D27 D(9,2,17,21) -63.9734 -DE/DX = 0.0 ! ! D28 D(9,2,17,22) 179.0605 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -171.1941 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -5.4024 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) 33.4177 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) -160.7906 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -65.9888 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) 99.8029 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) -31.6655 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 89.1229 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -156.3303 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) 172.2411 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -66.9706 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 47.5762 -DE/DX = 0.0 ! ! D41 D(15,3,12,9) 69.4855 -DE/DX = 0.0 ! ! D42 D(15,3,12,13) -169.7261 -DE/DX = 0.0 ! ! D43 D(15,3,12,14) -55.1793 -DE/DX = 0.0 ! ! D44 D(4,3,15,17) 57.0812 -DE/DX = 0.0 ! ! D45 D(4,3,15,18) -174.3947 -DE/DX = 0.0 ! ! D46 D(4,3,15,23) -57.4294 -DE/DX = 0.0 ! ! D47 D(7,3,15,17) 178.2112 -DE/DX = 0.0 ! ! D48 D(7,3,15,18) -53.2647 -DE/DX = 0.0 ! ! D49 D(7,3,15,23) 63.7006 -DE/DX = 0.0 ! ! D50 D(12,3,15,17) -64.5512 -DE/DX = 0.0 ! ! D51 D(12,3,15,18) 63.9729 -DE/DX = 0.0 ! ! D52 D(12,3,15,23) -179.0618 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) 0.0031 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -120.1093 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 124.2262 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 120.115 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0026 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -115.6619 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -124.221 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 115.6665 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0021 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0004 -DE/DX = 0.0 ! ! D63 D(3,15,17,21) 101.4239 -DE/DX = 0.0 ! ! D64 D(3,15,17,22) -109.9993 -DE/DX = 0.0 ! ! D65 D(18,15,17,2) -101.4325 -DE/DX = 0.0 ! ! D66 D(18,15,17,21) -0.009 -DE/DX = 0.0 ! ! D67 D(18,15,17,22) 148.5678 -DE/DX = 0.0 ! ! D68 D(23,15,17,2) 110.0025 -DE/DX = 0.0 ! ! D69 D(23,15,17,21) -148.574 -DE/DX = 0.0 ! ! D70 D(23,15,17,22) 0.0028 -DE/DX = 0.0 ! ! D71 D(3,15,23,16) 123.7641 -DE/DX = 0.0 ! ! D72 D(17,15,23,16) 10.6342 -DE/DX = 0.0 ! ! D73 D(18,15,23,16) -141.6206 -DE/DX = 0.0 ! ! D74 D(19,16,22,17) -102.346 -DE/DX = 0.0 ! ! D75 D(20,16,22,17) 136.0422 -DE/DX = 0.0 ! ! D76 D(23,16,22,17) 17.1221 -DE/DX = 0.0 ! ! D77 D(19,16,23,15) 102.3459 -DE/DX = 0.0 ! ! D78 D(20,16,23,15) -136.0414 -DE/DX = 0.0 ! ! D79 D(22,16,23,15) -17.1202 -DE/DX = 0.0 ! ! D80 D(2,17,22,16) -123.7595 -DE/DX = 0.0 ! ! D81 D(15,17,22,16) -10.6389 -DE/DX = 0.0 ! ! D82 D(21,17,22,16) 141.6268 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.221497 1.554001 0.075789 2 6 0 -3.542797 0.893596 -1.096202 3 6 0 -3.542611 3.625548 -1.095651 4 6 0 -3.221425 2.964638 0.076096 5 1 0 -2.757475 1.013987 0.896256 6 1 0 -3.405899 -0.184764 -1.148241 7 1 0 -3.405640 4.703921 -1.147239 8 1 0 -2.757346 3.504258 0.896788 9 6 0 -4.551427 1.481275 -2.060856 10 1 0 -5.547282 1.120386 -1.772339 11 1 0 -4.382289 1.088348 -3.071542 12 6 0 -4.551353 3.038380 -2.060512 13 1 0 -5.547154 3.399248 -1.771793 14 1 0 -4.382213 3.431725 -3.071037 15 6 0 -1.721004 2.951913 -2.322523 16 6 0 0.142802 2.259763 -1.278498 17 6 0 -1.720888 1.568029 -2.322936 18 1 0 -2.051459 3.603664 -3.119028 19 1 0 1.032951 2.259958 -1.932819 20 1 0 0.441247 2.259489 -0.226182 21 1 0 -2.051345 0.916659 -3.119745 22 8 0 -0.655645 1.115739 -1.547917 23 8 0 -0.655755 3.403889 -1.547256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383088 0.000000 3 C 2.401394 2.731952 0.000000 4 C 1.410637 2.401411 1.383095 0.000000 5 H 1.086323 2.145020 3.377037 2.166322 0.000000 6 H 2.134375 1.088259 3.813126 3.384045 2.457117 7 H 3.384037 3.813135 1.088260 2.134383 4.267505 8 H 2.166327 3.377054 2.145032 1.086322 2.490270 9 C 2.517788 1.514351 2.558757 2.921615 3.490148 10 H 3.002146 2.127570 3.279094 3.496797 3.862091 11 H 3.386734 2.155144 3.323642 3.843917 4.288237 12 C 2.921588 2.558745 1.514360 2.517784 4.007323 13 H 3.496738 3.279049 2.127575 3.002098 4.537650 14 H 3.843907 3.323656 2.155145 3.386745 4.921853 15 C 3.155557 3.009894 2.297227 2.829275 3.897482 16 C 3.694685 3.934881 3.934599 3.694564 3.833160 17 C 2.829470 2.297627 3.009699 3.155548 3.427049 18 H 3.972022 3.695995 2.513577 3.462079 4.829843 19 H 4.757437 4.848128 4.847830 4.757313 4.891159 20 H 3.742271 4.300605 4.300374 3.742162 3.611504 21 H 3.462210 2.513899 3.695797 3.971990 4.078769 22 O 3.067913 2.930707 3.852046 3.555147 3.225217 23 O 3.555192 3.852276 2.930361 3.067715 4.012432 6 7 8 9 10 6 H 0.000000 7 H 4.888685 0.000000 8 H 4.267510 2.457138 0.000000 9 C 2.218284 3.540194 4.007348 0.000000 10 H 2.584267 4.221268 4.537712 1.097821 0.000000 11 H 2.504643 4.210601 4.921860 1.097491 1.745327 12 C 3.540191 2.218277 3.490147 1.557104 2.180280 13 H 4.221247 2.584245 3.862043 2.180287 2.278862 14 H 4.210620 2.504631 4.288250 2.203032 2.895909 15 C 3.749206 2.699783 3.426814 3.200396 4.277569 16 C 4.311144 4.310752 3.832949 4.822231 5.824013 17 C 2.700268 3.748930 3.897416 2.843969 3.891636 18 H 4.480032 2.632931 4.078595 3.445882 4.494555 19 H 5.127925 5.127493 4.890942 5.639860 6.680108 20 H 4.650279 4.649961 3.611303 5.375727 6.288930 21 H 2.633396 4.479760 4.829767 2.773165 3.752144 22 O 3.068378 4.538509 4.012325 3.946370 4.896785 23 O 4.538825 3.067893 3.224921 4.374527 5.402970 11 12 13 14 15 11 H 0.000000 12 C 2.203041 0.000000 13 H 2.895949 1.097819 0.000000 14 H 2.343377 1.097492 1.745330 0.000000 15 C 3.334118 2.843765 3.891380 2.805801 0.000000 16 C 5.006363 4.822124 5.823862 5.006241 2.245626 17 C 2.805987 3.200364 4.277550 3.334017 1.383884 18 H 3.429554 2.772989 3.751895 2.337580 1.080925 19 H 5.656340 5.639742 6.679947 5.656198 2.866172 20 H 5.721376 5.375638 6.288792 5.721284 3.090215 21 H 2.337755 3.445825 4.494542 3.429412 2.210644 22 O 4.026172 4.374453 5.402906 4.644457 2.259765 23 O 4.644592 3.946227 4.896552 4.026061 1.392866 16 17 18 19 20 16 C 0.000000 17 C 2.245593 0.000000 18 H 3.163605 2.210622 0.000000 19 H 1.104763 2.866110 3.567383 0.000000 20 H 1.093818 3.090198 4.048326 1.806301 0.000000 21 H 3.163606 1.080921 2.687005 3.567370 4.048323 22 O 1.420878 1.392825 3.256755 2.075751 2.063570 23 O 1.420897 2.259772 2.111484 2.075805 2.063565 21 22 23 21 H 0.000000 22 O 2.111458 0.000000 23 O 3.256794 2.288150 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 -0.813379 -0.705399 1.466494 2 6 0 -1.101553 -1.365994 0.286027 3 6 0 -1.101195 1.365958 0.286097 4 6 0 -0.813220 0.705238 1.466551 5 1 0 -0.372712 -1.245294 2.299813 6 1 0 -0.963316 -2.444372 0.238061 7 1 0 -0.962751 2.444313 0.238199 8 1 0 -0.372428 1.244976 2.299906 9 6 0 -2.082544 -0.778425 -0.706786 10 1 0 -3.086162 -1.139199 -0.446397 11 1 0 -1.885004 -1.171545 -1.712232 12 6 0 -2.082372 0.778680 -0.706718 13 1 0 -3.085894 1.139663 -0.446254 14 1 0 -1.884781 1.171832 -1.712142 15 6 0 0.754232 0.691986 -0.888808 16 6 0 2.587814 -0.000094 0.207475 17 6 0 0.754265 -0.691898 -0.888971 18 1 0 0.446411 1.343615 -1.694429 19 1 0 3.496058 -0.000073 -0.421488 20 1 0 2.856470 -0.000197 1.267787 21 1 0 0.446361 -1.343390 -1.694665 22 8 0 1.797202 -1.144115 -0.084145 23 8 0 1.797230 1.144034 -0.083895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547290 0.9995651 0.9278124 ********************************************************************** 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 -1.10231 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60664 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43964 -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 -0.27482 -0.19686 Alpha occ. eigenvalues -- -0.19093 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08099 0.10834 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13048 0.13363 0.14442 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48359 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 -- 0.67849 0.68525 0.71908 0.73180 0.73725 Alpha virt. eigenvalues -- 0.75663 0.79309 0.80004 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83239 0.83401 0.84292 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88586 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97252 1.00718 Alpha virt. eigenvalues -- 1.03544 1.05394 1.10862 1.10926 1.12782 Alpha virt. eigenvalues -- 1.13932 1.17506 1.18895 1.24360 1.26860 Alpha virt. eigenvalues -- 1.29165 1.29975 1.35117 1.35530 1.39205 Alpha virt. eigenvalues -- 1.41892 1.43948 1.46727 1.52503 1.53453 Alpha virt. eigenvalues -- 1.58714 1.61229 1.63177 1.67228 1.69165 Alpha virt. eigenvalues -- 1.69286 1.72603 1.75014 1.82864 1.84219 Alpha virt. eigenvalues -- 1.84839 1.87498 1.87889 1.89309 1.89465 Alpha virt. eigenvalues -- 1.92898 1.92919 1.94404 1.94933 1.96435 Alpha virt. eigenvalues -- 1.97911 2.00677 2.00979 2.04419 2.04461 Alpha virt. eigenvalues -- 2.05551 2.08380 2.10161 2.14053 2.17036 Alpha virt. eigenvalues -- 2.17829 2.24472 2.24962 2.26374 2.27700 Alpha virt. eigenvalues -- 2.29990 2.32020 2.33737 2.36659 2.37549 Alpha virt. eigenvalues -- 2.38346 2.41931 2.42924 2.45240 2.45488 Alpha virt. eigenvalues -- 2.47736 2.48474 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55442 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62668 2.65631 2.70684 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74493 2.76871 2.77476 2.77828 Alpha virt. eigenvalues -- 2.78803 2.85035 2.86850 2.89116 2.92681 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05995 3.08744 3.13859 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25493 3.27215 3.28327 Alpha virt. eigenvalues -- 3.33204 3.35736 3.40857 3.41619 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64618 3.76095 4.06089 4.19341 Alpha virt. eigenvalues -- 4.25309 4.38481 4.40767 4.48633 4.50535 Alpha virt. eigenvalues -- 4.58256 4.69347 4.78009 5.04300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818122 0.559889 -0.045030 0.515929 0.376924 -0.037075 2 C 0.559889 4.967458 -0.024129 -0.045036 -0.047153 0.372390 3 C -0.045030 -0.024129 4.967523 0.559858 0.005745 0.000183 4 C 0.515929 -0.045036 0.559858 4.818178 -0.048277 0.007073 5 H 0.376924 -0.047153 0.005745 -0.048277 0.643526 -0.008520 6 H -0.037075 0.372390 0.000183 0.007073 -0.008520 0.641150 7 H 0.007073 0.000183 0.372388 -0.037074 -0.000153 -0.000004 8 H -0.048274 0.005745 -0.047152 0.376926 -0.007616 -0.000153 9 C -0.029269 0.370090 -0.037160 -0.028527 0.005447 -0.051644 10 H -0.005954 -0.035078 0.002364 0.001868 -0.000057 -0.000863 11 H 0.003701 -0.037314 0.001760 0.000902 -0.000195 -0.001712 12 C -0.028527 -0.037164 0.370072 -0.029265 -0.000059 0.005274 13 H 0.001868 0.002363 -0.035071 -0.005954 -0.000001 -0.000116 14 H 0.000902 0.001760 -0.037320 0.003701 0.000016 -0.000169 15 C -0.027200 -0.006191 0.112008 -0.014399 0.000268 0.001023 16 C 0.002103 0.001016 0.001017 0.002104 0.000110 -0.000070 17 C -0.014372 0.111973 -0.006201 -0.027210 -0.000075 -0.008890 18 H 0.001155 0.001523 -0.024681 -0.000233 0.000012 -0.000047 19 H 0.000171 -0.000104 -0.000104 0.000171 0.000002 0.000000 20 H -0.000030 0.000222 0.000222 -0.000030 0.000092 0.000004 21 H -0.000235 -0.024660 0.001523 0.001155 -0.000106 -0.000275 22 O 0.001432 -0.020549 -0.000027 0.002493 0.000500 0.000674 23 O 0.002490 -0.000026 -0.020565 0.001433 -0.000014 -0.000014 7 8 9 10 11 12 1 C 0.007073 -0.048274 -0.029269 -0.005954 0.003701 -0.028527 2 C 0.000183 0.005745 0.370090 -0.035078 -0.037314 -0.037164 3 C 0.372388 -0.047152 -0.037160 0.002364 0.001760 0.370072 4 C -0.037074 0.376926 -0.028527 0.001868 0.000902 -0.029265 5 H -0.000153 -0.007616 0.005447 -0.000057 -0.000195 -0.000059 6 H -0.000004 -0.000153 -0.051644 -0.000863 -0.001712 0.005274 7 H 0.641148 -0.008519 0.005274 -0.000116 -0.000169 -0.051642 8 H -0.008519 0.643519 -0.000059 -0.000001 0.000016 0.005447 9 C 0.005274 -0.000059 4.967709 0.378317 0.365187 0.332940 10 H -0.000116 -0.000001 0.378317 0.635985 -0.043610 -0.035258 11 H -0.000169 0.000016 0.365187 -0.043610 0.660567 -0.029229 12 C -0.051642 0.005447 0.332940 -0.035258 -0.029229 4.967745 13 H -0.000863 -0.000057 -0.035254 -0.012371 0.004889 0.378312 14 H -0.001711 -0.000195 -0.029231 0.004890 -0.012933 0.365184 15 C -0.008900 -0.000076 -0.008328 0.000407 0.000505 -0.016321 16 C -0.000071 0.000110 0.000009 0.000000 -0.000011 0.000009 17 C 0.001024 0.000268 -0.016297 0.002052 -0.005765 -0.008331 18 H -0.000277 -0.000106 0.000206 0.000013 -0.000488 -0.002767 19 H 0.000000 0.000002 0.000003 0.000000 0.000001 0.000003 20 H 0.000004 0.000092 -0.000003 0.000000 -0.000001 -0.000003 21 H -0.000047 0.000012 -0.002766 -0.000261 0.007392 0.000207 22 O -0.000014 -0.000014 0.000339 -0.000026 0.000146 0.000182 23 O 0.000675 0.000501 0.000182 -0.000001 -0.000005 0.000340 13 14 15 16 17 18 1 C 0.001868 0.000902 -0.027200 0.002103 -0.014372 0.001155 2 C 0.002363 0.001760 -0.006191 0.001016 0.111973 0.001523 3 C -0.035071 -0.037320 0.112008 0.001017 -0.006201 -0.024681 4 C -0.005954 0.003701 -0.014399 0.002104 -0.027210 -0.000233 5 H -0.000001 0.000016 0.000268 0.000110 -0.000075 0.000012 6 H -0.000116 -0.000169 0.001023 -0.000070 -0.008890 -0.000047 7 H -0.000863 -0.001711 -0.008900 -0.000071 0.001024 -0.000277 8 H -0.000057 -0.000195 -0.000076 0.000110 0.000268 -0.000106 9 C -0.035254 -0.029231 -0.008328 0.000009 -0.016297 0.000206 10 H -0.012371 0.004890 0.000407 0.000000 0.002052 0.000013 11 H 0.004889 -0.012933 0.000505 -0.000011 -0.005765 -0.000488 12 C 0.378312 0.365184 -0.016321 0.000009 -0.008331 -0.002767 13 H 0.635977 -0.043607 0.002053 0.000000 0.000407 -0.000262 14 H -0.043607 0.660574 -0.005766 -0.000011 0.000505 0.007396 15 C 0.002053 -0.005766 4.863930 -0.060596 0.509229 0.375791 16 C 0.000000 -0.000011 -0.060596 4.533662 -0.060598 0.005298 17 C 0.000407 0.000505 0.509229 -0.060598 4.863857 -0.044832 18 H -0.000262 0.007396 0.375791 0.005298 -0.044832 0.596158 19 H 0.000000 0.000001 0.004740 0.354448 0.004741 0.000718 20 H 0.000000 -0.000001 0.004915 0.379871 0.004915 -0.000319 21 H 0.000013 -0.000488 -0.044836 0.005298 0.375796 -0.000350 22 O -0.000001 -0.000005 -0.041712 0.265485 0.229510 0.002105 23 O -0.000026 0.000147 0.229483 0.265484 -0.041709 -0.033540 19 20 21 22 23 1 C 0.000171 -0.000030 -0.000235 0.001432 0.002490 2 C -0.000104 0.000222 -0.024660 -0.020549 -0.000026 3 C -0.000104 0.000222 0.001523 -0.000027 -0.020565 4 C 0.000171 -0.000030 0.001155 0.002493 0.001433 5 H 0.000002 0.000092 -0.000106 0.000500 -0.000014 6 H 0.000000 0.000004 -0.000275 0.000674 -0.000014 7 H 0.000000 0.000004 -0.000047 -0.000014 0.000675 8 H 0.000002 0.000092 0.000012 -0.000014 0.000501 9 C 0.000003 -0.000003 -0.002766 0.000339 0.000182 10 H 0.000000 0.000000 -0.000261 -0.000026 -0.000001 11 H 0.000001 -0.000001 0.007392 0.000146 -0.000005 12 C 0.000003 -0.000003 0.000207 0.000182 0.000340 13 H 0.000000 0.000000 0.000013 -0.000001 -0.000026 14 H 0.000001 -0.000001 -0.000488 -0.000005 0.000147 15 C 0.004740 0.004915 -0.044836 -0.041712 0.229483 16 C 0.354448 0.379871 0.005298 0.265485 0.265484 17 C 0.004741 0.004915 0.375796 0.229510 -0.041709 18 H 0.000718 -0.000319 -0.000350 0.002105 -0.033540 19 H 0.717096 -0.069599 0.000718 -0.050000 -0.049995 20 H -0.069599 0.635418 -0.000319 -0.033606 -0.033608 21 H 0.000718 -0.000319 0.596142 -0.033543 0.002105 22 O -0.050000 -0.033606 -0.033543 8.217339 -0.045900 23 O -0.049995 -0.033608 0.002105 -0.045900 8.217404 Mulliken charges: 1 1 C -0.055793 2 C -0.117207 3 C -0.117222 4 C -0.055786 5 H 0.079583 6 H 0.081781 7 H 0.081792 8 H 0.079584 9 C -0.187166 10 H 0.107698 11 H 0.086366 12 C -0.187150 13 H 0.107698 14 H 0.086360 15 C 0.129972 16 C 0.305333 17 C 0.130003 18 H 0.117530 19 H 0.086986 20 H 0.111763 21 H 0.117526 22 O -0.494809 23 O -0.494841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023790 2 C -0.035426 3 C -0.035430 4 C 0.023798 9 C 0.006898 12 C 0.006908 15 C 0.247502 16 C 0.504081 17 C 0.247529 22 O -0.494809 23 O -0.494841 Electronic spatial extent (au): = 1484.4852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1344 Y= 0.0000 Z= -1.0824 Tot= 1.0907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4507 YY= -66.3478 ZZ= -62.1798 XY= -0.0003 XZ= 2.8320 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5421 YY= -2.3550 ZZ= 1.8130 XY= -0.0003 XZ= 2.8320 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8744 YYY= 0.0005 ZZZ= -0.9563 XYY= -4.1259 XXY= -0.0020 XXZ= 0.4502 XZZ= 10.9234 YZZ= -0.0016 YYZ= -2.7879 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.7999 YYYY= -453.9207 ZZZZ= -375.2997 XXXY= -0.0079 XXXZ= 18.8770 YYYX= 0.0027 YYYZ= -0.0012 ZZZX= 10.4171 ZZZY= 0.0015 XXYY= -281.2443 XXZZ= -254.8843 YYZZ= -134.6227 XXYZ= -0.0011 YYXZ= 1.2666 ZZXY= 0.0002 N-N= 6.492928168878D+02 E-N=-2.463742298084D+03 KE= 4.958946789255D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RB3LYP|6-31G(d,p)|C9H12O2|YW14115|1 3-Dec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=con nectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.22149 65463,1.5540012114,0.0757891968|C,-3.5427971697,0.8935960349,-1.096201 6588|C,-3.5426105366,3.6255484302,-1.0956506368|C,-3.2214253362,2.9646 378398,0.0760959384|H,-2.7574746709,1.0139874653,0.8962559701|H,-3.405 8991798,-0.1847635432,-1.148241002|H,-3.4056403314,4.7039213463,-1.147 2388306|H,-2.7573462744,3.5042575652,0.8967882144|C,-4.5514270691,1.48 12754027,-2.0608559|H,-5.5472824633,1.1203858955,-1.7723385871|H,-4.38 22892251,1.0883478353,-3.0715424122|C,-4.55135267,3.0383796479,-2.0605 119191|H,-5.5471541133,3.3992481924,-1.771792602|H,-4.3822126634,3.431 7247018,-3.0710366175|C,-1.7210044267,2.9519129084,-2.3225234348|C,0.1 428021364,2.2597632924,-1.278498119|C,-1.7208882497,1.5680285261,-2.32 29356436|H,-2.0514589366,3.6036638464,-3.1190277659|H,1.032950881,2.25 99576608,-1.9328190517|H,0.4412469319,2.2594894494,-0.2261821176|H,-2. 0513453968,0.9166590389,-3.1197452773|O,-0.6556452222,1.1157394028,-1. 5479172778|O,-0.6557553078,3.4038890392,-1.5472564659||Version=EM64W-G 09RevD.01|State=1-A|HF=-500.5083839|RMSD=6.667e-009|RMSF=3.274e-006|Di pole=-0.064847,0.000077,-0.4241827|Quadrupole=0.5224448,-1.7509112,1.2 284664,-0.0005102,2.128788,-0.0008427|PG=C01 [X(C9H12O2)]||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 55 minutes 13.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 21:41:12 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=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2214965463,1.5540012114,0.0757891968 C,0,-3.5427971697,0.8935960349,-1.0962016588 C,0,-3.5426105366,3.6255484302,-1.0956506368 C,0,-3.2214253362,2.9646378398,0.0760959384 H,0,-2.7574746709,1.0139874653,0.8962559701 H,0,-3.4058991798,-0.1847635432,-1.148241002 H,0,-3.4056403314,4.7039213463,-1.1472388306 H,0,-2.7573462744,3.5042575652,0.8967882144 C,0,-4.5514270691,1.4812754027,-2.0608559 H,0,-5.5472824633,1.1203858955,-1.7723385871 H,0,-4.3822892251,1.0883478353,-3.0715424122 C,0,-4.55135267,3.0383796479,-2.0605119191 H,0,-5.5471541133,3.3992481924,-1.771792602 H,0,-4.3822126634,3.4317247018,-3.0710366175 C,0,-1.7210044267,2.9519129084,-2.3225234348 C,0,0.1428021364,2.2597632924,-1.278498119 C,0,-1.7208882497,1.5680285261,-2.3229356436 H,0,-2.0514589366,3.6036638464,-3.1190277659 H,0,1.032950881,2.2599576608,-1.9328190517 H,0,0.4412469319,2.2594894494,-0.2261821176 H,0,-2.0513453968,0.9166590389,-3.1197452773 O,0,-0.6556452222,1.1157394028,-1.5479172778 O,0,-0.6557553078,3.4038890392,-1.5472564659 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4106 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5144 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2976 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5144 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2972 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0978 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0975 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5571 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0978 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0975 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.3839 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0809 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.1048 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0938 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.4209 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4209 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0809 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3928 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5341 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1235 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7962 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 118.9758 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.6113 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.3573 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 115.9679 calculate D2E/DX2 analytically ! ! A8 A(6,2,17) 99.5311 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 94.2509 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 118.9758 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 120.6099 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.3651 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 115.9666 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 99.5236 calculate D2E/DX2 analytically ! ! A15 A(12,3,15) 94.2569 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5322 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.7968 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.124 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 108.0111 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 110.1842 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 112.8239 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3151 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.191 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9909 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 112.8243 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 108.011 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 110.1836 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1916 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9902 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3155 calculate D2E/DX2 analytically ! ! A31 A(3,15,17) 107.0655 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 88.5279 calculate D2E/DX2 analytically ! ! A33 A(3,15,23) 102.3587 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 127.068 calculate D2E/DX2 analytically ! ! A35 A(17,15,23) 108.941 calculate D2E/DX2 analytically ! ! A36 A(18,15,23) 116.6343 calculate D2E/DX2 analytically ! ! A37 A(19,16,20) 110.4847 calculate D2E/DX2 analytically ! ! A38 A(19,16,22) 109.9143 calculate D2E/DX2 analytically ! ! A39 A(19,16,23) 109.9173 calculate D2E/DX2 analytically ! ! A40 A(20,16,22) 109.6055 calculate D2E/DX2 analytically ! ! A41 A(20,16,23) 109.6038 calculate D2E/DX2 analytically ! ! A42 A(22,16,23) 107.2559 calculate D2E/DX2 analytically ! ! A43 A(2,17,15) 107.0562 calculate D2E/DX2 analytically ! ! A44 A(2,17,21) 88.5258 calculate D2E/DX2 analytically ! ! A45 A(2,17,22) 102.3597 calculate D2E/DX2 analytically ! ! A46 A(15,17,21) 127.0707 calculate D2E/DX2 analytically ! ! A47 A(15,17,22) 108.9429 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 116.6356 calculate D2E/DX2 analytically ! ! A49 A(16,22,17) 105.8922 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8912 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 171.1922 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -33.4121 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.9828 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 5.3973 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) 160.793 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -99.8121 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0028 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -165.8422 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.8398 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -89.1284 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 156.325 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) 31.659 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 66.972 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -47.5746 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) -172.2406 calculate D2E/DX2 analytically ! ! D17 D(17,2,9,10) 169.7332 calculate D2E/DX2 analytically ! ! D18 D(17,2,9,11) 55.1865 calculate D2E/DX2 analytically ! ! D19 D(17,2,9,12) -69.4795 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.0806 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,21) 174.3952 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) 57.4291 calculate D2E/DX2 analytically ! ! D23 D(6,2,17,15) -178.2103 calculate D2E/DX2 analytically ! ! D24 D(6,2,17,21) 53.2655 calculate D2E/DX2 analytically ! ! D25 D(6,2,17,22) -63.7007 calculate D2E/DX2 analytically ! ! D26 D(9,2,17,15) 64.5508 calculate D2E/DX2 analytically ! ! D27 D(9,2,17,21) -63.9734 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,22) 179.0605 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) -171.1941 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -5.4024 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) 33.4177 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) -160.7906 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.9888 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) 99.8029 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) -31.6655 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 89.1229 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -156.3303 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) 172.2411 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -66.9706 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 47.5762 calculate D2E/DX2 analytically ! ! D41 D(15,3,12,9) 69.4855 calculate D2E/DX2 analytically ! ! D42 D(15,3,12,13) -169.7261 calculate D2E/DX2 analytically ! ! D43 D(15,3,12,14) -55.1793 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,17) 57.0812 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,18) -174.3947 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,23) -57.4294 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,17) 178.2112 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,18) -53.2647 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,23) 63.7006 calculate D2E/DX2 analytically ! ! D50 D(12,3,15,17) -64.5512 calculate D2E/DX2 analytically ! ! D51 D(12,3,15,18) 63.9729 calculate D2E/DX2 analytically ! ! D52 D(12,3,15,23) -179.0618 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) 0.0031 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -120.1093 calculate D2E/DX2 analytically ! ! D55 D(2,9,12,14) 124.2262 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 120.115 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0026 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -115.6619 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -124.221 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 115.6665 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0021 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0004 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,21) 101.4239 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,22) -109.9993 calculate D2E/DX2 analytically ! ! D65 D(18,15,17,2) -101.4325 calculate D2E/DX2 analytically ! ! D66 D(18,15,17,21) -0.009 calculate D2E/DX2 analytically ! ! D67 D(18,15,17,22) 148.5678 calculate D2E/DX2 analytically ! ! D68 D(23,15,17,2) 110.0025 calculate D2E/DX2 analytically ! ! D69 D(23,15,17,21) -148.574 calculate D2E/DX2 analytically ! ! D70 D(23,15,17,22) 0.0028 calculate D2E/DX2 analytically ! ! D71 D(3,15,23,16) 123.7641 calculate D2E/DX2 analytically ! ! D72 D(17,15,23,16) 10.6342 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,16) -141.6206 calculate D2E/DX2 analytically ! ! D74 D(19,16,22,17) -102.346 calculate D2E/DX2 analytically ! ! D75 D(20,16,22,17) 136.0422 calculate D2E/DX2 analytically ! ! D76 D(23,16,22,17) 17.1221 calculate D2E/DX2 analytically ! ! D77 D(19,16,23,15) 102.3459 calculate D2E/DX2 analytically ! ! D78 D(20,16,23,15) -136.0414 calculate D2E/DX2 analytically ! ! D79 D(22,16,23,15) -17.1202 calculate D2E/DX2 analytically ! ! D80 D(2,17,22,16) -123.7595 calculate D2E/DX2 analytically ! ! D81 D(15,17,22,16) -10.6389 calculate D2E/DX2 analytically ! ! D82 D(21,17,22,16) 141.6268 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 -3.221497 1.554001 0.075789 2 6 0 -3.542797 0.893596 -1.096202 3 6 0 -3.542611 3.625548 -1.095651 4 6 0 -3.221425 2.964638 0.076096 5 1 0 -2.757475 1.013987 0.896256 6 1 0 -3.405899 -0.184764 -1.148241 7 1 0 -3.405640 4.703921 -1.147239 8 1 0 -2.757346 3.504258 0.896788 9 6 0 -4.551427 1.481275 -2.060856 10 1 0 -5.547282 1.120386 -1.772339 11 1 0 -4.382289 1.088348 -3.071542 12 6 0 -4.551353 3.038380 -2.060512 13 1 0 -5.547154 3.399248 -1.771793 14 1 0 -4.382213 3.431725 -3.071037 15 6 0 -1.721004 2.951913 -2.322523 16 6 0 0.142802 2.259763 -1.278498 17 6 0 -1.720888 1.568029 -2.322936 18 1 0 -2.051459 3.603664 -3.119028 19 1 0 1.032951 2.259958 -1.932819 20 1 0 0.441247 2.259489 -0.226182 21 1 0 -2.051345 0.916659 -3.119745 22 8 0 -0.655645 1.115739 -1.547917 23 8 0 -0.655755 3.403889 -1.547256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383088 0.000000 3 C 2.401394 2.731952 0.000000 4 C 1.410637 2.401411 1.383095 0.000000 5 H 1.086323 2.145020 3.377037 2.166322 0.000000 6 H 2.134375 1.088259 3.813126 3.384045 2.457117 7 H 3.384037 3.813135 1.088260 2.134383 4.267505 8 H 2.166327 3.377054 2.145032 1.086322 2.490270 9 C 2.517788 1.514351 2.558757 2.921615 3.490148 10 H 3.002146 2.127570 3.279094 3.496797 3.862091 11 H 3.386734 2.155144 3.323642 3.843917 4.288237 12 C 2.921588 2.558745 1.514360 2.517784 4.007323 13 H 3.496738 3.279049 2.127575 3.002098 4.537650 14 H 3.843907 3.323656 2.155145 3.386745 4.921853 15 C 3.155557 3.009894 2.297227 2.829275 3.897482 16 C 3.694685 3.934881 3.934599 3.694564 3.833160 17 C 2.829470 2.297627 3.009699 3.155548 3.427049 18 H 3.972022 3.695995 2.513577 3.462079 4.829843 19 H 4.757437 4.848128 4.847830 4.757313 4.891159 20 H 3.742271 4.300605 4.300374 3.742162 3.611504 21 H 3.462210 2.513899 3.695797 3.971990 4.078769 22 O 3.067913 2.930707 3.852046 3.555147 3.225217 23 O 3.555192 3.852276 2.930361 3.067715 4.012432 6 7 8 9 10 6 H 0.000000 7 H 4.888685 0.000000 8 H 4.267510 2.457138 0.000000 9 C 2.218284 3.540194 4.007348 0.000000 10 H 2.584267 4.221268 4.537712 1.097821 0.000000 11 H 2.504643 4.210601 4.921860 1.097491 1.745327 12 C 3.540191 2.218277 3.490147 1.557104 2.180280 13 H 4.221247 2.584245 3.862043 2.180287 2.278862 14 H 4.210620 2.504631 4.288250 2.203032 2.895909 15 C 3.749206 2.699783 3.426814 3.200396 4.277569 16 C 4.311144 4.310752 3.832949 4.822231 5.824013 17 C 2.700268 3.748930 3.897416 2.843969 3.891636 18 H 4.480032 2.632931 4.078595 3.445882 4.494555 19 H 5.127925 5.127493 4.890942 5.639860 6.680108 20 H 4.650279 4.649961 3.611303 5.375727 6.288930 21 H 2.633396 4.479760 4.829767 2.773165 3.752144 22 O 3.068378 4.538509 4.012325 3.946370 4.896785 23 O 4.538825 3.067893 3.224921 4.374527 5.402970 11 12 13 14 15 11 H 0.000000 12 C 2.203041 0.000000 13 H 2.895949 1.097819 0.000000 14 H 2.343377 1.097492 1.745330 0.000000 15 C 3.334118 2.843765 3.891380 2.805801 0.000000 16 C 5.006363 4.822124 5.823862 5.006241 2.245626 17 C 2.805987 3.200364 4.277550 3.334017 1.383884 18 H 3.429554 2.772989 3.751895 2.337580 1.080925 19 H 5.656340 5.639742 6.679947 5.656198 2.866172 20 H 5.721376 5.375638 6.288792 5.721284 3.090215 21 H 2.337755 3.445825 4.494542 3.429412 2.210644 22 O 4.026172 4.374453 5.402906 4.644457 2.259765 23 O 4.644592 3.946227 4.896552 4.026061 1.392866 16 17 18 19 20 16 C 0.000000 17 C 2.245593 0.000000 18 H 3.163605 2.210622 0.000000 19 H 1.104763 2.866110 3.567383 0.000000 20 H 1.093818 3.090198 4.048326 1.806301 0.000000 21 H 3.163606 1.080921 2.687005 3.567370 4.048323 22 O 1.420878 1.392825 3.256755 2.075751 2.063570 23 O 1.420897 2.259772 2.111484 2.075805 2.063565 21 22 23 21 H 0.000000 22 O 2.111458 0.000000 23 O 3.256794 2.288150 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 -0.813379 -0.705399 1.466494 2 6 0 -1.101553 -1.365994 0.286027 3 6 0 -1.101195 1.365958 0.286097 4 6 0 -0.813220 0.705238 1.466551 5 1 0 -0.372712 -1.245294 2.299813 6 1 0 -0.963316 -2.444372 0.238061 7 1 0 -0.962751 2.444313 0.238199 8 1 0 -0.372428 1.244976 2.299906 9 6 0 -2.082544 -0.778425 -0.706786 10 1 0 -3.086162 -1.139199 -0.446397 11 1 0 -1.885004 -1.171545 -1.712232 12 6 0 -2.082372 0.778680 -0.706718 13 1 0 -3.085894 1.139663 -0.446254 14 1 0 -1.884781 1.171832 -1.712142 15 6 0 0.754232 0.691986 -0.888808 16 6 0 2.587814 -0.000094 0.207475 17 6 0 0.754265 -0.691898 -0.888971 18 1 0 0.446411 1.343615 -1.694429 19 1 0 3.496058 -0.000073 -0.421488 20 1 0 2.856470 -0.000197 1.267787 21 1 0 0.446361 -1.343390 -1.694665 22 8 0 1.797202 -1.144115 -0.084145 23 8 0 1.797230 1.144034 -0.083895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547290 0.9995651 0.9278124 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 649.2928168878 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\endo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508383896 A.U. after 1 cycles NFock= 1 Conv=0.47D-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. Keep R1 ints in memory in canonical form, NReq=329008707. 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. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.22D-10 3.49D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.77D-13 1.10D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 408 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 -1.10231 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60664 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43964 -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 -0.27482 -0.19686 Alpha occ. eigenvalues -- -0.19093 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08099 0.10834 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13048 0.13363 0.14442 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48359 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 -- 0.67849 0.68525 0.71908 0.73180 0.73725 Alpha virt. eigenvalues -- 0.75663 0.79309 0.80004 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83239 0.83401 0.84292 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88586 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97252 1.00718 Alpha virt. eigenvalues -- 1.03544 1.05394 1.10862 1.10926 1.12782 Alpha virt. eigenvalues -- 1.13932 1.17506 1.18895 1.24360 1.26860 Alpha virt. eigenvalues -- 1.29165 1.29975 1.35117 1.35530 1.39205 Alpha virt. eigenvalues -- 1.41892 1.43948 1.46727 1.52503 1.53453 Alpha virt. eigenvalues -- 1.58714 1.61229 1.63177 1.67228 1.69165 Alpha virt. eigenvalues -- 1.69286 1.72603 1.75014 1.82864 1.84219 Alpha virt. eigenvalues -- 1.84839 1.87498 1.87889 1.89309 1.89465 Alpha virt. eigenvalues -- 1.92898 1.92919 1.94404 1.94933 1.96435 Alpha virt. eigenvalues -- 1.97911 2.00677 2.00979 2.04419 2.04461 Alpha virt. eigenvalues -- 2.05551 2.08380 2.10161 2.14053 2.17036 Alpha virt. eigenvalues -- 2.17829 2.24472 2.24962 2.26374 2.27700 Alpha virt. eigenvalues -- 2.29990 2.32020 2.33737 2.36659 2.37549 Alpha virt. eigenvalues -- 2.38346 2.41931 2.42924 2.45240 2.45488 Alpha virt. eigenvalues -- 2.47736 2.48474 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55442 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62668 2.65631 2.70684 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74493 2.76871 2.77476 2.77828 Alpha virt. eigenvalues -- 2.78803 2.85035 2.86850 2.89116 2.92681 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05995 3.08744 3.13859 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25493 3.27215 3.28327 Alpha virt. eigenvalues -- 3.33204 3.35736 3.40857 3.41619 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64618 3.76095 4.06089 4.19341 Alpha virt. eigenvalues -- 4.25309 4.38481 4.40767 4.48633 4.50535 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78009 5.04300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818120 0.559889 -0.045030 0.515929 0.376924 -0.037075 2 C 0.559889 4.967459 -0.024129 -0.045036 -0.047153 0.372390 3 C -0.045030 -0.024129 4.967524 0.559858 0.005745 0.000183 4 C 0.515929 -0.045036 0.559858 4.818178 -0.048276 0.007073 5 H 0.376924 -0.047153 0.005745 -0.048276 0.643526 -0.008520 6 H -0.037075 0.372390 0.000183 0.007073 -0.008520 0.641150 7 H 0.007073 0.000183 0.372388 -0.037074 -0.000153 -0.000004 8 H -0.048274 0.005745 -0.047152 0.376926 -0.007616 -0.000153 9 C -0.029269 0.370089 -0.037160 -0.028527 0.005447 -0.051644 10 H -0.005954 -0.035078 0.002364 0.001868 -0.000057 -0.000863 11 H 0.003701 -0.037314 0.001760 0.000902 -0.000195 -0.001712 12 C -0.028526 -0.037164 0.370072 -0.029265 -0.000059 0.005274 13 H 0.001868 0.002363 -0.035071 -0.005954 -0.000001 -0.000116 14 H 0.000902 0.001760 -0.037320 0.003701 0.000016 -0.000169 15 C -0.027200 -0.006191 0.112008 -0.014399 0.000268 0.001023 16 C 0.002103 0.001016 0.001017 0.002104 0.000110 -0.000070 17 C -0.014372 0.111973 -0.006201 -0.027210 -0.000075 -0.008890 18 H 0.001155 0.001523 -0.024681 -0.000233 0.000012 -0.000047 19 H 0.000171 -0.000104 -0.000104 0.000171 0.000002 0.000000 20 H -0.000030 0.000222 0.000222 -0.000030 0.000092 0.000004 21 H -0.000235 -0.024660 0.001523 0.001155 -0.000106 -0.000275 22 O 0.001432 -0.020549 -0.000027 0.002493 0.000500 0.000674 23 O 0.002490 -0.000026 -0.020565 0.001433 -0.000014 -0.000014 7 8 9 10 11 12 1 C 0.007073 -0.048274 -0.029269 -0.005954 0.003701 -0.028526 2 C 0.000183 0.005745 0.370089 -0.035078 -0.037314 -0.037164 3 C 0.372388 -0.047152 -0.037160 0.002364 0.001760 0.370072 4 C -0.037074 0.376926 -0.028527 0.001868 0.000902 -0.029265 5 H -0.000153 -0.007616 0.005447 -0.000057 -0.000195 -0.000059 6 H -0.000004 -0.000153 -0.051644 -0.000863 -0.001712 0.005274 7 H 0.641147 -0.008519 0.005274 -0.000116 -0.000169 -0.051642 8 H -0.008519 0.643519 -0.000059 -0.000001 0.000016 0.005447 9 C 0.005274 -0.000059 4.967709 0.378317 0.365187 0.332940 10 H -0.000116 -0.000001 0.378317 0.635985 -0.043610 -0.035258 11 H -0.000169 0.000016 0.365187 -0.043610 0.660567 -0.029229 12 C -0.051642 0.005447 0.332940 -0.035258 -0.029229 4.967745 13 H -0.000863 -0.000057 -0.035254 -0.012371 0.004889 0.378312 14 H -0.001711 -0.000195 -0.029231 0.004890 -0.012933 0.365184 15 C -0.008900 -0.000076 -0.008328 0.000407 0.000505 -0.016321 16 C -0.000071 0.000110 0.000009 0.000000 -0.000011 0.000009 17 C 0.001024 0.000268 -0.016297 0.002052 -0.005765 -0.008331 18 H -0.000277 -0.000106 0.000206 0.000013 -0.000488 -0.002767 19 H 0.000000 0.000002 0.000003 0.000000 0.000001 0.000003 20 H 0.000004 0.000092 -0.000003 0.000000 -0.000001 -0.000003 21 H -0.000047 0.000012 -0.002766 -0.000261 0.007392 0.000207 22 O -0.000014 -0.000014 0.000339 -0.000026 0.000146 0.000182 23 O 0.000675 0.000501 0.000182 -0.000001 -0.000005 0.000340 13 14 15 16 17 18 1 C 0.001868 0.000902 -0.027200 0.002103 -0.014372 0.001155 2 C 0.002363 0.001760 -0.006191 0.001016 0.111973 0.001523 3 C -0.035071 -0.037320 0.112008 0.001017 -0.006201 -0.024681 4 C -0.005954 0.003701 -0.014399 0.002104 -0.027210 -0.000233 5 H -0.000001 0.000016 0.000268 0.000110 -0.000075 0.000012 6 H -0.000116 -0.000169 0.001023 -0.000070 -0.008890 -0.000047 7 H -0.000863 -0.001711 -0.008900 -0.000071 0.001024 -0.000277 8 H -0.000057 -0.000195 -0.000076 0.000110 0.000268 -0.000106 9 C -0.035254 -0.029231 -0.008328 0.000009 -0.016297 0.000206 10 H -0.012371 0.004890 0.000407 0.000000 0.002052 0.000013 11 H 0.004889 -0.012933 0.000505 -0.000011 -0.005765 -0.000488 12 C 0.378312 0.365184 -0.016321 0.000009 -0.008331 -0.002767 13 H 0.635977 -0.043607 0.002053 0.000000 0.000407 -0.000262 14 H -0.043607 0.660574 -0.005766 -0.000011 0.000505 0.007396 15 C 0.002053 -0.005766 4.863931 -0.060596 0.509229 0.375791 16 C 0.000000 -0.000011 -0.060596 4.533661 -0.060598 0.005298 17 C 0.000407 0.000505 0.509229 -0.060598 4.863856 -0.044832 18 H -0.000262 0.007396 0.375791 0.005298 -0.044832 0.596158 19 H 0.000000 0.000001 0.004740 0.354448 0.004741 0.000718 20 H 0.000000 -0.000001 0.004915 0.379871 0.004915 -0.000319 21 H 0.000013 -0.000488 -0.044836 0.005298 0.375796 -0.000350 22 O -0.000001 -0.000005 -0.041712 0.265485 0.229510 0.002105 23 O -0.000026 0.000147 0.229483 0.265484 -0.041709 -0.033540 19 20 21 22 23 1 C 0.000171 -0.000030 -0.000235 0.001432 0.002490 2 C -0.000104 0.000222 -0.024660 -0.020549 -0.000026 3 C -0.000104 0.000222 0.001523 -0.000027 -0.020565 4 C 0.000171 -0.000030 0.001155 0.002493 0.001433 5 H 0.000002 0.000092 -0.000106 0.000500 -0.000014 6 H 0.000000 0.000004 -0.000275 0.000674 -0.000014 7 H 0.000000 0.000004 -0.000047 -0.000014 0.000675 8 H 0.000002 0.000092 0.000012 -0.000014 0.000501 9 C 0.000003 -0.000003 -0.002766 0.000339 0.000182 10 H 0.000000 0.000000 -0.000261 -0.000026 -0.000001 11 H 0.000001 -0.000001 0.007392 0.000146 -0.000005 12 C 0.000003 -0.000003 0.000207 0.000182 0.000340 13 H 0.000000 0.000000 0.000013 -0.000001 -0.000026 14 H 0.000001 -0.000001 -0.000488 -0.000005 0.000147 15 C 0.004740 0.004915 -0.044836 -0.041712 0.229483 16 C 0.354448 0.379871 0.005298 0.265485 0.265484 17 C 0.004741 0.004915 0.375796 0.229510 -0.041709 18 H 0.000718 -0.000319 -0.000350 0.002105 -0.033540 19 H 0.717096 -0.069599 0.000718 -0.050000 -0.049995 20 H -0.069599 0.635418 -0.000319 -0.033606 -0.033608 21 H 0.000718 -0.000319 0.596142 -0.033543 0.002105 22 O -0.050000 -0.033606 -0.033543 8.217339 -0.045900 23 O -0.049995 -0.033608 0.002105 -0.045900 8.217404 Mulliken charges: 1 1 C -0.055792 2 C -0.117208 3 C -0.117223 4 C -0.055785 5 H 0.079583 6 H 0.081781 7 H 0.081792 8 H 0.079584 9 C -0.187166 10 H 0.107698 11 H 0.086366 12 C -0.187151 13 H 0.107698 14 H 0.086360 15 C 0.129971 16 C 0.305333 17 C 0.130004 18 H 0.117530 19 H 0.086986 20 H 0.111763 21 H 0.117526 22 O -0.494809 23 O -0.494840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023791 2 C -0.035427 3 C -0.035430 4 C 0.023799 9 C 0.006898 12 C 0.006908 15 C 0.247500 16 C 0.504082 17 C 0.247530 22 O -0.494809 23 O -0.494840 APT charges: 1 1 C -0.069969 2 C 0.094555 3 C 0.094610 4 C -0.070080 5 H 0.009608 6 H -0.021808 7 H -0.021796 8 H 0.009615 9 C 0.091090 10 H -0.050458 11 H -0.044352 12 C 0.091088 13 H -0.050453 14 H -0.044357 15 C 0.310143 16 C 0.807113 17 C 0.310219 18 H 0.011987 19 H -0.126113 20 H -0.050815 21 H 0.011973 22 O -0.645922 23 O -0.645879 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060361 2 C 0.072748 3 C 0.072815 4 C -0.060466 9 C -0.003720 12 C -0.003723 15 C 0.322130 16 C 0.630185 17 C 0.322192 22 O -0.645922 23 O -0.645879 Electronic spatial extent (au): = 1484.4852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1344 Y= 0.0000 Z= -1.0824 Tot= 1.0907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4507 YY= -66.3478 ZZ= -62.1798 XY= -0.0003 XZ= 2.8320 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5421 YY= -2.3550 ZZ= 1.8130 XY= -0.0003 XZ= 2.8320 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8744 YYY= 0.0004 ZZZ= -0.9562 XYY= -4.1259 XXY= -0.0020 XXZ= 0.4503 XZZ= 10.9234 YZZ= -0.0016 YYZ= -2.7879 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.7998 YYYY= -453.9207 ZZZZ= -375.2997 XXXY= -0.0078 XXXZ= 18.8771 YYYX= 0.0027 YYYZ= -0.0012 ZZZX= 10.4171 ZZZY= 0.0015 XXYY= -281.2443 XXZZ= -254.8843 YYZZ= -134.6227 XXYZ= -0.0011 YYXZ= 1.2666 ZZXY= 0.0002 N-N= 6.492928168878D+02 E-N=-2.463742304326D+03 KE= 4.958946809715D+02 Exact polarizability: 114.277 0.001 96.972 -1.759 0.000 95.988 Approx polarizability: 164.574 0.002 178.093 -17.136 0.006 168.040 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 --- -523.0486 -5.8078 -4.5648 -4.5217 -0.0006 0.0007 Low frequencies --- 0.0008 66.2160 109.5965 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1728574 6.5673329 5.5698221 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 -- -523.0486 66.2063 109.5958 Red. masses -- 7.0511 3.4196 2.2779 Frc consts -- 1.1366 0.0088 0.0161 IR Inten -- 0.5181 0.3245 1.3472 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 2 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 3 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 4 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.10 0.00 -0.03 6 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 7 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 8 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.10 0.00 -0.03 9 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 10 1 0.06 -0.02 0.15 0.01 0.00 0.33 -0.01 0.00 0.08 11 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 12 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 13 1 0.06 0.02 0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 14 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 15 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 16 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 17 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 18 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 19 1 -0.01 0.00 0.01 0.00 -0.02 0.00 0.13 0.00 0.62 20 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.56 0.00 0.35 21 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 22 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.9993 162.5600 167.1373 Red. masses -- 4.3919 2.6098 4.6863 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 0.08 0.04 -0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 2 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 3 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 -0.08 0.04 0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 5 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.38 0.00 -0.21 6 1 0.31 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 7 1 -0.31 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 8 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.38 0.00 -0.21 9 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 10 1 0.20 -0.19 -0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 11 1 0.22 0.16 -0.12 0.40 0.13 -0.09 -0.18 0.00 0.01 12 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.04 13 1 -0.20 -0.19 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.15 14 1 -0.22 0.16 0.12 -0.40 0.13 0.09 -0.19 0.00 0.01 15 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 16 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 17 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 18 1 0.00 -0.04 -0.03 0.01 -0.04 0.01 0.13 0.02 -0.08 19 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.24 20 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.19 0.00 -0.07 21 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.08 22 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.19 23 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 7 8 9 A A A Frequencies -- 233.0382 265.3239 391.5540 Red. masses -- 4.1763 4.0961 3.2644 Frc consts -- 0.1336 0.1699 0.2949 IR Inten -- 0.0766 0.7659 3.5940 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 2 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 4 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 5 1 0.08 -0.03 -0.06 0.01 -0.01 0.09 -0.33 0.02 0.16 6 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 7 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 8 1 -0.08 -0.03 0.06 0.01 0.01 0.09 -0.33 -0.02 0.16 9 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 10 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.06 0.02 0.30 11 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.18 -0.01 0.06 12 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 13 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.06 -0.02 0.30 14 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.18 0.01 0.06 15 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.10 0.00 -0.17 16 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.04 0.00 -0.01 17 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.10 0.00 -0.17 18 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 19 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 20 1 0.00 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.02 21 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 22 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 23 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 10 11 12 A A A Frequencies -- 527.8800 548.8459 582.5856 Red. masses -- 3.2743 5.4728 3.7750 Frc consts -- 0.5376 0.9713 0.7549 IR Inten -- 2.8726 0.0041 1.3029 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 -0.12 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 0.09 -0.02 -0.05 0.08 0.06 0.16 -0.07 0.03 0.03 4 6 -0.23 0.03 0.08 0.07 0.18 0.20 0.12 0.03 -0.03 5 1 0.52 0.08 -0.20 -0.04 0.02 -0.32 -0.27 0.01 0.09 6 1 0.04 0.00 -0.02 0.09 0.07 0.10 0.04 0.03 0.02 7 1 -0.04 0.00 0.02 -0.09 0.07 -0.10 -0.04 0.03 -0.02 8 1 -0.52 0.08 0.20 0.04 0.02 0.32 0.27 0.01 -0.09 9 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 10 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.07 -0.02 0.16 11 1 0.14 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 12 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 13 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.07 -0.02 -0.16 14 1 -0.14 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 15 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 16 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 17 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 18 1 -0.05 -0.05 0.03 0.00 -0.04 -0.03 -0.36 0.06 0.34 19 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 20 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 21 1 0.05 -0.05 -0.03 0.00 -0.04 0.03 0.36 0.06 -0.34 22 8 -0.03 -0.01 0.05 0.02 -0.01 0.00 -0.04 -0.01 0.09 23 8 0.03 -0.01 -0.05 -0.02 -0.01 0.00 0.04 -0.01 -0.09 13 14 15 A A A Frequencies -- 596.8561 701.2169 744.3431 Red. masses -- 5.4457 1.1726 6.5388 Frc consts -- 1.1430 0.3397 2.1345 IR Inten -- 2.3495 18.3913 1.4479 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 2 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 3 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 4 6 0.07 -0.03 0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 5 1 0.03 -0.21 0.08 0.37 0.03 -0.18 0.20 0.05 -0.09 6 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 7 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 8 1 0.03 0.21 0.08 0.37 -0.03 -0.18 0.20 -0.05 -0.09 9 6 -0.13 0.05 -0.13 0.00 -0.01 0.00 0.00 -0.01 0.01 10 1 -0.09 -0.10 -0.21 0.00 0.00 0.01 -0.01 -0.03 -0.06 11 1 0.09 -0.04 -0.05 0.00 -0.02 0.00 0.06 0.03 0.01 12 6 -0.13 -0.05 -0.13 0.00 0.01 0.00 0.00 0.01 0.01 13 1 -0.09 0.10 -0.21 0.00 0.00 0.01 -0.01 0.03 -0.06 14 1 0.09 0.04 -0.05 0.00 0.02 0.00 0.06 -0.03 0.01 15 6 0.06 0.02 -0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 16 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 17 6 0.06 -0.02 -0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 18 1 0.21 0.01 -0.16 -0.26 0.07 0.20 0.01 0.27 0.13 19 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 20 1 0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 21 1 0.21 -0.01 -0.16 -0.26 -0.07 0.21 0.01 -0.27 0.13 22 8 0.00 0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 23 8 0.00 -0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 777.7520 816.5107 817.6046 Red. masses -- 1.1463 1.5046 1.6577 Frc consts -- 0.4085 0.5910 0.6529 IR Inten -- 15.5537 26.7143 0.3110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.01 -0.01 0.05 -0.07 -0.04 0.07 2 6 -0.01 -0.04 0.01 -0.02 0.02 0.02 -0.03 0.06 0.01 3 6 -0.01 0.04 0.01 0.02 0.02 -0.02 0.03 0.06 -0.01 4 6 -0.04 0.00 0.02 0.01 -0.01 -0.05 0.07 -0.04 -0.07 5 1 0.28 0.08 -0.09 0.20 0.05 -0.02 0.22 -0.01 -0.06 6 1 0.12 -0.02 -0.04 0.12 0.04 -0.07 0.48 0.14 -0.29 7 1 0.12 0.02 -0.04 -0.12 0.04 0.07 -0.48 0.14 0.29 8 1 0.28 -0.08 -0.09 -0.20 0.05 0.02 -0.22 -0.01 0.06 9 6 -0.02 -0.02 0.03 -0.05 -0.01 -0.01 -0.05 -0.02 0.01 10 1 -0.05 -0.11 -0.21 -0.09 0.02 -0.15 -0.08 -0.02 -0.11 11 1 0.20 0.11 0.02 0.09 0.01 0.01 0.08 -0.03 0.04 12 6 -0.02 0.02 0.03 0.05 -0.01 0.01 0.04 -0.02 -0.01 13 1 -0.05 0.11 -0.20 0.10 0.01 0.15 0.08 -0.02 0.11 14 1 0.20 -0.11 0.02 -0.09 0.02 -0.01 -0.08 -0.03 -0.04 15 6 -0.01 0.02 0.00 0.11 -0.06 0.02 -0.06 0.06 -0.02 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 17 6 -0.01 -0.02 0.00 -0.11 -0.06 -0.02 0.06 0.06 0.02 18 1 0.37 -0.18 -0.33 -0.38 0.20 0.44 0.13 -0.04 -0.19 19 1 0.01 0.00 0.00 0.00 0.11 0.00 0.00 -0.03 0.00 20 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.00 21 1 0.37 0.18 -0.33 0.37 0.20 -0.43 -0.13 -0.04 0.19 22 8 0.00 -0.01 0.00 0.02 0.01 0.01 0.03 -0.04 0.02 23 8 0.00 0.01 0.00 -0.02 0.01 -0.01 -0.03 -0.04 -0.02 19 20 21 A A A Frequencies -- 833.5589 845.7706 866.0682 Red. masses -- 1.7082 1.8831 3.8543 Frc consts -- 0.6993 0.7936 1.7033 IR Inten -- 1.0431 1.4223 11.2069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 -0.05 0.01 -0.02 0.04 0.01 -0.03 2 6 0.00 0.06 -0.05 -0.07 0.08 -0.02 -0.01 -0.03 0.00 3 6 0.00 -0.06 -0.05 -0.07 -0.08 -0.02 0.01 -0.03 0.00 4 6 -0.01 0.00 -0.06 -0.05 -0.01 -0.02 -0.04 0.01 0.03 5 1 -0.13 -0.02 -0.01 0.26 -0.02 -0.20 -0.15 -0.01 0.05 6 1 -0.12 0.05 -0.11 -0.26 0.06 -0.03 -0.22 -0.06 0.12 7 1 -0.12 -0.05 -0.11 -0.26 -0.06 -0.03 0.22 -0.06 -0.12 8 1 -0.13 0.02 -0.01 0.26 0.02 -0.20 0.15 -0.01 -0.05 9 6 0.00 0.10 0.12 0.12 0.10 0.04 0.01 0.00 -0.01 10 1 0.02 -0.22 -0.24 0.11 0.30 0.28 0.03 0.01 0.05 11 1 0.34 0.40 0.06 -0.14 -0.10 0.07 -0.03 0.00 -0.01 12 6 0.00 -0.10 0.12 0.12 -0.10 0.04 -0.01 0.01 0.01 13 1 0.02 0.22 -0.24 0.11 -0.30 0.28 -0.03 0.01 -0.05 14 1 0.34 -0.40 0.06 -0.14 0.10 0.07 0.03 0.00 0.01 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.10 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.10 18 1 -0.13 0.08 0.12 0.17 -0.10 -0.16 -0.31 0.38 0.15 19 1 -0.01 0.00 -0.01 0.02 0.00 0.01 0.00 0.03 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 21 1 -0.13 -0.07 0.12 0.17 0.10 -0.16 0.31 0.38 -0.15 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 0.10 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 -0.10 22 23 24 A A A Frequencies -- 923.1151 959.7900 960.8241 Red. masses -- 2.1410 1.2919 1.7757 Frc consts -- 1.0749 0.7012 0.9658 IR Inten -- 0.7692 0.1628 0.7456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.13 0.04 -0.03 2 6 -0.08 0.13 -0.03 -0.07 0.00 0.01 0.01 -0.10 0.00 3 6 0.08 0.13 0.03 -0.07 0.00 0.01 -0.01 -0.10 0.00 4 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 5 1 0.09 -0.23 -0.24 -0.31 -0.09 0.13 0.54 0.12 -0.32 6 1 -0.25 0.12 -0.08 0.40 0.08 -0.35 -0.03 -0.11 0.10 7 1 0.25 0.12 0.08 0.40 -0.08 -0.36 0.03 -0.11 -0.10 8 1 -0.09 -0.23 0.24 -0.32 0.09 0.14 -0.53 0.12 0.32 9 6 0.10 -0.04 0.10 0.02 0.04 0.01 0.07 0.04 0.01 10 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.09 0.07 0.12 11 1 0.22 -0.25 0.21 -0.01 -0.02 0.03 -0.09 0.05 -0.02 12 6 -0.10 -0.04 -0.10 0.02 -0.03 0.01 -0.07 0.04 -0.01 13 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.09 0.07 -0.12 14 1 -0.22 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.05 0.02 15 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 16 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 17 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 18 1 -0.05 0.03 0.07 0.08 -0.16 -0.12 -0.04 0.01 0.00 19 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 20 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 21 1 0.05 0.03 -0.07 0.08 0.16 -0.12 0.04 0.01 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 970.0978 1007.0436 1015.1244 Red. masses -- 3.5657 1.7362 5.8042 Frc consts -- 1.9771 1.0374 3.5240 IR Inten -- 62.0244 6.5470 2.2656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 -0.05 0.10 0.01 0.04 -0.03 2 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 3 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 4 6 0.02 0.02 0.02 0.00 -0.05 -0.10 0.01 -0.04 -0.03 5 1 -0.02 0.02 -0.02 0.34 0.04 -0.02 -0.08 0.05 0.02 6 1 0.07 -0.03 0.00 -0.50 -0.01 0.25 0.12 0.05 0.04 7 1 -0.07 -0.03 0.00 0.50 -0.01 -0.25 0.12 -0.05 0.04 8 1 0.02 0.02 0.02 -0.34 0.04 0.02 -0.09 -0.05 0.02 9 6 0.03 0.01 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 10 1 0.02 0.03 0.02 -0.05 -0.04 -0.05 -0.01 0.04 -0.02 11 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 12 6 -0.03 0.01 -0.01 0.06 -0.03 0.06 0.02 0.03 0.02 13 1 -0.02 0.03 -0.02 0.05 -0.04 0.05 -0.01 -0.04 -0.02 14 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 15 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 16 6 0.00 0.35 0.00 0.00 0.02 0.00 0.39 0.00 0.14 17 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 18 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.13 -0.13 19 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 0.21 20 1 0.00 0.51 0.00 0.00 0.05 0.00 0.31 0.00 0.16 21 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 22 8 -0.06 -0.17 0.02 0.00 -0.02 0.00 0.00 -0.18 0.07 23 8 0.06 -0.17 -0.02 0.00 -0.02 0.00 0.00 0.18 0.07 28 29 30 A A A Frequencies -- 1022.4433 1044.4272 1068.8804 Red. masses -- 2.8213 2.0373 1.8667 Frc consts -- 1.7377 1.3094 1.2566 IR Inten -- 4.5599 5.0420 80.0344 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.13 -0.04 0.02 -0.06 -0.01 -0.04 0.01 2 6 0.04 -0.13 -0.04 0.08 -0.04 -0.04 0.04 0.00 -0.01 3 6 0.04 0.13 -0.04 -0.08 -0.04 0.04 0.04 0.00 -0.01 4 6 0.01 0.12 0.13 0.04 0.02 0.06 -0.01 0.04 0.01 5 1 0.18 -0.10 0.07 -0.06 0.02 -0.05 0.03 -0.10 -0.05 6 1 -0.19 -0.16 -0.33 -0.12 -0.08 0.08 -0.14 -0.02 0.06 7 1 -0.19 0.16 -0.33 0.12 -0.08 -0.08 -0.14 0.03 0.06 8 1 0.18 0.10 0.07 0.06 0.02 0.05 0.03 0.10 -0.05 9 6 -0.03 0.15 -0.05 -0.09 0.01 0.15 -0.01 -0.01 -0.01 10 1 -0.04 0.19 -0.05 -0.21 -0.05 -0.40 0.05 -0.15 0.04 11 1 -0.18 0.31 -0.14 0.40 0.14 0.19 -0.03 0.06 -0.04 12 6 -0.03 -0.15 -0.05 0.09 0.01 -0.15 -0.01 0.01 -0.01 13 1 -0.04 -0.19 -0.05 0.21 -0.05 0.40 0.05 0.15 0.04 14 1 -0.18 -0.31 -0.14 -0.40 0.14 -0.19 -0.03 -0.06 -0.04 15 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.05 -0.10 0.04 16 6 0.03 0.00 0.01 0.00 0.00 0.00 0.13 0.00 0.01 17 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.05 0.10 0.04 18 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 19 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.12 20 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 21 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 22 8 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.09 0.00 -0.03 23 8 0.01 0.02 0.01 0.01 0.00 0.00 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1077.9265 1107.4515 1157.8941 Red. masses -- 3.0382 1.7213 1.5082 Frc consts -- 2.0799 1.2438 1.1913 IR Inten -- 1.2362 4.9601 8.3177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.10 -0.04 0.00 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 -0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 4 6 0.01 0.00 0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 5 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 6 1 0.02 -0.01 0.02 0.19 0.02 0.24 0.01 0.00 0.05 7 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 0.01 0.00 0.05 8 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 9 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 10 1 0.00 -0.03 -0.04 -0.09 0.24 -0.07 0.01 -0.01 0.01 11 1 0.02 0.03 0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 12 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 13 1 0.00 -0.03 0.04 -0.09 -0.24 -0.07 0.01 0.01 0.01 14 1 -0.02 0.03 -0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 15 6 0.13 0.00 0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 16 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 17 6 -0.13 0.00 -0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 18 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 -0.07 -0.12 -0.06 19 1 0.00 0.30 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 20 1 0.00 0.01 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 21 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 -0.07 0.12 -0.06 22 8 0.12 0.05 0.09 -0.01 0.00 0.00 0.02 0.02 -0.04 23 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 0.02 -0.02 -0.04 34 35 36 A A A Frequencies -- 1181.5972 1185.4360 1196.5868 Red. masses -- 1.1238 1.1605 2.1786 Frc consts -- 0.9244 0.9608 1.8378 IR Inten -- 43.6431 0.0070 263.6046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.03 0.02 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 0.00 0.00 -0.02 0.02 -0.04 0.06 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 5 1 0.06 0.37 0.22 0.06 0.36 0.21 -0.02 -0.18 -0.10 6 1 -0.23 -0.02 -0.34 -0.24 -0.05 -0.49 0.11 0.00 0.15 7 1 -0.23 0.02 -0.34 0.24 -0.05 0.49 0.11 0.00 0.15 8 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 -0.02 0.18 -0.10 9 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 10 1 -0.03 0.01 -0.04 0.04 -0.10 0.02 -0.05 0.12 -0.04 11 1 0.14 -0.29 0.14 0.02 -0.07 0.03 -0.03 0.08 -0.03 12 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 13 1 -0.03 -0.01 -0.04 -0.04 -0.10 -0.02 -0.05 -0.12 -0.04 14 1 0.14 0.29 0.14 -0.02 -0.07 -0.03 -0.03 -0.08 -0.03 15 6 0.03 0.00 0.01 0.00 0.00 0.00 0.07 0.04 0.07 16 6 0.03 0.00 0.03 0.00 0.00 0.00 0.12 0.00 0.06 17 6 0.03 0.00 0.01 0.00 0.00 0.00 0.07 -0.04 0.07 18 1 -0.01 0.03 0.05 0.03 0.00 -0.01 0.38 0.37 0.22 19 1 -0.03 0.00 -0.04 0.00 0.01 0.00 0.03 0.00 -0.06 20 1 0.10 0.00 0.01 0.00 -0.01 0.00 0.17 0.00 0.04 21 1 -0.01 -0.03 0.05 -0.03 0.00 0.01 0.38 -0.38 0.22 22 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.12 -0.03 -0.09 23 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.12 0.03 -0.09 37 38 39 A A A Frequencies -- 1206.2710 1224.4388 1280.9880 Red. masses -- 1.0779 1.1058 1.0912 Frc consts -- 0.9241 0.9768 1.0549 IR Inten -- 0.3489 2.7724 3.4830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 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 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.02 -0.18 -0.09 -0.01 0.02 0.01 6 1 0.00 0.00 0.00 -0.01 -0.02 0.13 -0.03 -0.01 -0.01 7 1 0.00 0.00 0.00 -0.01 0.02 0.13 0.03 -0.01 0.01 8 1 0.00 -0.01 0.00 -0.02 0.18 -0.09 0.01 0.02 -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 -0.25 0.43 -0.28 -0.16 0.49 -0.15 11 1 0.00 0.00 0.00 0.14 -0.21 0.15 0.08 -0.42 0.13 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 -0.25 -0.43 -0.28 0.16 0.49 0.15 14 1 0.00 0.00 0.00 0.14 0.21 0.15 -0.08 -0.42 -0.13 15 6 -0.02 0.00 -0.03 0.01 0.00 -0.01 0.01 0.01 0.01 16 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.00 0.03 0.01 0.00 -0.01 -0.01 0.01 -0.01 18 1 0.03 0.08 0.02 -0.12 -0.07 -0.02 -0.01 -0.05 -0.03 19 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 20 1 0.00 -0.74 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 21 1 -0.03 0.08 -0.02 -0.12 0.07 -0.02 0.01 -0.05 0.03 22 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1300.8721 1315.7679 1359.3635 Red. masses -- 1.2560 1.9281 1.3331 Frc consts -- 1.2523 1.9667 1.4514 IR Inten -- 0.6175 8.6583 0.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 5 1 0.00 -0.02 -0.01 -0.04 -0.14 -0.12 0.03 0.22 0.12 6 1 0.01 0.00 -0.01 0.06 -0.02 0.04 0.16 -0.01 0.28 7 1 -0.01 0.00 0.01 0.06 0.02 0.04 -0.16 -0.01 -0.28 8 1 0.00 -0.02 0.01 -0.04 0.14 -0.12 -0.03 0.22 -0.12 9 6 0.00 0.00 0.00 -0.06 0.13 -0.05 -0.05 0.08 -0.05 10 1 -0.02 0.04 -0.02 0.13 -0.27 0.13 0.13 -0.29 0.13 11 1 0.00 -0.05 0.01 0.23 -0.42 0.23 0.18 -0.37 0.17 12 6 0.00 0.00 0.00 -0.06 -0.13 -0.05 0.05 0.08 0.05 13 1 0.02 0.04 0.02 0.13 0.27 0.13 -0.13 -0.29 -0.13 14 1 0.00 -0.05 -0.01 0.23 0.42 0.23 -0.18 -0.37 -0.17 15 6 -0.06 -0.06 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.06 -0.06 0.05 -0.02 0.02 0.00 0.00 0.00 0.00 18 1 0.36 0.46 0.22 0.13 0.07 0.02 0.01 0.00 0.00 19 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 -0.36 0.46 -0.22 0.13 -0.07 0.02 -0.01 0.00 0.00 22 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1396.4399 1452.0598 1455.9672 Red. masses -- 1.5739 1.3486 2.7888 Frc consts -- 1.8083 1.6753 3.4831 IR Inten -- 2.6866 4.8761 55.3947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.08 0.05 2 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.07 -0.06 -0.07 3 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.07 0.06 -0.07 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.08 0.05 5 1 -0.06 -0.41 -0.26 0.00 0.01 0.01 0.02 -0.09 -0.06 6 1 -0.16 -0.05 -0.33 0.01 0.00 0.01 0.20 -0.04 0.15 7 1 0.16 -0.05 0.33 -0.01 0.00 -0.01 0.20 0.04 0.15 8 1 0.06 -0.41 0.26 0.00 0.01 -0.01 0.02 0.09 -0.06 9 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 1 0.05 -0.17 0.08 -0.01 0.01 -0.02 0.12 -0.24 0.04 11 1 0.10 -0.22 0.07 -0.01 0.00 0.00 0.01 -0.20 0.10 12 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 1 -0.05 -0.17 -0.08 0.01 0.01 0.02 0.12 0.24 0.04 14 1 -0.10 -0.22 -0.07 0.01 0.00 0.00 0.01 0.20 0.10 15 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.22 0.01 16 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.02 17 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.22 0.01 18 1 0.00 0.00 0.00 0.11 0.15 0.05 -0.40 -0.16 -0.17 19 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 20 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 21 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.40 0.16 -0.17 22 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 23 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 46 47 48 A A A Frequencies -- 1475.5973 1500.6865 1522.8935 Red. masses -- 1.8949 1.0932 1.1547 Frc consts -- 2.4309 1.4505 1.5778 IR Inten -- 13.3733 0.7424 8.9376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 -0.01 -0.01 -0.02 0.00 -0.02 -0.01 2 6 0.06 -0.01 0.13 0.00 0.00 0.01 0.00 0.01 0.01 3 6 0.06 0.01 0.13 0.00 0.00 -0.01 0.00 -0.01 0.01 4 6 -0.02 -0.12 -0.03 0.01 -0.01 0.02 0.00 0.02 -0.01 5 1 -0.07 -0.25 -0.27 0.00 0.05 0.01 0.00 0.01 0.01 6 1 -0.21 -0.01 -0.47 -0.01 0.00 -0.02 -0.02 0.00 -0.02 7 1 -0.21 0.01 -0.47 0.01 0.00 0.02 -0.02 0.00 -0.02 8 1 -0.07 0.25 -0.27 0.00 0.05 -0.01 0.00 -0.01 0.01 9 6 -0.01 -0.02 -0.01 -0.03 -0.04 -0.03 -0.04 -0.03 -0.04 10 1 -0.06 0.05 -0.08 0.01 0.24 0.43 0.01 0.24 0.42 11 1 -0.12 0.08 -0.08 0.45 0.21 -0.01 0.45 0.22 -0.01 12 6 -0.01 0.02 -0.01 0.03 -0.04 0.03 -0.04 0.03 -0.04 13 1 -0.06 -0.05 -0.08 -0.01 0.24 -0.43 0.01 -0.24 0.42 14 1 -0.12 -0.08 -0.08 -0.45 0.21 0.01 0.45 -0.22 -0.01 15 6 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 17 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 18 1 -0.06 -0.03 -0.05 0.02 0.01 0.00 -0.07 -0.03 -0.04 19 1 -0.01 0.00 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.03 20 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 0.01 21 1 -0.06 0.03 -0.05 -0.02 0.01 0.00 -0.07 0.03 -0.04 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1558.5410 1565.1568 1606.7265 Red. masses -- 1.1611 3.7003 3.9084 Frc consts -- 1.6617 5.3407 5.9447 IR Inten -- 11.4292 9.1849 1.7506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.02 0.23 0.11 0.07 0.12 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 -0.02 -0.04 0.09 -0.11 0.09 -0.09 0.22 4 6 0.00 -0.04 0.02 0.02 -0.23 0.11 -0.07 0.12 -0.22 5 1 0.00 -0.04 -0.03 -0.01 -0.20 -0.16 0.01 -0.45 -0.09 6 1 0.01 -0.02 0.00 0.03 -0.10 -0.01 0.15 -0.11 0.25 7 1 0.01 0.02 0.00 0.03 0.10 -0.01 -0.15 -0.11 -0.25 8 1 0.00 0.04 -0.03 -0.01 0.20 -0.16 -0.01 -0.45 0.09 9 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.02 0.01 0.03 10 1 0.01 0.01 0.05 0.06 0.00 0.22 0.03 0.05 0.12 11 1 0.06 0.00 0.01 0.27 -0.02 0.07 0.20 0.00 0.07 12 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 0.01 -0.03 13 1 0.01 -0.01 0.05 0.06 0.00 0.22 -0.03 0.05 -0.12 14 1 0.06 0.00 0.01 0.27 0.02 0.07 -0.20 0.00 -0.07 15 6 0.01 -0.02 0.00 -0.01 -0.18 -0.02 -0.01 0.00 0.00 16 6 -0.08 0.00 -0.04 0.03 0.00 0.01 0.00 0.00 0.00 17 6 0.01 0.02 0.00 -0.01 0.18 -0.02 0.01 0.00 0.00 18 1 0.00 0.00 0.02 0.13 0.08 0.17 0.02 -0.01 -0.02 19 1 0.38 0.00 0.58 -0.18 0.00 -0.27 0.00 0.00 0.00 20 1 0.66 0.00 -0.20 -0.34 0.00 0.09 0.00 0.00 0.00 21 1 0.00 0.00 0.02 0.13 -0.08 0.17 -0.02 -0.01 0.02 22 8 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2952.6695 3014.7986 3030.0685 Red. masses -- 1.0719 1.0610 1.0606 Frc consts -- 5.5057 5.6815 5.7370 IR Inten -- 202.8005 36.2519 74.7297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 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 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 10 1 0.01 0.00 0.00 -0.52 -0.17 0.15 0.48 0.16 -0.14 11 1 0.00 0.00 0.00 0.09 -0.14 -0.39 -0.10 0.16 0.43 12 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 13 1 0.01 0.00 0.00 0.52 -0.17 -0.15 0.48 -0.16 -0.14 14 1 0.00 0.00 0.00 -0.09 -0.14 0.39 -0.10 -0.16 0.43 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.04 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.02 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.9452 3058.2032 3095.8752 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0811 6.1879 IR Inten -- 2.6056 52.0554 40.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 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 -0.38 -0.14 0.09 -0.43 -0.15 0.11 0.00 0.00 0.00 11 1 -0.10 0.20 0.52 -0.09 0.19 0.48 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 0.39 -0.14 -0.09 -0.43 0.15 0.11 0.00 0.00 0.00 14 1 0.10 0.20 -0.52 -0.09 -0.19 0.48 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 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 -0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.96 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3158.4352 3161.3402 3181.0531 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5056 IR Inten -- 16.7132 2.0162 26.5433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.04 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 3 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 4 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.04 5 1 0.12 -0.16 0.24 0.08 -0.10 0.16 0.26 -0.31 0.49 6 1 -0.08 0.62 0.03 -0.09 0.67 0.03 0.04 -0.30 -0.02 7 1 0.09 0.63 -0.03 -0.09 -0.66 0.03 -0.04 -0.30 0.02 8 1 -0.12 -0.16 -0.24 0.08 0.10 0.16 -0.26 -0.31 -0.49 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8064 3234.7429 3254.3526 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7142 6.8814 IR Inten -- 22.7687 0.1551 7.2794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.27 0.34 0.52 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 16 6 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 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 18 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.21 -0.43 0.51 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.21 0.43 0.52 0.21 0.44 0.51 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.269281805.526391945.15755 X 0.99964 0.00000 0.02682 Y 0.00000 1.00000 -0.00003 Z -0.02682 0.00003 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): 1.95473 0.99957 0.92781 1 imaginary frequencies ignored. Zero-point vibrational energy 506373.9 (Joules/Mol) 121.02627 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.26 157.68 189.92 233.89 240.47 (Kelvin) 335.29 381.74 563.36 759.50 789.67 838.21 858.74 1008.89 1070.94 1119.01 1174.78 1176.35 1199.30 1216.87 1246.08 1328.16 1380.92 1382.41 1395.75 1448.91 1460.54 1471.07 1502.70 1537.88 1550.89 1593.37 1665.95 1700.05 1705.58 1721.62 1735.55 1761.69 1843.05 1871.66 1893.09 1955.82 2009.16 2089.19 2094.81 2123.05 2159.15 2191.10 2242.39 2251.91 2311.72 4248.23 4337.62 4359.59 4365.17 4400.07 4454.27 4544.28 4548.46 4576.82 4599.49 4654.07 4682.28 Zero-point correction= 0.192868 (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 95.678 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.562 Vibrational 125.211 30.823 25.148 Vibration 1 0.598 1.970 4.263 Vibration 2 0.606 1.942 3.276 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.467 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.626 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 0.246760D-72 -72.607726 -167.185467 Total V=0 0.127361D+17 16.105038 37.083220 Vib (Bot) 0.519284D-86 -86.284595 -198.677623 Vib (Bot) 1 0.311671D+01 0.493697 1.136779 Vib (Bot) 2 0.186895D+01 0.271598 0.625378 Vib (Bot) 3 0.154366D+01 0.188553 0.434158 Vib (Bot) 4 0.124265D+01 0.094349 0.217247 Vib (Bot) 5 0.120687D+01 0.081660 0.188029 Vib (Bot) 6 0.844047D+00 -0.073633 -0.169547 Vib (Bot) 7 0.730123D+00 -0.136604 -0.314543 Vib (Bot) 8 0.457999D+00 -0.339136 -0.780889 Vib (Bot) 9 0.303563D+00 -0.517752 -1.192168 Vib (Bot) 10 0.286249D+00 -0.543257 -1.250895 Vib (Bot) 11 0.260884D+00 -0.583552 -1.343679 Vib (Bot) 12 0.250986D+00 -0.600351 -1.382359 Vib (V=0) 0.268021D+03 2.428169 5.591065 Vib (V=0) 1 0.365656D+01 0.563073 1.296524 Vib (V=0) 2 0.243468D+01 0.386442 0.889815 Vib (V=0) 3 0.212262D+01 0.326872 0.752651 Vib (V=0) 4 0.183947D+01 0.264693 0.609478 Vib (V=0) 5 0.180634D+01 0.256800 0.591305 Vib (V=0) 6 0.148103D+01 0.170563 0.392736 Vib (V=0) 7 0.138492D+01 0.141424 0.325641 Vib (V=0) 8 0.117806D+01 0.071167 0.163867 Vib (V=0) 9 0.108494D+01 0.035404 0.081521 Vib (V=0) 10 0.107614D+01 0.031869 0.073381 Vib (V=0) 11 0.106397D+01 0.026929 0.062006 Vib (V=0) 12 0.105946D+01 0.025084 0.057758 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644599D+06 5.809290 13.376384 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000723 0.000002522 0.000000345 2 6 0.000002090 0.000001794 -0.000002203 3 6 -0.000000518 -0.000000273 -0.000005485 4 6 -0.000002023 -0.000003427 0.000003795 5 1 -0.000001584 -0.000000168 0.000000250 6 1 0.000000248 -0.000000021 -0.000001555 7 1 -0.000001256 0.000000280 0.000000823 8 1 -0.000001886 -0.000000269 0.000000222 9 6 -0.000000888 -0.000000839 0.000000316 10 1 0.000000699 -0.000000600 -0.000002421 11 1 0.000001386 -0.000000015 -0.000000883 12 6 -0.000001183 0.000002012 -0.000000878 13 1 0.000000204 0.000000236 -0.000002030 14 1 0.000000714 0.000000451 -0.000000710 15 6 0.000006661 0.000009708 0.000006879 16 6 -0.000006654 0.000009073 0.000001176 17 6 -0.000005500 -0.000004342 0.000000332 18 1 0.000002195 -0.000000343 -0.000000690 19 1 -0.000000420 0.000003725 0.000002759 20 1 -0.000000193 -0.000001515 0.000001393 21 1 -0.000000428 -0.000001361 0.000001412 22 8 0.000003202 -0.000005740 0.000003187 23 8 0.000004412 -0.000010888 -0.000006034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010888 RMS 0.000003275 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009520 RMS 0.000001549 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 0.05190 0.05339 0.05379 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 0.19394 Eigenvalues --- 0.24392 0.25447 0.26693 0.27825 0.28226 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 0.43281 0.44124 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D73 1 0.56956 0.56947 0.17246 -0.17244 -0.15234 D82 D31 D2 D35 D13 1 0.15230 -0.12041 0.12038 0.11464 -0.11462 Angle between quadratic step and forces= 73.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008337 RMS(Int)= 0.00000000 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 2.61366 0.00000 0.00000 0.00001 0.00001 2.61367 R2 2.66572 0.00000 0.00000 0.00000 0.00000 2.66572 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R5 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R6 4.34188 0.00000 0.00000 -0.00032 -0.00032 4.34156 R7 2.61367 0.00000 0.00000 -0.00001 -0.00001 2.61367 R8 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R9 2.86173 0.00000 0.00000 -0.00001 -0.00001 2.86172 R10 4.34113 0.00000 0.00000 0.00044 0.00044 4.34157 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R13 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R14 2.94250 0.00000 0.00000 0.00001 0.00001 2.94251 R15 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R16 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R17 2.61516 0.00001 0.00000 0.00001 0.00001 2.61517 R18 2.04265 0.00000 0.00000 -0.00001 -0.00001 2.04265 R19 2.63214 -0.00001 0.00000 -0.00005 -0.00005 2.63208 R20 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 R21 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R22 2.68507 0.00000 0.00000 0.00001 0.00001 2.68508 R23 2.68511 -0.00001 0.00000 -0.00002 -0.00002 2.68508 R24 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R25 2.63206 0.00000 0.00000 0.00003 0.00003 2.63208 A1 2.06881 0.00000 0.00000 -0.00002 -0.00002 2.06879 A2 2.09655 0.00000 0.00000 0.00001 0.00001 2.09656 A3 2.09084 0.00000 0.00000 0.00001 0.00001 2.09085 A4 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A5 2.10506 0.00000 0.00000 -0.00001 -0.00001 2.10505 A6 1.69921 0.00000 0.00000 0.00008 0.00008 1.69929 A7 2.02402 0.00000 0.00000 -0.00002 -0.00002 2.02401 A8 1.73715 0.00000 0.00000 -0.00006 -0.00006 1.73708 A9 1.64499 0.00000 0.00000 0.00004 0.00004 1.64503 A10 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A11 2.10504 0.00000 0.00000 0.00002 0.00002 2.10505 A12 1.69934 0.00000 0.00000 -0.00005 -0.00005 1.69929 A13 2.02400 0.00000 0.00000 0.00001 0.00001 2.02401 A14 1.73701 0.00000 0.00000 0.00007 0.00007 1.73708 A15 1.64509 0.00000 0.00000 -0.00007 -0.00007 1.64503 A16 2.06878 0.00000 0.00000 0.00002 0.00002 2.06879 A17 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A18 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A19 1.88515 0.00000 0.00000 0.00000 0.00000 1.88515 A20 1.92308 0.00000 0.00000 -0.00001 -0.00001 1.92307 A21 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A22 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A23 1.90574 0.00000 0.00000 0.00001 0.00001 1.90575 A24 1.93716 0.00000 0.00000 -0.00001 -0.00001 1.93715 A25 1.96916 0.00000 0.00000 0.00000 0.00000 1.96915 A26 1.88515 0.00000 0.00000 0.00000 0.00000 1.88515 A27 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A28 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A29 1.93714 0.00000 0.00000 0.00001 0.00001 1.93715 A30 1.83810 0.00000 0.00000 -0.00001 -0.00001 1.83810 A31 1.86864 0.00000 0.00000 -0.00009 -0.00009 1.86856 A32 1.54510 0.00000 0.00000 -0.00005 -0.00005 1.54505 A33 1.78650 0.00000 0.00000 0.00005 0.00005 1.78655 A34 2.21776 0.00000 0.00000 0.00003 0.00003 2.21779 A35 1.90138 0.00000 0.00000 0.00002 0.00002 1.90140 A36 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 A37 1.92832 0.00000 0.00000 -0.00002 -0.00002 1.92830 A38 1.91837 0.00000 0.00000 0.00002 0.00002 1.91839 A39 1.91842 0.00000 0.00000 -0.00003 -0.00003 1.91839 A40 1.91298 0.00000 0.00000 -0.00001 -0.00001 1.91297 A41 1.91295 0.00000 0.00000 0.00002 0.00002 1.91297 A42 1.87197 0.00000 0.00000 0.00002 0.00002 1.87199 A43 1.86848 0.00000 0.00000 0.00008 0.00008 1.86856 A44 1.54507 0.00000 0.00000 -0.00002 -0.00002 1.54505 A45 1.78651 0.00000 0.00000 0.00004 0.00004 1.78655 A46 2.21780 0.00000 0.00000 -0.00002 -0.00002 2.21779 A47 1.90141 0.00000 0.00000 -0.00001 -0.00001 1.90140 A48 2.03567 0.00000 0.00000 -0.00002 -0.00002 2.03565 A49 1.84817 0.00000 0.00000 0.00002 0.00002 1.84818 A50 1.84815 0.00000 0.00000 0.00003 0.00003 1.84818 D1 2.98787 0.00000 0.00000 0.00002 0.00002 2.98789 D2 -0.58315 0.00000 0.00000 -0.00005 -0.00005 -0.58320 D3 1.15162 0.00000 0.00000 0.00005 0.00005 1.15166 D4 0.09420 0.00000 0.00000 0.00004 0.00004 0.09424 D5 2.80637 0.00000 0.00000 -0.00003 -0.00003 2.80633 D6 -1.74205 0.00000 0.00000 0.00006 0.00006 -1.74199 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D8 -2.89449 0.00000 0.00000 0.00001 0.00001 -2.89448 D9 2.89445 0.00000 0.00000 0.00004 0.00004 2.89449 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.55558 0.00000 0.00000 0.00004 0.00004 -1.55555 D12 2.72839 0.00000 0.00000 0.00004 0.00004 2.72843 D13 0.55255 0.00000 0.00000 0.00005 0.00005 0.55261 D14 1.16888 0.00000 0.00000 -0.00003 -0.00003 1.16885 D15 -0.83033 0.00000 0.00000 -0.00003 -0.00003 -0.83036 D16 -3.00617 0.00000 0.00000 -0.00001 -0.00001 -3.00618 D17 2.96240 0.00000 0.00000 -0.00009 -0.00009 2.96232 D18 0.96319 0.00000 0.00000 -0.00008 -0.00008 0.96311 D19 -1.21265 0.00000 0.00000 -0.00007 -0.00007 -1.21271 D20 -0.99624 0.00000 0.00000 0.00000 0.00000 -0.99625 D21 3.04377 0.00000 0.00000 0.00001 0.00001 3.04378 D22 1.00233 0.00000 0.00000 0.00003 0.00003 1.00236 D23 -3.11036 0.00000 0.00000 -0.00001 -0.00001 -3.11036 D24 0.92966 0.00000 0.00000 0.00000 0.00000 0.92966 D25 -1.11179 0.00000 0.00000 0.00002 0.00002 -1.11176 D26 1.12662 0.00000 0.00000 0.00001 0.00001 1.12663 D27 -1.11655 0.00000 0.00000 0.00002 0.00002 -1.11653 D28 3.12519 0.00000 0.00000 0.00004 0.00004 3.12524 D29 -2.98790 0.00000 0.00000 0.00001 0.00001 -2.98789 D30 -0.09429 0.00000 0.00000 0.00005 0.00005 -0.09424 D31 0.58325 0.00000 0.00000 -0.00005 -0.00005 0.58320 D32 -2.80632 0.00000 0.00000 -0.00001 -0.00001 -2.80633 D33 -1.15172 0.00000 0.00000 0.00006 0.00006 -1.15166 D34 1.74189 0.00000 0.00000 0.00010 0.00010 1.74199 D35 -0.55267 0.00000 0.00000 0.00006 0.00006 -0.55261 D36 1.55549 0.00000 0.00000 0.00006 0.00006 1.55554 D37 -2.72848 0.00000 0.00000 0.00005 0.00005 -2.72843 D38 3.00617 0.00000 0.00000 0.00000 0.00000 3.00617 D39 -1.16886 0.00000 0.00000 0.00000 0.00000 -1.16886 D40 0.83036 0.00000 0.00000 -0.00001 -0.00001 0.83036 D41 1.21275 0.00000 0.00000 -0.00004 -0.00004 1.21271 D42 -2.96228 0.00000 0.00000 -0.00004 -0.00004 -2.96232 D43 -0.96306 0.00000 0.00000 -0.00005 -0.00005 -0.96311 D44 0.99626 0.00000 0.00000 -0.00001 -0.00001 0.99624 D45 -3.04376 0.00000 0.00000 -0.00002 -0.00002 -3.04378 D46 -1.00233 0.00000 0.00000 -0.00003 -0.00003 -1.00236 D47 3.11037 0.00000 0.00000 -0.00001 -0.00001 3.11036 D48 -0.92964 0.00000 0.00000 -0.00001 -0.00001 -0.92966 D49 1.11178 0.00000 0.00000 -0.00002 -0.00002 1.11176 D50 -1.12663 0.00000 0.00000 -0.00001 -0.00001 -1.12664 D51 1.11654 0.00000 0.00000 -0.00001 -0.00001 1.11653 D52 -3.12522 0.00000 0.00000 -0.00002 -0.00002 -3.12524 D53 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D54 -2.09630 0.00000 0.00000 -0.00005 -0.00005 -2.09636 D55 2.16816 0.00000 0.00000 -0.00005 -0.00005 2.16811 D56 2.09640 0.00000 0.00000 -0.00004 -0.00004 2.09636 D57 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D58 -2.01868 0.00000 0.00000 -0.00004 -0.00004 -2.01872 D59 -2.16807 0.00000 0.00000 -0.00004 -0.00004 -2.16810 D60 2.01876 0.00000 0.00000 -0.00004 -0.00004 2.01872 D61 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 1.77018 0.00000 0.00000 0.00003 0.00003 1.77021 D64 -1.91985 0.00000 0.00000 -0.00008 -0.00008 -1.91993 D65 -1.77033 0.00000 0.00000 0.00012 0.00012 -1.77021 D66 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D67 2.59300 0.00000 0.00000 0.00005 0.00005 2.59305 D68 1.91991 0.00000 0.00000 0.00002 0.00002 1.91993 D69 -2.59311 0.00000 0.00000 0.00006 0.00006 -2.59305 D70 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D71 2.16009 0.00000 0.00000 -0.00016 -0.00016 2.15993 D72 0.18560 0.00000 0.00000 -0.00010 -0.00010 0.18551 D73 -2.47175 0.00000 0.00000 -0.00019 -0.00019 -2.47194 D74 -1.78627 0.00000 0.00000 -0.00022 -0.00022 -1.78650 D75 2.37438 0.00000 0.00000 -0.00021 -0.00021 2.37418 D76 0.29884 0.00000 0.00000 -0.00024 -0.00024 0.29860 D77 1.78627 0.00000 0.00000 0.00022 0.00022 1.78650 D78 -2.37437 0.00000 0.00000 0.00019 0.00019 -2.37418 D79 -0.29880 0.00000 0.00000 0.00020 0.00020 -0.29860 D80 -2.16001 0.00000 0.00000 0.00008 0.00008 -2.15993 D81 -0.18568 0.00000 0.00000 0.00018 0.00018 -0.18551 D82 2.47185 0.00000 0.00000 0.00008 0.00008 2.47194 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000344 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.613598D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4106 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5144 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2976 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5144 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2972 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0863 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0978 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0975 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5571 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0978 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0975 -DE/DX = 0.0 ! ! R17 R(15,17) 1.3839 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0809 -DE/DX = 0.0 ! ! R19 R(15,23) 1.3929 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1048 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0938 -DE/DX = 0.0 ! ! R22 R(16,22) 1.4209 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4209 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0809 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5341 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1235 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7962 -DE/DX = 0.0 ! ! A4 A(1,2,6) 118.9758 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.6113 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3573 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.9679 -DE/DX = 0.0 ! ! A8 A(6,2,17) 99.5311 -DE/DX = 0.0 ! ! A9 A(9,2,17) 94.2509 -DE/DX = 0.0 ! ! A10 A(4,3,7) 118.9758 -DE/DX = 0.0 ! ! A11 A(4,3,12) 120.6099 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3651 -DE/DX = 0.0 ! ! A13 A(7,3,12) 115.9666 -DE/DX = 0.0 ! ! A14 A(7,3,15) 99.5236 -DE/DX = 0.0 ! ! A15 A(12,3,15) 94.2569 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5322 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.7968 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.124 -DE/DX = 0.0 ! ! A19 A(2,9,10) 108.0111 -DE/DX = 0.0 ! ! A20 A(2,9,11) 110.1842 -DE/DX = 0.0 ! ! A21 A(2,9,12) 112.8239 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3151 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.191 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9909 -DE/DX = 0.0 ! ! A25 A(3,12,9) 112.8243 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.011 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.1836 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1916 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9902 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3155 -DE/DX = 0.0 ! ! A31 A(3,15,17) 107.0655 -DE/DX = 0.0 ! ! A32 A(3,15,18) 88.5279 -DE/DX = 0.0 ! ! A33 A(3,15,23) 102.3587 -DE/DX = 0.0 ! ! A34 A(17,15,18) 127.068 -DE/DX = 0.0 ! ! A35 A(17,15,23) 108.941 -DE/DX = 0.0 ! ! A36 A(18,15,23) 116.6343 -DE/DX = 0.0 ! ! A37 A(19,16,20) 110.4847 -DE/DX = 0.0 ! ! A38 A(19,16,22) 109.9143 -DE/DX = 0.0 ! ! A39 A(19,16,23) 109.9173 -DE/DX = 0.0 ! ! A40 A(20,16,22) 109.6055 -DE/DX = 0.0 ! ! A41 A(20,16,23) 109.6038 -DE/DX = 0.0 ! ! A42 A(22,16,23) 107.2559 -DE/DX = 0.0 ! ! A43 A(2,17,15) 107.0562 -DE/DX = 0.0 ! ! A44 A(2,17,21) 88.5258 -DE/DX = 0.0 ! ! A45 A(2,17,22) 102.3597 -DE/DX = 0.0 ! ! A46 A(15,17,21) 127.0707 -DE/DX = 0.0 ! ! A47 A(15,17,22) 108.9429 -DE/DX = 0.0 ! ! A48 A(21,17,22) 116.6356 -DE/DX = 0.0 ! ! A49 A(16,22,17) 105.8922 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8912 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 171.1922 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -33.4121 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.9828 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 5.3973 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) 160.793 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.8121 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0028 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -165.8422 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.8398 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -89.1284 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 156.325 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) 31.659 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 66.972 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -47.5746 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -172.2406 -DE/DX = 0.0 ! ! D17 D(17,2,9,10) 169.7332 -DE/DX = 0.0 ! ! D18 D(17,2,9,11) 55.1865 -DE/DX = 0.0 ! ! D19 D(17,2,9,12) -69.4795 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0806 -DE/DX = 0.0 ! ! D21 D(1,2,17,21) 174.3952 -DE/DX = 0.0 ! ! D22 D(1,2,17,22) 57.4291 -DE/DX = 0.0 ! ! D23 D(6,2,17,15) -178.2103 -DE/DX = 0.0 ! ! D24 D(6,2,17,21) 53.2655 -DE/DX = 0.0 ! ! D25 D(6,2,17,22) -63.7007 -DE/DX = 0.0 ! ! D26 D(9,2,17,15) 64.5508 -DE/DX = 0.0 ! ! D27 D(9,2,17,21) -63.9734 -DE/DX = 0.0 ! ! D28 D(9,2,17,22) 179.0605 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -171.1941 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -5.4024 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) 33.4177 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) -160.7906 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -65.9888 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) 99.8029 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) -31.6655 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 89.1229 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -156.3303 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) 172.2411 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -66.9706 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 47.5762 -DE/DX = 0.0 ! ! D41 D(15,3,12,9) 69.4855 -DE/DX = 0.0 ! ! D42 D(15,3,12,13) -169.7261 -DE/DX = 0.0 ! ! D43 D(15,3,12,14) -55.1793 -DE/DX = 0.0 ! ! D44 D(4,3,15,17) 57.0812 -DE/DX = 0.0 ! ! D45 D(4,3,15,18) -174.3947 -DE/DX = 0.0 ! ! D46 D(4,3,15,23) -57.4294 -DE/DX = 0.0 ! ! D47 D(7,3,15,17) 178.2112 -DE/DX = 0.0 ! ! D48 D(7,3,15,18) -53.2647 -DE/DX = 0.0 ! ! D49 D(7,3,15,23) 63.7006 -DE/DX = 0.0 ! ! D50 D(12,3,15,17) -64.5512 -DE/DX = 0.0 ! ! D51 D(12,3,15,18) 63.9729 -DE/DX = 0.0 ! ! D52 D(12,3,15,23) -179.0618 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) 0.0031 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -120.1093 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 124.2262 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 120.115 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0026 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -115.6619 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -124.221 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 115.6665 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0021 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0004 -DE/DX = 0.0 ! ! D63 D(3,15,17,21) 101.4239 -DE/DX = 0.0 ! ! D64 D(3,15,17,22) -109.9993 -DE/DX = 0.0 ! ! D65 D(18,15,17,2) -101.4325 -DE/DX = 0.0 ! ! D66 D(18,15,17,21) -0.009 -DE/DX = 0.0 ! ! D67 D(18,15,17,22) 148.5678 -DE/DX = 0.0 ! ! D68 D(23,15,17,2) 110.0025 -DE/DX = 0.0 ! ! D69 D(23,15,17,21) -148.574 -DE/DX = 0.0 ! ! D70 D(23,15,17,22) 0.0028 -DE/DX = 0.0 ! ! D71 D(3,15,23,16) 123.7641 -DE/DX = 0.0 ! ! D72 D(17,15,23,16) 10.6342 -DE/DX = 0.0 ! ! D73 D(18,15,23,16) -141.6206 -DE/DX = 0.0 ! ! D74 D(19,16,22,17) -102.346 -DE/DX = 0.0 ! ! D75 D(20,16,22,17) 136.0422 -DE/DX = 0.0 ! ! D76 D(23,16,22,17) 17.1221 -DE/DX = 0.0 ! ! D77 D(19,16,23,15) 102.3459 -DE/DX = 0.0 ! ! D78 D(20,16,23,15) -136.0414 -DE/DX = 0.0 ! ! D79 D(22,16,23,15) -17.1202 -DE/DX = 0.0 ! ! D80 D(2,17,22,16) -123.7595 -DE/DX = 0.0 ! ! D81 D(15,17,22,16) -10.6389 -DE/DX = 0.0 ! ! D82 D(21,17,22,16) 141.6268 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d,p)|C9H12O2|YW14115| 13-Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||Title Card Required||0,1|C,-3.2214965463,1.5540012114 ,0.0757891968|C,-3.5427971697,0.8935960349,-1.0962016588|C,-3.54261053 66,3.6255484302,-1.0956506368|C,-3.2214253362,2.9646378398,0.076095938 4|H,-2.7574746709,1.0139874653,0.8962559701|H,-3.4058991798,-0.1847635 432,-1.148241002|H,-3.4056403314,4.7039213463,-1.1472388306|H,-2.75734 62744,3.5042575652,0.8967882144|C,-4.5514270691,1.4812754027,-2.060855 9|H,-5.5472824633,1.1203858955,-1.7723385871|H,-4.3822892251,1.0883478 353,-3.0715424122|C,-4.55135267,3.0383796479,-2.0605119191|H,-5.547154 1133,3.3992481924,-1.771792602|H,-4.3822126634,3.4317247018,-3.0710366 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89,0.00000603|||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 12 minutes 11.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 21:53:23 2017.