Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10740. 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 12-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\end o ts b3lyp631G D.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=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=1,11=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=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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 -0.86687 -1.6562 -0.02168 C -1.25649 -1.00286 1.13977 C -1.25579 0.40511 1.13915 C -0.86529 1.05712 -0.02264 C 0.22469 0.47082 -0.88781 C 0.22412 -1.07174 -0.88692 H -1.02166 -2.7296 -0.12321 H -1.71844 -1.54771 1.95779 H -1.71734 0.95108 1.95667 H -1.01945 2.13045 -0.1254 H 0.16206 0.85603 -1.92233 H 1.19739 -1.43744 -0.49451 H 0.16183 -1.45809 -1.92103 H 1.1985 0.83625 -0.49647 C -4.26068 -0.29923 0.01509 C -2.4792 0.39958 -1.2693 C -2.4792 -0.99976 -1.26845 H -5.30624 -0.29918 -0.31742 H -2.15155 1.11403 -2.00003 H -2.15233 -1.71475 -1.9991 H -4.09436 -0.29872 1.10028 O -3.60613 -1.46383 -0.55637 O -3.60567 0.86467 -0.55742 Add virtual bond connecting atoms C16 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5101 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1413 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.408 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.086 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5101 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.1427 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5426 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0972 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.453 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3993 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0733 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9944 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1209 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 97.5575 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 115.5093 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 95.2629 calculate D2E/DX2 analytically ! ! A6 A(7,1,17) 98.0961 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.0387 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.8904 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.1483 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.0442 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 120.1445 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.8897 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0094 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.1282 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 97.5221 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 115.5127 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 95.2322 calculate D2E/DX2 analytically ! ! A18 A(10,4,16) 98.1003 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8086 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.0941 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 107.6428 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.4202 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 109.2056 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.3408 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.807 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 107.6407 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 111.0966 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.2049 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 110.42 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 105.3433 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3555 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.0674 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.0667 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.7162 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.7103 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4973 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 107.8496 calculate D2E/DX2 analytically ! ! A38 A(4,16,19) 87.8168 calculate D2E/DX2 analytically ! ! A39 A(4,16,23) 101.922 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7688 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2216 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5757 calculate D2E/DX2 analytically ! ! A43 A(1,17,16) 107.874 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 87.8698 calculate D2E/DX2 analytically ! ! A45 A(1,17,22) 101.9252 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7418 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2128 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5649 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1302 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1308 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 35.4608 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -155.5163 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.0667 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0439 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -65.1082 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,8) 103.9146 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -33.7557 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 86.7867 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -158.3605 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 169.6888 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -69.7688 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,13) 45.084 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) 68.1132 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,12) -171.3444 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,13) -56.4916 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 57.2466 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) -169.2792 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) -57.6827 calculate D2E/DX2 analytically ! ! D19 D(6,1,17,16) -63.9952 calculate D2E/DX2 analytically ! ! D20 D(6,1,17,20) 69.479 calculate D2E/DX2 analytically ! ! D21 D(6,1,17,22) -178.9246 calculate D2E/DX2 analytically ! ! D22 D(7,1,17,16) 179.2651 calculate D2E/DX2 analytically ! ! D23 D(7,1,17,20) -47.2607 calculate D2E/DX2 analytically ! ! D24 D(7,1,17,22) 64.3357 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0137 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 169.0991 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -169.121 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) -0.0082 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -35.4246 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 169.0334 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) 65.0902 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) 155.5474 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0055 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,16) -103.9378 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 33.6971 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 158.3015 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -86.8486 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -169.6802 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -45.0758 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 69.7741 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) -68.1147 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,11) 56.4897 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,14) 171.3395 calculate D2E/DX2 analytically ! ! D44 D(3,4,16,17) -57.2664 calculate D2E/DX2 analytically ! ! D45 D(3,4,16,19) 169.2581 calculate D2E/DX2 analytically ! ! D46 D(3,4,16,23) 57.662 calculate D2E/DX2 analytically ! ! D47 D(5,4,16,17) 63.9777 calculate D2E/DX2 analytically ! ! D48 D(5,4,16,19) -69.4978 calculate D2E/DX2 analytically ! ! D49 D(5,4,16,23) 178.9061 calculate D2E/DX2 analytically ! ! D50 D(10,4,16,17) -179.2847 calculate D2E/DX2 analytically ! ! D51 D(10,4,16,19) 47.2398 calculate D2E/DX2 analytically ! ! D52 D(10,4,16,23) -64.3563 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0338 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -119.6095 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,13) 125.0077 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -124.9383 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 115.4185 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,13) 0.0356 calculate D2E/DX2 analytically ! ! D59 D(14,5,6,1) 119.6813 calculate D2E/DX2 analytically ! ! D60 D(14,5,6,12) 0.038 calculate D2E/DX2 analytically ! ! D61 D(14,5,6,13) -115.3448 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 124.6523 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -108.2226 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 8.7506 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -124.6387 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 108.2405 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -8.7366 calculate D2E/DX2 analytically ! ! D68 D(4,16,17,1) 0.0122 calculate D2E/DX2 analytically ! ! D69 D(4,16,17,20) -103.6035 calculate D2E/DX2 analytically ! ! D70 D(4,16,17,22) 110.0295 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,1) 103.5416 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0741 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -146.4411 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,1) -109.9935 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 146.3908 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0238 calculate D2E/DX2 analytically ! ! D77 D(4,16,23,15) -108.4068 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 5.5085 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 159.2078 calculate D2E/DX2 analytically ! ! D80 D(1,17,22,15) 108.3945 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -5.5465 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -159.163 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 -0.866873 -1.656205 -0.021681 2 6 0 -1.256488 -1.002863 1.139771 3 6 0 -1.255787 0.405109 1.139153 4 6 0 -0.865291 1.057116 -0.022643 5 6 0 0.224695 0.470824 -0.887806 6 6 0 0.224116 -1.071745 -0.886918 7 1 0 -1.021664 -2.729598 -0.123210 8 1 0 -1.718439 -1.547709 1.957787 9 1 0 -1.717338 0.951079 1.956669 10 1 0 -1.019453 2.130449 -0.125396 11 1 0 0.162058 0.856031 -1.922333 12 1 0 1.197386 -1.437440 -0.494514 13 1 0 0.161833 -1.458088 -1.921029 14 1 0 1.198499 0.836254 -0.496469 15 6 0 -4.260682 -0.299233 0.015092 16 6 0 -2.479198 0.399579 -1.269300 17 6 0 -2.479195 -0.999757 -1.268455 18 1 0 -5.306236 -0.299176 -0.317417 19 1 0 -2.151546 1.114027 -2.000033 20 1 0 -2.152329 -1.714750 -1.999097 21 1 0 -4.094360 -0.298722 1.100278 22 8 0 -3.606132 -1.463831 -0.556373 23 8 0 -3.605671 0.864668 -0.557418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388390 0.000000 3 C 2.397458 1.407972 0.000000 4 C 2.713322 2.397448 1.388298 0.000000 5 C 2.542822 2.911482 2.510918 1.510071 0.000000 6 C 1.510128 2.510857 2.911387 2.542799 1.542569 7 H 1.089239 2.152180 3.387442 3.791275 3.518625 8 H 2.157598 1.086005 2.167419 3.381579 3.993450 9 H 3.381581 2.167393 1.086023 2.157523 3.477524 10 H 3.791146 3.387400 2.152147 1.089205 2.209871 11 H 3.313987 3.852822 3.403867 2.169033 1.105692 12 H 2.128989 2.980141 3.475905 3.271102 2.177677 13 H 2.169103 3.404021 3.853033 3.314378 2.189110 14 H 3.271626 3.476578 2.980716 2.128972 1.111296 15 C 3.655224 3.284080 3.284662 3.656472 4.639700 16 C 2.895236 3.043926 2.701372 2.142710 2.731602 17 C 2.141250 2.700847 3.044167 2.896111 3.101374 18 H 4.651551 4.361081 4.361622 4.652785 5.613327 19 H 3.638468 3.891108 3.340574 2.359611 2.701348 20 H 2.359237 3.340929 3.891812 3.639516 3.414959 21 H 3.676714 2.924191 2.924788 3.677789 4.816525 22 O 2.797578 2.934318 3.448459 3.761948 4.304413 23 O 3.760695 3.447721 2.934536 2.798697 3.864709 6 7 8 9 10 6 C 0.000000 7 H 2.209908 0.000000 8 H 3.477414 2.492570 0.000000 9 H 3.993375 4.284535 2.498788 0.000000 10 H 3.518583 4.860048 4.284516 2.492579 0.000000 11 H 2.189122 4.182676 4.936554 4.311359 2.499818 12 H 1.111291 2.594556 3.811558 4.495435 4.216688 13 H 1.105679 2.499911 4.311458 4.936792 4.182981 14 H 2.177690 4.217078 4.496129 3.812240 2.594600 15 C 4.639376 4.051795 3.434495 3.435346 4.053228 16 C 3.101438 3.637262 3.845098 3.360277 2.536786 17 C 2.731052 2.535416 3.359708 3.845466 3.638079 18 H 5.613019 4.929729 4.428055 4.428859 4.931172 19 H 3.414732 4.424088 4.789234 3.983790 2.414335 20 H 2.701460 2.413974 3.984105 4.789984 4.424898 21 H 4.816196 4.104576 2.817852 2.818801 4.105874 22 O 3.864426 2.910201 3.145063 3.964179 4.449213 23 O 4.304130 4.447963 3.963264 3.145457 2.911592 11 12 13 14 15 11 H 0.000000 12 H 2.893196 0.000000 13 H 2.314119 1.762879 0.000000 14 H 1.762864 2.273695 2.892759 0.000000 15 C 4.964764 5.598725 4.964892 5.599436 0.000000 16 C 2.758810 4.182368 3.294043 3.783306 2.304710 17 C 3.293588 3.782565 2.758795 4.182384 2.304761 18 H 5.814851 6.604855 5.815017 6.605516 1.097153 19 H 2.329241 4.471232 3.460309 3.682481 3.241371 20 H 3.459941 3.682562 2.329660 4.471416 3.241265 21 H 5.346656 5.642926 5.346738 5.643769 1.097858 22 O 4.631076 4.803989 4.007478 5.327144 1.453030 23 O 4.007349 5.326633 4.631276 4.804641 1.453091 16 17 18 19 20 16 C 0.000000 17 C 1.399336 0.000000 18 H 3.063737 3.063894 0.000000 19 H 1.073202 2.260673 3.844530 0.000000 20 H 2.260494 1.073263 3.844350 2.828777 0.000000 21 H 2.951486 2.951458 1.865074 3.922029 3.922084 22 O 2.291406 1.411528 2.074578 3.293224 2.063482 23 O 1.411391 2.291419 2.074622 2.063443 3.293029 21 22 23 21 H 0.000000 22 O 2.083348 0.000000 23 O 2.083326 2.328499 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 -0.989764 1.356522 0.291390 2 6 0 -0.600149 0.703180 1.452842 3 6 0 -0.600850 -0.704792 1.452224 4 6 0 -0.991346 -1.356799 0.290428 5 6 0 -2.081332 -0.770507 -0.574735 6 6 0 -2.080753 0.772062 -0.573847 7 1 0 -0.834973 2.429915 0.189861 8 1 0 -0.138198 1.248026 2.270858 9 1 0 -0.139299 -1.250762 2.269740 10 1 0 -0.837184 -2.430132 0.187675 11 1 0 -2.018695 -1.155714 -1.609262 12 1 0 -3.054023 1.137757 -0.181443 13 1 0 -2.018470 1.158405 -1.607958 14 1 0 -3.055136 -1.135937 -0.183398 15 6 0 2.404045 -0.000450 0.328163 16 6 0 0.622561 -0.699262 -0.956229 17 6 0 0.622558 0.700074 -0.955384 18 1 0 3.449599 -0.000507 -0.004346 19 1 0 0.294909 -1.413710 -1.686962 20 1 0 0.295692 1.415067 -1.686026 21 1 0 2.237723 -0.000961 1.413349 22 8 0 1.749495 1.164148 -0.243302 23 8 0 1.749034 -1.164351 -0.244347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533732 1.0813993 0.9942627 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6008774067 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.485120238 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.77D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.69D-02 2.91D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.41D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.47D-07 6.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.00D-10 2.29D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.67D-13 4.87D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.93D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 392 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16393 -19.16388 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18711 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73812 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01910 0.07806 0.10109 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24263 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30903 0.31326 0.32775 0.36082 0.43471 Alpha virt. eigenvalues -- 0.46752 0.47745 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56856 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64147 0.65227 0.65947 Alpha virt. eigenvalues -- 0.68820 0.70220 0.72663 0.74491 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84876 0.86325 0.86490 0.88049 Alpha virt. eigenvalues -- 0.88422 0.89238 0.89324 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98253 1.02986 Alpha virt. eigenvalues -- 1.06444 1.08625 1.12204 1.14490 1.14720 Alpha virt. eigenvalues -- 1.19657 1.22470 1.23176 1.24548 1.29742 Alpha virt. eigenvalues -- 1.34486 1.37465 1.43126 1.44013 1.46356 Alpha virt. eigenvalues -- 1.47634 1.48044 1.54388 1.58073 1.63308 Alpha virt. eigenvalues -- 1.65279 1.65752 1.71055 1.72673 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85410 1.86716 1.89052 Alpha virt. eigenvalues -- 1.90426 1.93704 1.97109 1.98523 1.99433 Alpha virt. eigenvalues -- 2.01697 2.02783 2.02906 2.07051 2.09495 Alpha virt. eigenvalues -- 2.12019 2.15213 2.17241 2.19873 2.24157 Alpha virt. eigenvalues -- 2.24887 2.28818 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36711 2.40699 2.41051 2.44795 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51506 2.54846 2.59468 2.63289 Alpha virt. eigenvalues -- 2.65850 2.68554 2.69546 2.70091 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85337 2.86958 2.93929 Alpha virt. eigenvalues -- 3.12533 3.13295 4.01600 4.11844 4.15136 Alpha virt. eigenvalues -- 4.24719 4.28718 4.38997 4.42129 4.46474 Alpha virt. eigenvalues -- 4.52189 4.64570 4.89271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034294 0.527897 -0.040471 -0.023541 -0.038497 0.365834 2 C 0.527897 4.882888 0.551358 -0.040505 -0.029313 -0.024935 3 C -0.040471 0.551358 4.882401 0.528077 -0.024944 -0.029293 4 C -0.023541 -0.040505 0.528077 5.034113 0.365967 -0.038532 5 C -0.038497 -0.029313 -0.024944 0.365967 5.085972 0.334334 6 C 0.365834 -0.024935 -0.029293 -0.038532 0.334334 5.086198 7 H 0.361974 -0.036893 0.006848 0.000279 0.005493 -0.051153 8 H -0.050514 0.368955 -0.050658 0.005936 -0.000131 0.005175 9 H 0.005936 -0.050677 0.368947 -0.050519 0.005177 -0.000132 10 H 0.000278 0.006848 -0.036896 0.361983 -0.051176 0.005495 11 H 0.002015 0.000771 0.004049 -0.039158 0.359013 -0.030668 12 H -0.033010 -0.006297 0.002369 0.002067 -0.035433 0.363280 13 H -0.039154 0.004053 0.000770 0.002024 -0.030678 0.359008 14 H 0.002078 0.002364 -0.006291 -0.033041 0.363304 -0.035453 15 C 0.000363 -0.000103 -0.000111 0.000366 -0.000034 -0.000034 16 C -0.012663 -0.036119 -0.021639 0.159031 -0.025080 -0.012999 17 C 0.159201 -0.021750 -0.036031 -0.012624 -0.012971 -0.025207 18 H -0.000134 0.000462 0.000461 -0.000134 0.000005 0.000005 19 H 0.002270 0.001388 0.000163 -0.034814 -0.002552 0.000145 20 H -0.034879 0.000177 0.001384 0.002268 0.000140 -0.002545 21 H 0.001405 -0.000766 -0.000760 0.001400 -0.000039 -0.000039 22 O -0.033006 0.003098 0.002943 -0.000163 0.000256 0.000869 23 O -0.000170 0.002966 0.003094 -0.032940 0.000863 0.000258 7 8 9 10 11 12 1 C 0.361974 -0.050514 0.005936 0.000278 0.002015 -0.033010 2 C -0.036893 0.368955 -0.050677 0.006848 0.000771 -0.006297 3 C 0.006848 -0.050658 0.368947 -0.036896 0.004049 0.002369 4 C 0.000279 0.005936 -0.050519 0.361983 -0.039158 0.002067 5 C 0.005493 -0.000131 0.005177 -0.051176 0.359013 -0.035433 6 C -0.051153 0.005175 -0.000132 0.005495 -0.030668 0.363280 7 H 0.607347 -0.007363 -0.000140 -0.000004 -0.000179 -0.000898 8 H -0.007363 0.612687 -0.007234 -0.000140 0.000015 -0.000024 9 H -0.000140 -0.007234 0.612719 -0.007365 -0.000175 0.000005 10 H -0.000004 -0.000140 -0.007365 0.607354 -0.001367 -0.000119 11 H -0.000179 0.000015 -0.000175 -0.001367 0.627274 0.004906 12 H -0.000898 -0.000024 0.000005 -0.000119 0.004906 0.608913 13 H -0.001366 -0.000175 0.000015 -0.000179 -0.012253 -0.042670 14 H -0.000119 0.000005 -0.000024 -0.000896 -0.042691 -0.011030 15 C -0.000119 -0.000235 -0.000234 -0.000118 -0.000011 0.000001 16 C 0.001642 0.000523 0.000659 -0.014479 -0.006431 0.000493 17 C -0.014523 0.000656 0.000524 0.001635 0.000641 0.002913 18 H 0.000001 -0.000005 -0.000005 0.000001 0.000000 0.000000 19 H -0.000062 0.000013 -0.000176 -0.000540 0.008629 0.000025 20 H -0.000550 -0.000176 0.000013 -0.000062 -0.000586 -0.000344 21 H -0.000006 0.001128 0.001126 -0.000006 -0.000003 0.000002 22 O 0.001673 0.000096 -0.000046 -0.000020 -0.000005 -0.000042 23 O -0.000020 -0.000046 0.000092 0.001668 0.000186 -0.000001 13 14 15 16 17 18 1 C -0.039154 0.002078 0.000363 -0.012663 0.159201 -0.000134 2 C 0.004053 0.002364 -0.000103 -0.036119 -0.021750 0.000462 3 C 0.000770 -0.006291 -0.000111 -0.021639 -0.036031 0.000461 4 C 0.002024 -0.033041 0.000366 0.159031 -0.012624 -0.000134 5 C -0.030678 0.363304 -0.000034 -0.025080 -0.012971 0.000005 6 C 0.359008 -0.035453 -0.000034 -0.012999 -0.025207 0.000005 7 H -0.001366 -0.000119 -0.000119 0.001642 -0.014523 0.000001 8 H -0.000175 0.000005 -0.000235 0.000523 0.000656 -0.000005 9 H 0.000015 -0.000024 -0.000234 0.000659 0.000524 -0.000005 10 H -0.000179 -0.000896 -0.000118 -0.014479 0.001635 0.000001 11 H -0.012253 -0.042691 -0.000011 -0.006431 0.000641 0.000000 12 H -0.042670 -0.011030 0.000001 0.000493 0.002913 0.000000 13 H 0.627241 0.004904 -0.000011 0.000642 -0.006418 0.000000 14 H 0.004904 0.608959 0.000001 0.002907 0.000493 0.000000 15 C -0.000011 0.000001 4.669245 -0.053331 -0.053347 0.355659 16 C 0.000642 0.002907 -0.053331 4.931866 0.471484 0.004153 17 C -0.006418 0.000493 -0.053347 0.471484 4.932087 0.004162 18 H 0.000000 0.000000 0.355659 0.004153 0.004162 0.620097 19 H -0.000586 -0.000344 0.005553 0.367988 -0.040681 0.000066 20 H 0.008626 0.000025 0.005551 -0.040665 0.367977 0.000066 21 H -0.000003 0.000002 0.361533 0.003755 0.003744 -0.059681 22 O 0.000186 -0.000001 0.250672 -0.036301 0.226578 -0.037551 23 O -0.000005 -0.000042 0.250611 0.226628 -0.036306 -0.037539 19 20 21 22 23 1 C 0.002270 -0.034879 0.001405 -0.033006 -0.000170 2 C 0.001388 0.000177 -0.000766 0.003098 0.002966 3 C 0.000163 0.001384 -0.000760 0.002943 0.003094 4 C -0.034814 0.002268 0.001400 -0.000163 -0.032940 5 C -0.002552 0.000140 -0.000039 0.000256 0.000863 6 C 0.000145 -0.002545 -0.000039 0.000869 0.000258 7 H -0.000062 -0.000550 -0.000006 0.001673 -0.000020 8 H 0.000013 -0.000176 0.001128 0.000096 -0.000046 9 H -0.000176 0.000013 0.001126 -0.000046 0.000092 10 H -0.000540 -0.000062 -0.000006 -0.000020 0.001668 11 H 0.008629 -0.000586 -0.000003 -0.000005 0.000186 12 H 0.000025 -0.000344 0.000002 -0.000042 -0.000001 13 H -0.000586 0.008626 -0.000003 0.000186 -0.000005 14 H -0.000344 0.000025 0.000002 -0.000001 -0.000042 15 C 0.005553 0.005551 0.361533 0.250672 0.250611 16 C 0.367988 -0.040665 0.003755 -0.036301 0.226628 17 C -0.040681 0.367977 0.003744 0.226578 -0.036306 18 H 0.000066 0.000066 -0.059681 -0.037551 -0.037539 19 H 0.562639 -0.001620 -0.000344 0.002058 -0.034813 20 H -0.001620 0.562718 -0.000345 -0.034812 0.002058 21 H -0.000344 -0.000345 0.626086 -0.044658 -0.044657 22 O 0.002058 -0.034812 -0.044658 8.234666 -0.040875 23 O -0.034813 0.002058 -0.044657 -0.040875 8.234532 Mulliken charges: 1 1 C -0.157509 2 C -0.105868 3 C -0.105770 4 C -0.157540 5 C -0.269677 6 C -0.269611 7 H 0.128135 8 H 0.121510 9 H 0.121511 10 H 0.128104 11 H 0.126027 12 H 0.144894 13 H 0.126027 14 H 0.144888 15 C 0.208131 16 C 0.087936 17 C 0.087762 18 H 0.149909 19 H 0.165594 20 H 0.165579 21 H 0.151126 22 O -0.495617 23 O -0.495542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029374 2 C 0.015642 3 C 0.015741 4 C -0.029436 5 C 0.001239 6 C 0.001310 15 C 0.509166 16 C 0.253529 17 C 0.253342 22 O -0.495617 23 O -0.495542 APT charges: 1 1 C -0.482226 2 C -0.497459 3 C -0.497280 4 C -0.482104 5 C -0.945929 6 C -0.945900 7 H 0.466454 8 H 0.489212 9 H 0.489240 10 H 0.466475 11 H 0.407748 12 H 0.558077 13 H 0.407875 14 H 0.558181 15 C -0.524148 16 C -0.353666 17 C -0.353796 18 H 0.634365 19 H 0.483166 20 H 0.483263 21 H 0.304462 22 O -0.333111 23 O -0.332898 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015771 2 C -0.008247 3 C -0.008040 4 C -0.015629 5 C 0.019999 6 C 0.020052 15 C 0.414679 16 C 0.129500 17 C 0.129467 22 O -0.333111 23 O -0.332898 Electronic spatial extent (au): = 1410.9231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4377 Y= 0.0000 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6252 YY= -66.2825 ZZ= -62.7798 XY= -0.0026 XZ= 3.8730 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0627 YY= -1.7200 ZZ= 1.7827 XY= -0.0026 XZ= 3.8730 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3752 YYY= 0.0028 ZZZ= -3.1481 XYY= -4.3857 XXY= -0.0085 XXZ= 2.3014 XZZ= 9.8004 YZZ= -0.0042 YYZ= -2.9605 XYZ= -0.0069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7399 YYYY= -455.1762 ZZZZ= -374.2013 XXXY= -0.0326 XXXZ= 9.5892 YYYX= 0.0084 YYYZ= -0.0030 ZZZX= 10.5885 ZZZY= 0.0026 XXYY= -266.3891 XXZZ= -239.5936 YYZZ= -133.2987 XXYZ= -0.0006 YYXZ= 2.6227 ZZXY= 0.0004 N-N= 6.586008774067D+02 E-N=-2.482270824738D+03 KE= 4.957891586061D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.807 0.023 173.587 -16.434 0.022 165.686 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 -0.011007905 0.001638247 -0.018264291 2 6 0.004977578 0.015270006 0.013689221 3 6 0.004937076 -0.015283336 0.013708199 4 6 -0.011017852 -0.001651032 -0.018274508 5 6 0.014051642 0.008913477 -0.000112492 6 6 0.014051510 -0.008927672 -0.000079791 7 1 0.001656076 -0.000145454 0.003614487 8 1 -0.001481155 -0.000388091 -0.000136708 9 1 -0.001472995 0.000388498 -0.000142474 10 1 0.001653111 0.000168419 0.003615309 11 1 -0.000765166 0.000223953 0.004952023 12 1 -0.005674845 0.002512811 -0.003759673 13 1 -0.000771803 -0.000218265 0.004946905 14 1 -0.005673363 -0.002515622 -0.003755510 15 6 0.022884123 -0.000017257 -0.021285800 16 6 -0.004291613 0.014660663 0.020488042 17 6 -0.004286461 -0.014646440 0.020488969 18 1 -0.000565121 0.000004378 0.007630296 19 1 -0.000362572 -0.003913812 -0.011788262 20 1 -0.000359452 0.003919673 -0.011763882 21 1 -0.008498038 0.000001644 -0.002826078 22 8 -0.003988665 0.018078387 -0.000482553 23 8 -0.003994109 -0.018073176 -0.000461430 ------------------------------------------------------------------- Cartesian Forces: Max 0.022884123 RMS 0.009300222 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015475932 RMS 0.003591815 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 --- -0.04160 0.00022 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02530 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05189 Eigenvalues --- 0.05195 0.05539 0.07205 0.07277 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10657 0.10979 0.11817 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23562 0.25504 0.25894 0.26151 0.28652 Eigenvalues --- 0.29814 0.29993 0.30413 0.31515 0.31910 Eigenvalues --- 0.32176 0.32740 0.33970 0.35269 0.35276 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39132 Eigenvalues --- 0.41545 0.41729 0.43886 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D82 1 0.55213 0.55163 -0.18633 0.18633 -0.14240 D79 R21 D1 D29 D2 1 0.14228 -0.13192 -0.12185 0.12178 -0.12043 RFO step: Lambda0=4.224543288D-03 Lambda=-1.19702154D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03929194 RMS(Int)= 0.00049665 Iteration 2 RMS(Cart)= 0.00048871 RMS(Int)= 0.00016073 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62368 0.01191 0.00000 -0.00454 -0.00468 2.61899 R2 2.85373 0.00361 0.00000 0.00561 0.00556 2.85929 R3 2.05836 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R4 4.04638 0.00083 0.00000 0.18386 0.18399 4.23036 R5 2.66068 -0.01158 0.00000 0.00277 0.00248 2.66316 R6 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R7 2.62350 0.01193 0.00000 -0.00447 -0.00461 2.61890 R8 2.05229 0.00071 0.00000 0.00191 0.00191 2.05420 R9 2.85362 0.00362 0.00000 0.00566 0.00562 2.85924 R10 2.05830 -0.00041 0.00000 -0.00072 -0.00072 2.05758 R11 4.04913 0.00082 0.00000 0.18335 0.18347 4.23260 R12 2.91503 0.00339 0.00000 0.01877 0.01866 2.93369 R13 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07930 R14 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R15 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R16 2.08943 -0.00451 0.00000 -0.01015 -0.01015 2.07928 R17 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R18 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R19 2.74583 -0.01548 0.00000 -0.04365 -0.04345 2.70238 R20 2.74594 -0.01548 0.00000 -0.04368 -0.04348 2.70246 R21 2.64436 0.00248 0.00000 -0.02289 -0.02273 2.62163 R22 2.02806 0.00531 0.00000 0.00890 0.00890 2.03695 R23 2.66714 -0.00893 0.00000 -0.03073 -0.03081 2.63633 R24 2.02817 0.00529 0.00000 0.00884 0.00884 2.03701 R25 2.66740 -0.00893 0.00000 -0.03081 -0.03089 2.63651 A1 2.09430 0.00006 0.00000 0.00592 0.00606 2.10036 A2 2.09650 -0.00077 0.00000 -0.00751 -0.00766 2.08885 A3 1.70270 0.00252 0.00000 0.00310 0.00311 1.70581 A4 2.01602 -0.00079 0.00000 0.00428 0.00427 2.02029 A5 1.66265 0.00102 0.00000 -0.01274 -0.01290 1.64975 A6 1.71210 0.00002 0.00000 0.00310 0.00328 1.71538 A7 2.06016 -0.00030 0.00000 0.00497 0.00481 2.06498 A8 2.10993 -0.00011 0.00000 -0.00751 -0.00759 2.10235 A9 2.09698 0.00015 0.00000 -0.00217 -0.00229 2.09470 A10 2.06026 -0.00029 0.00000 0.00498 0.00482 2.06508 A11 2.09692 0.00015 0.00000 -0.00214 -0.00225 2.09466 A12 2.10992 -0.00012 0.00000 -0.00753 -0.00761 2.10231 A13 2.09456 0.00006 0.00000 0.00585 0.00600 2.10056 A14 2.09663 -0.00076 0.00000 -0.00755 -0.00770 2.08893 A15 1.70208 0.00252 0.00000 0.00320 0.00322 1.70530 A16 2.01608 -0.00078 0.00000 0.00427 0.00426 2.02034 A17 1.66212 0.00102 0.00000 -0.01264 -0.01281 1.64931 A18 1.71217 0.00001 0.00000 0.00315 0.00334 1.71551 A19 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A20 1.93896 -0.00149 0.00000 -0.00835 -0.00828 1.93068 A21 1.87872 0.00170 0.00000 0.00322 0.00328 1.88200 A22 1.92720 0.00171 0.00000 0.00916 0.00915 1.93635 A23 1.90600 0.00022 0.00000 -0.00330 -0.00316 1.90284 A24 1.83854 -0.00054 0.00000 -0.00058 -0.00061 1.83793 A25 1.96885 -0.00150 0.00000 -0.00029 -0.00049 1.96836 A26 1.87868 0.00169 0.00000 0.00319 0.00325 1.88193 A27 1.93900 -0.00149 0.00000 -0.00836 -0.00828 1.93072 A28 1.90598 0.00023 0.00000 -0.00328 -0.00314 1.90285 A29 1.92719 0.00171 0.00000 0.00914 0.00913 1.93633 A30 1.83859 -0.00054 0.00000 -0.00058 -0.00061 1.83798 A31 2.03079 -0.00764 0.00000 -0.07377 -0.07369 1.95710 A32 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A33 1.88612 0.00076 0.00000 0.01878 0.01839 1.90451 A34 1.89746 0.00171 0.00000 0.01534 0.01503 1.91249 A35 1.89735 0.00171 0.00000 0.01535 0.01504 1.91240 A36 1.85873 0.00364 0.00000 0.01216 0.01206 1.87079 A37 1.88233 -0.00062 0.00000 -0.00884 -0.00862 1.87371 A38 1.53269 0.00227 0.00000 0.00142 0.00058 1.53327 A39 1.77887 0.00558 0.00000 0.01673 0.01665 1.79552 A40 2.29980 -0.00319 0.00000 -0.03820 -0.03828 2.26152 A41 1.90628 -0.00306 0.00000 -0.00137 -0.00145 1.90482 A42 1.94736 0.00303 0.00000 0.03837 0.03849 1.98586 A43 1.88276 -0.00060 0.00000 -0.00886 -0.00864 1.87411 A44 1.53362 0.00226 0.00000 0.00120 0.00036 1.53398 A45 1.77893 0.00558 0.00000 0.01668 0.01660 1.79553 A46 2.29933 -0.00320 0.00000 -0.03807 -0.03815 2.26118 A47 1.90612 -0.00307 0.00000 -0.00135 -0.00143 1.90469 A48 1.94718 0.00302 0.00000 0.03839 0.03852 1.98569 A49 1.86977 0.00120 0.00000 -0.00280 -0.00281 1.86697 A50 1.86978 0.00119 0.00000 -0.00282 -0.00283 1.86696 D1 0.61891 0.00354 0.00000 -0.01827 -0.01824 0.60067 D2 -2.71427 0.00202 0.00000 -0.04615 -0.04617 -2.76044 D3 -2.95077 -0.00061 0.00000 -0.01010 -0.01005 -2.96082 D4 -0.00077 -0.00214 0.00000 -0.03797 -0.03797 -0.03874 D5 -1.13635 0.00079 0.00000 -0.00657 -0.00637 -1.14272 D6 1.81365 -0.00074 0.00000 -0.03445 -0.03429 1.77936 D7 -0.58915 -0.00301 0.00000 0.01899 0.01891 -0.57024 D8 1.51471 -0.00250 0.00000 0.01688 0.01689 1.53160 D9 -2.76391 -0.00297 0.00000 0.01359 0.01363 -2.75028 D10 2.96163 0.00097 0.00000 0.01399 0.01387 2.97550 D11 -1.21770 0.00147 0.00000 0.01188 0.01185 -1.20585 D12 0.78686 0.00101 0.00000 0.00860 0.00860 0.79546 D13 1.18880 0.00059 0.00000 0.01614 0.01594 1.20474 D14 -2.99052 0.00109 0.00000 0.01403 0.01391 -2.97661 D15 -0.98596 0.00062 0.00000 0.01074 0.01066 -0.97530 D16 0.99914 -0.00063 0.00000 -0.00377 -0.00366 0.99548 D17 -2.95448 -0.00331 0.00000 -0.04669 -0.04664 -3.00112 D18 -1.00675 0.00050 0.00000 -0.00644 -0.00620 -1.01295 D19 -1.11693 -0.00138 0.00000 -0.00774 -0.00774 -1.12467 D20 1.21264 -0.00407 0.00000 -0.05065 -0.05072 1.16192 D21 -3.12282 -0.00025 0.00000 -0.01040 -0.01028 -3.13310 D22 3.12877 -0.00079 0.00000 -0.01005 -0.01003 3.11873 D23 -0.82486 -0.00347 0.00000 -0.05296 -0.05301 -0.87786 D24 1.12287 0.00034 0.00000 -0.01271 -0.01257 1.11030 D25 -0.00024 0.00000 0.00000 0.00005 0.00005 -0.00019 D26 2.95134 -0.00154 0.00000 -0.02819 -0.02832 2.92302 D27 -2.95172 0.00154 0.00000 0.02833 0.02846 -2.92326 D28 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00005 D29 -0.61828 -0.00354 0.00000 0.01820 0.01816 -0.60011 D30 2.95019 0.00061 0.00000 0.01030 0.01026 2.96045 D31 1.13604 -0.00078 0.00000 0.00665 0.00645 1.14249 D32 2.71481 -0.00202 0.00000 0.04603 0.04604 2.76086 D33 0.00010 0.00213 0.00000 0.03814 0.03813 0.03823 D34 -1.81406 0.00074 0.00000 0.03448 0.03433 -1.77973 D35 0.58813 0.00300 0.00000 -0.01892 -0.01884 0.56928 D36 2.76288 0.00297 0.00000 -0.01352 -0.01355 2.74933 D37 -1.51579 0.00251 0.00000 -0.01679 -0.01680 -1.53259 D38 -2.96148 -0.00098 0.00000 -0.01420 -0.01408 -2.97556 D39 -0.78672 -0.00101 0.00000 -0.00879 -0.00879 -0.79551 D40 1.21779 -0.00147 0.00000 -0.01207 -0.01203 1.20575 D41 -1.18883 -0.00059 0.00000 -0.01623 -0.01603 -1.20486 D42 0.98593 -0.00062 0.00000 -0.01083 -0.01075 0.97518 D43 2.99044 -0.00109 0.00000 -0.01410 -0.01399 2.97645 D44 -0.99949 0.00063 0.00000 0.00379 0.00368 -0.99580 D45 2.95411 0.00332 0.00000 0.04672 0.04667 3.00078 D46 1.00639 -0.00050 0.00000 0.00646 0.00623 1.01262 D47 1.11662 0.00138 0.00000 0.00774 0.00775 1.12437 D48 -1.21296 0.00406 0.00000 0.05067 0.05074 -1.16223 D49 3.12250 0.00025 0.00000 0.01041 0.01029 3.13279 D50 -3.12911 0.00079 0.00000 0.01007 0.01006 -3.11905 D51 0.82449 0.00347 0.00000 0.05300 0.05304 0.87753 D52 -1.12323 -0.00034 0.00000 0.01274 0.01260 -1.11063 D53 0.00059 0.00000 0.00000 -0.00005 -0.00005 0.00054 D54 -2.08758 -0.00132 0.00000 -0.00165 -0.00169 -2.08927 D55 2.18180 -0.00176 0.00000 -0.00420 -0.00427 2.17752 D56 -2.18058 0.00176 0.00000 0.00411 0.00418 -2.17641 D57 2.01443 0.00044 0.00000 0.00250 0.00254 2.01697 D58 0.00062 0.00000 0.00000 -0.00005 -0.00005 0.00057 D59 2.08883 0.00132 0.00000 0.00156 0.00160 2.09043 D60 0.00066 0.00000 0.00000 -0.00004 -0.00004 0.00062 D61 -2.01315 -0.00044 0.00000 -0.00259 -0.00262 -2.01577 D62 2.17559 0.00393 0.00000 0.01700 0.01727 2.19287 D63 -1.88884 -0.00396 0.00000 -0.05224 -0.05246 -1.94130 D64 0.15273 0.00084 0.00000 -0.02008 -0.02009 0.13264 D65 -2.17536 -0.00393 0.00000 -0.01704 -0.01731 -2.19267 D66 1.88915 0.00396 0.00000 0.05220 0.05242 1.94157 D67 -0.15248 -0.00084 0.00000 0.02005 0.02005 -0.13243 D68 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00021 D69 -1.80822 -0.00091 0.00000 0.02794 0.02760 -1.78062 D70 1.92038 0.00473 0.00000 0.01436 0.01430 1.93468 D71 1.80714 0.00092 0.00000 -0.02762 -0.02729 1.77985 D72 -0.00129 0.00000 0.00000 0.00032 0.00032 -0.00097 D73 -2.55588 0.00564 0.00000 -0.01326 -0.01298 -2.56886 D74 -1.91975 -0.00472 0.00000 -0.01443 -0.01438 -1.93413 D75 2.55500 -0.00563 0.00000 0.01351 0.01323 2.56823 D76 0.00042 0.00000 0.00000 -0.00007 -0.00007 0.00035 D77 -1.89206 -0.00058 0.00000 -0.01086 -0.01094 -1.90300 D78 0.09614 0.00019 0.00000 -0.01340 -0.01331 0.08284 D79 2.77870 -0.00602 0.00000 -0.02793 -0.02802 2.75068 D80 1.89184 0.00059 0.00000 0.01093 0.01101 1.90286 D81 -0.09680 -0.00019 0.00000 0.01352 0.01342 -0.08339 D82 -2.77792 0.00602 0.00000 0.02776 0.02785 -2.75007 Item Value Threshold Converged? Maximum Force 0.015476 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190801 0.001800 NO RMS Displacement 0.039248 0.001200 NO Predicted change in Energy=-4.000718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825128 -1.661623 0.012267 2 6 0 -1.200135 -1.003561 1.172904 3 6 0 -1.199489 0.405721 1.172255 4 6 0 -0.823695 1.062467 0.011191 5 6 0 0.242081 0.475743 -0.888353 6 6 0 0.241556 -1.076698 -0.887421 7 1 0 -0.977208 -2.736545 -0.071236 8 1 0 -1.677179 -1.546766 1.984683 9 1 0 -1.676090 0.950082 1.983530 10 1 0 -0.975088 2.137387 -0.073450 11 1 0 0.144774 0.868485 -1.911573 12 1 0 1.219693 -1.436064 -0.528772 13 1 0 0.144569 -1.470580 -1.910227 14 1 0 1.220691 0.834869 -0.530745 15 6 0 -4.298412 -0.299208 -0.034477 16 6 0 -2.529076 0.393617 -1.277610 17 6 0 -2.529101 -0.993688 -1.276810 18 1 0 -5.350237 -0.299159 -0.350855 19 1 0 -2.176339 1.079908 -2.030253 20 1 0 -2.177012 -1.680595 -2.029237 21 1 0 -4.195328 -0.298689 1.057496 22 8 0 -3.646177 -1.450497 -0.576812 23 8 0 -3.645765 0.851421 -0.577835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385912 0.000000 3 C 2.399922 1.409282 0.000000 4 C 2.724090 2.399950 1.385860 0.000000 5 C 2.553112 2.918408 2.515777 1.513044 0.000000 6 C 1.513072 2.515702 2.918294 2.553094 1.552442 7 H 1.088834 2.144950 3.386667 3.803006 3.531733 8 H 2.151652 1.087027 2.168048 3.381006 4.003553 9 H 3.380978 2.168033 1.087035 2.151588 3.485985 10 H 3.802934 3.386680 2.144948 1.088823 2.215091 11 H 3.323148 3.850628 3.395761 2.161615 1.100316 12 H 2.127179 2.989703 3.483978 3.272560 2.177161 13 H 2.161664 3.395884 3.850804 3.323508 2.200433 14 H 3.273028 3.484630 2.990259 2.127207 1.102059 15 C 3.731228 3.399000 3.399478 3.732279 4.684627 16 C 2.965001 3.118206 2.787434 2.239798 2.799567 17 C 2.238611 2.786995 3.118354 2.965659 3.160629 18 H 4.739703 4.476759 4.477213 4.740748 5.671278 19 H 3.676092 3.943860 3.415380 2.448968 2.741844 20 H 2.448610 3.415607 3.944340 3.676847 3.435610 21 H 3.782636 3.079179 3.079677 3.783571 4.906798 22 O 2.889621 3.040457 3.534270 3.824545 4.350403 23 O 3.823559 3.533717 3.040680 2.890601 3.918278 6 7 8 9 10 6 C 0.000000 7 H 2.215092 0.000000 8 H 3.485898 2.476355 0.000000 9 H 4.003444 4.278050 2.496848 0.000000 10 H 3.531730 4.873933 4.278063 2.476341 0.000000 11 H 2.200453 4.200230 4.932926 4.300469 2.498579 12 H 1.102055 2.593640 3.836870 4.515629 4.218285 13 H 1.100310 2.498588 4.300569 4.933127 4.200572 14 H 2.177158 4.218639 4.516327 3.837472 2.593669 15 C 4.684369 4.119752 3.536138 3.536899 4.121043 16 C 3.160771 3.696153 3.890164 3.416471 2.627853 17 C 2.799116 2.626658 3.415992 3.890461 3.696845 18 H 5.671033 5.014222 4.527982 4.528722 5.015540 19 H 3.435583 4.454321 4.823721 4.046920 2.527913 20 H 2.741880 2.527515 4.047135 4.824281 4.454964 21 H 4.906519 4.192072 2.959467 2.960326 4.193262 22 O 3.917993 3.005482 3.232256 4.024845 4.501222 23 O 4.350259 4.500149 4.024069 3.232638 3.006764 11 12 13 14 15 11 H 0.000000 12 H 2.894570 0.000000 13 H 2.339066 1.750857 0.000000 14 H 1.750833 2.270934 2.894150 0.000000 15 C 4.962751 5.655639 4.962926 5.656228 0.000000 16 C 2.788706 4.238131 3.320213 3.848800 2.270669 17 C 3.319672 3.848209 2.788755 4.238063 2.270717 18 H 5.830470 6.669947 5.830674 6.670494 1.098377 19 H 2.333742 4.485264 3.450509 3.721342 3.223085 20 H 3.449977 3.721397 2.334097 4.485245 3.222986 21 H 5.386478 5.756067 5.386595 5.756798 1.096828 22 O 4.640105 4.866129 4.018477 5.376935 1.430036 23 O 4.018375 5.376586 4.640430 4.866713 1.430081 16 17 18 19 20 16 C 0.000000 17 C 1.387306 0.000000 18 H 3.049224 3.049356 0.000000 19 H 1.077909 2.234260 3.846535 0.000000 20 H 2.234110 1.077940 3.846387 2.760503 0.000000 21 H 2.951001 2.950986 1.821338 3.938406 3.938424 22 O 2.267111 1.395181 2.068926 3.267394 2.078685 23 O 1.395086 2.267142 2.068956 2.078686 3.267248 21 22 23 21 H 0.000000 22 O 2.073449 0.000000 23 O 2.073422 2.301918 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041621 1.361932 0.294813 2 6 0 -0.700060 0.704025 1.465816 3 6 0 -0.700624 -0.705257 1.465317 4 6 0 -1.042899 -1.362158 0.294020 5 6 0 -2.082436 -0.775591 -0.635821 6 6 0 -2.082008 0.776850 -0.635059 7 1 0 -0.887254 2.436852 0.215583 8 1 0 -0.246544 1.247348 2.290892 9 1 0 -0.247487 -1.249499 2.290005 10 1 0 -0.889090 -2.437080 0.213888 11 1 0 -1.955775 -1.168449 -1.655779 12 1 0 -3.070055 1.136210 -0.304683 13 1 0 -1.955714 1.170616 -1.654705 14 1 0 -3.070894 -1.134723 -0.306413 15 6 0 2.431636 -0.000320 0.347968 16 6 0 0.698750 -0.693377 -0.945368 17 6 0 0.698690 0.693929 -0.944732 18 1 0 3.492110 -0.000355 0.061918 19 1 0 0.367798 -1.379773 -1.707746 20 1 0 0.368317 1.380729 -1.707039 21 1 0 2.297243 -0.000715 1.436532 22 8 0 1.795188 1.150874 -0.213005 23 8 0 1.794909 -1.151044 -0.213767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376622 1.0404373 0.9659656 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9158590530 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000061 0.013842 -0.000021 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=164757679. 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) = -500.489122020 A.U. after 13 cycles NFock= 13 Conv=0.49D-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 -0.004613887 0.000721104 -0.006808215 2 6 0.002928254 0.004717153 0.004933144 3 6 0.002916487 -0.004719858 0.004937525 4 6 -0.004626366 -0.000731251 -0.006817477 5 6 0.004727259 0.002879649 0.000217824 6 6 0.004728111 -0.002882960 0.000226828 7 1 0.000908553 -0.000169509 0.001929372 8 1 -0.000908916 -0.000056943 -0.000291613 9 1 -0.000905357 0.000057382 -0.000292402 10 1 0.000909715 0.000176702 0.001931895 11 1 -0.000433484 0.000034248 0.001383699 12 1 -0.001481928 0.000605335 -0.001116312 13 1 -0.000436055 -0.000033095 0.001382558 14 1 -0.001481709 -0.000605755 -0.001114764 15 6 0.005971552 -0.000004988 -0.006587975 16 6 -0.000426444 0.006652610 0.006966332 17 6 -0.000441280 -0.006641884 0.006960087 18 1 -0.000466718 0.000001405 0.002492410 19 1 -0.000164470 -0.002437950 -0.004646726 20 1 -0.000155389 0.002437666 -0.004636384 21 1 -0.002966545 0.000000338 -0.000671715 22 8 -0.001790988 0.004435723 -0.000190760 23 8 -0.001790396 -0.004435125 -0.000187329 ------------------------------------------------------------------- Cartesian Forces: Max 0.006966332 RMS 0.003213275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003897329 RMS 0.001175729 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 --- -0.04019 0.00022 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03487 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07203 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08525 0.09236 0.09515 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25516 0.25893 0.26144 0.28657 Eigenvalues --- 0.29813 0.29991 0.30415 0.31515 0.31911 Eigenvalues --- 0.32138 0.32741 0.33970 0.35269 0.35276 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41542 0.41745 0.43867 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D82 1 -0.55927 -0.55881 0.17960 -0.17958 0.14577 D79 R21 D1 D29 D2 1 -0.14569 0.12717 0.11963 -0.11957 0.11609 RFO step: Lambda0=5.931724372D-04 Lambda=-2.37151077D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506736 RMS(Int)= 0.00048854 Iteration 2 RMS(Cart)= 0.00053783 RMS(Int)= 0.00009792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61899 0.00389 0.00000 -0.00456 -0.00461 2.61438 R2 2.85929 0.00122 0.00000 0.00294 0.00294 2.86223 R3 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R4 4.23036 0.00085 0.00000 0.11169 0.11173 4.34209 R5 2.66316 -0.00350 0.00000 0.00357 0.00346 2.66662 R6 2.05418 0.00021 0.00000 0.00081 0.00081 2.05500 R7 2.61890 0.00390 0.00000 -0.00444 -0.00449 2.61440 R8 2.05420 0.00021 0.00000 0.00080 0.00080 2.05499 R9 2.85924 0.00122 0.00000 0.00301 0.00300 2.86224 R10 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R11 4.23260 0.00084 0.00000 0.10977 0.10981 4.34241 R12 2.93369 0.00109 0.00000 0.01023 0.01022 2.94391 R13 2.07930 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R14 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R15 2.08258 -0.00188 0.00000 -0.00629 -0.00629 2.07630 R16 2.07928 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R17 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 R18 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07342 R19 2.70238 -0.00360 0.00000 -0.01185 -0.01181 2.69056 R20 2.70246 -0.00360 0.00000 -0.01195 -0.01191 2.69056 R21 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R22 2.03695 0.00164 0.00000 0.00463 0.00463 2.04158 R23 2.63633 -0.00147 0.00000 -0.01130 -0.01132 2.62502 R24 2.03701 0.00163 0.00000 0.00457 0.00457 2.04158 R25 2.63651 -0.00146 0.00000 -0.01149 -0.01151 2.62500 A1 2.10036 -0.00010 0.00000 0.00321 0.00326 2.10363 A2 2.08885 -0.00032 0.00000 -0.00965 -0.00975 2.07909 A3 1.70581 0.00112 0.00000 0.00217 0.00220 1.70801 A4 2.02029 -0.00020 0.00000 0.00410 0.00413 2.02442 A5 1.64975 0.00032 0.00000 -0.00931 -0.00939 1.64036 A6 1.71538 0.00007 0.00000 0.01326 0.01335 1.72873 A7 2.06498 -0.00011 0.00000 0.00323 0.00317 2.06815 A8 2.10235 -0.00008 0.00000 -0.00574 -0.00591 2.09644 A9 2.09470 0.00005 0.00000 -0.00334 -0.00353 2.09117 A10 2.06508 -0.00011 0.00000 0.00314 0.00308 2.06816 A11 2.09466 0.00005 0.00000 -0.00330 -0.00349 2.09117 A12 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09642 A13 2.10056 -0.00011 0.00000 0.00306 0.00312 2.10369 A14 2.08893 -0.00032 0.00000 -0.00975 -0.00986 2.07908 A15 1.70530 0.00112 0.00000 0.00258 0.00261 1.70790 A16 2.02034 -0.00020 0.00000 0.00403 0.00406 2.02439 A17 1.64931 0.00032 0.00000 -0.00900 -0.00908 1.64022 A18 1.71551 0.00007 0.00000 0.01332 0.01341 1.72892 A19 1.96837 -0.00044 0.00000 0.00027 0.00018 1.96855 A20 1.93068 -0.00058 0.00000 -0.00582 -0.00579 1.92489 A21 1.88200 0.00060 0.00000 0.00302 0.00304 1.88504 A22 1.93635 0.00055 0.00000 0.00174 0.00174 1.93809 A23 1.90284 0.00004 0.00000 0.00066 0.00070 1.90354 A24 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83822 A25 1.96836 -0.00044 0.00000 0.00029 0.00020 1.96856 A26 1.88193 0.00060 0.00000 0.00303 0.00306 1.88499 A27 1.93072 -0.00058 0.00000 -0.00582 -0.00579 1.92493 A28 1.90285 0.00005 0.00000 0.00064 0.00068 1.90353 A29 1.93633 0.00054 0.00000 0.00174 0.00175 1.93807 A30 1.83798 -0.00014 0.00000 0.00027 0.00026 1.83824 A31 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 A32 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A33 1.90451 0.00032 0.00000 0.00997 0.00992 1.91443 A34 1.91249 0.00062 0.00000 0.00439 0.00443 1.91691 A35 1.91240 0.00062 0.00000 0.00448 0.00452 1.91691 A36 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A37 1.87371 -0.00034 0.00000 -0.00502 -0.00495 1.86876 A38 1.53327 0.00095 0.00000 0.01059 0.01024 1.54351 A39 1.79552 0.00236 0.00000 0.01211 0.01210 1.80763 A40 2.26152 -0.00151 0.00000 -0.03811 -0.03807 2.22345 A41 1.90482 -0.00104 0.00000 0.00220 0.00207 1.90689 A42 1.98586 0.00117 0.00000 0.02798 0.02790 2.01376 A43 1.87411 -0.00033 0.00000 -0.00541 -0.00535 1.86877 A44 1.53398 0.00095 0.00000 0.00994 0.00957 1.54354 A45 1.79553 0.00236 0.00000 0.01197 0.01197 1.80750 A46 2.26118 -0.00151 0.00000 -0.03775 -0.03771 2.22347 A47 1.90469 -0.00104 0.00000 0.00235 0.00223 1.90692 A48 1.98569 0.00117 0.00000 0.02812 0.02807 2.01376 A49 1.86697 0.00056 0.00000 -0.00232 -0.00278 1.86419 A50 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86420 D1 0.60067 0.00134 0.00000 -0.01232 -0.01231 0.58836 D2 -2.76044 0.00062 0.00000 -0.04263 -0.04264 -2.80308 D3 -2.96082 -0.00040 0.00000 -0.01775 -0.01768 -2.97850 D4 -0.03874 -0.00112 0.00000 -0.04806 -0.04802 -0.08676 D5 -1.14272 0.00029 0.00000 -0.00341 -0.00333 -1.14605 D6 1.77936 -0.00043 0.00000 -0.03373 -0.03367 1.74569 D7 -0.57024 -0.00117 0.00000 0.01256 0.01254 -0.55770 D8 1.53160 -0.00098 0.00000 0.01559 0.01559 1.54719 D9 -2.75028 -0.00111 0.00000 0.01455 0.01455 -2.73573 D10 2.97550 0.00053 0.00000 0.02097 0.02096 2.99646 D11 -1.20585 0.00072 0.00000 0.02400 0.02400 -1.18184 D12 0.79546 0.00059 0.00000 0.02296 0.02297 0.81843 D13 1.20474 0.00032 0.00000 0.01005 0.01000 1.21473 D14 -2.97661 0.00051 0.00000 0.01308 0.01304 -2.96357 D15 -0.97530 0.00039 0.00000 0.01204 0.01201 -0.96329 D16 0.99548 -0.00027 0.00000 -0.00269 -0.00265 0.99283 D17 -3.00112 -0.00161 0.00000 -0.04053 -0.04053 -3.04165 D18 -1.01295 -0.00004 0.00000 -0.00859 -0.00841 -1.02136 D19 -1.12467 -0.00043 0.00000 -0.00442 -0.00443 -1.12911 D20 1.16192 -0.00176 0.00000 -0.04227 -0.04231 1.11961 D21 -3.13310 -0.00019 0.00000 -0.01032 -0.01019 3.13989 D22 3.11873 -0.00030 0.00000 -0.00888 -0.00886 3.10988 D23 -0.87786 -0.00164 0.00000 -0.04672 -0.04674 -0.92460 D24 1.11030 -0.00007 0.00000 -0.01477 -0.01462 1.09568 D25 -0.00019 0.00000 0.00000 0.00025 0.00025 0.00006 D26 2.92302 -0.00073 0.00000 -0.03038 -0.03044 2.89258 D27 -2.92326 0.00073 0.00000 0.03075 0.03081 -2.89245 D28 -0.00005 0.00000 0.00000 0.00012 0.00011 0.00006 D29 -0.60011 -0.00134 0.00000 0.01183 0.01182 -0.58829 D30 2.96045 0.00040 0.00000 0.01814 0.01807 2.97852 D31 1.14249 -0.00029 0.00000 0.00351 0.00343 1.14591 D32 2.76086 -0.00062 0.00000 0.04228 0.04229 2.80315 D33 0.03823 0.00112 0.00000 0.04859 0.04854 0.08677 D34 -1.77973 0.00043 0.00000 0.03396 0.03390 -1.74583 D35 0.56928 0.00117 0.00000 -0.01208 -0.01206 0.55722 D36 2.74933 0.00111 0.00000 -0.01410 -0.01410 2.73522 D37 -1.53259 0.00098 0.00000 -0.01512 -0.01511 -1.54770 D38 -2.97556 -0.00053 0.00000 -0.02133 -0.02132 -2.99688 D39 -0.79551 -0.00059 0.00000 -0.02335 -0.02337 -0.81888 D40 1.20575 -0.00072 0.00000 -0.02436 -0.02437 1.18138 D41 -1.20486 -0.00033 0.00000 -0.01021 -0.01015 -1.21501 D42 0.97518 -0.00039 0.00000 -0.01222 -0.01219 0.96299 D43 2.97645 -0.00052 0.00000 -0.01324 -0.01320 2.96325 D44 -0.99580 0.00028 0.00000 0.00277 0.00274 -0.99307 D45 3.00078 0.00161 0.00000 0.04066 0.04066 3.04144 D46 1.01262 0.00004 0.00000 0.00871 0.00854 1.02116 D47 1.12437 0.00043 0.00000 0.00450 0.00451 1.12888 D48 -1.16223 0.00176 0.00000 0.04239 0.04243 -1.11980 D49 3.13279 0.00019 0.00000 0.01044 0.01031 -3.14008 D50 -3.11905 0.00031 0.00000 0.00895 0.00893 -3.11012 D51 0.87753 0.00164 0.00000 0.04684 0.04685 0.92438 D52 -1.11063 0.00007 0.00000 0.01489 0.01473 -1.09590 D53 0.00054 0.00000 0.00000 -0.00023 -0.00023 0.00031 D54 -2.08927 -0.00051 0.00000 -0.00467 -0.00467 -2.09394 D55 2.17752 -0.00068 0.00000 -0.00636 -0.00638 2.17114 D56 -2.17641 0.00067 0.00000 0.00592 0.00594 -2.17047 D57 2.01697 0.00017 0.00000 0.00148 0.00150 2.01846 D58 0.00057 0.00000 0.00000 -0.00021 -0.00021 0.00036 D59 2.09043 0.00051 0.00000 0.00418 0.00419 2.09462 D60 0.00062 0.00000 0.00000 -0.00025 -0.00025 0.00037 D61 -2.01577 -0.00017 0.00000 -0.00194 -0.00196 -2.01773 D62 2.19287 0.00124 0.00000 -0.02884 -0.02881 2.16406 D63 -1.94130 -0.00148 0.00000 -0.06300 -0.06298 -2.00429 D64 0.13264 0.00015 0.00000 -0.05055 -0.05055 0.08209 D65 -2.19267 -0.00124 0.00000 0.02865 0.02862 -2.16405 D66 1.94157 0.00148 0.00000 0.06274 0.06273 2.00429 D67 -0.13243 -0.00015 0.00000 0.05035 0.05035 -0.08208 D68 0.00021 0.00000 0.00000 -0.00006 -0.00006 0.00015 D69 -1.78062 -0.00026 0.00000 0.00980 0.00975 -1.77087 D70 1.93468 0.00208 0.00000 0.01224 0.01220 1.94688 D71 1.77985 0.00026 0.00000 -0.00878 -0.00874 1.77111 D72 -0.00097 0.00000 0.00000 0.00108 0.00107 0.00009 D73 -2.56886 0.00234 0.00000 0.00351 0.00352 -2.56534 D74 -1.93413 -0.00208 0.00000 -0.01263 -0.01259 -1.94672 D75 2.56823 -0.00234 0.00000 -0.00277 -0.00279 2.56544 D76 0.00035 0.00000 0.00000 -0.00033 -0.00033 0.00001 D77 -1.90300 -0.00032 0.00000 -0.03266 -0.03264 -1.93564 D78 0.08284 0.00001 0.00000 -0.03165 -0.03154 0.05129 D79 2.75068 -0.00276 0.00000 -0.05718 -0.05746 2.69321 D80 1.90286 0.00032 0.00000 0.03275 0.03272 1.93557 D81 -0.08339 -0.00001 0.00000 0.03218 0.03208 -0.05131 D82 -2.75007 0.00275 0.00000 0.05652 0.05676 -2.69331 Item Value Threshold Converged? Maximum Force 0.003897 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217505 0.001800 NO RMS Displacement 0.035042 0.001200 NO Predicted change in Energy=-9.743282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791473 -1.665333 0.035797 2 6 0 -1.150863 -1.004578 1.196932 3 6 0 -1.150359 0.406537 1.196240 4 6 0 -0.790568 1.065917 0.034434 5 6 0 0.253930 0.478410 -0.891831 6 6 0 0.253572 -1.079438 -0.890865 7 1 0 -0.934081 -2.742961 -0.026486 8 1 0 -1.643693 -1.544696 2.001888 9 1 0 -1.642752 0.947800 2.000693 10 1 0 -0.932405 2.143590 -0.028863 11 1 0 0.125590 0.872190 -1.909034 12 1 0 1.238571 -1.438331 -0.561960 13 1 0 0.125421 -1.474408 -1.907627 14 1 0 1.239210 0.837268 -0.563742 15 6 0 -4.343211 -0.299042 -0.070986 16 6 0 -2.557978 0.391106 -1.269891 17 6 0 -2.558269 -0.990957 -1.269286 18 1 0 -5.386663 -0.298972 -0.418444 19 1 0 -2.195553 1.046786 -2.048293 20 1 0 -2.196054 -1.647487 -2.047065 21 1 0 -4.310426 -0.298577 1.025733 22 8 0 -3.670260 -1.448577 -0.573849 23 8 0 -3.669783 0.849777 -0.574834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383471 0.000000 3 C 2.401680 1.411115 0.000000 4 C 2.731250 2.401701 1.383483 0.000000 5 C 2.559100 2.921580 2.517386 1.514631 0.000000 6 C 1.514626 2.517327 2.921498 2.559093 1.557849 7 H 1.088806 2.136755 3.385435 3.812068 3.540822 8 H 2.146241 1.087458 2.167892 3.378462 4.008434 9 H 3.378454 2.167895 1.087456 2.146239 3.490619 10 H 3.812077 3.385449 2.136758 1.088808 2.219218 11 H 3.326018 3.846897 3.389337 2.157300 1.098288 12 H 2.128361 2.998539 3.493106 3.277858 2.179961 13 H 2.157323 3.389384 3.847019 3.326243 2.204961 14 H 3.278129 3.493540 2.998851 2.128402 1.098726 15 C 3.806967 3.506634 3.506852 3.807295 4.734123 16 C 3.009036 3.164352 2.839618 2.297906 2.838551 17 C 2.297736 2.839579 3.164493 3.009183 3.195305 18 H 4.815500 4.587954 4.588161 4.815818 5.713554 19 H 3.697358 3.978814 3.468335 2.512389 2.767746 20 H 2.512266 3.468325 3.978885 3.697377 3.443316 21 H 3.902695 3.242004 3.242266 3.903065 5.011397 22 O 2.950605 3.111296 3.595075 3.871087 4.383339 23 O 3.870828 3.594822 3.111377 2.950898 3.953975 6 7 8 9 10 6 C 0.000000 7 H 2.219229 0.000000 8 H 3.490573 2.460425 0.000000 9 H 4.008347 4.270057 2.492496 0.000000 10 H 3.540834 4.886552 4.270051 2.460407 0.000000 11 H 2.204973 4.211438 4.926157 4.291703 2.504168 12 H 1.098729 2.590214 3.859026 4.534626 4.222261 13 H 1.098284 2.504089 4.291738 4.926306 4.211729 14 H 2.179967 4.222544 4.535124 3.859307 2.590075 15 C 4.734093 4.194864 3.624342 3.624768 4.195452 16 C 3.195462 3.742388 3.909960 3.441550 2.693295 17 C 2.838570 2.692963 3.441461 3.910206 3.742655 18 H 5.713542 5.094329 4.628137 4.628556 5.094928 19 H 3.443644 4.476739 4.839866 4.087747 2.622331 20 H 2.767697 2.622094 4.087749 4.840042 4.476854 21 H 5.011304 4.299056 3.101154 3.101692 4.299695 22 O 3.953887 3.075989 3.278816 4.059763 4.549343 23 O 4.383430 4.548902 4.059315 3.278994 3.076569 11 12 13 14 15 11 H 0.000000 12 H 2.896868 0.000000 13 H 2.346599 1.746775 0.000000 14 H 1.746763 2.275600 2.896618 0.000000 15 C 4.971960 5.717983 4.972264 5.718167 0.000000 16 C 2.800264 4.273381 3.329787 3.887974 2.258481 17 C 3.329218 3.887987 2.800607 4.273295 2.258470 18 H 5.829100 6.724021 5.829441 6.724161 1.099781 19 H 2.331861 4.492015 3.429742 3.747717 3.214566 20 H 3.428973 3.747791 2.332091 4.491692 3.214573 21 H 5.446264 5.883126 5.446459 5.883455 1.097208 22 O 4.645122 4.908856 4.023286 5.415541 1.423786 23 O 4.023114 5.415491 4.645616 4.909022 1.423781 16 17 18 19 20 16 C 0.000000 17 C 1.382063 0.000000 18 H 3.033583 3.033576 0.000000 19 H 1.080360 2.211518 3.827617 0.000000 20 H 2.211527 1.080358 3.827647 2.694274 0.000000 21 H 2.969281 2.969268 1.801092 3.966400 3.966386 22 O 2.259664 1.389090 2.071661 3.252012 2.093613 23 O 1.389098 2.259652 2.071656 2.093621 3.252025 21 22 23 21 H 0.000000 22 O 2.071466 0.000000 23 O 2.071462 2.298354 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079579 1.365595 0.295688 2 6 0 -0.771804 0.705376 1.471858 3 6 0 -0.772024 -0.705739 1.471720 4 6 0 -1.079932 -1.365655 0.295399 5 6 0 -2.082524 -0.778724 -0.676418 6 6 0 -2.082489 0.779125 -0.676072 7 1 0 -0.934547 2.443227 0.239337 8 1 0 -0.315174 1.245912 2.297614 9 1 0 -0.315615 -1.246584 2.297394 10 1 0 -0.935240 -2.443325 0.238881 11 1 0 -1.909226 -1.172884 -1.686785 12 1 0 -3.081141 1.137955 -0.391223 13 1 0 -1.909541 1.173714 -1.686328 14 1 0 -3.081293 -1.137645 -0.392104 15 6 0 2.473650 -0.000038 0.346736 16 6 0 0.743343 -0.691016 -0.929713 17 6 0 0.743359 0.691048 -0.929658 18 1 0 3.531455 -0.000040 0.045792 19 1 0 0.415836 -1.347078 -1.723123 20 1 0 0.415800 1.347195 -1.722972 21 1 0 2.392367 -0.000071 1.440929 22 8 0 1.823405 1.149164 -0.185882 23 8 0 1.823384 -1.149190 -0.185951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282101 1.0116565 0.9431935 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1570151874 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000149 0.008541 -0.000059 Ang= 0.98 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=164757679. 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) = -500.490149342 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000538040 -0.000002340 -0.000941559 2 6 0.000390580 0.000463038 0.000599905 3 6 0.000393759 -0.000457299 0.000588431 4 6 -0.000537029 -0.000006676 -0.000930939 5 6 0.000498526 0.000109368 0.000202745 6 6 0.000505790 -0.000108431 0.000203598 7 1 0.000223715 -0.000047139 0.000263618 8 1 0.000032011 0.000000614 0.000052837 9 1 0.000031058 -0.000000500 0.000052979 10 1 0.000219292 0.000045985 0.000260713 11 1 -0.000090071 -0.000020149 0.000022640 12 1 0.000049843 -0.000022308 -0.000076557 13 1 -0.000091711 0.000019610 0.000022797 14 1 0.000050190 0.000022276 -0.000074350 15 6 -0.000491830 -0.000001950 0.000082308 16 6 0.000661943 0.001228486 0.000484381 17 6 0.000674637 -0.001224450 0.000495639 18 1 -0.000063475 -0.000000484 -0.000240664 19 1 -0.000239194 -0.000255033 -0.000523009 20 1 -0.000240868 0.000255787 -0.000527072 21 1 -0.000191553 -0.000000123 -0.000208165 22 8 -0.000630002 0.000157450 0.000095010 23 8 -0.000617570 -0.000155733 0.000094714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228486 RMS 0.000400676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851469 RMS 0.000235501 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 --- -0.03882 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05188 Eigenvalues --- 0.05192 0.05464 0.07199 0.07240 0.07503 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10655 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19025 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31515 0.31909 Eigenvalues --- 0.32086 0.32739 0.33968 0.35268 0.35276 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39116 Eigenvalues --- 0.41537 0.41740 0.43851 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D79 1 -0.56212 -0.56208 0.17469 -0.17452 -0.15439 D82 R21 D29 D1 D35 1 0.15426 0.12448 -0.11764 0.11758 0.11193 RFO step: Lambda0=7.364762311D-06 Lambda=-1.89385712D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396890 RMS(Int)= 0.00047538 Iteration 2 RMS(Cart)= 0.00056979 RMS(Int)= 0.00011901 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61438 0.00051 0.00000 -0.00030 -0.00033 2.61406 R2 2.86223 0.00019 0.00000 0.00067 0.00070 2.86293 R3 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R4 4.34209 0.00051 0.00000 0.02059 0.02058 4.36268 R5 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R6 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R7 2.61440 0.00050 0.00000 -0.00043 -0.00045 2.61395 R8 2.05499 0.00002 0.00000 0.00001 0.00001 2.05501 R9 2.86224 0.00018 0.00000 0.00060 0.00063 2.86287 R10 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R11 4.34241 0.00050 0.00000 0.02211 0.02211 4.36452 R12 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R13 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R14 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R15 2.07630 0.00003 0.00000 0.00012 0.00012 2.07641 R16 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07551 R17 2.07829 0.00014 0.00000 0.00206 0.00206 2.08034 R18 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R19 2.69056 0.00007 0.00000 -0.00008 -0.00009 2.69047 R20 2.69056 0.00008 0.00000 0.00004 0.00002 2.69058 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.04158 0.00014 0.00000 0.00086 0.00086 2.04245 R23 2.62502 0.00071 0.00000 0.00064 0.00065 2.62566 R24 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R25 2.62500 0.00072 0.00000 0.00086 0.00087 2.62587 A1 2.10363 -0.00013 0.00000 0.00016 0.00015 2.10378 A2 2.07909 -0.00001 0.00000 -0.00180 -0.00183 2.07726 A3 1.70801 0.00034 0.00000 -0.00011 -0.00008 1.70793 A4 2.02442 0.00000 0.00000 -0.00027 -0.00024 2.02418 A5 1.64036 -0.00002 0.00000 -0.00089 -0.00093 1.63943 A6 1.72873 -0.00001 0.00000 0.00577 0.00578 1.73451 A7 2.06815 -0.00001 0.00000 0.00061 0.00063 2.06878 A8 2.09644 0.00003 0.00000 0.00036 0.00035 2.09679 A9 2.09117 -0.00003 0.00000 -0.00045 -0.00046 2.09071 A10 2.06816 0.00000 0.00000 0.00070 0.00072 2.06889 A11 2.09117 -0.00003 0.00000 -0.00048 -0.00049 2.09068 A12 2.09642 0.00003 0.00000 0.00033 0.00032 2.09674 A13 2.10369 -0.00013 0.00000 0.00030 0.00030 2.10398 A14 2.07908 -0.00001 0.00000 -0.00173 -0.00176 2.07732 A15 1.70790 0.00034 0.00000 -0.00043 -0.00040 1.70750 A16 2.02439 0.00000 0.00000 -0.00021 -0.00017 2.02422 A17 1.64022 -0.00002 0.00000 -0.00113 -0.00118 1.63905 A18 1.72892 -0.00002 0.00000 0.00567 0.00568 1.73460 A19 1.96855 0.00000 0.00000 0.00044 0.00043 1.96898 A20 1.92489 -0.00007 0.00000 -0.00135 -0.00135 1.92354 A21 1.88504 0.00006 0.00000 0.00082 0.00083 1.88587 A22 1.93809 0.00002 0.00000 -0.00106 -0.00105 1.93704 A23 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90479 A24 1.83822 0.00000 0.00000 -0.00005 -0.00005 1.83817 A25 1.96856 0.00000 0.00000 0.00042 0.00041 1.96897 A26 1.88499 0.00007 0.00000 0.00082 0.00082 1.88581 A27 1.92493 -0.00007 0.00000 -0.00138 -0.00138 1.92355 A28 1.90353 -0.00002 0.00000 0.00130 0.00130 1.90482 A29 1.93807 0.00002 0.00000 -0.00107 -0.00106 1.93701 A30 1.83824 0.00000 0.00000 -0.00001 -0.00002 1.83822 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A33 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A34 1.91691 0.00009 0.00000 -0.00175 -0.00159 1.91533 A35 1.91691 0.00009 0.00000 -0.00185 -0.00169 1.91522 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86876 -0.00012 0.00000 -0.00138 -0.00137 1.86739 A38 1.54351 -0.00001 0.00000 0.00336 0.00333 1.54684 A39 1.80763 0.00078 0.00000 0.00145 0.00157 1.80920 A40 2.22345 -0.00006 0.00000 -0.00584 -0.00578 2.21767 A41 1.90689 -0.00029 0.00000 0.00037 0.00016 1.90705 A42 2.01376 0.00004 0.00000 0.00367 0.00377 2.01753 A43 1.86877 -0.00012 0.00000 -0.00093 -0.00092 1.86784 A44 1.54354 -0.00001 0.00000 0.00392 0.00389 1.54743 A45 1.80750 0.00078 0.00000 0.00157 0.00169 1.80919 A46 2.22347 -0.00006 0.00000 -0.00617 -0.00611 2.21736 A47 1.90692 -0.00029 0.00000 0.00022 0.00000 1.90692 A48 2.01376 0.00005 0.00000 0.00351 0.00361 2.01737 A49 1.86419 0.00037 0.00000 0.00225 0.00143 1.86562 A50 1.86420 0.00037 0.00000 0.00223 0.00140 1.86560 D1 0.58836 0.00023 0.00000 -0.00240 -0.00239 0.58597 D2 -2.80308 0.00020 0.00000 -0.00011 -0.00012 -2.80320 D3 -2.97850 -0.00011 0.00000 -0.00754 -0.00752 -2.98602 D4 -0.08676 -0.00014 0.00000 -0.00525 -0.00524 -0.09200 D5 -1.14605 0.00008 0.00000 -0.00132 -0.00128 -1.14733 D6 1.74569 0.00005 0.00000 0.00098 0.00100 1.74669 D7 -0.55770 -0.00022 0.00000 0.00225 0.00225 -0.55544 D8 1.54719 -0.00020 0.00000 0.00470 0.00469 1.55188 D9 -2.73573 -0.00020 0.00000 0.00441 0.00441 -2.73132 D10 2.99646 0.00012 0.00000 0.00760 0.00761 3.00407 D11 -1.18184 0.00014 0.00000 0.01005 0.01005 -1.17179 D12 0.81843 0.00014 0.00000 0.00976 0.00976 0.82819 D13 1.21473 0.00014 0.00000 0.00160 0.00161 1.21635 D14 -2.96357 0.00016 0.00000 0.00405 0.00405 -2.95951 D15 -0.96329 0.00016 0.00000 0.00376 0.00377 -0.95953 D16 0.99283 -0.00011 0.00000 -0.00030 -0.00034 0.99249 D17 -3.04165 -0.00020 0.00000 -0.00563 -0.00561 -3.04726 D18 -1.02136 -0.00009 0.00000 -0.00087 -0.00073 -1.02210 D19 -1.12911 -0.00003 0.00000 -0.00027 -0.00029 -1.12940 D20 1.11961 -0.00012 0.00000 -0.00559 -0.00557 1.11404 D21 3.13989 -0.00001 0.00000 -0.00084 -0.00069 3.13920 D22 3.10988 -0.00003 0.00000 -0.00072 -0.00077 3.10910 D23 -0.92460 -0.00012 0.00000 -0.00605 -0.00605 -0.93064 D24 1.09568 -0.00001 0.00000 -0.00129 -0.00117 1.09452 D25 0.00006 0.00000 0.00000 -0.00018 -0.00018 -0.00012 D26 2.89258 -0.00002 0.00000 0.00237 0.00235 2.89493 D27 -2.89245 0.00002 0.00000 -0.00259 -0.00257 -2.89503 D28 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00003 D29 -0.58829 -0.00023 0.00000 0.00284 0.00284 -0.58545 D30 2.97852 0.00011 0.00000 0.00723 0.00721 2.98573 D31 1.14591 -0.00008 0.00000 0.00130 0.00126 1.14718 D32 2.80315 -0.00020 0.00000 0.00040 0.00041 2.80356 D33 0.08677 0.00014 0.00000 0.00479 0.00478 0.09156 D34 -1.74583 -0.00005 0.00000 -0.00114 -0.00116 -1.74700 D35 0.55722 0.00022 0.00000 -0.00286 -0.00287 0.55435 D36 2.73522 0.00020 0.00000 -0.00496 -0.00496 2.73026 D37 -1.54770 0.00020 0.00000 -0.00528 -0.00528 -1.55298 D38 -2.99688 -0.00011 0.00000 -0.00748 -0.00749 -3.00437 D39 -0.81888 -0.00014 0.00000 -0.00958 -0.00959 -0.82846 D40 1.18138 -0.00013 0.00000 -0.00990 -0.00990 1.17148 D41 -1.21501 -0.00014 0.00000 -0.00172 -0.00173 -1.21674 D42 0.96299 -0.00016 0.00000 -0.00382 -0.00382 0.95916 D43 2.96325 -0.00016 0.00000 -0.00414 -0.00414 2.95911 D44 -0.99307 0.00011 0.00000 0.00006 0.00010 -0.99297 D45 3.04144 0.00020 0.00000 0.00534 0.00532 3.04676 D46 1.02116 0.00009 0.00000 0.00057 0.00043 1.02159 D47 1.12888 0.00003 0.00000 0.00007 0.00010 1.12898 D48 -1.11980 0.00012 0.00000 0.00535 0.00532 -1.11448 D49 -3.14008 0.00001 0.00000 0.00058 0.00043 -3.13965 D50 -3.11012 0.00003 0.00000 0.00052 0.00058 -3.10955 D51 0.92438 0.00012 0.00000 0.00580 0.00580 0.93018 D52 -1.09590 0.00001 0.00000 0.00103 0.00091 -1.09499 D53 0.00031 0.00000 0.00000 0.00034 0.00034 0.00065 D54 -2.09394 -0.00007 0.00000 -0.00186 -0.00185 -2.09579 D55 2.17114 -0.00007 0.00000 -0.00200 -0.00200 2.16915 D56 -2.17047 0.00007 0.00000 0.00260 0.00260 -2.16787 D57 2.01846 0.00000 0.00000 0.00041 0.00041 2.01888 D58 0.00036 0.00000 0.00000 0.00027 0.00027 0.00063 D59 2.09462 0.00007 0.00000 0.00252 0.00252 2.09714 D60 0.00037 0.00000 0.00000 0.00033 0.00033 0.00070 D61 -2.01773 0.00000 0.00000 0.00019 0.00019 -2.01754 D62 2.16406 -0.00022 0.00000 -0.06451 -0.06460 2.09946 D63 -2.00429 -0.00016 0.00000 -0.06475 -0.06465 -2.06894 D64 0.08209 -0.00009 0.00000 -0.06707 -0.06706 0.01503 D65 -2.16405 0.00022 0.00000 0.06475 0.06485 -2.09921 D66 2.00429 0.00016 0.00000 0.06507 0.06497 2.06926 D67 -0.08208 0.00009 0.00000 0.06732 0.06731 -0.01478 D68 0.00015 0.00000 0.00000 0.00013 0.00013 0.00028 D69 -1.77087 0.00013 0.00000 -0.00146 -0.00144 -1.77232 D70 1.94688 0.00071 0.00000 0.00159 0.00164 1.94852 D71 1.77111 -0.00014 0.00000 0.00075 0.00074 1.77186 D72 0.00009 0.00000 0.00000 -0.00083 -0.00083 -0.00074 D73 -2.56534 0.00058 0.00000 0.00221 0.00225 -2.56309 D74 -1.94672 -0.00071 0.00000 -0.00104 -0.00109 -1.94781 D75 2.56544 -0.00058 0.00000 -0.00263 -0.00266 2.56278 D76 0.00001 0.00000 0.00000 0.00042 0.00042 0.00043 D77 -1.93564 -0.00019 0.00000 -0.04161 -0.04159 -1.97723 D78 0.05129 -0.00006 0.00000 -0.04231 -0.04232 0.00898 D79 2.69321 -0.00058 0.00000 -0.04721 -0.04726 2.64596 D80 1.93557 0.00018 0.00000 0.04145 0.04143 1.97700 D81 -0.05131 0.00006 0.00000 0.04165 0.04165 -0.00965 D82 -2.69331 0.00058 0.00000 0.04769 0.04775 -2.64556 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178995 0.001800 NO RMS Displacement 0.023927 0.001200 NO Predicted change in Energy=-9.477063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778051 -1.666152 0.041701 2 6 0 -1.127848 -1.004682 1.205151 3 6 0 -1.127196 0.406808 1.204458 4 6 0 -0.776680 1.066918 0.040516 5 6 0 0.258069 0.478587 -0.896649 6 6 0 0.257646 -1.079639 -0.895605 7 1 0 -0.915586 -2.744857 -0.014374 8 1 0 -1.612437 -1.544316 2.015420 9 1 0 -1.611274 0.947663 2.014224 10 1 0 -0.913484 2.145655 -0.016679 11 1 0 0.116738 0.871261 -1.912589 12 1 0 1.246219 -1.439930 -0.578976 13 1 0 0.116745 -1.473567 -1.911115 14 1 0 1.247076 0.838739 -0.581192 15 6 0 -4.374259 -0.299235 -0.090181 16 6 0 -2.565113 0.391228 -1.255333 17 6 0 -2.565115 -0.991083 -1.254620 18 1 0 -5.396721 -0.299183 -0.498204 19 1 0 -2.208421 1.042225 -2.040914 20 1 0 -2.208914 -1.642632 -2.039994 21 1 0 -4.405147 -0.298793 1.006439 22 8 0 -3.672393 -1.449035 -0.551015 23 8 0 -3.671950 0.850046 -0.551810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383299 0.000000 3 C 2.402305 1.411490 0.000000 4 C 2.733071 2.402337 1.383245 0.000000 5 C 2.560069 2.922056 2.517689 1.514965 0.000000 6 C 1.514995 2.517616 2.921913 2.560051 1.558226 7 H 1.088882 2.135534 3.385753 3.814701 3.542099 8 H 2.146302 1.087460 2.167950 3.378947 4.008875 9 H 3.378925 2.167937 1.087464 2.146227 3.491083 10 H 3.814659 3.385770 2.135518 1.088879 2.219459 11 H 3.325413 3.845577 3.388078 2.156641 1.098318 12 H 2.129339 3.001457 3.496308 3.280272 2.181299 13 H 2.156673 3.388211 3.845776 3.325830 2.204545 14 H 3.280796 3.497069 3.002046 2.129361 1.098798 15 C 3.849489 3.565771 3.566231 3.850458 4.765905 16 C 3.018062 3.173054 2.849284 2.309604 2.847216 17 C 2.308629 2.848929 3.173134 3.018484 3.202880 18 H 4.846877 4.649992 4.650412 4.847807 5.721917 19 H 3.703856 3.986778 3.479259 2.526429 2.776797 20 H 2.526139 3.479460 3.987077 3.704251 3.448595 21 H 3.994523 3.358341 3.358876 3.995490 5.096238 22 O 2.962375 3.123503 3.606087 3.881376 4.391323 23 O 3.880485 3.605465 3.123573 2.963186 3.962568 6 7 8 9 10 6 C 0.000000 7 H 2.219458 0.000000 8 H 3.491018 2.459058 0.000000 9 H 4.008731 4.270117 2.491980 0.000000 10 H 3.542114 4.890513 4.270111 2.458997 0.000000 11 H 2.204569 4.212508 4.924868 4.290889 2.505975 12 H 1.098791 2.587472 3.861827 4.537681 4.223377 13 H 1.098314 2.505895 4.291009 4.925108 4.212959 14 H 2.181284 4.223808 4.538521 3.862411 2.587416 15 C 4.765740 4.236653 3.689369 3.690171 4.237906 16 C 3.203251 3.754456 3.918131 3.451004 2.709271 17 C 2.846878 2.708298 3.450627 3.918405 3.754931 18 H 5.721793 5.127961 4.710570 4.711320 5.129183 19 H 3.448989 4.485562 4.847601 4.099960 2.644229 20 H 2.776780 2.643999 4.100223 4.848039 4.485872 21 H 5.095992 4.382045 3.220031 3.221026 4.383355 22 O 3.962373 3.093076 3.292276 4.070973 4.562771 23 O 4.391310 4.561765 4.070041 3.292483 3.094204 11 12 13 14 15 11 H 0.000000 12 H 2.897561 0.000000 13 H 2.344829 1.746837 0.000000 14 H 1.746808 2.278671 2.897086 0.000000 15 C 4.986009 5.755856 4.986378 5.756343 0.000000 16 C 2.802631 4.282155 3.331647 3.897116 2.259940 17 C 3.330704 3.896694 2.802882 4.281887 2.259994 18 H 5.811081 6.740659 5.811523 6.741053 1.100869 19 H 2.334965 4.498099 3.428185 3.756681 3.208695 20 H 3.427032 3.756808 2.335354 4.497685 3.208613 21 H 5.507921 5.979437 5.508150 5.980148 1.097055 22 O 4.647061 4.918700 4.025921 5.425495 1.423735 23 O 4.025708 5.425229 4.647698 4.919127 1.423793 16 17 18 19 20 16 C 0.000000 17 C 1.382311 0.000000 18 H 3.011298 3.011459 0.000000 19 H 1.080816 2.209033 3.787424 0.000000 20 H 2.208881 1.080835 3.787358 2.684856 0.000000 21 H 2.996242 2.996227 1.801991 3.988770 3.988746 22 O 2.260243 1.389549 2.073224 3.251059 2.096737 23 O 1.389441 2.260262 2.073267 2.096731 3.250939 21 22 23 21 H 0.000000 22 O 2.070181 0.000000 23 O 2.070156 2.299081 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091428 1.366446 0.294110 2 6 0 -0.795147 0.705205 1.472453 3 6 0 -0.795657 -0.706285 1.471978 4 6 0 -1.092530 -1.366625 0.293341 5 6 0 -2.083388 -0.778543 -0.690263 6 6 0 -2.083135 0.779683 -0.689474 7 1 0 -0.951556 2.445153 0.244193 8 1 0 -0.348158 1.245019 2.303940 9 1 0 -0.349072 -1.246960 2.303128 10 1 0 -0.953170 -2.445359 0.242650 11 1 0 -1.895718 -1.171379 -1.698610 12 1 0 -3.085181 1.139944 -0.418443 13 1 0 -1.895975 1.173450 -1.697547 14 1 0 -3.085758 -1.138726 -0.420299 15 6 0 2.507155 -0.000184 0.327050 16 6 0 0.753235 -0.691003 -0.919490 17 6 0 0.753097 0.691309 -0.919020 18 1 0 3.547206 -0.000219 -0.033791 19 1 0 0.432890 -1.342164 -1.720446 20 1 0 0.433131 1.342692 -1.719974 21 1 0 2.487865 -0.000437 1.423936 22 8 0 1.827006 1.149476 -0.165597 23 8 0 1.826780 -1.149605 -0.166009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294215 1.0021264 0.9342760 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8475388229 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000115 0.002193 0.000044 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=164757679. 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) = -500.490276989 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000060174 -0.000020744 0.000100702 2 6 0.000114864 -0.000069801 -0.000107055 3 6 0.000112956 0.000063401 -0.000090533 4 6 0.000046732 0.000025683 0.000080209 5 6 -0.000063139 -0.000080044 -0.000035402 6 6 -0.000075220 0.000079497 -0.000036847 7 1 -0.000005184 0.000013502 -0.000036222 8 1 -0.000006242 -0.000015995 -0.000026738 9 1 -0.000004903 0.000015908 -0.000026597 10 1 0.000000038 -0.000012017 -0.000032800 11 1 0.000024488 -0.000015028 0.000009764 12 1 -0.000041308 0.000015372 0.000017046 13 1 0.000025101 0.000015332 0.000009575 14 1 -0.000042606 -0.000015479 0.000015920 15 6 -0.000012141 0.000004953 0.000306171 16 6 -0.000074503 -0.000197970 -0.000076997 17 6 -0.000111130 0.000197793 -0.000098740 18 1 0.000007737 0.000000503 -0.000181039 19 1 0.000044965 0.000071635 0.000101303 20 1 0.000051684 -0.000073280 0.000108338 21 1 -0.000162686 -0.000000229 -0.000376675 22 8 0.000065765 0.000157385 0.000188498 23 8 0.000044558 -0.000160377 0.000188117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376675 RMS 0.000099711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371547 RMS 0.000069727 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 --- -0.03891 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25510 0.25892 0.26095 0.28656 Eigenvalues --- 0.29781 0.29950 0.30414 0.31515 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35268 0.35276 Eigenvalues --- 0.35973 0.36064 0.37482 0.38794 0.39112 Eigenvalues --- 0.41535 0.41725 0.43842 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D79 1 0.56194 0.56178 -0.17446 0.17429 0.15277 D82 R21 D29 D1 D35 1 -0.15270 -0.12458 0.11760 -0.11757 -0.11188 RFO step: Lambda0=2.234153062D-07 Lambda=-1.57037356D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03957345 RMS(Int)= 0.00177037 Iteration 2 RMS(Cart)= 0.00213509 RMS(Int)= 0.00050197 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00050197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61406 -0.00016 0.00000 -0.00041 -0.00048 2.61357 R2 2.86293 -0.00005 0.00000 -0.00040 -0.00029 2.86264 R3 2.05769 -0.00001 0.00000 0.00006 0.00006 2.05775 R4 4.36268 0.00003 0.00000 0.00398 0.00394 4.36661 R5 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R6 2.05500 -0.00001 0.00000 -0.00031 -0.00031 2.05469 R7 2.61395 -0.00014 0.00000 0.00040 0.00032 2.61427 R8 2.05501 -0.00001 0.00000 -0.00037 -0.00037 2.05464 R9 2.86287 -0.00005 0.00000 0.00012 0.00024 2.86311 R10 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05779 R11 4.36452 0.00002 0.00000 -0.01002 -0.01006 4.35446 R12 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R13 2.07552 -0.00002 0.00000 0.00004 0.00004 2.07557 R14 2.07643 -0.00004 0.00000 -0.00024 -0.00024 2.07619 R15 2.07641 -0.00004 0.00000 -0.00011 -0.00011 2.07630 R16 2.07551 -0.00002 0.00000 0.00012 0.00012 2.07563 R17 2.08034 0.00006 0.00000 0.00403 0.00403 2.08437 R18 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R19 2.69047 -0.00011 0.00000 -0.00224 -0.00234 2.68813 R20 2.69058 -0.00012 0.00000 -0.00321 -0.00328 2.68730 R21 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R22 2.04245 -0.00002 0.00000 0.00070 0.00070 2.04315 R23 2.62566 0.00006 0.00000 0.00089 0.00095 2.62661 R24 2.04248 -0.00002 0.00000 0.00041 0.00041 2.04289 R25 2.62587 0.00004 0.00000 -0.00083 -0.00082 2.62505 A1 2.10378 -0.00002 0.00000 0.00153 0.00149 2.10527 A2 2.07726 0.00002 0.00000 0.00013 0.00003 2.07729 A3 1.70793 0.00006 0.00000 -0.00461 -0.00449 1.70344 A4 2.02418 0.00000 0.00000 -0.00071 -0.00056 2.02362 A5 1.63943 -0.00007 0.00000 0.00070 0.00053 1.63996 A6 1.73451 0.00000 0.00000 0.00180 0.00183 1.73635 A7 2.06878 0.00001 0.00000 0.00028 0.00036 2.06914 A8 2.09679 -0.00003 0.00000 0.00020 0.00016 2.09695 A9 2.09071 0.00002 0.00000 0.00036 0.00031 2.09102 A10 2.06889 0.00000 0.00000 -0.00060 -0.00052 2.06837 A11 2.09068 0.00002 0.00000 0.00058 0.00053 2.09121 A12 2.09674 -0.00003 0.00000 0.00059 0.00055 2.09729 A13 2.10398 -0.00002 0.00000 -0.00015 -0.00019 2.10379 A14 2.07732 0.00002 0.00000 -0.00031 -0.00042 2.07690 A15 1.70750 0.00006 0.00000 -0.00136 -0.00124 1.70626 A16 2.02422 0.00000 0.00000 -0.00112 -0.00098 2.02324 A17 1.63905 -0.00007 0.00000 0.00368 0.00351 1.64256 A18 1.73460 0.00000 0.00000 0.00160 0.00163 1.73623 A19 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96893 A20 1.92354 0.00002 0.00000 -0.00015 -0.00014 1.92340 A21 1.88587 -0.00002 0.00000 -0.00023 -0.00022 1.88565 A22 1.93704 -0.00001 0.00000 -0.00017 -0.00013 1.93691 A23 1.90479 0.00000 0.00000 0.00043 0.00041 1.90521 A24 1.83817 0.00001 0.00000 0.00015 0.00014 1.83831 A25 1.96897 0.00002 0.00000 0.00002 -0.00003 1.96895 A26 1.88581 -0.00003 0.00000 0.00030 0.00032 1.88613 A27 1.92355 0.00002 0.00000 -0.00026 -0.00025 1.92331 A28 1.90482 0.00000 0.00000 0.00019 0.00018 1.90500 A29 1.93701 -0.00001 0.00000 0.00006 0.00010 1.93711 A30 1.83822 0.00001 0.00000 -0.00032 -0.00033 1.83789 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 A32 1.91552 -0.00001 0.00000 0.00206 0.00270 1.91822 A33 1.91551 -0.00001 0.00000 0.00210 0.00274 1.91825 A34 1.91533 0.00006 0.00000 -0.00247 -0.00175 1.91358 A35 1.91522 0.00006 0.00000 -0.00153 -0.00082 1.91441 A36 1.87945 -0.00010 0.00000 0.00053 -0.00219 1.87726 A37 1.86739 0.00000 0.00000 0.00187 0.00188 1.86928 A38 1.54684 -0.00014 0.00000 0.00140 0.00129 1.54813 A39 1.80920 0.00018 0.00000 -0.00670 -0.00616 1.80304 A40 2.21767 0.00008 0.00000 -0.00041 -0.00017 2.21750 A41 1.90705 -0.00006 0.00000 -0.00130 -0.00218 1.90487 A42 2.01753 -0.00004 0.00000 0.00340 0.00387 2.02141 A43 1.86784 0.00000 0.00000 -0.00167 -0.00164 1.86620 A44 1.54743 -0.00014 0.00000 -0.00335 -0.00345 1.54398 A45 1.80919 0.00017 0.00000 -0.00701 -0.00648 1.80271 A46 2.21736 0.00009 0.00000 0.00211 0.00234 2.21970 A47 1.90692 -0.00005 0.00000 -0.00014 -0.00107 1.90586 A48 2.01737 -0.00004 0.00000 0.00475 0.00521 2.02258 A49 1.86562 0.00011 0.00000 0.00161 -0.00191 1.86371 A50 1.86560 0.00010 0.00000 0.00178 -0.00162 1.86398 D1 0.58597 0.00000 0.00000 -0.00317 -0.00316 0.58281 D2 -2.80320 -0.00002 0.00000 0.00072 0.00067 -2.80252 D3 -2.98602 0.00000 0.00000 -0.00083 -0.00077 -2.98679 D4 -0.09200 -0.00001 0.00000 0.00305 0.00306 -0.08894 D5 -1.14733 0.00004 0.00000 -0.00149 -0.00135 -1.14868 D6 1.74669 0.00003 0.00000 0.00239 0.00249 1.74917 D7 -0.55544 0.00000 0.00000 0.00520 0.00523 -0.55022 D8 1.55188 -0.00001 0.00000 0.00566 0.00565 1.55753 D9 -2.73132 -0.00001 0.00000 0.00531 0.00531 -2.72601 D10 3.00407 -0.00001 0.00000 0.00275 0.00279 3.00686 D11 -1.17179 -0.00002 0.00000 0.00322 0.00322 -1.16858 D12 0.82819 -0.00002 0.00000 0.00286 0.00287 0.83106 D13 1.21635 0.00003 0.00000 0.00049 0.00055 1.21690 D14 -2.95951 0.00002 0.00000 0.00095 0.00098 -2.95854 D15 -0.95953 0.00002 0.00000 0.00060 0.00063 -0.95890 D16 0.99249 -0.00003 0.00000 0.00326 0.00310 0.99559 D17 -3.04726 0.00001 0.00000 0.00391 0.00397 -3.04329 D18 -1.02210 -0.00005 0.00000 0.00730 0.00788 -1.01421 D19 -1.12940 -0.00001 0.00000 0.00231 0.00220 -1.12720 D20 1.11404 0.00003 0.00000 0.00296 0.00307 1.11711 D21 3.13920 -0.00003 0.00000 0.00635 0.00699 -3.13700 D22 3.10910 0.00000 0.00000 0.00259 0.00236 3.11146 D23 -0.93064 0.00004 0.00000 0.00324 0.00323 -0.92741 D24 1.09452 -0.00002 0.00000 0.00663 0.00715 1.10166 D25 -0.00012 0.00000 0.00000 0.00117 0.00118 0.00105 D26 2.89493 -0.00002 0.00000 0.00382 0.00377 2.89870 D27 -2.89503 0.00002 0.00000 -0.00267 -0.00262 -2.89765 D28 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D29 -0.58545 0.00000 0.00000 -0.00114 -0.00115 -0.58661 D30 2.98573 0.00000 0.00000 0.00330 0.00324 2.98896 D31 1.14718 -0.00004 0.00000 0.00233 0.00219 1.14937 D32 2.80356 0.00002 0.00000 -0.00379 -0.00375 2.79981 D33 0.09156 0.00001 0.00000 0.00065 0.00064 0.09219 D34 -1.74700 -0.00003 0.00000 -0.00032 -0.00041 -1.74740 D35 0.55435 0.00000 0.00000 0.00342 0.00339 0.55774 D36 2.73026 0.00001 0.00000 0.00308 0.00308 2.73334 D37 -1.55298 0.00001 0.00000 0.00304 0.00305 -1.54993 D38 -3.00437 0.00001 0.00000 -0.00071 -0.00075 -3.00512 D39 -0.82846 0.00002 0.00000 -0.00105 -0.00106 -0.82952 D40 1.17148 0.00002 0.00000 -0.00109 -0.00109 1.17039 D41 -1.21674 -0.00003 0.00000 0.00279 0.00272 -1.21402 D42 0.95916 -0.00002 0.00000 0.00245 0.00241 0.96158 D43 2.95911 -0.00001 0.00000 0.00241 0.00238 2.96149 D44 -0.99297 0.00003 0.00000 0.00025 0.00041 -0.99256 D45 3.04676 -0.00001 0.00000 -0.00022 -0.00029 3.04647 D46 1.02159 0.00005 0.00000 -0.00348 -0.00405 1.01753 D47 1.12898 0.00001 0.00000 0.00062 0.00073 1.12971 D48 -1.11448 -0.00003 0.00000 0.00015 0.00003 -1.11445 D49 -3.13965 0.00002 0.00000 -0.00311 -0.00374 3.13980 D50 -3.10955 0.00000 0.00000 0.00054 0.00077 -3.10878 D51 0.93018 -0.00004 0.00000 0.00007 0.00007 0.93025 D52 -1.09499 0.00001 0.00000 -0.00319 -0.00369 -1.09869 D53 0.00065 0.00000 0.00000 -0.00504 -0.00504 -0.00440 D54 -2.09579 0.00002 0.00000 -0.00557 -0.00555 -2.10134 D55 2.16915 0.00003 0.00000 -0.00533 -0.00531 2.16384 D56 -2.16787 -0.00003 0.00000 -0.00471 -0.00472 -2.17259 D57 2.01888 0.00000 0.00000 -0.00524 -0.00523 2.01364 D58 0.00063 0.00000 0.00000 -0.00499 -0.00499 -0.00436 D59 2.09714 -0.00002 0.00000 -0.00505 -0.00507 2.09208 D60 0.00070 0.00000 0.00000 -0.00558 -0.00558 -0.00487 D61 -2.01754 0.00000 0.00000 -0.00533 -0.00534 -2.02288 D62 2.09946 -0.00019 0.00000 -0.13535 -0.13573 1.96373 D63 -2.06894 -0.00016 0.00000 -0.13643 -0.13601 -2.20495 D64 0.01503 -0.00011 0.00000 -0.13936 -0.13927 -0.12424 D65 -2.09921 0.00019 0.00000 0.13322 0.13360 -1.96561 D66 2.06926 0.00016 0.00000 0.13368 0.13325 2.20252 D67 -0.01478 0.00010 0.00000 0.13721 0.13711 0.12234 D68 0.00028 0.00000 0.00000 -0.00205 -0.00205 -0.00177 D69 -1.77232 0.00015 0.00000 0.00283 0.00285 -1.76947 D70 1.94852 0.00018 0.00000 -0.01107 -0.01085 1.93767 D71 1.77186 -0.00014 0.00000 0.00117 0.00115 1.77301 D72 -0.00074 0.00000 0.00000 0.00606 0.00605 0.00532 D73 -2.56309 0.00003 0.00000 -0.00784 -0.00764 -2.57073 D74 -1.94781 -0.00018 0.00000 0.00538 0.00516 -1.94265 D75 2.56278 -0.00003 0.00000 0.01026 0.01006 2.57284 D76 0.00043 0.00000 0.00000 -0.00363 -0.00364 -0.00321 D77 -1.97723 -0.00013 0.00000 -0.08186 -0.08170 -2.05893 D78 0.00898 -0.00006 0.00000 -0.08356 -0.08346 -0.07449 D79 2.64596 -0.00005 0.00000 -0.08107 -0.08117 2.56479 D80 1.97700 0.00013 0.00000 0.08391 0.08373 2.06073 D81 -0.00965 0.00007 0.00000 0.08930 0.08919 0.07953 D82 -2.64556 0.00005 0.00000 0.07791 0.07798 -2.56758 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301708 0.001800 NO RMS Displacement 0.039458 0.001200 NO Predicted change in Energy=-9.051477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760526 -1.666863 0.045196 2 6 0 -1.097554 -1.005395 1.212106 3 6 0 -1.099012 0.405902 1.211189 4 6 0 -0.764347 1.065781 0.042261 5 6 0 0.260265 0.478663 -0.906930 6 6 0 0.259961 -1.079248 -0.907729 7 1 0 -0.896522 -2.745918 -0.008500 8 1 0 -1.568578 -1.545815 2.029598 9 1 0 -1.571092 0.946580 2.027864 10 1 0 -0.900628 2.144773 -0.012391 11 1 0 0.107501 0.872408 -1.920825 12 1 0 1.253518 -1.439998 -0.607875 13 1 0 0.102630 -1.472109 -1.921306 14 1 0 1.252367 0.838912 -0.601907 15 6 0 -4.410943 -0.297067 -0.115992 16 6 0 -2.567817 0.390913 -1.223347 17 6 0 -2.570423 -0.991386 -1.222632 18 1 0 -5.383266 -0.297517 -0.636761 19 1 0 -2.223921 1.041333 -2.015596 20 1 0 -2.225403 -1.645735 -2.010957 21 1 0 -4.564803 -0.295570 0.968866 22 8 0 -3.660233 -1.445728 -0.490834 23 8 0 -3.659273 0.849107 -0.494838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383042 0.000000 3 C 2.402179 1.411298 0.000000 4 C 2.732648 2.401943 1.383414 0.000000 5 C 2.559656 2.921714 2.517808 1.515092 0.000000 6 C 1.514843 2.518333 2.922720 2.559851 1.557912 7 H 1.088916 2.135349 3.385648 3.814327 3.541646 8 H 2.146031 1.087295 2.167829 3.378864 4.008288 9 H 3.379063 2.167926 1.087267 2.146547 3.490821 10 H 3.814644 3.385517 2.135457 1.088936 2.218963 11 H 3.326651 3.846239 3.388630 2.156669 1.098342 12 H 2.129400 3.004788 3.500105 3.282283 2.181111 13 H 2.156409 3.387703 3.844918 3.323873 2.204386 14 H 3.278626 3.494888 3.000633 2.129215 1.098674 15 C 3.902290 3.639247 3.636546 3.896160 4.800784 16 C 3.018268 3.169034 2.843339 2.304282 2.847081 17 C 2.310711 2.845608 3.168745 3.015593 3.205231 18 H 4.869282 4.720882 4.718533 4.863545 5.703060 19 H 3.704418 3.984451 3.475821 2.523040 2.777934 20 H 2.524694 3.474221 3.982486 3.701717 3.451158 21 H 4.148028 3.547511 3.544361 4.141901 5.234437 22 O 2.957115 3.108250 3.589606 3.870145 4.387109 23 O 3.876142 3.593778 3.108359 2.952290 3.958513 6 7 8 9 10 6 C 0.000000 7 H 2.218975 0.000000 8 H 3.491293 2.458811 0.000000 9 H 4.009294 4.270406 2.492396 0.000000 10 H 3.541597 4.890694 4.270399 2.459233 0.000000 11 H 2.204217 4.213945 4.925737 4.291308 2.505465 12 H 1.098730 2.585991 3.864154 4.541068 4.224397 13 H 1.098377 2.505937 4.290456 4.924159 4.210975 14 H 2.181223 4.221476 4.535358 3.859950 2.586153 15 C 4.801666 4.284808 3.773853 3.769287 4.277338 16 C 3.202705 3.756166 3.915487 3.445663 2.705911 17 C 2.849203 2.711908 3.447910 3.914089 3.753450 18 H 5.703555 5.149782 4.818668 4.814631 5.142826 19 H 3.448754 4.487058 4.846277 4.096917 2.642255 20 H 2.777599 2.643134 4.094812 4.843583 4.485225 21 H 5.235849 4.518378 3.415499 3.409797 4.510467 22 O 3.959297 3.092125 3.276830 4.053577 4.553682 23 O 4.387417 4.559991 4.059487 3.276282 3.085713 11 12 13 14 15 11 H 0.000000 12 H 2.895585 0.000000 13 H 2.344522 1.746618 0.000000 14 H 1.746821 2.278918 2.898884 0.000000 15 C 5.004141 5.799514 5.001222 5.796520 0.000000 16 C 2.806357 4.281780 3.330058 3.896241 2.257579 17 C 3.336537 3.898937 2.804364 4.283575 2.257043 18 H 5.758999 6.734464 5.755413 6.732333 1.103002 19 H 2.339454 4.497918 3.426240 3.758200 3.191061 20 H 3.433892 3.756842 2.336220 4.500420 3.191611 21 H 5.616486 6.135853 5.614470 6.131382 1.095715 22 O 4.649134 4.915148 4.025678 5.419000 1.422496 23 O 4.027724 5.421097 4.644865 4.912817 1.422057 16 17 18 19 20 16 C 0.000000 17 C 1.382301 0.000000 18 H 2.957156 2.955805 0.000000 19 H 1.081189 2.209253 3.697994 0.000000 20 H 2.210319 1.081050 3.698406 2.687072 0.000000 21 H 3.043848 3.043743 1.802199 4.021697 4.021826 22 O 2.259026 1.389115 2.075699 3.251671 2.099884 23 O 1.389943 2.258913 2.075341 2.099973 3.252512 21 22 23 21 H 0.000000 22 O 2.066842 0.000000 23 O 2.067051 2.294839 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103237 1.366849 0.287898 2 6 0 -0.812274 0.708919 1.469115 3 6 0 -0.809190 -0.702372 1.472096 4 6 0 -1.096222 -1.365785 0.292550 5 6 0 -2.082821 -0.782472 -0.698343 6 6 0 -2.084242 0.775431 -0.703367 7 1 0 -0.966424 2.445924 0.236732 8 1 0 -0.374840 1.252103 2.303269 9 1 0 -0.369449 -1.240282 2.308416 10 1 0 -0.956653 -2.444750 0.246311 11 1 0 -1.889295 -1.178737 -1.704264 12 1 0 -3.089374 1.135753 -0.444359 13 1 0 -1.887052 1.165775 -1.710928 14 1 0 -3.085893 -1.143129 -0.432151 15 6 0 2.552246 0.001136 0.276149 16 6 0 0.755530 -0.692076 -0.901956 17 6 0 0.756548 0.690221 -0.904898 18 1 0 3.544565 0.001394 -0.205427 19 1 0 0.444240 -1.345036 -1.705518 20 1 0 0.442507 1.342035 -1.708133 21 1 0 2.662716 0.002728 1.366280 22 8 0 1.815790 1.147863 -0.131457 23 8 0 1.817576 -1.146974 -0.129254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399993 0.9974971 0.9283967 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5648766393 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001215 0.000518 -0.000467 Ang= 0.16 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=164757679. 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) = -500.490424344 A.U. after 12 cycles NFock= 12 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 -0.000040533 -0.000074134 0.000074010 2 6 0.000118062 -0.000167765 -0.000075606 3 6 0.000097732 0.000206309 -0.000198239 4 6 0.000079248 0.000026856 0.000209840 5 6 -0.000257825 -0.000065405 -0.000071013 6 6 -0.000156298 0.000079790 -0.000063010 7 1 -0.000012081 0.000007049 0.000002458 8 1 -0.000126723 0.000003193 -0.000060186 9 1 -0.000142314 -0.000005571 -0.000063879 10 1 -0.000060148 -0.000018285 -0.000027830 11 1 -0.000006688 -0.000021385 0.000003875 12 1 -0.000011474 -0.000024447 0.000031242 13 1 -0.000009717 0.000022023 0.000007491 14 1 -0.000000132 0.000023183 0.000035631 15 6 -0.000053143 -0.000061239 0.000168130 16 6 -0.000044181 0.000047149 -0.000670785 17 6 0.000291948 -0.000040206 -0.000514142 18 1 0.000223034 -0.000011303 -0.000314834 19 1 0.000219455 -0.000009784 0.000107311 20 1 0.000170613 0.000024339 0.000056969 21 1 0.000089396 0.000009210 -0.000217906 22 8 -0.000305584 -0.000445770 0.000786438 23 8 -0.000062647 0.000496193 0.000794035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794035 RMS 0.000218549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511404 RMS 0.000108026 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 --- -0.03891 -0.00010 0.00024 0.00191 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09505 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12667 0.14567 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28655 Eigenvalues --- 0.29607 0.29901 0.30413 0.31513 0.31907 Eigenvalues --- 0.32030 0.32719 0.33947 0.35268 0.35275 Eigenvalues --- 0.35973 0.36064 0.37398 0.38793 0.39099 Eigenvalues --- 0.41533 0.41664 0.43840 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.56177 -0.56173 0.17477 -0.17477 -0.15251 D82 R21 D1 D29 D7 1 0.15220 0.12434 0.11766 -0.11761 -0.11195 RFO step: Lambda0=5.024079951D-09 Lambda=-4.70590467D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05982907 RMS(Int)= 0.03451647 Iteration 2 RMS(Cart)= 0.04691319 RMS(Int)= 0.00487603 Iteration 3 RMS(Cart)= 0.00304836 RMS(Int)= 0.00406290 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00406290 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00406290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61357 -0.00011 0.00000 0.00200 0.00153 2.61510 R2 2.86264 -0.00008 0.00000 0.00132 0.00226 2.86490 R3 2.05775 -0.00001 0.00000 0.00034 0.00034 2.05809 R4 4.36661 -0.00028 0.00000 -0.07371 -0.07404 4.29257 R5 2.66697 0.00019 0.00000 -0.00040 -0.00136 2.66561 R6 2.05469 0.00001 0.00000 -0.00110 -0.00110 2.05359 R7 2.61427 -0.00020 0.00000 -0.00443 -0.00488 2.60940 R8 2.05464 0.00001 0.00000 -0.00062 -0.00062 2.05401 R9 2.86311 -0.00012 0.00000 -0.00293 -0.00203 2.86107 R10 2.05779 -0.00001 0.00000 -0.00006 -0.00006 2.05773 R11 4.35446 -0.00028 0.00000 0.03226 0.03176 4.38623 R12 2.94403 0.00002 0.00000 -0.00048 0.00189 2.94591 R13 2.07557 -0.00001 0.00000 0.00040 0.00040 2.07597 R14 2.07619 0.00002 0.00000 0.00063 0.00063 2.07682 R15 2.07630 0.00001 0.00000 -0.00038 -0.00038 2.07592 R16 2.07563 -0.00001 0.00000 -0.00003 -0.00003 2.07560 R17 2.08437 -0.00005 0.00000 0.00966 0.00966 2.09403 R18 2.07060 -0.00023 0.00000 -0.00734 -0.00734 2.06326 R19 2.68813 0.00003 0.00000 -0.00913 -0.00938 2.67875 R20 2.68730 0.00011 0.00000 -0.00108 -0.00225 2.68505 R21 2.61217 0.00021 0.00000 0.00176 0.00123 2.61340 R22 2.04315 -0.00001 0.00000 0.00015 0.00015 2.04330 R23 2.62661 0.00037 0.00000 0.00015 -0.00013 2.62649 R24 2.04289 0.00000 0.00000 0.00250 0.00250 2.04539 R25 2.62505 0.00051 0.00000 0.01434 0.01518 2.64023 A1 2.10527 -0.00002 0.00000 -0.00253 -0.00304 2.10224 A2 2.07729 0.00001 0.00000 -0.00267 -0.00340 2.07389 A3 1.70344 -0.00004 0.00000 0.00042 0.00129 1.70472 A4 2.02362 0.00004 0.00000 -0.00225 -0.00116 2.02246 A5 1.63996 -0.00005 0.00000 0.01646 0.01520 1.65516 A6 1.73635 0.00001 0.00000 0.00132 0.00159 1.73794 A7 2.06914 0.00000 0.00000 -0.00343 -0.00281 2.06634 A8 2.09695 -0.00003 0.00000 0.00123 0.00092 2.09787 A9 2.09102 0.00002 0.00000 0.00035 -0.00007 2.09095 A10 2.06837 0.00003 0.00000 0.00324 0.00392 2.07228 A11 2.09121 0.00000 0.00000 -0.00141 -0.00185 2.08936 A12 2.09729 -0.00004 0.00000 -0.00137 -0.00168 2.09561 A13 2.10379 0.00000 0.00000 0.00906 0.00847 2.11226 A14 2.07690 0.00001 0.00000 0.00107 0.00016 2.07706 A15 1.70626 -0.00003 0.00000 -0.02370 -0.02282 1.68345 A16 2.02324 0.00003 0.00000 0.00169 0.00279 2.02603 A17 1.64256 -0.00005 0.00000 -0.00391 -0.00519 1.63737 A18 1.73623 -0.00002 0.00000 0.00027 0.00061 1.73685 A19 1.96893 0.00005 0.00000 0.00001 -0.00043 1.96851 A20 1.92340 0.00000 0.00000 -0.00115 -0.00103 1.92237 A21 1.88565 -0.00005 0.00000 0.00234 0.00248 1.88813 A22 1.93691 -0.00001 0.00000 0.00062 0.00091 1.93782 A23 1.90521 -0.00001 0.00000 -0.00022 -0.00026 1.90494 A24 1.83831 0.00002 0.00000 -0.00164 -0.00170 1.83660 A25 1.96895 0.00002 0.00000 -0.00028 -0.00064 1.96830 A26 1.88613 -0.00003 0.00000 -0.00087 -0.00077 1.88536 A27 1.92331 0.00000 0.00000 -0.00113 -0.00101 1.92230 A28 1.90500 0.00000 0.00000 0.00184 0.00178 1.90678 A29 1.93711 0.00000 0.00000 -0.00101 -0.00073 1.93637 A30 1.83789 0.00001 0.00000 0.00162 0.00157 1.83946 A31 1.92163 0.00023 0.00000 0.00800 0.00768 1.92930 A32 1.91822 -0.00018 0.00000 0.00579 0.01046 1.92867 A33 1.91825 -0.00017 0.00000 0.00566 0.01040 1.92864 A34 1.91358 -0.00014 0.00000 -0.00214 0.00418 1.91776 A35 1.91441 -0.00014 0.00000 -0.01000 -0.00364 1.91076 A36 1.87726 0.00041 0.00000 -0.00775 -0.03024 1.84702 A37 1.86928 0.00000 0.00000 -0.01265 -0.01226 1.85702 A38 1.54813 -0.00003 0.00000 -0.02001 -0.02025 1.52788 A39 1.80304 -0.00021 0.00000 -0.03392 -0.02948 1.77356 A40 2.21750 0.00000 0.00000 0.01376 0.01473 2.23222 A41 1.90487 0.00007 0.00000 -0.00065 -0.00875 1.89612 A42 2.02141 0.00005 0.00000 0.02411 0.02730 2.04870 A43 1.86620 0.00002 0.00000 0.01469 0.01478 1.88098 A44 1.54398 -0.00001 0.00000 0.01600 0.01549 1.55946 A45 1.80271 -0.00017 0.00000 -0.02829 -0.02334 1.77937 A46 2.21970 -0.00002 0.00000 -0.00585 -0.00455 2.21514 A47 1.90586 0.00004 0.00000 -0.01021 -0.01709 1.88877 A48 2.02258 0.00006 0.00000 0.01347 0.01723 2.03981 A49 1.86371 -0.00028 0.00000 -0.01791 -0.04389 1.81982 A50 1.86398 -0.00026 0.00000 -0.02047 -0.04871 1.81527 D1 0.58281 -0.00008 0.00000 0.01073 0.01077 0.59357 D2 -2.80252 -0.00013 0.00000 0.00229 0.00193 -2.80059 D3 -2.98679 0.00001 0.00000 -0.00947 -0.00901 -2.99580 D4 -0.08894 -0.00004 0.00000 -0.01791 -0.01784 -0.10678 D5 -1.14868 0.00000 0.00000 -0.00844 -0.00733 -1.15601 D6 1.74917 -0.00004 0.00000 -0.01688 -0.01616 1.73301 D7 -0.55022 0.00008 0.00000 -0.02253 -0.02230 -0.57252 D8 1.55753 0.00007 0.00000 -0.02099 -0.02100 1.53653 D9 -2.72601 0.00007 0.00000 -0.02013 -0.02009 -2.74611 D10 3.00686 -0.00001 0.00000 -0.00282 -0.00257 3.00428 D11 -1.16858 -0.00002 0.00000 -0.00128 -0.00128 -1.16986 D12 0.83106 -0.00002 0.00000 -0.00043 -0.00037 0.83069 D13 1.21690 0.00000 0.00000 -0.01236 -0.01200 1.20490 D14 -2.95854 -0.00001 0.00000 -0.01082 -0.01070 -2.96924 D15 -0.95890 -0.00001 0.00000 -0.00996 -0.00979 -0.96869 D16 0.99559 -0.00001 0.00000 -0.00580 -0.00714 0.98845 D17 -3.04329 -0.00003 0.00000 -0.00309 -0.00272 -3.04601 D18 -1.01421 0.00002 0.00000 0.01235 0.01661 -0.99760 D19 -1.12720 0.00002 0.00000 -0.00656 -0.00736 -1.13456 D20 1.11711 0.00000 0.00000 -0.00386 -0.00294 1.11417 D21 -3.13700 0.00005 0.00000 0.01159 0.01638 -3.12061 D22 3.11146 0.00000 0.00000 -0.00814 -0.00992 3.10154 D23 -0.92741 -0.00002 0.00000 -0.00543 -0.00550 -0.93291 D24 1.10166 0.00002 0.00000 0.01001 0.01382 1.11549 D25 0.00105 -0.00001 0.00000 -0.01116 -0.01115 -0.01010 D26 2.89870 -0.00006 0.00000 -0.00924 -0.00963 2.88907 D27 -2.89765 0.00004 0.00000 -0.00288 -0.00250 -2.90015 D28 -0.00001 0.00000 0.00000 -0.00096 -0.00097 -0.00098 D29 -0.58661 0.00010 0.00000 0.02169 0.02172 -0.56489 D30 2.98896 -0.00002 0.00000 -0.00939 -0.00987 2.97910 D31 1.14937 0.00002 0.00000 0.00449 0.00323 1.15260 D32 2.79981 0.00014 0.00000 0.01977 0.02021 2.82002 D33 0.09219 0.00002 0.00000 -0.01131 -0.01138 0.08082 D34 -1.74740 0.00006 0.00000 0.00257 0.00172 -1.74568 D35 0.55774 -0.00009 0.00000 -0.03281 -0.03310 0.52464 D36 2.73334 -0.00007 0.00000 -0.03288 -0.03300 2.70034 D37 -1.54993 -0.00007 0.00000 -0.03414 -0.03420 -1.58413 D38 -3.00512 0.00002 0.00000 -0.00287 -0.00307 -3.00819 D39 -0.82952 0.00004 0.00000 -0.00293 -0.00297 -0.83249 D40 1.17039 0.00004 0.00000 -0.00419 -0.00417 1.16623 D41 -1.21402 -0.00001 0.00000 -0.00426 -0.00455 -1.21857 D42 0.96158 0.00000 0.00000 -0.00433 -0.00446 0.95712 D43 2.96149 0.00000 0.00000 -0.00559 -0.00565 2.95584 D44 -0.99256 0.00000 0.00000 -0.01587 -0.01457 -1.00713 D45 3.04647 0.00001 0.00000 -0.02032 -0.02050 3.02597 D46 1.01753 -0.00001 0.00000 -0.03704 -0.04164 0.97589 D47 1.12971 -0.00001 0.00000 -0.01138 -0.01053 1.11918 D48 -1.11445 0.00000 0.00000 -0.01584 -0.01646 -1.13091 D49 3.13980 -0.00003 0.00000 -0.03255 -0.03760 3.10220 D50 -3.10878 0.00001 0.00000 -0.01047 -0.00872 -3.11750 D51 0.93025 0.00002 0.00000 -0.01493 -0.01465 0.91560 D52 -1.09869 -0.00001 0.00000 -0.03165 -0.03579 -1.13448 D53 -0.00440 0.00001 0.00000 0.03141 0.03138 0.02698 D54 -2.10134 0.00004 0.00000 0.03142 0.03154 -2.06980 D55 2.16384 0.00002 0.00000 0.02894 0.02901 2.19284 D56 -2.17259 -0.00002 0.00000 0.03245 0.03236 -2.14024 D57 2.01364 0.00001 0.00000 0.03246 0.03252 2.04617 D58 -0.00436 0.00000 0.00000 0.02998 0.02998 0.02562 D59 2.09208 -0.00003 0.00000 0.03422 0.03406 2.12613 D60 -0.00487 0.00000 0.00000 0.03423 0.03422 0.02935 D61 -2.02288 -0.00001 0.00000 0.03174 0.03168 -1.99119 D62 1.96373 -0.00020 0.00000 -0.37244 -0.37538 1.58835 D63 -2.20495 -0.00012 0.00000 -0.36020 -0.35627 -2.56121 D64 -0.12424 -0.00013 0.00000 -0.37795 -0.37569 -0.49993 D65 -1.96561 0.00023 0.00000 0.38905 0.39188 -1.57372 D66 2.20252 0.00015 0.00000 0.38191 0.37800 2.58052 D67 0.12234 0.00016 0.00000 0.39464 0.39224 0.51458 D68 -0.00177 0.00000 0.00000 0.01261 0.01262 0.01085 D69 -1.76947 0.00000 0.00000 -0.01833 -0.01838 -1.78785 D70 1.93767 -0.00017 0.00000 -0.01755 -0.01504 1.92264 D71 1.77301 -0.00004 0.00000 -0.01826 -0.01810 1.75491 D72 0.00532 -0.00003 0.00000 -0.04920 -0.04910 -0.04379 D73 -2.57073 -0.00021 0.00000 -0.04842 -0.04576 -2.61649 D74 -1.94265 0.00021 0.00000 0.05835 0.05612 -1.88653 D75 2.57284 0.00021 0.00000 0.02741 0.02512 2.59796 D76 -0.00321 0.00004 0.00000 0.02819 0.02847 0.02526 D77 -2.05893 -0.00003 0.00000 -0.23196 -0.22800 -2.28693 D78 -0.07449 -0.00010 0.00000 -0.26297 -0.25883 -0.33331 D79 2.56479 0.00009 0.00000 -0.19860 -0.19651 2.36828 D80 2.06073 -0.00001 0.00000 0.21745 0.21415 2.27488 D81 0.07953 0.00004 0.00000 0.21860 0.21508 0.29461 D82 -2.56758 -0.00008 0.00000 0.22518 0.22448 -2.34310 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.699415 0.001800 NO RMS Displacement 0.103363 0.001200 NO Predicted change in Energy=-5.195747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748989 -1.660072 0.045440 2 6 0 -1.037752 -0.999519 1.226682 3 6 0 -1.026467 0.411014 1.226455 4 6 0 -0.716870 1.072176 0.054399 5 6 0 0.255026 0.478398 -0.943142 6 6 0 0.252720 -1.080483 -0.933864 7 1 0 -0.888989 -2.739152 -0.000519 8 1 0 -1.490409 -1.535888 2.056351 9 1 0 -1.471807 0.953453 2.056434 10 1 0 -0.854541 2.151197 0.004633 11 1 0 0.048574 0.866930 -1.949742 12 1 0 1.251146 -1.442474 -0.653014 13 1 0 0.070833 -1.478869 -1.941140 14 1 0 1.263349 0.838820 -0.695760 15 6 0 -4.466536 -0.310960 -0.184431 16 6 0 -2.591691 0.391068 -1.132445 17 6 0 -2.574354 -0.991772 -1.129830 18 1 0 -5.237069 -0.305923 -0.980780 19 1 0 -2.275982 1.057745 -1.923021 20 1 0 -2.272928 -1.639738 -1.942732 21 1 0 -4.934918 -0.313742 0.801826 22 8 0 -3.620358 -1.440192 -0.319383 23 8 0 -3.620085 0.824007 -0.303755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383852 0.000000 3 C 2.400247 1.410578 0.000000 4 C 2.732452 2.401902 1.380834 0.000000 5 C 2.560937 2.926372 2.520697 1.514015 0.000000 6 C 1.516042 2.517903 2.920250 2.559436 1.558911 7 H 1.089094 2.134122 3.383476 3.815608 3.542589 8 H 2.146832 1.086711 2.166656 3.377599 4.012587 9 H 3.375955 2.165870 1.086938 2.142935 3.493578 10 H 3.812949 3.384373 2.133225 1.088906 2.219836 11 H 3.317016 3.841016 3.384051 2.155136 1.098555 12 H 2.129725 2.994749 3.486451 3.270625 2.183158 13 H 2.156720 3.390255 3.848295 3.333239 2.204727 14 H 3.292923 3.517149 3.020130 2.130366 1.099006 15 C 3.961451 3.771195 3.787601 4.003761 4.846842 16 C 2.998356 3.148641 2.831030 2.321090 2.854341 17 C 2.271529 2.813246 3.148943 3.018697 3.194002 18 H 4.798927 4.794604 4.807812 4.837660 5.547944 19 H 3.686880 3.960579 3.449457 2.518180 2.775214 20 H 2.505121 3.461319 3.975298 3.710031 3.446191 21 H 4.461695 3.979786 3.997696 4.502371 5.532442 22 O 2.902792 3.042099 3.541871 3.857714 4.369058 23 O 3.812582 3.512255 3.039566 2.935732 3.942683 6 7 8 9 10 6 C 0.000000 7 H 2.219418 0.000000 8 H 3.491029 2.457695 0.000000 9 H 4.006592 4.266857 2.489411 0.000000 10 H 3.542678 4.890473 4.267139 2.454689 0.000000 11 H 2.205924 4.205035 4.918413 4.285848 2.506899 12 H 1.098530 2.585982 3.855582 4.527257 4.216740 13 H 1.098361 2.505111 4.291930 4.927121 4.221342 14 H 2.182152 4.232942 4.560322 3.881854 2.588116 15 C 4.839958 4.327677 3.921592 3.948242 4.375439 16 C 3.208671 3.738814 3.885151 3.426276 2.721890 17 C 2.835246 2.677524 3.409215 3.892530 3.758060 18 H 5.544360 5.078121 4.977393 4.998789 5.120061 19 H 3.456123 4.476181 4.814506 4.061236 2.632865 20 H 2.776595 2.626060 4.076247 4.833194 4.491685 21 H 5.523776 4.784967 3.864210 3.895249 4.833313 22 O 3.937983 3.041274 3.192171 3.998790 4.544536 23 O 4.361507 4.499661 3.959133 3.194112 3.082981 11 12 13 14 15 11 H 0.000000 12 H 2.908784 0.000000 13 H 2.345920 1.747493 0.000000 14 H 1.746121 2.281727 2.888727 0.000000 15 C 4.988984 5.847374 5.003773 5.866432 0.000000 16 C 2.804535 4.284755 3.352563 3.905445 2.215088 17 C 3.317647 3.881358 2.809359 4.274043 2.222079 18 H 5.500227 6.595158 5.520137 6.606595 1.108115 19 H 2.332528 4.506068 3.455760 3.752461 3.113611 20 H 3.416548 3.757843 2.349275 4.494824 3.109532 21 H 5.813803 6.454299 5.825712 6.479944 1.091830 22 O 4.630545 4.882916 4.031933 5.402421 1.417531 23 O 4.021216 5.384033 4.648348 4.899165 1.420868 16 17 18 19 20 16 C 0.000000 17 C 1.382951 0.000000 18 H 2.739858 2.753662 0.000000 19 H 1.081269 2.217814 3.393441 0.000000 20 H 2.209603 1.082371 3.389770 2.697557 0.000000 21 H 3.119114 3.124624 1.808049 4.046691 4.046857 22 O 2.252275 1.397150 2.082730 3.258634 2.119115 23 O 1.389877 2.252334 2.085603 2.117373 3.251326 21 22 23 21 H 0.000000 22 O 2.062539 0.000000 23 O 2.060478 2.264254 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085316 1.362329 0.295625 2 6 0 -0.826022 0.682762 1.472911 3 6 0 -0.846546 -0.727509 1.451806 4 6 0 -1.135529 -1.369478 0.263923 5 6 0 -2.082124 -0.754650 -0.745130 6 6 0 -2.069795 0.803881 -0.712997 7 1 0 -0.937301 2.440975 0.268427 8 1 0 -0.387567 1.203933 2.319716 9 1 0 -0.422485 -1.284962 2.282981 10 1 0 -1.003909 -2.448584 0.201292 11 1 0 -1.856908 -1.129963 -1.752722 12 1 0 -3.071562 1.168608 -0.448033 13 1 0 -1.863966 1.215562 -1.710268 14 1 0 -3.097810 -1.111689 -0.524403 15 6 0 2.627348 -0.008796 0.124616 16 6 0 0.768481 -0.684128 -0.872960 17 6 0 0.760159 0.698615 -0.850478 18 1 0 3.414557 -0.007582 -0.655268 19 1 0 0.465257 -1.337097 -1.679700 20 1 0 0.480305 1.360346 -1.659998 21 1 0 3.074703 -0.023520 1.120482 22 8 0 1.791646 1.128055 -0.011642 23 8 0 1.776198 -1.136078 -0.029156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9705836 0.9967396 0.9245678 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6883922766 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008416 0.000996 0.003353 Ang= -1.04 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=164757679. 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) = -500.489824295 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405085 -0.000046562 0.000237452 2 6 0.000117107 -0.000260327 -0.000153518 3 6 0.000353710 -0.000036451 0.000947570 4 6 -0.000554484 0.000438799 -0.000823554 5 6 0.000237152 -0.000535977 -0.000002598 6 6 -0.000629694 0.000409061 -0.000022028 7 1 -0.000081801 0.000062787 -0.000202446 8 1 -0.000209154 0.000021544 -0.000055935 9 1 -0.000072710 0.000000300 -0.000022356 10 1 0.000328890 0.000029896 0.000020423 11 1 -0.000058960 -0.000133395 0.000115816 12 1 -0.000059048 0.000030279 0.000113824 13 1 -0.000001204 0.000123950 0.000072547 14 1 -0.000156110 -0.000006994 0.000071503 15 6 0.001605842 0.000601067 0.003506009 16 6 0.004711313 0.001644825 -0.000055061 17 6 0.000891929 -0.001754503 -0.001052158 18 1 0.002341555 0.000215717 0.000335918 19 1 -0.000213113 -0.000048398 -0.000245750 20 1 0.000145141 -0.000118846 0.000134666 21 1 0.000733368 -0.000292729 0.000723289 22 8 -0.003456089 -0.002234295 -0.001720678 23 8 -0.006378726 0.001890253 -0.001922935 ------------------------------------------------------------------- Cartesian Forces: Max 0.006378726 RMS 0.001338824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003338645 RMS 0.000606346 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 --- -0.03889 0.00023 0.00184 0.00300 0.00416 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02368 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05187 Eigenvalues --- 0.05189 0.05472 0.07197 0.07202 0.07502 Eigenvalues --- 0.07548 0.07930 0.08523 0.09185 0.09355 Eigenvalues --- 0.09511 0.09995 0.10655 0.10955 0.11802 Eigenvalues --- 0.11869 0.12540 0.14556 0.18542 0.18958 Eigenvalues --- 0.22653 0.25168 0.25515 0.25887 0.28300 Eigenvalues --- 0.28655 0.29879 0.30407 0.31509 0.31770 Eigenvalues --- 0.31910 0.32732 0.33951 0.35262 0.35271 Eigenvalues --- 0.35972 0.36063 0.36901 0.38790 0.39040 Eigenvalues --- 0.41427 0.41519 0.43836 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D82 1 0.56331 0.56045 -0.17539 0.17431 -0.15651 D79 R21 D29 D1 D7 1 0.15444 -0.12351 0.11776 -0.11772 0.11204 RFO step: Lambda0=1.212209095D-05 Lambda=-1.92062751D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05538573 RMS(Int)= 0.00370668 Iteration 2 RMS(Cart)= 0.00443144 RMS(Int)= 0.00123608 Iteration 3 RMS(Cart)= 0.00000835 RMS(Int)= 0.00123606 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61510 0.00011 0.00000 -0.00170 -0.00188 2.61323 R2 2.86490 -0.00034 0.00000 -0.00297 -0.00266 2.86224 R3 2.05809 -0.00004 0.00000 -0.00039 -0.00039 2.05770 R4 4.29257 -0.00027 0.00000 0.04829 0.04821 4.34078 R5 2.66561 0.00053 0.00000 0.00274 0.00240 2.66800 R6 2.05359 0.00003 0.00000 0.00065 0.00065 2.05424 R7 2.60940 0.00086 0.00000 0.00340 0.00326 2.61265 R8 2.05401 0.00001 0.00000 0.00028 0.00028 2.05429 R9 2.86107 -0.00004 0.00000 0.00050 0.00077 2.86184 R10 2.05773 -0.00001 0.00000 -0.00001 -0.00001 2.05772 R11 4.38623 -0.00022 0.00000 -0.02172 -0.02188 4.36435 R12 2.94591 -0.00025 0.00000 -0.00354 -0.00280 2.94311 R13 2.07597 -0.00014 0.00000 -0.00037 -0.00037 2.07560 R14 2.07682 -0.00013 0.00000 -0.00052 -0.00052 2.07630 R15 2.07592 -0.00003 0.00000 0.00037 0.00037 2.07629 R16 2.07560 -0.00011 0.00000 -0.00031 -0.00031 2.07529 R17 2.09403 -0.00187 0.00000 -0.00774 -0.00774 2.08630 R18 2.06326 0.00034 0.00000 0.00361 0.00361 2.06687 R19 2.67875 0.00006 0.00000 0.00642 0.00643 2.68518 R20 2.68505 -0.00083 0.00000 -0.00052 -0.00087 2.68418 R21 2.61340 0.00220 0.00000 0.00160 0.00142 2.61482 R22 2.04330 0.00009 0.00000 -0.00001 -0.00001 2.04329 R23 2.62649 0.00334 0.00000 0.00804 0.00788 2.63436 R24 2.04539 0.00001 0.00000 -0.00160 -0.00160 2.04378 R25 2.64023 0.00169 0.00000 -0.00544 -0.00514 2.63509 A1 2.10224 -0.00020 0.00000 0.00165 0.00149 2.10372 A2 2.07389 0.00012 0.00000 0.00365 0.00339 2.07728 A3 1.70472 0.00023 0.00000 -0.00358 -0.00328 1.70144 A4 2.02246 0.00012 0.00000 0.00079 0.00110 2.02357 A5 1.65516 -0.00013 0.00000 -0.00743 -0.00782 1.64735 A6 1.73794 -0.00019 0.00000 -0.00312 -0.00304 1.73490 A7 2.06634 0.00015 0.00000 0.00195 0.00215 2.06848 A8 2.09787 -0.00007 0.00000 -0.00073 -0.00082 2.09705 A9 2.09095 -0.00007 0.00000 -0.00077 -0.00090 2.09005 A10 2.07228 -0.00013 0.00000 -0.00271 -0.00249 2.06979 A11 2.08936 0.00008 0.00000 0.00086 0.00071 2.09007 A12 2.09561 0.00004 0.00000 0.00058 0.00048 2.09608 A13 2.11226 -0.00033 0.00000 -0.00390 -0.00405 2.10822 A14 2.07706 0.00014 0.00000 0.00123 0.00092 2.07798 A15 1.68345 0.00017 0.00000 0.01186 0.01213 1.69558 A16 2.02603 0.00015 0.00000 -0.00301 -0.00266 2.02338 A17 1.63737 -0.00013 0.00000 0.00178 0.00137 1.63874 A18 1.73685 0.00006 0.00000 0.00048 0.00058 1.73742 A19 1.96851 0.00017 0.00000 0.00107 0.00095 1.96946 A20 1.92237 -0.00004 0.00000 -0.00035 -0.00031 1.92206 A21 1.88813 -0.00011 0.00000 -0.00141 -0.00137 1.88676 A22 1.93782 -0.00007 0.00000 -0.00104 -0.00095 1.93688 A23 1.90494 -0.00004 0.00000 0.00064 0.00062 1.90557 A24 1.83660 0.00008 0.00000 0.00108 0.00106 1.83766 A25 1.96830 0.00037 0.00000 0.00143 0.00135 1.96965 A26 1.88536 -0.00019 0.00000 -0.00107 -0.00104 1.88432 A27 1.92230 -0.00005 0.00000 0.00134 0.00136 1.92366 A28 1.90678 -0.00013 0.00000 -0.00123 -0.00127 1.90551 A29 1.93637 -0.00013 0.00000 -0.00011 -0.00003 1.93634 A30 1.83946 0.00011 0.00000 -0.00055 -0.00056 1.83890 A31 1.92930 0.00124 0.00000 0.00330 0.00313 1.93244 A32 1.92867 -0.00161 0.00000 -0.01560 -0.01396 1.91471 A33 1.92864 -0.00182 0.00000 -0.01676 -0.01509 1.91355 A34 1.91776 -0.00027 0.00000 -0.00516 -0.00357 1.91419 A35 1.91076 0.00004 0.00000 0.00295 0.00460 1.91536 A36 1.84702 0.00244 0.00000 0.03235 0.02561 1.87263 A37 1.85702 -0.00004 0.00000 0.00863 0.00879 1.86580 A38 1.52788 0.00038 0.00000 0.01394 0.01385 1.54173 A39 1.77356 0.00053 0.00000 0.01451 0.01571 1.78927 A40 2.23222 -0.00026 0.00000 -0.00926 -0.00900 2.22322 A41 1.89612 -0.00032 0.00000 0.00758 0.00504 1.90116 A42 2.04870 0.00019 0.00000 -0.01729 -0.01627 2.03243 A43 1.88098 -0.00021 0.00000 -0.01039 -0.01039 1.87060 A44 1.55946 0.00025 0.00000 -0.00928 -0.00949 1.54997 A45 1.77937 0.00001 0.00000 0.00359 0.00518 1.78456 A46 2.21514 -0.00018 0.00000 0.00368 0.00410 2.21924 A47 1.88877 0.00015 0.00000 0.01460 0.01248 1.90124 A48 2.03981 -0.00001 0.00000 -0.00963 -0.00859 2.03123 A49 1.81982 -0.00048 0.00000 0.03517 0.02730 1.84712 A50 1.81527 -0.00059 0.00000 0.04108 0.03220 1.84747 D1 0.59357 -0.00019 0.00000 -0.00942 -0.00941 0.58416 D2 -2.80059 -0.00015 0.00000 -0.00752 -0.00763 -2.80822 D3 -2.99580 -0.00008 0.00000 0.00599 0.00614 -2.98966 D4 -0.10678 -0.00004 0.00000 0.00789 0.00792 -0.09886 D5 -1.15601 -0.00012 0.00000 0.00120 0.00153 -1.15448 D6 1.73301 -0.00009 0.00000 0.00310 0.00332 1.73633 D7 -0.57252 0.00007 0.00000 0.00927 0.00933 -0.56318 D8 1.53653 0.00000 0.00000 0.00789 0.00788 1.54441 D9 -2.74611 0.00000 0.00000 0.00735 0.00734 -2.73876 D10 3.00428 -0.00004 0.00000 -0.00641 -0.00632 2.99796 D11 -1.16986 -0.00010 0.00000 -0.00779 -0.00778 -1.17764 D12 0.83069 -0.00011 0.00000 -0.00833 -0.00831 0.82238 D13 1.20490 0.00021 0.00000 0.00080 0.00094 1.20584 D14 -2.96924 0.00015 0.00000 -0.00058 -0.00052 -2.96976 D15 -0.96869 0.00015 0.00000 -0.00112 -0.00105 -0.96974 D16 0.98845 0.00000 0.00000 0.00361 0.00320 0.99165 D17 -3.04601 -0.00014 0.00000 0.00131 0.00148 -3.04453 D18 -0.99760 -0.00009 0.00000 -0.01038 -0.00907 -1.00668 D19 -1.13456 0.00019 0.00000 0.00413 0.00387 -1.13070 D20 1.11417 0.00005 0.00000 0.00183 0.00214 1.11631 D21 -3.12061 0.00011 0.00000 -0.00986 -0.00841 -3.12902 D22 3.10154 0.00014 0.00000 0.00562 0.00506 3.10660 D23 -0.93291 0.00000 0.00000 0.00332 0.00334 -0.92958 D24 1.11549 0.00005 0.00000 -0.00837 -0.00721 1.10828 D25 -0.01010 0.00010 0.00000 0.01020 0.01020 0.00010 D26 2.88907 0.00005 0.00000 0.00446 0.00434 2.89341 D27 -2.90015 0.00007 0.00000 0.00830 0.00841 -2.89173 D28 -0.00098 0.00001 0.00000 0.00256 0.00256 0.00157 D29 -0.56489 0.00003 0.00000 -0.01047 -0.01048 -0.57537 D30 2.97910 0.00012 0.00000 0.00628 0.00614 2.98523 D31 1.15260 -0.00009 0.00000 -0.00175 -0.00214 1.15045 D32 2.82002 0.00008 0.00000 -0.00476 -0.00463 2.81539 D33 0.08082 0.00017 0.00000 0.01200 0.01199 0.09280 D34 -1.74568 -0.00004 0.00000 0.00397 0.00370 -1.74198 D35 0.52464 0.00000 0.00000 0.01107 0.01098 0.53562 D36 2.70034 0.00001 0.00000 0.01023 0.01020 2.71054 D37 -1.58413 0.00002 0.00000 0.01055 0.01054 -1.57359 D38 -3.00819 -0.00009 0.00000 -0.00428 -0.00434 -3.01253 D39 -0.83249 -0.00008 0.00000 -0.00512 -0.00512 -0.83762 D40 1.16623 -0.00007 0.00000 -0.00480 -0.00479 1.16144 D41 -1.21857 -0.00006 0.00000 -0.00336 -0.00346 -1.22203 D42 0.95712 -0.00005 0.00000 -0.00419 -0.00424 0.95288 D43 2.95584 -0.00004 0.00000 -0.00387 -0.00390 2.95194 D44 -1.00713 0.00011 0.00000 0.00570 0.00611 -1.00101 D45 3.02597 0.00026 0.00000 0.00914 0.00904 3.03501 D46 0.97589 -0.00005 0.00000 0.02305 0.02156 0.99745 D47 1.11918 -0.00023 0.00000 0.00381 0.00410 1.12328 D48 -1.13091 -0.00007 0.00000 0.00724 0.00702 -1.12388 D49 3.10220 -0.00038 0.00000 0.02116 0.01955 3.12174 D50 -3.11750 -0.00010 0.00000 0.00119 0.00177 -3.11573 D51 0.91560 0.00006 0.00000 0.00463 0.00470 0.92029 D52 -1.13448 -0.00025 0.00000 0.01855 0.01722 -1.11726 D53 0.02698 -0.00005 0.00000 -0.00982 -0.00982 0.01716 D54 -2.06980 0.00004 0.00000 -0.00854 -0.00850 -2.07830 D55 2.19284 0.00007 0.00000 -0.00707 -0.00704 2.18580 D56 -2.14024 -0.00007 0.00000 -0.00937 -0.00939 -2.14963 D57 2.04617 0.00002 0.00000 -0.00809 -0.00808 2.03809 D58 0.02562 0.00004 0.00000 -0.00662 -0.00662 0.01900 D59 2.12613 -0.00011 0.00000 -0.01046 -0.01051 2.11562 D60 0.02935 -0.00002 0.00000 -0.00919 -0.00919 0.02016 D61 -1.99119 0.00001 0.00000 -0.00772 -0.00773 -1.99892 D62 1.58835 -0.00025 0.00000 0.18821 0.18716 1.77550 D63 -2.56121 0.00006 0.00000 0.17855 0.17961 -2.38161 D64 -0.49993 0.00135 0.00000 0.19753 0.19782 -0.30211 D65 -1.57372 -0.00025 0.00000 -0.20196 -0.20096 -1.77468 D66 2.58052 -0.00065 0.00000 -0.19713 -0.19810 2.38243 D67 0.51458 -0.00171 0.00000 -0.21051 -0.21090 0.30368 D68 0.01085 0.00002 0.00000 -0.00522 -0.00522 0.00563 D69 -1.78785 -0.00006 0.00000 0.01422 0.01429 -1.77356 D70 1.92264 0.00000 0.00000 0.00076 0.00153 1.92416 D71 1.75491 0.00037 0.00000 0.01669 0.01669 1.77160 D72 -0.04379 0.00029 0.00000 0.03613 0.03620 -0.00758 D73 -2.61649 0.00035 0.00000 0.02267 0.02344 -2.59304 D74 -1.88653 -0.00043 0.00000 -0.02888 -0.02948 -1.91601 D75 2.59796 -0.00051 0.00000 -0.00944 -0.00997 2.58799 D76 0.02526 -0.00045 0.00000 -0.02290 -0.02273 0.00253 D77 -2.28693 0.00166 0.00000 0.12337 0.12436 -2.16257 D78 -0.33331 0.00174 0.00000 0.14217 0.14325 -0.19007 D79 2.36828 0.00090 0.00000 0.10371 0.10427 2.47254 D80 2.27488 -0.00130 0.00000 -0.11243 -0.11317 2.16171 D81 0.29461 -0.00112 0.00000 -0.10789 -0.10862 0.18599 D82 -2.34310 -0.00100 0.00000 -0.12372 -0.12359 -2.46670 Item Value Threshold Converged? Maximum Force 0.003339 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.358247 0.001800 NO RMS Displacement 0.055402 0.001200 NO Predicted change in Energy=-1.270665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752757 -1.664971 0.044907 2 6 0 -1.071283 -1.003849 1.216982 3 6 0 -1.064678 0.407981 1.217638 4 6 0 -0.740384 1.068631 0.047238 5 6 0 0.257840 0.477022 -0.925913 6 6 0 0.260288 -1.080382 -0.917438 7 1 0 -0.892855 -2.743512 -0.008029 8 1 0 -1.540804 -1.541473 2.036862 9 1 0 -1.527867 0.949238 2.038766 10 1 0 -0.874445 2.147961 -0.005433 11 1 0 0.074840 0.864403 -1.937268 12 1 0 1.255716 -1.438131 -0.620221 13 1 0 0.097725 -1.478700 -1.927857 14 1 0 1.257865 0.841076 -0.652748 15 6 0 -4.439057 -0.303357 -0.140076 16 6 0 -2.575896 0.394236 -1.181558 17 6 0 -2.572292 -0.989459 -1.183661 18 1 0 -5.320967 -0.302227 -0.804227 19 1 0 -2.247842 1.052751 -1.973938 20 1 0 -2.245791 -1.640578 -1.983118 21 1 0 -4.745342 -0.307264 0.909897 22 8 0 -3.638188 -1.445859 -0.409063 23 8 0 -3.641922 0.842485 -0.403082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382860 0.000000 3 C 2.402025 1.411846 0.000000 4 C 2.733631 2.402700 1.382556 0.000000 5 C 2.559674 2.924303 2.519649 1.514423 0.000000 6 C 1.514632 2.516880 2.920498 2.559336 1.557429 7 H 1.088890 2.135162 3.385808 3.815591 3.540967 8 H 2.145730 1.087057 2.167532 3.378153 4.010920 9 H 3.377922 2.167567 1.087085 2.144893 3.493001 10 H 3.815205 3.386288 2.135327 1.088898 2.218421 11 H 3.318382 3.840997 3.385300 2.155125 1.098359 12 H 2.127866 2.996472 3.488565 3.273191 2.181058 13 H 2.156342 3.388521 3.847712 3.330514 2.203266 14 H 3.287795 3.510637 3.013324 2.129499 1.098729 15 C 3.934084 3.697864 3.706187 3.949382 4.825699 16 C 3.011376 3.157767 2.835509 2.309514 2.846449 17 C 2.297042 2.831311 3.161009 3.017736 3.197913 18 H 4.842173 4.757875 4.765326 4.856540 5.634282 19 H 3.700949 3.974401 3.464356 2.521475 2.776376 20 H 2.518458 3.467785 3.979505 3.705187 3.445298 21 H 4.304917 3.752098 3.762122 4.321684 5.386755 22 O 2.929131 3.070569 3.564524 3.863694 4.375344 23 O 3.851662 3.555523 3.075339 2.944970 3.951589 6 7 8 9 10 6 C 0.000000 7 H 2.218730 0.000000 8 H 3.490619 2.458926 0.000000 9 H 4.006993 4.269545 2.490745 0.000000 10 H 3.541408 4.891508 4.269300 2.458179 0.000000 11 H 2.203777 4.204217 4.918562 4.287740 2.506123 12 H 1.098727 2.587500 3.858924 4.529689 4.216113 13 H 1.098195 2.503345 4.290421 4.926615 4.218235 14 H 2.181106 4.229720 4.554458 3.875081 2.583353 15 C 4.826168 4.306662 3.830386 3.845956 4.328227 16 C 3.207522 3.749034 3.895717 3.431746 2.711781 17 C 2.846515 2.698022 3.426435 3.902999 3.756901 18 H 5.636377 5.118787 4.888471 4.902691 5.139363 19 H 3.457913 4.484685 4.828707 4.078097 2.638317 20 H 2.780274 2.635882 4.082532 4.837160 4.488302 21 H 5.384532 4.649682 3.614192 3.633908 4.674377 22 O 3.948434 3.062937 3.223462 4.022662 4.551564 23 O 4.380550 4.535726 4.006405 3.231601 3.085663 11 12 13 14 15 11 H 0.000000 12 H 2.903574 0.000000 13 H 2.343234 1.747141 0.000000 14 H 1.746449 2.279440 2.890189 0.000000 15 C 4.996882 5.826551 5.015973 5.833308 0.000000 16 C 2.796169 4.284148 3.348597 3.895772 2.245593 17 C 3.318438 3.895179 2.814636 4.278181 2.246022 18 H 5.635561 6.676594 5.657637 6.679156 1.104021 19 H 2.330594 4.506879 3.451384 3.752377 3.162832 20 H 3.415019 3.762848 2.349750 4.494897 3.161547 21 H 5.719554 6.295460 5.734143 6.308648 1.093741 22 O 4.632418 4.898464 4.032971 5.409324 1.420934 23 O 4.021010 5.406960 4.658089 4.906144 1.420406 16 17 18 19 20 16 C 0.000000 17 C 1.383701 0.000000 18 H 2.857071 2.858579 0.000000 19 H 1.081263 2.213690 3.556444 0.000000 20 H 2.211772 1.081522 3.554951 2.693345 0.000000 21 H 3.093990 3.093625 1.808201 4.050142 4.049076 22 O 2.260787 1.394431 2.072630 3.259593 2.110530 23 O 1.394045 2.260405 2.071347 2.110749 3.257499 21 22 23 21 H 0.000000 22 O 2.064423 0.000000 23 O 2.064794 2.288355 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097172 1.365824 0.290005 2 6 0 -0.813668 0.700692 1.468787 3 6 0 -0.822333 -0.711122 1.464945 4 6 0 -1.113564 -1.367750 0.283638 5 6 0 -2.082340 -0.771685 -0.716190 6 6 0 -2.082777 0.785689 -0.703038 7 1 0 -0.954039 2.444304 0.244438 8 1 0 -0.367302 1.235126 2.303550 9 1 0 -0.383894 -1.255556 2.297481 10 1 0 -0.979597 -2.447121 0.231577 11 1 0 -1.870698 -1.156302 -1.723002 12 1 0 -3.085874 1.144070 -0.433669 13 1 0 -1.890454 1.186794 -1.707108 14 1 0 -3.090380 -1.135023 -0.473198 15 6 0 2.590963 -0.000885 0.207649 16 6 0 0.757727 -0.692481 -0.889450 17 6 0 0.756188 0.691218 -0.887435 18 1 0 3.491729 -0.001371 -0.430696 19 1 0 0.451796 -1.348105 -1.693000 20 1 0 0.453911 1.345239 -1.694018 21 1 0 2.866728 -0.000606 1.266055 22 8 0 1.799872 1.143649 -0.080920 23 8 0 1.800118 -1.144706 -0.081815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528043 0.9971741 0.9257880 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8370975274 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005736 -0.001395 -0.002220 Ang= 0.72 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=164757679. 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) = -500.490573223 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 0.000101898 0.000056159 0.000172220 2 6 -0.000128549 0.000097912 -0.000074462 3 6 0.000025978 -0.000059691 -0.000182811 4 6 -0.000166136 -0.000134954 0.000085892 5 6 0.000035174 0.000081408 0.000003585 6 6 0.000028034 -0.000062494 -0.000007299 7 1 -0.000050801 -0.000005843 0.000018946 8 1 0.000006018 0.000007079 0.000005040 9 1 0.000018517 -0.000004600 0.000017840 10 1 -0.000015939 0.000006409 0.000074588 11 1 0.000028510 0.000016091 -0.000020371 12 1 0.000012079 -0.000006885 -0.000057391 13 1 -0.000032962 -0.000023402 -0.000017930 14 1 0.000004938 0.000007127 0.000010709 15 6 0.000355507 -0.000298011 -0.001278890 16 6 -0.001099744 -0.000406857 0.000521859 17 6 -0.000763552 0.000381906 0.000226194 18 1 -0.000636650 -0.000077314 0.000288409 19 1 0.000012614 -0.000007437 0.000019010 20 1 0.000136331 -0.000021986 0.000103139 21 1 0.000265484 0.000077016 -0.000132725 22 8 0.000650877 0.000327176 0.000106713 23 8 0.001212373 0.000051191 0.000117735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278890 RMS 0.000321238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090118 RMS 0.000162463 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 --- -0.03891 0.00025 0.00189 0.00393 0.00475 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02373 0.02529 0.02833 0.03217 0.03489 Eigenvalues --- 0.03607 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09194 0.09438 Eigenvalues --- 0.09535 0.10115 0.10657 0.10961 0.11802 Eigenvalues --- 0.11867 0.12629 0.14564 0.18598 0.18981 Eigenvalues --- 0.23109 0.25512 0.25754 0.25890 0.28656 Eigenvalues --- 0.29132 0.29884 0.30411 0.31511 0.31911 Eigenvalues --- 0.31958 0.32746 0.33963 0.35266 0.35273 Eigenvalues --- 0.35973 0.36065 0.37260 0.38792 0.39083 Eigenvalues --- 0.41527 0.41586 0.43840 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D82 1 -0.56348 -0.56029 -0.17447 0.17437 0.15728 D79 R21 D1 D29 D7 1 -0.15613 0.12387 0.11787 -0.11738 -0.11225 RFO step: Lambda0=7.813316302D-07 Lambda=-3.41812182D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01252127 RMS(Int)= 0.00010653 Iteration 2 RMS(Cart)= 0.00012254 RMS(Int)= 0.00003886 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61323 -0.00007 0.00000 -0.00145 -0.00144 2.61179 R2 2.86224 0.00001 0.00000 -0.00093 -0.00094 2.86130 R3 2.05770 0.00001 0.00000 0.00001 0.00001 2.05772 R4 4.34078 0.00000 0.00000 0.02961 0.02960 4.37038 R5 2.66800 -0.00015 0.00000 -0.00086 -0.00082 2.66718 R6 2.05424 0.00000 0.00000 0.00012 0.00012 2.05436 R7 2.61265 -0.00017 0.00000 0.00165 0.00167 2.61432 R8 2.05429 0.00000 0.00000 -0.00009 -0.00009 2.05420 R9 2.86184 0.00002 0.00000 0.00142 0.00141 2.86325 R10 2.05772 0.00000 0.00000 0.00012 0.00012 2.05783 R11 4.36435 -0.00004 0.00000 -0.03724 -0.03724 4.32710 R12 2.94311 0.00001 0.00000 0.00044 0.00042 2.94353 R13 2.07560 0.00002 0.00000 -0.00022 -0.00022 2.07538 R14 2.07630 0.00001 0.00000 -0.00020 -0.00020 2.07610 R15 2.07629 0.00000 0.00000 0.00018 0.00018 2.07647 R16 2.07529 0.00003 0.00000 0.00044 0.00044 2.07572 R17 2.08630 0.00034 0.00000 0.00112 0.00112 2.08742 R18 2.06687 -0.00020 0.00000 -0.00051 -0.00051 2.06636 R19 2.68518 -0.00037 0.00000 0.00016 0.00016 2.68533 R20 2.68418 0.00000 0.00000 -0.00091 -0.00091 2.68327 R21 2.61482 -0.00035 0.00000 -0.00053 -0.00054 2.61427 R22 2.04329 -0.00001 0.00000 0.00077 0.00077 2.04406 R23 2.63436 -0.00109 0.00000 0.00036 0.00036 2.63472 R24 2.04378 -0.00002 0.00000 -0.00073 -0.00073 2.04306 R25 2.63509 -0.00085 0.00000 -0.00649 -0.00649 2.62860 A1 2.10372 0.00006 0.00000 0.00544 0.00532 2.10904 A2 2.07728 -0.00002 0.00000 0.00040 0.00038 2.07766 A3 1.70144 -0.00008 0.00000 -0.00784 -0.00781 1.69363 A4 2.02357 -0.00003 0.00000 0.00079 0.00078 2.02435 A5 1.64735 0.00003 0.00000 -0.00862 -0.00861 1.63873 A6 1.73490 0.00001 0.00000 0.00088 0.00088 1.73578 A7 2.06848 -0.00002 0.00000 0.00192 0.00190 2.07038 A8 2.09705 0.00002 0.00000 -0.00096 -0.00095 2.09610 A9 2.09005 0.00000 0.00000 -0.00015 -0.00014 2.08991 A10 2.06979 0.00002 0.00000 -0.00231 -0.00234 2.06746 A11 2.09007 -0.00002 0.00000 0.00057 0.00058 2.09065 A12 2.09608 0.00000 0.00000 0.00136 0.00137 2.09746 A13 2.10822 0.00005 0.00000 -0.00523 -0.00538 2.10284 A14 2.07798 -0.00003 0.00000 -0.00159 -0.00162 2.07636 A15 1.69558 -0.00005 0.00000 0.00836 0.00840 1.70398 A16 2.02338 -0.00003 0.00000 -0.00034 -0.00036 2.02302 A17 1.63874 0.00005 0.00000 0.01027 0.01028 1.64902 A18 1.73742 0.00001 0.00000 -0.00118 -0.00117 1.73625 A19 1.96946 -0.00004 0.00000 -0.00009 -0.00025 1.96920 A20 1.92206 0.00001 0.00000 0.00100 0.00105 1.92312 A21 1.88676 0.00002 0.00000 -0.00208 -0.00203 1.88473 A22 1.93688 0.00002 0.00000 -0.00058 -0.00054 1.93634 A23 1.90557 0.00001 0.00000 0.00034 0.00040 1.90597 A24 1.83766 -0.00001 0.00000 0.00146 0.00144 1.83910 A25 1.96965 -0.00007 0.00000 -0.00047 -0.00063 1.96902 A26 1.88432 0.00003 0.00000 0.00284 0.00289 1.88721 A27 1.92366 0.00001 0.00000 -0.00123 -0.00118 1.92248 A28 1.90551 0.00002 0.00000 -0.00038 -0.00033 1.90518 A29 1.93634 0.00003 0.00000 0.00074 0.00078 1.93712 A30 1.83890 -0.00002 0.00000 -0.00149 -0.00152 1.83738 A31 1.93244 -0.00020 0.00000 -0.00259 -0.00259 1.92985 A32 1.91471 0.00032 0.00000 0.00370 0.00369 1.91840 A33 1.91355 0.00044 0.00000 0.00478 0.00478 1.91833 A34 1.91419 -0.00024 0.00000 -0.00377 -0.00377 1.91043 A35 1.91536 -0.00036 0.00000 -0.00201 -0.00201 1.91336 A36 1.87263 0.00004 0.00000 -0.00002 -0.00004 1.87259 A37 1.86580 -0.00001 0.00000 0.00811 0.00806 1.87386 A38 1.54173 0.00003 0.00000 0.01150 0.01156 1.55329 A39 1.78927 -0.00028 0.00000 -0.00285 -0.00281 1.78646 A40 2.22322 -0.00002 0.00000 -0.00660 -0.00671 2.21651 A41 1.90116 0.00021 0.00000 -0.00111 -0.00113 1.90002 A42 2.03243 -0.00008 0.00000 -0.00189 -0.00195 2.03049 A43 1.87060 0.00003 0.00000 -0.00777 -0.00781 1.86278 A44 1.54997 -0.00003 0.00000 -0.01262 -0.01256 1.53741 A45 1.78456 -0.00022 0.00000 0.00005 0.00009 1.78465 A46 2.21924 0.00004 0.00000 0.00605 0.00591 2.22516 A47 1.90124 0.00008 0.00000 0.00188 0.00184 1.90308 A48 2.03123 -0.00002 0.00000 0.00370 0.00362 2.03484 A49 1.84712 -0.00019 0.00000 -0.00122 -0.00124 1.84588 A50 1.84747 -0.00027 0.00000 -0.00046 -0.00047 1.84700 D1 0.58416 -0.00001 0.00000 -0.01051 -0.01055 0.57361 D2 -2.80822 0.00000 0.00000 -0.00690 -0.00693 -2.81515 D3 -2.98966 0.00002 0.00000 0.00693 0.00692 -2.98274 D4 -0.09886 0.00004 0.00000 0.01054 0.01053 -0.08832 D5 -1.15448 -0.00002 0.00000 0.00330 0.00331 -1.15116 D6 1.73633 -0.00001 0.00000 0.00690 0.00693 1.74326 D7 -0.56318 0.00003 0.00000 0.02820 0.02821 -0.53497 D8 1.54441 0.00003 0.00000 0.02937 0.02938 1.57379 D9 -2.73876 0.00003 0.00000 0.02853 0.02856 -2.71020 D10 2.99796 -0.00001 0.00000 0.01142 0.01140 3.00936 D11 -1.17764 0.00000 0.00000 0.01258 0.01256 -1.16507 D12 0.82238 0.00000 0.00000 0.01174 0.01174 0.83412 D13 1.20584 -0.00003 0.00000 0.01472 0.01469 1.22053 D14 -2.96976 -0.00002 0.00000 0.01589 0.01586 -2.95390 D15 -0.96974 -0.00002 0.00000 0.01504 0.01504 -0.95470 D16 0.99165 0.00000 0.00000 0.01073 0.01069 1.00234 D17 -3.04453 0.00004 0.00000 0.01069 0.01072 -3.03381 D18 -1.00668 -0.00001 0.00000 0.01155 0.01156 -0.99512 D19 -1.13070 -0.00006 0.00000 0.00824 0.00821 -1.12248 D20 1.11631 -0.00002 0.00000 0.00820 0.00824 1.12455 D21 -3.12902 -0.00007 0.00000 0.00907 0.00908 -3.11994 D22 3.10660 -0.00004 0.00000 0.00922 0.00919 3.11579 D23 -0.92958 0.00000 0.00000 0.00918 0.00922 -0.92036 D24 1.10828 -0.00005 0.00000 0.01005 0.01005 1.11833 D25 0.00010 0.00002 0.00000 0.00379 0.00379 0.00389 D26 2.89341 0.00003 0.00000 0.00226 0.00228 2.89568 D27 -2.89173 0.00001 0.00000 0.00032 0.00030 -2.89143 D28 0.00157 0.00001 0.00000 -0.00121 -0.00121 0.00037 D29 -0.57537 -0.00002 0.00000 -0.01343 -0.01338 -0.58875 D30 2.98523 0.00000 0.00000 0.00606 0.00607 2.99130 D31 1.15045 0.00003 0.00000 0.00279 0.00278 1.15324 D32 2.81539 -0.00002 0.00000 -0.01178 -0.01174 2.80364 D33 0.09280 -0.00001 0.00000 0.00771 0.00770 0.10051 D34 -1.74198 0.00002 0.00000 0.00444 0.00442 -1.73756 D35 0.53562 0.00000 0.00000 0.03079 0.03078 0.56641 D36 2.71054 0.00000 0.00000 0.03073 0.03070 2.74124 D37 -1.57359 0.00000 0.00000 0.03184 0.03184 -1.54175 D38 -3.01253 -0.00001 0.00000 0.01165 0.01166 -3.00087 D39 -0.83762 -0.00002 0.00000 0.01158 0.01158 -0.82604 D40 1.16144 -0.00002 0.00000 0.01270 0.01272 1.17416 D41 -1.22203 0.00002 0.00000 0.01553 0.01557 -1.20646 D42 0.95288 0.00002 0.00000 0.01547 0.01548 0.96837 D43 2.95194 0.00002 0.00000 0.01659 0.01662 2.96856 D44 -1.00101 -0.00004 0.00000 0.01055 0.01059 -0.99043 D45 3.03501 -0.00002 0.00000 0.01170 0.01166 3.04667 D46 0.99745 0.00008 0.00000 0.01118 0.01118 1.00863 D47 1.12328 0.00002 0.00000 0.00848 0.00851 1.13179 D48 -1.12388 0.00003 0.00000 0.00963 0.00958 -1.11430 D49 3.12174 0.00013 0.00000 0.00911 0.00910 3.13085 D50 -3.11573 0.00000 0.00000 0.01023 0.01027 -3.10546 D51 0.92029 0.00002 0.00000 0.01138 0.01134 0.93164 D52 -1.11726 0.00012 0.00000 0.01086 0.01086 -1.10641 D53 0.01716 -0.00002 0.00000 -0.03570 -0.03570 -0.01853 D54 -2.07830 -0.00003 0.00000 -0.03872 -0.03871 -2.11701 D55 2.18580 -0.00003 0.00000 -0.03711 -0.03712 2.14868 D56 -2.14963 -0.00001 0.00000 -0.03650 -0.03648 -2.18611 D57 2.03809 -0.00002 0.00000 -0.03952 -0.03950 1.99859 D58 0.01900 -0.00002 0.00000 -0.03791 -0.03791 -0.01891 D59 2.11562 -0.00001 0.00000 -0.03815 -0.03816 2.07747 D60 0.02016 -0.00002 0.00000 -0.04117 -0.04117 -0.02101 D61 -1.99892 -0.00002 0.00000 -0.03956 -0.03958 -2.03851 D62 1.77550 0.00043 0.00000 0.00057 0.00057 1.77607 D63 -2.38161 0.00024 0.00000 -0.00269 -0.00270 -2.38430 D64 -0.30211 -0.00030 0.00000 -0.00720 -0.00720 -0.30931 D65 -1.77468 -0.00033 0.00000 -0.00909 -0.00909 -1.78377 D66 2.38243 -0.00014 0.00000 -0.00766 -0.00766 2.37476 D67 0.30368 0.00032 0.00000 -0.00201 -0.00202 0.30166 D68 0.00563 0.00001 0.00000 -0.01254 -0.01254 -0.00692 D69 -1.77356 0.00000 0.00000 0.00804 0.00811 -1.76546 D70 1.92416 -0.00018 0.00000 -0.01533 -0.01533 1.90883 D71 1.77160 0.00003 0.00000 0.00663 0.00656 1.77816 D72 -0.00758 0.00003 0.00000 0.02721 0.02721 0.01962 D73 -2.59304 -0.00016 0.00000 0.00384 0.00377 -2.58928 D74 -1.91601 0.00024 0.00000 -0.01264 -0.01265 -1.92865 D75 2.58799 0.00023 0.00000 0.00795 0.00800 2.59599 D76 0.00253 0.00004 0.00000 -0.01543 -0.01544 -0.01291 D77 -2.16257 -0.00015 0.00000 0.00315 0.00318 -2.15939 D78 -0.19007 -0.00021 0.00000 0.01052 0.01051 -0.17956 D79 2.47254 -0.00002 0.00000 -0.00807 -0.00812 2.46442 D80 2.16171 0.00014 0.00000 0.00575 0.00571 2.16742 D81 0.18599 0.00017 0.00000 0.01373 0.01375 0.19973 D82 -2.46670 -0.00001 0.00000 -0.00773 -0.00772 -2.47442 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.060711 0.001800 NO RMS Displacement 0.012521 0.001200 NO Predicted change in Energy=-1.719970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740244 -1.668514 0.048900 2 6 0 -1.066448 -1.006605 1.217517 3 6 0 -1.072814 0.404791 1.215993 4 6 0 -0.756301 1.064158 0.041701 5 6 0 0.259402 0.479252 -0.918488 6 6 0 0.257994 -1.078386 -0.924689 7 1 0 -0.876884 -2.747544 -0.003227 8 1 0 -1.529700 -1.547147 2.039128 9 1 0 -1.540401 0.943563 2.036197 10 1 0 -0.894916 2.142961 -0.011227 11 1 0 0.097313 0.875999 -1.929653 12 1 0 1.258371 -1.441003 -0.650523 13 1 0 0.076103 -1.467642 -1.935597 14 1 0 1.253970 0.838540 -0.620621 15 6 0 -4.436907 -0.292838 -0.141443 16 6 0 -2.569556 0.390368 -1.183582 17 6 0 -2.578065 -0.993019 -1.181844 18 1 0 -5.323582 -0.296459 -0.800203 19 1 0 -2.244029 1.038284 -1.986231 20 1 0 -2.247291 -1.654093 -1.970786 21 1 0 -4.739020 -0.288055 0.909455 22 8 0 -3.637774 -1.439271 -0.399066 23 8 0 -3.637318 0.848685 -0.413051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382099 0.000000 3 C 2.402353 1.411411 0.000000 4 C 2.732728 2.401415 1.383440 0.000000 5 C 2.558911 2.920303 2.517211 1.515167 0.000000 6 C 1.514135 2.519593 2.924617 2.559922 1.557651 7 H 1.088896 2.134717 3.385573 3.813873 3.541336 8 H 2.144523 1.087121 2.167108 3.377391 4.006828 9 H 3.378246 2.167493 1.087036 2.146478 3.490708 10 H 3.815086 3.385115 2.135170 1.088959 2.218897 11 H 3.330273 3.847495 3.389147 2.156455 1.098242 12 H 2.129651 3.013811 3.510734 3.288450 2.181082 13 H 2.155226 3.385278 3.841684 3.318526 2.204201 14 H 3.272685 3.488216 2.995865 2.128559 1.098626 15 C 3.948928 3.703543 3.694109 3.927065 4.822369 16 C 3.017347 3.158503 2.828145 2.289805 2.842742 17 C 2.312706 2.835860 3.157416 3.007967 3.207516 18 H 4.859063 4.764315 4.756662 4.839436 5.637857 19 H 3.705385 3.978979 3.468039 2.515256 2.778445 20 H 2.520026 3.461056 3.971644 3.696220 3.455720 21 H 4.316993 3.754864 3.743670 4.294593 5.377207 22 O 2.940902 3.067941 3.547957 3.842437 4.374759 23 O 3.865582 3.565141 3.070425 2.924635 3.946691 6 7 8 9 10 6 C 0.000000 7 H 2.218813 0.000000 8 H 3.492821 2.457302 0.000000 9 H 4.011153 4.268931 2.490735 0.000000 10 H 3.541284 4.890545 4.268934 2.459095 0.000000 11 H 2.203496 4.217848 4.926462 4.291228 2.504010 12 H 1.098823 2.585606 3.875413 4.553871 4.229673 13 H 1.098425 2.506071 4.287582 4.919567 4.205060 14 H 2.181521 4.216837 4.529303 3.857229 2.586617 15 C 4.824174 4.326482 3.844480 3.828910 4.300671 16 C 3.196764 3.755644 3.901425 3.425224 2.692660 17 C 2.848973 2.713211 3.432315 3.896522 3.746692 18 H 5.637455 5.139660 4.900975 4.888280 5.117259 19 H 3.444892 4.487080 4.837172 4.084604 2.634589 20 H 2.775286 2.635325 4.075019 4.827361 4.481786 21 H 5.381343 4.668851 3.627837 3.607990 4.640542 22 O 3.947598 3.080711 3.224965 4.000922 4.528364 23 O 4.375938 4.552012 4.024331 3.225659 3.058983 11 12 13 14 15 11 H 0.000000 12 H 2.890108 0.000000 13 H 2.343745 1.746391 0.000000 14 H 1.747233 2.279743 2.904308 0.000000 15 C 5.012287 5.832120 4.996640 5.822002 0.000000 16 C 2.811521 4.276808 3.319223 3.890647 2.244954 17 C 3.348148 3.898876 2.799647 4.284165 2.242315 18 H 5.660073 6.682401 5.640691 6.677175 1.104613 19 H 2.347641 4.494194 3.415441 3.760423 3.159722 20 H 3.449671 3.752088 2.331129 4.504996 3.161317 21 H 5.727624 6.303294 5.715869 6.286992 1.093473 22 O 4.653392 4.902598 4.019281 5.400618 1.421017 23 O 4.030917 5.409882 4.633898 4.895700 1.419926 16 17 18 19 20 16 C 0.000000 17 C 1.383413 0.000000 18 H 2.864152 2.858095 0.000000 19 H 1.081670 2.210160 3.559754 0.000000 20 H 2.214354 1.081138 3.560477 2.692423 0.000000 21 H 3.089925 3.088726 1.806852 4.045881 4.046055 22 O 2.259233 1.390995 2.075784 3.255749 2.109478 23 O 1.394233 2.259409 2.074784 2.109999 3.259234 21 22 23 21 H 0.000000 22 O 2.061618 0.000000 23 O 2.062753 2.287999 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116095 1.368078 0.278336 2 6 0 -0.821446 0.717152 1.461415 3 6 0 -0.810381 -0.694176 1.472049 4 6 0 -1.090820 -1.364484 0.294787 5 6 0 -2.080418 -0.791252 -0.699111 6 6 0 -2.083972 0.766274 -0.718484 7 1 0 -0.981573 2.447110 0.221003 8 1 0 -0.383795 1.266202 2.291378 9 1 0 -0.364796 -1.224391 2.309888 10 1 0 -0.947181 -2.443195 0.255017 11 1 0 -1.888013 -1.195889 -1.701799 12 1 0 -3.093010 1.127631 -0.476253 13 1 0 -1.874375 1.147680 -1.727016 14 1 0 -3.081949 -1.151550 -0.426898 15 6 0 2.589032 0.003957 0.205937 16 6 0 0.754684 -0.694574 -0.883577 17 6 0 0.758575 0.688800 -0.893333 18 1 0 3.494266 0.005195 -0.427088 19 1 0 0.454510 -1.350347 -1.689720 20 1 0 0.448443 1.342058 -1.697031 21 1 0 2.860817 0.009058 1.265083 22 8 0 1.793859 1.145352 -0.084252 23 8 0 1.801355 -1.142629 -0.078832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536612 0.9985770 0.9269991 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1088556291 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005276 -0.000174 -0.002149 Ang= 0.65 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=164757679. 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) = -500.490575846 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.000269245 -0.000135976 -0.000229085 2 6 0.000092898 0.000046394 0.000229199 3 6 -0.000084467 0.000083929 -0.000202820 4 6 0.000252763 -0.000092791 0.000229858 5 6 -0.000231413 0.000045785 -0.000013382 6 6 0.000194859 0.000049467 -0.000014819 7 1 0.000112901 -0.000023032 0.000071709 8 1 0.000021213 -0.000006203 0.000002532 9 1 -0.000065981 -0.000011937 -0.000029877 10 1 -0.000084561 -0.000018194 -0.000047794 11 1 -0.000005875 -0.000001271 -0.000012717 12 1 -0.000031151 -0.000010913 0.000007729 13 1 -0.000001090 0.000013652 0.000018970 14 1 0.000019526 -0.000002346 -0.000005923 15 6 -0.000121713 -0.000124927 0.000246435 16 6 -0.000518874 0.000074498 -0.000508341 17 6 0.000912468 0.000028277 0.000168538 18 1 0.000077447 -0.000052925 -0.000036359 19 1 0.000102971 0.000036245 0.000087611 20 1 -0.000071384 0.000050569 -0.000112767 21 1 -0.000028520 0.000074222 0.000046563 22 8 -0.000680151 0.000011736 0.000005780 23 8 0.000407380 -0.000034260 0.000098960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912468 RMS 0.000197986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561851 RMS 0.000071482 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00005 0.00083 0.00284 0.00422 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02371 0.02529 0.02834 0.03216 0.03503 Eigenvalues --- 0.03608 0.04080 0.04362 0.04646 0.05187 Eigenvalues --- 0.05190 0.05474 0.07200 0.07201 0.07503 Eigenvalues --- 0.07547 0.07938 0.08524 0.09187 0.09434 Eigenvalues --- 0.09534 0.10068 0.10656 0.10957 0.11802 Eigenvalues --- 0.11867 0.12627 0.14563 0.18597 0.18977 Eigenvalues --- 0.23107 0.25510 0.25734 0.25891 0.28656 Eigenvalues --- 0.29133 0.29884 0.30411 0.31511 0.31910 Eigenvalues --- 0.31949 0.32734 0.33957 0.35266 0.35273 Eigenvalues --- 0.35973 0.36064 0.37216 0.38793 0.39076 Eigenvalues --- 0.41529 0.41574 0.43840 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D79 1 0.56238 0.56100 0.17545 -0.17461 0.15412 D82 R21 D1 D29 D69 1 -0.15379 -0.12383 -0.11815 0.11725 0.11213 RFO step: Lambda0=5.020213804D-09 Lambda=-2.99011089D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01918830 RMS(Int)= 0.00024158 Iteration 2 RMS(Cart)= 0.00029371 RMS(Int)= 0.00007298 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61179 0.00015 0.00000 0.00293 0.00290 2.61469 R2 2.86130 0.00009 0.00000 0.00145 0.00149 2.86279 R3 2.05772 0.00001 0.00000 0.00036 0.00036 2.05807 R4 4.37038 0.00000 0.00000 -0.03347 -0.03348 4.33690 R5 2.66718 0.00002 0.00000 0.00018 0.00011 2.66729 R6 2.05436 0.00000 0.00000 -0.00028 -0.00028 2.05408 R7 2.61432 -0.00014 0.00000 -0.00298 -0.00301 2.61131 R8 2.05420 0.00000 0.00000 0.00025 0.00025 2.05445 R9 2.86325 -0.00009 0.00000 -0.00162 -0.00158 2.86167 R10 2.05783 -0.00001 0.00000 -0.00037 -0.00037 2.05747 R11 4.32710 -0.00006 0.00000 0.03285 0.03284 4.35994 R12 2.94353 0.00003 0.00000 -0.00007 0.00003 2.94357 R13 2.07538 0.00001 0.00000 -0.00055 -0.00055 2.07483 R14 2.07610 0.00002 0.00000 0.00061 0.00061 2.07671 R15 2.07647 -0.00002 0.00000 -0.00061 -0.00061 2.07586 R16 2.07572 -0.00002 0.00000 0.00045 0.00045 2.07618 R17 2.08742 -0.00004 0.00000 -0.00024 -0.00024 2.08718 R18 2.06636 0.00005 0.00000 0.00024 0.00024 2.06661 R19 2.68533 -0.00006 0.00000 -0.00228 -0.00230 2.68303 R20 2.68327 0.00015 0.00000 0.00255 0.00253 2.68580 R21 2.61427 -0.00002 0.00000 -0.00003 -0.00004 2.61423 R22 2.04406 -0.00001 0.00000 -0.00089 -0.00089 2.04317 R23 2.63472 -0.00012 0.00000 -0.00374 -0.00373 2.63099 R24 2.04306 0.00003 0.00000 0.00089 0.00089 2.04394 R25 2.62860 0.00056 0.00000 0.00654 0.00654 2.63514 A1 2.10904 -0.00004 0.00000 0.00272 0.00263 2.11167 A2 2.07766 0.00000 0.00000 -0.00251 -0.00256 2.07510 A3 1.69363 -0.00002 0.00000 0.00444 0.00451 1.69814 A4 2.02435 0.00002 0.00000 -0.00355 -0.00344 2.02091 A5 1.63873 -0.00001 0.00000 -0.00264 -0.00275 1.63598 A6 1.73578 0.00008 0.00000 0.00660 0.00663 1.74241 A7 2.07038 -0.00005 0.00000 -0.00144 -0.00152 2.06886 A8 2.09610 0.00001 0.00000 -0.00096 -0.00094 2.09516 A9 2.08991 0.00003 0.00000 0.00046 0.00049 2.09040 A10 2.06746 0.00006 0.00000 0.00144 0.00136 2.06882 A11 2.09065 -0.00003 0.00000 -0.00061 -0.00058 2.09007 A12 2.09746 -0.00002 0.00000 0.00061 0.00064 2.09809 A13 2.10284 0.00004 0.00000 -0.00245 -0.00253 2.10030 A14 2.07636 -0.00001 0.00000 0.00249 0.00243 2.07880 A15 1.70398 0.00000 0.00000 -0.00545 -0.00539 1.69859 A16 2.02302 0.00000 0.00000 0.00372 0.00383 2.02684 A17 1.64902 -0.00001 0.00000 0.00256 0.00245 1.65148 A18 1.73625 -0.00005 0.00000 -0.00598 -0.00595 1.73030 A19 1.96920 0.00004 0.00000 0.00088 0.00061 1.96981 A20 1.92312 0.00000 0.00000 0.00314 0.00323 1.92635 A21 1.88473 -0.00002 0.00000 -0.00335 -0.00327 1.88145 A22 1.93634 -0.00001 0.00000 -0.00002 0.00006 1.93639 A23 1.90597 -0.00002 0.00000 -0.00133 -0.00125 1.90471 A24 1.83910 0.00001 0.00000 0.00049 0.00045 1.83955 A25 1.96902 -0.00004 0.00000 -0.00120 -0.00147 1.96754 A26 1.88721 0.00001 0.00000 0.00342 0.00350 1.89071 A27 1.92248 0.00000 0.00000 -0.00305 -0.00297 1.91951 A28 1.90518 0.00003 0.00000 0.00157 0.00165 1.90683 A29 1.93712 0.00001 0.00000 -0.00001 0.00006 1.93718 A30 1.83738 0.00000 0.00000 -0.00051 -0.00055 1.83684 A31 1.92985 0.00003 0.00000 0.00077 0.00077 1.93062 A32 1.91840 -0.00005 0.00000 -0.00115 -0.00115 1.91726 A33 1.91833 -0.00002 0.00000 -0.00079 -0.00079 1.91754 A34 1.91043 0.00009 0.00000 0.00363 0.00364 1.91407 A35 1.91336 0.00003 0.00000 -0.00211 -0.00210 1.91125 A36 1.87259 -0.00008 0.00000 -0.00037 -0.00039 1.87219 A37 1.87386 -0.00002 0.00000 -0.00912 -0.00922 1.86464 A38 1.55329 -0.00003 0.00000 -0.00772 -0.00760 1.54569 A39 1.78646 -0.00013 0.00000 -0.01230 -0.01226 1.77421 A40 2.21651 0.00004 0.00000 0.00788 0.00764 2.22415 A41 1.90002 0.00003 0.00000 0.00428 0.00424 1.90427 A42 2.03049 0.00001 0.00000 0.00365 0.00344 2.03393 A43 1.86278 0.00003 0.00000 0.00910 0.00900 1.87178 A44 1.53741 0.00005 0.00000 0.00886 0.00897 1.54638 A45 1.78465 0.00008 0.00000 0.01010 0.01015 1.79479 A46 2.22516 -0.00005 0.00000 -0.00664 -0.00689 2.21827 A47 1.90308 -0.00010 0.00000 -0.00471 -0.00472 1.89836 A48 2.03484 0.00007 0.00000 -0.00310 -0.00329 2.03155 A49 1.84588 0.00002 0.00000 0.00239 0.00239 1.84827 A50 1.84700 0.00016 0.00000 -0.00100 -0.00099 1.84601 D1 0.57361 0.00003 0.00000 0.00582 0.00576 0.57938 D2 -2.81515 0.00000 0.00000 -0.00289 -0.00294 -2.81809 D3 -2.98274 -0.00001 0.00000 -0.00418 -0.00419 -2.98694 D4 -0.08832 -0.00004 0.00000 -0.01289 -0.01290 -0.10122 D5 -1.15116 0.00007 0.00000 0.00559 0.00562 -1.14554 D6 1.74326 0.00003 0.00000 -0.00312 -0.00308 1.74018 D7 -0.53497 -0.00001 0.00000 0.02833 0.02833 -0.50665 D8 1.57379 0.00001 0.00000 0.03189 0.03187 1.60566 D9 -2.71020 0.00001 0.00000 0.03156 0.03158 -2.67862 D10 3.00936 0.00003 0.00000 0.03786 0.03785 3.04720 D11 -1.16507 0.00005 0.00000 0.04142 0.04139 -1.12368 D12 0.83412 0.00005 0.00000 0.04109 0.04110 0.87523 D13 1.22053 -0.00005 0.00000 0.03242 0.03241 1.25294 D14 -2.95390 -0.00004 0.00000 0.03597 0.03595 -2.91794 D15 -0.95470 -0.00003 0.00000 0.03565 0.03566 -0.91904 D16 1.00234 -0.00001 0.00000 0.01655 0.01665 1.01899 D17 -3.03381 -0.00004 0.00000 0.01447 0.01448 -3.01933 D18 -0.99512 0.00006 0.00000 0.01403 0.01402 -0.98110 D19 -1.12248 0.00003 0.00000 0.01358 0.01378 -1.10870 D20 1.12455 0.00001 0.00000 0.01150 0.01161 1.13616 D21 -3.11994 0.00010 0.00000 0.01106 0.01115 -3.10880 D22 3.11579 0.00000 0.00000 0.01675 0.01686 3.13265 D23 -0.92036 -0.00003 0.00000 0.01467 0.01470 -0.90566 D24 1.11833 0.00007 0.00000 0.01423 0.01423 1.13256 D25 0.00389 -0.00006 0.00000 -0.02312 -0.02312 -0.01924 D26 2.89568 -0.00005 0.00000 -0.01663 -0.01663 2.87905 D27 -2.89143 -0.00003 0.00000 -0.01424 -0.01424 -2.90567 D28 0.00037 -0.00002 0.00000 -0.00775 -0.00775 -0.00738 D29 -0.58875 0.00006 0.00000 0.00698 0.00704 -0.58171 D30 2.99130 -0.00001 0.00000 -0.00360 -0.00359 2.98771 D31 1.15324 0.00005 0.00000 0.00606 0.00602 1.15925 D32 2.80364 0.00004 0.00000 0.00064 0.00069 2.80433 D33 0.10051 -0.00002 0.00000 -0.00994 -0.00994 0.09057 D34 -1.73756 0.00004 0.00000 -0.00029 -0.00033 -1.73789 D35 0.56641 -0.00004 0.00000 0.02732 0.02732 0.59373 D36 2.74124 -0.00002 0.00000 0.03035 0.03032 2.77156 D37 -1.54175 -0.00002 0.00000 0.03072 0.03074 -1.51101 D38 -3.00087 0.00003 0.00000 0.03736 0.03737 -2.96350 D39 -0.82604 0.00004 0.00000 0.04038 0.04037 -0.78567 D40 1.17416 0.00004 0.00000 0.04076 0.04079 1.21495 D41 -1.20646 -0.00004 0.00000 0.03265 0.03265 -1.17381 D42 0.96837 -0.00002 0.00000 0.03567 0.03566 1.00402 D43 2.96856 -0.00002 0.00000 0.03605 0.03607 3.00464 D44 -0.99043 0.00000 0.00000 0.01622 0.01611 -0.97431 D45 3.04667 -0.00004 0.00000 0.01284 0.01284 3.05951 D46 1.00863 -0.00003 0.00000 0.01204 0.01206 1.02069 D47 1.13179 0.00003 0.00000 0.01329 0.01308 1.14487 D48 -1.11430 0.00000 0.00000 0.00992 0.00981 -1.10449 D49 3.13085 0.00001 0.00000 0.00911 0.00903 3.13988 D50 -3.10546 0.00002 0.00000 0.01666 0.01653 -3.08893 D51 0.93164 -0.00001 0.00000 0.01328 0.01326 0.94490 D52 -1.10641 0.00000 0.00000 0.01248 0.01248 -1.09392 D53 -0.01853 0.00003 0.00000 -0.04108 -0.04108 -0.05961 D54 -2.11701 0.00003 0.00000 -0.04571 -0.04569 -2.16270 D55 2.14868 0.00001 0.00000 -0.04602 -0.04604 2.10264 D56 -2.18611 0.00001 0.00000 -0.04587 -0.04584 -2.23196 D57 1.99859 0.00001 0.00000 -0.05050 -0.05046 1.94814 D58 -0.01891 -0.00001 0.00000 -0.05080 -0.05080 -0.06971 D59 2.07747 0.00002 0.00000 -0.04566 -0.04568 2.03179 D60 -0.02101 0.00002 0.00000 -0.05029 -0.05029 -0.07130 D61 -2.03851 0.00000 0.00000 -0.05060 -0.05064 -2.08915 D62 1.77607 0.00003 0.00000 0.00249 0.00248 1.77856 D63 -2.38430 0.00009 0.00000 0.00504 0.00504 -2.37926 D64 -0.30931 0.00013 0.00000 0.00431 0.00431 -0.30501 D65 -1.78377 0.00013 0.00000 0.00396 0.00396 -1.77981 D66 2.37476 0.00009 0.00000 0.00488 0.00487 2.37964 D67 0.30166 0.00001 0.00000 0.00190 0.00191 0.30357 D68 -0.00692 -0.00002 0.00000 -0.01923 -0.01923 -0.02615 D69 -1.76546 -0.00010 0.00000 -0.03572 -0.03560 -1.80105 D70 1.90883 0.00004 0.00000 -0.00542 -0.00540 1.90342 D71 1.77816 -0.00005 0.00000 -0.03344 -0.03357 1.74460 D72 0.01962 -0.00013 0.00000 -0.04993 -0.04993 -0.03031 D73 -2.58928 0.00001 0.00000 -0.01963 -0.01974 -2.60902 D74 -1.92865 0.00012 0.00000 -0.00266 -0.00267 -1.93133 D75 2.59599 0.00004 0.00000 -0.01915 -0.01904 2.57695 D76 -0.01291 0.00018 0.00000 0.01116 0.01115 -0.00176 D77 -2.15939 -0.00005 0.00000 0.00656 0.00662 -2.15277 D78 -0.17956 -0.00011 0.00000 -0.00780 -0.00783 -0.18739 D79 2.46442 0.00005 0.00000 0.02081 0.02078 2.48520 D80 2.16742 -0.00013 0.00000 0.00387 0.00380 2.17121 D81 0.19973 -0.00016 0.00000 -0.00927 -0.00924 0.19049 D82 -2.47442 -0.00001 0.00000 0.01846 0.01848 -2.45594 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.087529 0.001800 NO RMS Displacement 0.019186 0.001200 NO Predicted change in Energy=-1.581381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740109 -1.664444 0.045115 2 6 0 -1.060783 -1.004426 1.218138 3 6 0 -1.080717 0.406898 1.213947 4 6 0 -0.756583 1.068169 0.044692 5 6 0 0.270081 0.485836 -0.904014 6 6 0 0.247396 -1.071279 -0.938745 7 1 0 -0.863701 -2.745505 -0.001122 8 1 0 -1.517173 -1.548204 2.041256 9 1 0 -1.558569 0.942139 2.030713 10 1 0 -0.907543 2.144809 -0.014164 11 1 0 0.139609 0.902870 -1.911267 12 1 0 1.248327 -1.453614 -0.696553 13 1 0 0.034955 -1.439315 -1.951901 14 1 0 1.262251 0.824329 -0.574302 15 6 0 -4.435728 -0.289215 -0.139361 16 6 0 -2.572555 0.375019 -1.198238 17 6 0 -2.573564 -1.008068 -1.169211 18 1 0 -5.322441 -0.303199 -0.797722 19 1 0 -2.233234 1.015286 -2.000677 20 1 0 -2.257726 -1.677393 -1.957961 21 1 0 -4.736846 -0.262901 0.911638 22 8 0 -3.638789 -1.439463 -0.379462 23 8 0 -3.634655 0.847694 -0.432139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383633 0.000000 3 C 2.402632 1.411471 0.000000 4 C 2.732663 2.401075 1.381846 0.000000 5 C 2.558327 2.914723 2.513294 1.514329 0.000000 6 C 1.514923 2.523479 2.929672 2.559758 1.557668 7 H 1.089084 2.134664 3.385429 3.815453 3.541502 8 H 2.145209 1.086972 2.167339 3.377894 4.000776 9 H 3.377388 2.167299 1.087167 2.145541 3.487807 10 H 3.813392 3.385223 2.135083 1.088764 2.220545 11 H 3.345510 3.856410 3.391481 2.157837 1.097952 12 H 2.132698 3.033118 3.540616 3.305828 2.182080 13 H 2.153945 3.382147 3.830903 3.301574 2.204440 14 H 3.253786 3.457409 2.976842 2.125630 1.098949 15 C 3.947516 3.707369 3.684035 3.925872 4.830117 16 C 3.010514 3.166575 2.836413 2.307182 2.859970 17 C 2.294988 2.826297 3.148042 3.014256 3.223103 18 H 4.853980 4.766250 4.747976 4.841216 5.648909 19 H 3.687226 3.976764 3.468752 2.523258 2.783806 20 H 2.513093 3.460225 3.973741 3.715125 3.490010 21 H 4.323088 3.762611 3.729249 4.285538 5.378338 22 O 2.938235 3.063935 3.534365 3.843857 4.388758 23 O 3.862254 3.574714 3.070261 2.925625 3.949756 6 7 8 9 10 6 C 0.000000 7 H 2.217364 0.000000 8 H 3.495936 2.455985 0.000000 9 H 4.016596 4.267307 2.490709 0.000000 10 H 3.540050 4.890527 4.270216 2.460036 0.000000 11 H 2.203334 4.238623 4.937117 4.292384 2.497586 12 H 1.098499 2.571627 3.892626 4.588713 4.249950 13 H 1.098665 2.513812 4.285587 4.906307 4.181993 14 H 2.180844 4.194273 4.493914 3.841486 2.601044 15 C 4.814799 4.337262 3.854622 3.808346 4.288150 16 C 3.179818 3.753789 3.912409 3.431606 2.703045 17 C 2.831064 2.703099 3.422690 3.882401 3.748385 18 H 5.624315 5.145851 4.908146 4.870076 5.108622 19 H 3.411008 4.474079 4.839571 4.088108 2.641876 20 H 2.771608 2.629331 4.069256 4.822892 4.495615 21 H 5.377738 4.690171 3.646140 3.578532 4.617113 22 O 3.943449 3.090307 3.220708 3.975964 4.521078 23 O 4.359981 4.557964 4.042492 3.222529 3.048664 11 12 13 14 15 11 H 0.000000 12 H 2.873639 0.000000 13 H 2.344874 1.745959 0.000000 14 H 1.747560 2.281264 2.920294 0.000000 15 C 5.049200 5.828787 4.959338 5.822037 0.000000 16 C 2.853572 4.265528 3.264800 3.911128 2.243621 17 C 3.400535 3.876695 2.757344 4.292444 2.246107 18 H 5.703383 6.671482 5.596836 6.684266 1.104488 19 H 2.377187 4.462900 3.342473 3.780136 3.164996 20 H 3.522379 3.732778 2.305017 4.534684 3.158802 21 H 5.753923 6.310814 5.688048 6.275289 1.093602 22 O 4.702046 4.897412 3.996118 5.402121 1.419799 23 O 4.054126 5.404577 4.583244 4.899025 1.421266 16 17 18 19 20 16 C 0.000000 17 C 1.383392 0.000000 18 H 2.860465 2.862022 0.000000 19 H 1.081198 2.213848 3.567731 0.000000 20 H 2.211037 1.081607 3.553455 2.693129 0.000000 21 H 3.089122 3.092733 1.807334 4.047643 4.047397 22 O 2.258227 1.394457 2.073818 3.260324 2.110830 23 O 1.392259 2.261204 2.075289 2.110066 3.255784 21 22 23 21 H 0.000000 22 O 2.063242 0.000000 23 O 2.062519 2.287767 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111567 1.367547 0.273931 2 6 0 -0.823989 0.718753 1.461704 3 6 0 -0.803661 -0.692539 1.471379 4 6 0 -1.094538 -1.364941 0.299728 5 6 0 -2.094140 -0.792046 -0.683014 6 6 0 -2.070797 0.764683 -0.731765 7 1 0 -0.986938 2.448182 0.221013 8 1 0 -0.391118 1.270469 2.292210 9 1 0 -0.348939 -1.219842 2.306311 10 1 0 -0.941760 -2.442016 0.255304 11 1 0 -1.935213 -1.218484 -1.682209 12 1 0 -3.078240 1.148814 -0.521526 13 1 0 -1.829925 1.123263 -1.741947 14 1 0 -3.095150 -1.127884 -0.378253 15 6 0 2.588062 -0.007632 0.206772 16 6 0 0.755645 -0.682676 -0.897947 17 6 0 0.755555 0.700623 -0.881939 18 1 0 3.492997 0.000567 -0.426410 19 1 0 0.439231 -1.330629 -1.703570 20 1 0 0.461966 1.362344 -1.685559 21 1 0 2.859408 -0.023908 1.266050 22 8 0 1.797984 1.139932 -0.066550 23 8 0 1.795799 -1.147621 -0.097764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537435 0.9990625 0.9275185 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1559678980 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000803 -0.000246 0.001132 Ang= -0.16 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=164757679. 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) = -500.490540384 A.U. after 11 cycles NFock= 11 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 0.000162979 0.000020249 0.000454232 2 6 0.000041457 -0.000120064 -0.000512101 3 6 -0.000120566 -0.000138289 0.000479612 4 6 -0.000078899 0.000140860 -0.000435213 5 6 0.000254610 -0.000088217 0.000034788 6 6 -0.000209952 0.000141512 -0.000035461 7 1 -0.000192641 0.000043726 -0.000095250 8 1 0.000027642 -0.000029385 0.000043371 9 1 0.000014269 -0.000026608 -0.000018134 10 1 0.000164779 0.000046067 0.000092102 11 1 -0.000153572 -0.000030845 -0.000029795 12 1 0.000033770 0.000066804 0.000183232 13 1 0.000151876 0.000004350 -0.000012728 14 1 0.000013572 -0.000003820 -0.000156517 15 6 0.000187555 0.000347526 -0.000283252 16 6 0.000783368 0.000024986 0.000511084 17 6 -0.001394628 0.000018675 -0.000115608 18 1 -0.000091961 0.000129766 0.000062893 19 1 -0.000233964 -0.000059415 -0.000132744 20 1 0.000203567 -0.000060786 0.000161999 21 1 0.000053493 -0.000147651 -0.000033558 22 8 0.000833208 -0.000150304 -0.000081499 23 8 -0.000449958 -0.000129135 -0.000081452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394628 RMS 0.000283741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705820 RMS 0.000100737 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 -0.00005 0.00078 0.00327 0.00468 Eigenvalues --- 0.01345 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02375 0.02529 0.02834 0.03217 0.03517 Eigenvalues --- 0.03611 0.04080 0.04362 0.04647 0.05187 Eigenvalues --- 0.05190 0.05474 0.07199 0.07201 0.07503 Eigenvalues --- 0.07547 0.07938 0.08524 0.09185 0.09446 Eigenvalues --- 0.09536 0.10068 0.10656 0.10961 0.11801 Eigenvalues --- 0.11866 0.12631 0.14563 0.18589 0.18977 Eigenvalues --- 0.23110 0.25508 0.25738 0.25882 0.28652 Eigenvalues --- 0.29158 0.29884 0.30411 0.31511 0.31909 Eigenvalues --- 0.31949 0.32735 0.33957 0.35266 0.35273 Eigenvalues --- 0.35973 0.36064 0.37228 0.38793 0.39078 Eigenvalues --- 0.41545 0.41573 0.43839 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D82 1 -0.56214 -0.56109 0.17553 -0.17476 0.15360 D79 R21 D1 D29 D7 1 -0.15347 0.12382 0.11843 -0.11703 -0.11263 RFO step: Lambda0=7.848134831D-08 Lambda=-1.49285475D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08265235 RMS(Int)= 0.00576780 Iteration 2 RMS(Cart)= 0.00625345 RMS(Int)= 0.00115801 Iteration 3 RMS(Cart)= 0.00003716 RMS(Int)= 0.00115746 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61469 -0.00037 0.00000 0.00361 0.00390 2.61858 R2 2.86279 0.00003 0.00000 0.00149 0.00141 2.86420 R3 2.05807 -0.00002 0.00000 -0.00024 -0.00024 2.05783 R4 4.33690 0.00007 0.00000 -0.07128 -0.07147 4.26542 R5 2.66729 0.00000 0.00000 0.00008 0.00074 2.66803 R6 2.05408 0.00004 0.00000 -0.00009 -0.00009 2.05399 R7 2.61131 0.00039 0.00000 -0.00366 -0.00332 2.60799 R8 2.05445 -0.00003 0.00000 0.00064 0.00064 2.05509 R9 2.86167 0.00006 0.00000 -0.00187 -0.00197 2.85970 R10 2.05747 0.00002 0.00000 0.00024 0.00024 2.05771 R11 4.35994 0.00003 0.00000 0.08726 0.08720 4.44714 R12 2.94357 -0.00015 0.00000 0.00113 0.00090 2.94447 R13 2.07483 0.00003 0.00000 0.00170 0.00170 2.07653 R14 2.07671 -0.00004 0.00000 0.00009 0.00009 2.07680 R15 2.07586 0.00005 0.00000 -0.00017 -0.00017 2.07570 R16 2.07618 -0.00002 0.00000 -0.00161 -0.00161 2.07457 R17 2.08718 0.00004 0.00000 -0.00226 -0.00226 2.08492 R18 2.06661 -0.00005 0.00000 0.00200 0.00200 2.06861 R19 2.68303 0.00017 0.00000 -0.00464 -0.00439 2.67864 R20 2.68580 -0.00029 0.00000 0.00933 0.01009 2.69589 R21 2.61423 0.00003 0.00000 -0.00085 -0.00190 2.61233 R22 2.04317 -0.00001 0.00000 -0.00169 -0.00169 2.04148 R23 2.63099 0.00006 0.00000 -0.01442 -0.01427 2.61672 R24 2.04394 -0.00002 0.00000 0.00075 0.00075 2.04469 R25 2.63514 -0.00071 0.00000 0.00798 0.00741 2.64255 A1 2.11167 -0.00001 0.00000 -0.02220 -0.02461 2.08706 A2 2.07510 0.00000 0.00000 0.00052 0.00061 2.07571 A3 1.69814 0.00001 0.00000 0.02970 0.03037 1.72851 A4 2.02091 0.00003 0.00000 0.00222 0.00329 2.02420 A5 1.63598 0.00003 0.00000 0.03368 0.03302 1.66901 A6 1.74241 -0.00008 0.00000 -0.01746 -0.01699 1.72542 A7 2.06886 0.00012 0.00000 -0.00654 -0.00773 2.06113 A8 2.09516 -0.00006 0.00000 0.00597 0.00654 2.10170 A9 2.09040 -0.00005 0.00000 0.00141 0.00202 2.09242 A10 2.06882 -0.00013 0.00000 0.00743 0.00631 2.07513 A11 2.09007 0.00005 0.00000 -0.00106 -0.00048 2.08960 A12 2.09809 0.00007 0.00000 -0.00618 -0.00563 2.09246 A13 2.10030 -0.00003 0.00000 0.02356 0.02120 2.12150 A14 2.07880 0.00002 0.00000 0.00003 0.00017 2.07897 A15 1.69859 -0.00007 0.00000 -0.01939 -0.01864 1.67995 A16 2.02684 -0.00001 0.00000 -0.00518 -0.00408 2.02276 A17 1.65148 0.00005 0.00000 -0.03891 -0.03966 1.61181 A18 1.73030 0.00007 0.00000 0.01463 0.01504 1.74534 A19 1.96981 -0.00009 0.00000 0.00240 -0.00335 1.96646 A20 1.92635 0.00001 0.00000 -0.00821 -0.00638 1.91996 A21 1.88145 0.00007 0.00000 0.01005 0.01179 1.89324 A22 1.93639 0.00003 0.00000 0.00163 0.00311 1.93951 A23 1.90471 0.00000 0.00000 0.00005 0.00196 1.90667 A24 1.83955 -0.00001 0.00000 -0.00612 -0.00698 1.83257 A25 1.96754 0.00013 0.00000 0.00393 -0.00202 1.96553 A26 1.89071 -0.00005 0.00000 -0.01250 -0.01082 1.87989 A27 1.91951 0.00001 0.00000 0.00624 0.00824 1.92776 A28 1.90683 -0.00005 0.00000 -0.00139 0.00048 1.90731 A29 1.93718 -0.00007 0.00000 -0.00241 -0.00078 1.93640 A30 1.83684 0.00004 0.00000 0.00587 0.00498 1.84181 A31 1.93062 -0.00003 0.00000 -0.00381 -0.00386 1.92676 A32 1.91726 0.00012 0.00000 -0.00276 -0.00215 1.91510 A33 1.91754 -0.00005 0.00000 -0.00133 -0.00063 1.91691 A34 1.91407 -0.00017 0.00000 0.00748 0.00789 1.92196 A35 1.91125 0.00002 0.00000 -0.00712 -0.00683 1.90443 A36 1.87219 0.00011 0.00000 0.00789 0.00583 1.87802 A37 1.86464 0.00005 0.00000 -0.02016 -0.02256 1.84208 A38 1.54569 0.00004 0.00000 -0.04092 -0.03985 1.50584 A39 1.77421 0.00009 0.00000 0.03375 0.03559 1.80980 A40 2.22415 -0.00004 0.00000 0.01053 0.00963 2.23378 A41 1.90427 -0.00007 0.00000 0.00707 0.00661 1.91088 A42 2.03393 0.00001 0.00000 -0.00035 0.00026 2.03419 A43 1.87178 -0.00006 0.00000 0.02160 0.01959 1.89137 A44 1.54638 -0.00004 0.00000 0.03491 0.03580 1.58218 A45 1.79479 -0.00013 0.00000 -0.01015 -0.00839 1.78640 A46 2.21827 0.00001 0.00000 -0.01351 -0.01419 2.20408 A47 1.89836 0.00017 0.00000 0.00075 -0.00038 1.89797 A48 2.03155 -0.00007 0.00000 -0.01536 -0.01506 2.01650 A49 1.84827 -0.00009 0.00000 0.01640 0.01199 1.86026 A50 1.84601 -0.00014 0.00000 0.01185 0.00914 1.85515 D1 0.57938 -0.00003 0.00000 0.03408 0.03303 0.61240 D2 -2.81809 0.00002 0.00000 0.03794 0.03694 -2.78116 D3 -2.98694 0.00002 0.00000 -0.01727 -0.01746 -3.00439 D4 -0.10122 0.00007 0.00000 -0.01341 -0.01355 -0.11477 D5 -1.14554 -0.00006 0.00000 -0.01961 -0.01874 -1.16428 D6 1.74018 -0.00002 0.00000 -0.01576 -0.01483 1.72535 D7 -0.50665 -0.00003 0.00000 -0.15732 -0.15707 -0.66372 D8 1.60566 -0.00005 0.00000 -0.16515 -0.16509 1.44056 D9 -2.67862 -0.00003 0.00000 -0.16176 -0.16083 -2.83945 D10 3.04720 -0.00007 0.00000 -0.10732 -0.10767 2.93953 D11 -1.12368 -0.00009 0.00000 -0.11516 -0.11569 -1.23937 D12 0.87523 -0.00008 0.00000 -0.11176 -0.11143 0.76380 D13 1.25294 0.00000 0.00000 -0.10526 -0.10618 1.14676 D14 -2.91794 -0.00002 0.00000 -0.11310 -0.11420 -3.03215 D15 -0.91904 0.00000 0.00000 -0.10970 -0.10994 -1.02898 D16 1.01899 0.00005 0.00000 -0.08408 -0.08468 0.93431 D17 -3.01933 0.00003 0.00000 -0.08066 -0.08057 -3.09990 D18 -0.98110 -0.00006 0.00000 -0.08888 -0.08813 -1.06923 D19 -1.10870 0.00005 0.00000 -0.07253 -0.07221 -1.18092 D20 1.13616 0.00004 0.00000 -0.06911 -0.06810 1.06806 D21 -3.10880 -0.00006 0.00000 -0.07733 -0.07566 3.09872 D22 3.13265 0.00003 0.00000 -0.07967 -0.08010 3.05256 D23 -0.90566 0.00001 0.00000 -0.07624 -0.07599 -0.98165 D24 1.13256 -0.00008 0.00000 -0.08446 -0.08355 1.04901 D25 -0.01924 0.00003 0.00000 0.02888 0.02884 0.00960 D26 2.87905 0.00002 0.00000 0.02889 0.02895 2.90801 D27 -2.90567 -0.00001 0.00000 0.02434 0.02426 -2.88141 D28 -0.00738 -0.00002 0.00000 0.02436 0.02437 0.01699 D29 -0.58171 -0.00003 0.00000 0.02796 0.02895 -0.55276 D30 2.98771 0.00003 0.00000 -0.01909 -0.01885 2.96886 D31 1.15925 -0.00001 0.00000 -0.02452 -0.02526 1.13400 D32 2.80433 -0.00002 0.00000 0.02720 0.02809 2.83242 D33 0.09057 0.00004 0.00000 -0.01985 -0.01971 0.07086 D34 -1.73789 -0.00001 0.00000 -0.02528 -0.02612 -1.76400 D35 0.59373 -0.00003 0.00000 -0.15274 -0.15267 0.44105 D36 2.77156 -0.00005 0.00000 -0.15513 -0.15594 2.61562 D37 -1.51101 -0.00002 0.00000 -0.16112 -0.16109 -1.67210 D38 -2.96350 -0.00008 0.00000 -0.10607 -0.10557 -3.06907 D39 -0.78567 -0.00010 0.00000 -0.10847 -0.10884 -0.89451 D40 1.21495 -0.00006 0.00000 -0.11445 -0.11398 1.10096 D41 -1.17381 0.00002 0.00000 -0.11078 -0.10969 -1.28350 D42 1.00402 0.00000 0.00000 -0.11318 -0.11296 0.89107 D43 3.00464 0.00003 0.00000 -0.11916 -0.11810 2.88654 D44 -0.97431 0.00001 0.00000 -0.07988 -0.07916 -1.05347 D45 3.05951 0.00003 0.00000 -0.07176 -0.07201 2.98751 D46 1.02069 0.00000 0.00000 -0.06503 -0.06537 0.95533 D47 1.14487 -0.00001 0.00000 -0.06692 -0.06734 1.07753 D48 -1.10449 0.00000 0.00000 -0.05880 -0.06019 -1.16468 D49 3.13988 -0.00003 0.00000 -0.05207 -0.05355 3.08633 D50 -3.08893 -0.00001 0.00000 -0.07837 -0.07795 3.11631 D51 0.94490 0.00000 0.00000 -0.07026 -0.07080 0.87410 D52 -1.09392 -0.00002 0.00000 -0.06353 -0.06416 -1.15808 D53 -0.05961 0.00002 0.00000 0.20082 0.20062 0.14101 D54 -2.16270 0.00004 0.00000 0.21504 0.21524 -1.94746 D55 2.10264 0.00006 0.00000 0.21011 0.20936 2.31200 D56 -2.23196 0.00005 0.00000 0.20860 0.20916 -2.02280 D57 1.94814 0.00007 0.00000 0.22281 0.22378 2.17192 D58 -0.06971 0.00010 0.00000 0.21789 0.21790 0.14819 D59 2.03179 0.00005 0.00000 0.21506 0.21469 2.24648 D60 -0.07130 0.00007 0.00000 0.22927 0.22932 0.15802 D61 -2.08915 0.00009 0.00000 0.22435 0.22343 -1.86571 D62 1.77856 -0.00003 0.00000 0.13897 0.13850 1.91706 D63 -2.37926 -0.00011 0.00000 0.13729 0.13741 -2.24185 D64 -0.30501 -0.00011 0.00000 0.13747 0.13704 -0.16797 D65 -1.77981 -0.00020 0.00000 -0.10088 -0.10056 -1.88037 D66 2.37964 -0.00014 0.00000 -0.09072 -0.09105 2.28859 D67 0.30357 -0.00001 0.00000 -0.10029 -0.10006 0.20351 D68 -0.02615 0.00004 0.00000 0.09528 0.09510 0.06895 D69 -1.80105 0.00014 0.00000 0.03682 0.03760 -1.76346 D70 1.90342 -0.00007 0.00000 0.09428 0.09467 1.99810 D71 1.74460 0.00012 0.00000 0.02826 0.02725 1.77184 D72 -0.03031 0.00022 0.00000 -0.03019 -0.03025 -0.06056 D73 -2.60902 0.00002 0.00000 0.02727 0.02682 -2.58220 D74 -1.93133 -0.00007 0.00000 0.06298 0.06221 -1.86911 D75 2.57695 0.00003 0.00000 0.00453 0.00471 2.58167 D76 -0.00176 -0.00017 0.00000 0.06199 0.06179 0.06003 D77 -2.15277 0.00002 0.00000 0.02911 0.03065 -2.12213 D78 -0.18739 0.00010 0.00000 0.02469 0.02454 -0.16285 D79 2.48520 -0.00008 0.00000 0.05859 0.05798 2.54318 D80 2.17121 0.00007 0.00000 -0.10158 -0.10354 2.06768 D81 0.19049 0.00014 0.00000 -0.12148 -0.12152 0.06896 D82 -2.45594 -0.00006 0.00000 -0.07089 -0.07096 -2.52690 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.388970 0.001800 NO RMS Displacement 0.084256 0.001200 NO Predicted change in Energy=-1.493833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805943 -1.651481 0.034739 2 6 0 -1.114712 -0.989280 1.212151 3 6 0 -1.055437 0.421328 1.216834 4 6 0 -0.706320 1.077998 0.054274 5 6 0 0.246710 0.462547 -0.947224 6 6 0 0.268199 -1.093899 -0.877716 7 1 0 -0.971007 -2.726249 -0.024021 8 1 0 -1.612965 -1.513118 2.023782 9 1 0 -1.495428 0.976785 2.041787 10 1 0 -0.815670 2.160208 0.003744 11 1 0 0.003233 0.810399 -1.960731 12 1 0 1.240960 -1.426275 -0.490719 13 1 0 0.185372 -1.532739 -1.880590 14 1 0 1.256682 0.847957 -0.749208 15 6 0 -4.420767 -0.349582 -0.126992 16 6 0 -2.592265 0.418182 -1.189111 17 6 0 -2.546820 -0.962959 -1.226246 18 1 0 -5.363396 -0.329488 -0.699972 19 1 0 -2.252576 1.115086 -1.941438 20 1 0 -2.203856 -1.570333 -2.053411 21 1 0 -4.628006 -0.395562 0.946886 22 8 0 -3.644429 -1.467814 -0.522087 23 8 0 -3.659653 0.824312 -0.406070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385694 0.000000 3 C 2.399195 1.411861 0.000000 4 C 2.731367 2.404393 1.380089 0.000000 5 C 2.557625 2.936695 2.525952 1.513289 0.000000 6 C 1.515670 2.508173 2.904318 2.556449 1.558146 7 H 1.088955 2.136781 3.384389 3.814248 3.536037 8 H 2.150981 1.086925 2.168890 3.378587 4.023496 9 H 3.378079 2.167638 1.087507 2.140828 3.497667 10 H 3.811827 3.386583 2.133724 1.088893 2.216989 11 H 3.270707 3.815210 3.371806 2.152979 1.098853 12 H 2.125239 2.939375 3.406291 3.218743 2.182792 13 H 2.159928 3.398619 3.866784 3.369682 2.203656 14 H 3.334095 3.584115 3.064837 2.133513 1.098997 15 C 3.845523 3.623881 3.704810 3.983460 4.808084 16 C 2.995373 3.151217 2.854894 2.353328 2.849606 17 C 2.257166 2.827968 3.179483 3.031942 3.148607 18 H 4.801858 4.705619 4.774556 4.923237 5.671132 19 H 3.694850 3.958310 3.448061 2.524905 2.767796 20 H 2.514183 3.491096 3.997510 3.701163 3.370686 21 H 4.125229 3.572968 3.674702 4.283428 5.299704 22 O 2.898411 3.104197 3.646311 3.930119 4.364401 23 O 3.803619 3.519158 3.094859 2.999741 3.960226 6 7 8 9 10 6 C 0.000000 7 H 2.220133 0.000000 8 H 3.483276 2.465217 0.000000 9 H 3.990189 4.272592 2.492741 0.000000 10 H 3.541321 4.889004 4.267265 2.452790 0.000000 11 H 2.206690 4.148237 4.887451 4.277128 2.520267 12 H 1.098411 2.607784 3.804622 4.435776 4.163782 13 H 1.097814 2.491691 4.298665 4.950539 4.265050 14 H 2.182755 4.273575 4.636704 3.921780 2.565849 15 C 4.806661 4.190464 3.723358 3.875624 4.394640 16 C 3.250478 3.724695 3.874484 3.457426 2.759320 17 C 2.839532 2.652870 3.425995 3.943104 3.776761 18 H 5.686015 5.049203 4.783884 4.917801 5.232171 19 H 3.516450 4.480486 4.799951 4.056906 2.634523 20 H 2.778543 2.640924 4.120185 4.874457 4.480612 21 H 5.271591 4.443918 3.391033 3.590987 4.685657 22 O 3.946510 2.996483 3.257352 4.143395 4.630433 23 O 4.396589 4.470040 3.944197 3.270951 3.168723 11 12 13 14 15 11 H 0.000000 12 H 2.948833 0.000000 13 H 2.351572 1.748526 0.000000 14 H 1.743655 2.288929 2.845249 0.000000 15 C 4.927467 5.774662 5.068676 5.835638 0.000000 16 C 2.736027 4.310846 3.464029 3.897770 2.249661 17 C 3.191713 3.886250 2.866650 4.239529 2.257492 18 H 5.629348 6.698078 5.799180 6.724153 1.103294 19 H 2.276374 4.557181 3.599759 3.715865 3.184104 20 H 3.247725 3.785435 2.395765 4.418642 3.180568 21 H 5.599728 6.129751 5.697052 6.249210 1.094659 22 O 4.534908 4.885667 4.064126 5.425428 1.417478 23 O 3.979183 5.393359 4.744903 4.928352 1.426606 16 17 18 19 20 16 C 0.000000 17 C 1.382387 0.000000 18 H 2.911603 2.934510 0.000000 19 H 1.080306 2.217284 3.647634 0.000000 20 H 2.202741 1.082002 3.654338 2.688194 0.000000 21 H 3.060867 3.061990 1.804801 4.033255 4.032167 22 O 2.260298 1.398379 2.069366 3.259323 2.104926 23 O 1.384706 2.259518 2.078550 2.102801 3.250754 21 22 23 21 H 0.000000 22 O 2.067615 0.000000 23 O 2.063077 2.295110 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029991 1.349657 0.353742 2 6 0 -0.776079 0.619752 1.503922 3 6 0 -0.858532 -0.787756 1.429939 4 6 0 -1.174863 -1.374661 0.221584 5 6 0 -2.079810 -0.689055 -0.778945 6 6 0 -2.078431 0.861560 -0.625947 7 1 0 -0.845315 2.422824 0.359383 8 1 0 -0.299856 1.090115 2.360296 9 1 0 -0.458655 -1.394602 2.238957 10 1 0 -1.081410 -2.454428 0.116429 11 1 0 -1.804533 -0.986485 -1.800335 12 1 0 -3.059348 1.190484 -0.257007 13 1 0 -1.951211 1.351932 -1.599880 14 1 0 -3.102610 -1.065953 -0.638864 15 6 0 2.566588 -0.007720 0.252773 16 6 0 0.766541 -0.683816 -0.915004 17 6 0 0.745084 0.697930 -0.878798 18 1 0 3.529416 -0.014341 -0.285908 19 1 0 0.443717 -1.333051 -1.715840 20 1 0 0.443086 1.354951 -1.683690 21 1 0 2.734477 -0.023171 1.334370 22 8 0 1.823855 1.144119 -0.108971 23 8 0 1.797295 -1.150823 -0.116968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9453534 0.9976696 0.9278360 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7755486079 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999590 -0.027492 0.001070 0.007916 Ang= -3.28 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=164757679. 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) = -500.490296312 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 0.000310519 -0.000321631 0.001111271 2 6 -0.000073326 0.000022088 -0.001188926 3 6 -0.000366146 -0.000560240 0.001236662 4 6 -0.000252313 0.000762438 -0.001070896 5 6 0.000694656 -0.000598800 -0.000157228 6 6 -0.000502749 0.000826129 -0.000339961 7 1 -0.000170195 0.000047088 -0.000020655 8 1 -0.000039516 -0.000027859 0.000061854 9 1 -0.000044917 -0.000073730 -0.000079126 10 1 0.000164993 0.000082348 0.000218471 11 1 0.000079003 -0.000071263 -0.000164066 12 1 0.000180842 0.000170014 0.000080910 13 1 -0.000137775 0.000283139 -0.000078314 14 1 0.000026293 -0.000343113 0.000187576 15 6 -0.000307345 0.001704223 -0.000262382 16 6 0.002063425 0.000596678 0.000219172 17 6 -0.002868019 -0.000561570 -0.000678800 18 1 -0.000180591 0.000405152 0.000053179 19 1 -0.000148235 -0.000064035 -0.000151075 20 1 0.000270589 -0.000154863 0.000298559 21 1 -0.000076768 -0.000339344 -0.000045406 22 8 0.002708160 -0.000557196 0.000449383 23 8 -0.001330585 -0.001225653 0.000319797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002868019 RMS 0.000737691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001292570 RMS 0.000273407 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 --- -0.03892 0.00061 0.00089 0.00326 0.00468 Eigenvalues --- 0.01345 0.01442 0.01500 0.01601 0.02301 Eigenvalues --- 0.02377 0.02529 0.02834 0.03216 0.03521 Eigenvalues --- 0.03611 0.04079 0.04362 0.04644 0.05184 Eigenvalues --- 0.05186 0.05470 0.07193 0.07201 0.07503 Eigenvalues --- 0.07547 0.07940 0.08522 0.09177 0.09491 Eigenvalues --- 0.09536 0.10089 0.10656 0.10967 0.11800 Eigenvalues --- 0.11867 0.12656 0.14556 0.18563 0.18974 Eigenvalues --- 0.23307 0.25502 0.25846 0.25959 0.28634 Eigenvalues --- 0.29520 0.29891 0.30410 0.31510 0.31908 Eigenvalues --- 0.32018 0.32735 0.33957 0.35267 0.35274 Eigenvalues --- 0.35974 0.36064 0.37357 0.38794 0.39096 Eigenvalues --- 0.41548 0.41635 0.43833 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D82 1 0.56370 0.55953 -0.17608 0.17353 -0.15504 D79 R21 D29 D1 D71 1 0.15180 -0.12405 0.11851 -0.11676 -0.11450 RFO step: Lambda0=1.685858129D-08 Lambda=-4.27526655D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03956317 RMS(Int)= 0.00105507 Iteration 2 RMS(Cart)= 0.00138150 RMS(Int)= 0.00034195 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00034194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61858 -0.00076 0.00000 -0.00512 -0.00503 2.61355 R2 2.86420 0.00033 0.00000 -0.00138 -0.00142 2.86278 R3 2.05783 -0.00002 0.00000 -0.00019 -0.00019 2.05764 R4 4.26542 -0.00012 0.00000 0.06624 0.06618 4.33160 R5 2.66803 -0.00020 0.00000 -0.00128 -0.00105 2.66698 R6 2.05399 0.00008 0.00000 0.00036 0.00036 2.05435 R7 2.60799 0.00102 0.00000 0.00512 0.00525 2.61324 R8 2.05509 -0.00008 0.00000 -0.00074 -0.00074 2.05435 R9 2.85970 0.00049 0.00000 0.00287 0.00284 2.86254 R10 2.05771 0.00006 0.00000 0.00019 0.00019 2.05790 R11 4.44714 -0.00008 0.00000 -0.07924 -0.07925 4.36789 R12 2.94447 -0.00073 0.00000 -0.00181 -0.00190 2.94257 R13 2.07653 0.00011 0.00000 -0.00039 -0.00039 2.07615 R14 2.07680 -0.00006 0.00000 -0.00062 -0.00062 2.07619 R15 2.07570 0.00014 0.00000 0.00076 0.00076 2.07645 R16 2.07457 -0.00003 0.00000 0.00044 0.00044 2.07501 R17 2.08492 0.00013 0.00000 0.00194 0.00194 2.08686 R18 2.06861 -0.00002 0.00000 -0.00157 -0.00157 2.06703 R19 2.67864 0.00122 0.00000 0.00722 0.00707 2.68571 R20 2.69589 -0.00099 0.00000 -0.01171 -0.01156 2.68433 R21 2.61233 0.00028 0.00000 0.00232 0.00218 2.61452 R22 2.04148 0.00002 0.00000 0.00167 0.00167 2.04315 R23 2.61672 0.00069 0.00000 0.01316 0.01335 2.63007 R24 2.04469 -0.00005 0.00000 -0.00107 -0.00107 2.04362 R25 2.64255 -0.00129 0.00000 -0.00991 -0.01011 2.63245 A1 2.08706 -0.00005 0.00000 0.01288 0.01220 2.09927 A2 2.07571 -0.00006 0.00000 0.00159 0.00152 2.07723 A3 1.72851 -0.00006 0.00000 -0.02347 -0.02337 1.70514 A4 2.02420 0.00018 0.00000 0.00135 0.00140 2.02560 A5 1.66901 0.00001 0.00000 -0.01558 -0.01557 1.65343 A6 1.72542 -0.00011 0.00000 0.00531 0.00542 1.73084 A7 2.06113 0.00033 0.00000 0.00667 0.00649 2.06762 A8 2.10170 -0.00016 0.00000 -0.00354 -0.00346 2.09824 A9 2.09242 -0.00014 0.00000 -0.00214 -0.00206 2.09036 A10 2.07513 -0.00023 0.00000 -0.00460 -0.00474 2.07039 A11 2.08960 0.00009 0.00000 0.00062 0.00068 2.09028 A12 2.09246 0.00014 0.00000 0.00265 0.00271 2.09517 A13 2.12150 -0.00015 0.00000 -0.00929 -0.00988 2.11162 A14 2.07897 0.00000 0.00000 -0.00222 -0.00226 2.07671 A15 1.67995 -0.00028 0.00000 0.01270 0.01283 1.69278 A16 2.02276 0.00014 0.00000 -0.00007 -0.00002 2.02274 A17 1.61181 0.00014 0.00000 0.02179 0.02170 1.63351 A18 1.74534 0.00019 0.00000 -0.00348 -0.00339 1.74195 A19 1.96646 -0.00017 0.00000 0.00310 0.00212 1.96857 A20 1.91996 0.00011 0.00000 0.00058 0.00088 1.92085 A21 1.89324 0.00019 0.00000 -0.00391 -0.00360 1.88964 A22 1.93951 -0.00003 0.00000 -0.00276 -0.00250 1.93701 A23 1.90667 -0.00013 0.00000 -0.00160 -0.00127 1.90540 A24 1.83257 0.00005 0.00000 0.00460 0.00445 1.83702 A25 1.96553 0.00040 0.00000 0.00488 0.00387 1.96940 A26 1.87989 -0.00010 0.00000 0.00222 0.00250 1.88239 A27 1.92776 0.00004 0.00000 -0.00228 -0.00194 1.92582 A28 1.90731 -0.00027 0.00000 -0.00327 -0.00294 1.90437 A29 1.93640 -0.00025 0.00000 -0.00057 -0.00031 1.93609 A30 1.84181 0.00017 0.00000 -0.00134 -0.00149 1.84032 A31 1.92676 -0.00010 0.00000 0.00207 0.00204 1.92879 A32 1.91510 0.00046 0.00000 0.00264 0.00293 1.91803 A33 1.91691 -0.00011 0.00000 0.00030 0.00060 1.91751 A34 1.92196 -0.00026 0.00000 -0.00977 -0.00944 1.91252 A35 1.90443 0.00020 0.00000 0.00759 0.00789 1.91232 A36 1.87802 -0.00018 0.00000 -0.00292 -0.00417 1.87386 A37 1.84208 0.00014 0.00000 0.02265 0.02213 1.86421 A38 1.50584 0.00004 0.00000 0.02987 0.03017 1.53601 A39 1.80980 0.00015 0.00000 -0.01477 -0.01412 1.79568 A40 2.23378 0.00005 0.00000 -0.00883 -0.00949 2.22429 A41 1.91088 -0.00040 0.00000 -0.00894 -0.00934 1.90153 A42 2.03419 0.00022 0.00000 -0.00220 -0.00223 2.03196 A43 1.89137 -0.00015 0.00000 -0.01894 -0.01926 1.87211 A44 1.58218 -0.00004 0.00000 -0.02899 -0.02864 1.55354 A45 1.78640 -0.00043 0.00000 -0.00765 -0.00715 1.77925 A46 2.20408 0.00003 0.00000 0.01521 0.01458 2.21866 A47 1.89797 0.00034 0.00000 0.00585 0.00489 1.90286 A48 2.01650 -0.00003 0.00000 0.01360 0.01327 2.02977 A49 1.86026 0.00001 0.00000 -0.00795 -0.01000 1.85026 A50 1.85515 0.00021 0.00000 -0.00264 -0.00383 1.85132 D1 0.61240 -0.00022 0.00000 -0.02383 -0.02402 0.58838 D2 -2.78116 -0.00013 0.00000 -0.01976 -0.01996 -2.80111 D3 -3.00439 0.00000 0.00000 0.01308 0.01306 -2.99133 D4 -0.11477 0.00009 0.00000 0.01714 0.01713 -0.09764 D5 -1.16428 -0.00018 0.00000 0.00539 0.00558 -1.15869 D6 1.72535 -0.00009 0.00000 0.00945 0.00965 1.73500 D7 -0.66372 0.00017 0.00000 0.07043 0.07049 -0.59323 D8 1.44056 0.00001 0.00000 0.07085 0.07090 1.51146 D9 -2.83945 0.00017 0.00000 0.06930 0.06950 -2.76995 D10 2.93953 0.00002 0.00000 0.03463 0.03454 2.97407 D11 -1.23937 -0.00014 0.00000 0.03505 0.03495 -1.20442 D12 0.76380 0.00003 0.00000 0.03351 0.03355 0.79735 D13 1.14676 0.00009 0.00000 0.03647 0.03623 1.18300 D14 -3.03215 -0.00006 0.00000 0.03689 0.03665 -2.99550 D15 -1.02898 0.00010 0.00000 0.03534 0.03525 -0.99373 D16 0.93431 0.00018 0.00000 0.03985 0.03946 0.97377 D17 -3.09990 0.00015 0.00000 0.03847 0.03857 -3.06133 D18 -1.06923 0.00006 0.00000 0.04432 0.04462 -1.02461 D19 -1.18092 0.00024 0.00000 0.03532 0.03501 -1.14591 D20 1.06806 0.00021 0.00000 0.03394 0.03411 1.10218 D21 3.09872 0.00012 0.00000 0.03979 0.04017 3.13890 D22 3.05256 0.00007 0.00000 0.03645 0.03608 3.08864 D23 -0.98165 0.00004 0.00000 0.03507 0.03519 -0.94646 D24 1.04901 -0.00005 0.00000 0.04092 0.04125 1.09026 D25 0.00960 -0.00001 0.00000 -0.00014 -0.00013 0.00946 D26 2.90801 0.00002 0.00000 -0.00586 -0.00585 2.90216 D27 -2.88141 -0.00010 0.00000 -0.00396 -0.00396 -2.88538 D28 0.01699 -0.00007 0.00000 -0.00969 -0.00968 0.00731 D29 -0.55276 0.00007 0.00000 -0.02070 -0.02051 -0.57328 D30 2.96886 0.00009 0.00000 0.01453 0.01454 2.98340 D31 1.13400 0.00003 0.00000 0.01150 0.01134 1.14534 D32 2.83242 0.00005 0.00000 -0.01467 -0.01449 2.81794 D33 0.07086 0.00007 0.00000 0.02056 0.02057 0.09142 D34 -1.76400 0.00001 0.00000 0.01753 0.01737 -1.74664 D35 0.44105 -0.00003 0.00000 0.06663 0.06660 0.50765 D36 2.61562 -0.00012 0.00000 0.06573 0.06555 2.68116 D37 -1.67210 0.00010 0.00000 0.06936 0.06933 -1.60277 D38 -3.06907 -0.00008 0.00000 0.03211 0.03219 -3.03687 D39 -0.89451 -0.00016 0.00000 0.03121 0.03115 -0.86336 D40 1.10096 0.00006 0.00000 0.03484 0.03492 1.13589 D41 -1.28350 0.00023 0.00000 0.03922 0.03943 -1.24407 D42 0.89107 0.00015 0.00000 0.03832 0.03838 0.92945 D43 2.88654 0.00037 0.00000 0.04195 0.04216 2.92869 D44 -1.05347 0.00012 0.00000 0.03451 0.03496 -1.01851 D45 2.98751 0.00004 0.00000 0.03157 0.03127 3.01878 D46 0.95533 -0.00020 0.00000 0.02739 0.02723 0.98256 D47 1.07753 -0.00004 0.00000 0.02997 0.03031 1.10785 D48 -1.16468 -0.00012 0.00000 0.02702 0.02662 -1.13805 D49 3.08633 -0.00037 0.00000 0.02285 0.02258 3.10891 D50 3.11631 0.00016 0.00000 0.03419 0.03462 -3.13226 D51 0.87410 0.00008 0.00000 0.03124 0.03093 0.90503 D52 -1.15808 -0.00017 0.00000 0.02707 0.02689 -1.13119 D53 0.14101 -0.00016 0.00000 -0.08511 -0.08515 0.05586 D54 -1.94746 -0.00011 0.00000 -0.08880 -0.08877 -2.03623 D55 2.31200 -0.00001 0.00000 -0.08490 -0.08504 2.22696 D56 -2.02280 -0.00015 0.00000 -0.08608 -0.08598 -2.10878 D57 2.17192 -0.00010 0.00000 -0.08977 -0.08961 2.08231 D58 0.14819 0.00000 0.00000 -0.08587 -0.08587 0.06232 D59 2.24648 -0.00012 0.00000 -0.08915 -0.08921 2.15727 D60 0.15802 -0.00007 0.00000 -0.09284 -0.09283 0.06518 D61 -1.86571 0.00004 0.00000 -0.08894 -0.08910 -1.95481 D62 1.91706 -0.00034 0.00000 -0.10171 -0.10191 1.81515 D63 -2.24185 -0.00035 0.00000 -0.10375 -0.10358 -2.34543 D64 -0.16797 -0.00036 0.00000 -0.10185 -0.10182 -0.26979 D65 -1.88037 -0.00031 0.00000 0.07186 0.07203 -1.80834 D66 2.28859 -0.00023 0.00000 0.06434 0.06412 2.35271 D67 0.20351 0.00008 0.00000 0.07348 0.07343 0.27694 D68 0.06895 0.00000 0.00000 -0.04278 -0.04284 0.02611 D69 -1.76346 0.00018 0.00000 0.00431 0.00459 -1.75886 D70 1.99810 -0.00040 0.00000 -0.05806 -0.05809 1.94000 D71 1.77184 0.00019 0.00000 0.01211 0.01174 1.78358 D72 -0.06056 0.00036 0.00000 0.05920 0.05917 -0.00140 D73 -2.58220 -0.00022 0.00000 -0.00317 -0.00352 -2.58571 D74 -1.86911 -0.00006 0.00000 -0.03298 -0.03318 -1.90229 D75 2.58167 0.00012 0.00000 0.01412 0.01425 2.59592 D76 0.06003 -0.00047 0.00000 -0.04826 -0.04843 0.01160 D77 -2.12213 0.00012 0.00000 -0.03116 -0.03088 -2.15300 D78 -0.16285 0.00018 0.00000 -0.01619 -0.01629 -0.17914 D79 2.54318 -0.00006 0.00000 -0.05735 -0.05769 2.48550 D80 2.06768 0.00021 0.00000 0.06914 0.06858 2.13626 D81 0.06896 0.00045 0.00000 0.09181 0.09172 0.16068 D82 -2.52690 -0.00006 0.00000 0.03591 0.03572 -2.49117 Item Value Threshold Converged? Maximum Force 0.001293 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.158733 0.001800 NO RMS Displacement 0.039482 0.001200 NO Predicted change in Energy=-2.635208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766560 -1.663152 0.042715 2 6 0 -1.087230 -1.000635 1.213618 3 6 0 -1.064982 0.410493 1.215816 4 6 0 -0.735082 1.069688 0.045793 5 6 0 0.252850 0.471530 -0.934405 6 6 0 0.265435 -1.085259 -0.903862 7 1 0 -0.916465 -2.740210 -0.012768 8 1 0 -1.566660 -1.534170 2.030505 9 1 0 -1.521426 0.956153 2.037844 10 1 0 -0.859524 2.150394 -0.004160 11 1 0 0.050038 0.843500 -1.948078 12 1 0 1.255261 -1.430652 -0.574717 13 1 0 0.132049 -1.498462 -1.912416 14 1 0 1.255260 0.845417 -0.684481 15 6 0 -4.431715 -0.314733 -0.134942 16 6 0 -2.577447 0.404128 -1.181090 17 6 0 -2.567129 -0.979247 -1.199997 18 1 0 -5.335264 -0.305285 -0.769788 19 1 0 -2.251162 1.074665 -1.963960 20 1 0 -2.230687 -1.618447 -2.004815 21 1 0 -4.707125 -0.335441 0.923441 22 8 0 -3.636434 -1.451756 -0.442462 23 8 0 -3.644100 0.837505 -0.399130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383030 0.000000 3 C 2.401088 1.411305 0.000000 4 C 2.733023 2.402927 1.382869 0.000000 5 C 2.559458 2.928666 2.522669 1.514790 0.000000 6 C 1.514919 2.514077 2.915530 2.558647 1.557139 7 H 1.088854 2.135252 3.385026 3.814662 3.540054 8 H 2.146650 1.087114 2.167282 3.377969 4.015487 9 H 3.378036 2.167232 1.087114 2.144644 3.495308 10 H 3.814967 3.385826 2.134903 1.088993 2.218404 11 H 3.303543 3.832824 3.382454 2.154785 1.098649 12 H 2.126743 2.978309 3.461120 3.255488 2.180023 13 H 2.158044 3.392132 3.855233 3.343933 2.202718 14 H 3.302951 3.535244 3.030481 2.131914 1.098671 15 C 3.909368 3.670784 3.699377 3.951503 4.816897 16 C 3.008431 3.150989 2.834211 2.311389 2.841827 17 C 2.292184 2.831271 3.166066 3.017701 3.182385 18 H 4.834979 4.739536 4.763430 4.870051 5.644251 19 H 3.704920 3.969712 3.458197 2.517465 2.773776 20 H 2.517548 3.470951 3.980946 3.697012 3.417856 21 H 4.250476 3.691927 3.729223 4.303693 5.357625 22 O 2.918263 3.073199 3.581930 3.874779 4.366643 23 O 3.837806 3.537979 3.072822 2.951991 3.950529 6 7 8 9 10 6 C 0.000000 7 H 2.220315 0.000000 8 H 3.488352 2.460132 0.000000 9 H 4.001733 4.270139 2.490744 0.000000 10 H 3.541813 4.890943 4.268010 2.456442 0.000000 11 H 2.203837 4.185992 4.908783 4.285997 2.512785 12 H 1.098812 2.597522 3.842022 4.498034 4.197826 13 H 1.098048 2.499996 4.293426 4.935956 4.235422 14 H 2.180686 4.245504 4.582228 3.890155 2.576453 15 C 4.821634 4.272569 3.792720 3.847848 4.342177 16 C 3.221351 3.743087 3.884975 3.432412 2.717695 17 C 2.849974 2.689832 3.427101 3.914445 3.760398 18 H 5.656338 5.101737 4.853264 4.900958 5.162247 19 H 3.481715 4.487966 4.819783 4.069521 2.633375 20 H 2.779750 2.637003 4.090458 4.845071 4.481838 21 H 5.350477 4.585684 3.539076 3.613694 4.673741 22 O 3.946110 3.040227 3.225883 4.052555 4.569335 23 O 4.385914 4.515453 3.980418 3.233986 3.103795 11 12 13 14 15 11 H 0.000000 12 H 2.917268 0.000000 13 H 2.343669 1.748039 0.000000 14 H 1.746208 2.278715 2.874577 0.000000 15 C 4.971425 5.812088 5.038706 5.830062 0.000000 16 C 2.772182 4.292290 3.390583 3.889858 2.247108 17 C 3.275911 3.899411 2.839487 4.266827 2.247799 18 H 5.631124 6.688761 5.711460 6.690770 1.104319 19 H 2.312836 4.527871 3.507611 3.739601 3.167103 20 H 3.356502 3.772569 2.367584 4.468303 3.168694 21 H 5.680327 6.244518 5.728202 6.287278 1.093826 22 O 4.596211 4.893528 4.045294 5.409644 1.421218 23 O 4.005737 5.401769 4.691063 4.907669 1.420488 16 17 18 19 20 16 C 0.000000 17 C 1.383543 0.000000 18 H 2.877150 2.881298 0.000000 19 H 1.081188 2.214052 3.583573 0.000000 20 H 2.211239 1.081436 3.589999 2.693500 0.000000 21 H 3.084079 3.082703 1.806237 4.044408 4.043950 22 O 2.260826 1.393032 2.075467 3.258334 2.108283 23 O 1.391771 2.258726 2.074462 2.108368 3.256941 21 22 23 21 H 0.000000 22 O 2.063548 0.000000 23 O 2.062769 2.289684 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080939 1.362647 0.307438 2 6 0 -0.798069 0.680895 1.477042 3 6 0 -0.826134 -0.729986 1.456867 4 6 0 -1.123652 -1.369751 0.267535 5 6 0 -2.079437 -0.752231 -0.732332 6 6 0 -2.086571 0.803952 -0.678232 7 1 0 -0.925049 2.439734 0.273021 8 1 0 -0.341062 1.199724 2.315956 9 1 0 -0.396662 -1.290190 2.283633 10 1 0 -1.002188 -2.450123 0.204691 11 1 0 -1.847978 -1.109611 -1.745119 12 1 0 -3.084362 1.148774 -0.373439 13 1 0 -1.921454 1.231883 -1.675890 14 1 0 -3.090378 -1.125332 -0.518156 15 6 0 2.582349 0.000470 0.218294 16 6 0 0.757214 -0.693923 -0.893549 17 6 0 0.753114 0.689612 -0.891471 18 1 0 3.504400 -0.003394 -0.389429 19 1 0 0.451708 -1.350951 -1.696012 20 1 0 0.443456 1.342536 -1.696024 21 1 0 2.826128 0.003779 1.284604 22 8 0 1.801251 1.145651 -0.095246 23 8 0 1.798273 -1.144017 -0.086928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9516611 0.9990178 0.9276874 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0792506302 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.017808 -0.001073 -0.005656 Ang= 2.14 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=164757679. 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) = -500.490557007 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 0.000079655 0.000038986 -0.000029448 2 6 -0.000055636 -0.000099660 0.000074197 3 6 0.000130157 0.000209189 -0.000196473 4 6 -0.000043839 -0.000181163 0.000149816 5 6 -0.000139071 0.000174216 -0.000002408 6 6 0.000071492 -0.000131973 0.000133395 7 1 0.000061713 -0.000007051 -0.000003466 8 1 0.000008057 -0.000000531 -0.000011398 9 1 -0.000022383 0.000008282 -0.000004162 10 1 -0.000043439 -0.000020557 -0.000024292 11 1 0.000097019 0.000065056 0.000031395 12 1 -0.000015911 -0.000095321 -0.000136757 13 1 -0.000089601 -0.000011925 0.000018807 14 1 -0.000025698 0.000036019 0.000068895 15 6 0.000015040 -0.000427049 -0.000227256 16 6 -0.000325022 -0.000303502 -0.000010144 17 6 0.000110768 0.000271575 -0.000051297 18 1 0.000000408 -0.000070222 -0.000020651 19 1 -0.000001866 -0.000079696 -0.000046246 20 1 -0.000039701 0.000019759 -0.000039253 21 1 -0.000005992 0.000040775 -0.000001803 22 8 -0.000209842 0.000264253 0.000197403 23 8 0.000443693 0.000300540 0.000131145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443693 RMS 0.000139162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335240 RMS 0.000060430 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 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00062 0.00070 0.00333 0.00482 Eigenvalues --- 0.01345 0.01443 0.01500 0.01601 0.02303 Eigenvalues --- 0.02380 0.02529 0.02835 0.03217 0.03526 Eigenvalues --- 0.03617 0.04080 0.04363 0.04647 0.05188 Eigenvalues --- 0.05190 0.05476 0.07198 0.07201 0.07503 Eigenvalues --- 0.07548 0.07938 0.08524 0.09187 0.09476 Eigenvalues --- 0.09538 0.10073 0.10656 0.10966 0.11803 Eigenvalues --- 0.11868 0.12644 0.14566 0.18597 0.18983 Eigenvalues --- 0.23170 0.25513 0.25805 0.25886 0.28657 Eigenvalues --- 0.29283 0.29886 0.30412 0.31512 0.31910 Eigenvalues --- 0.31974 0.32735 0.33958 0.35266 0.35274 Eigenvalues --- 0.35974 0.36064 0.37270 0.38793 0.39084 Eigenvalues --- 0.41561 0.41594 0.43840 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D82 1 -0.56353 -0.55950 0.17547 -0.17515 0.15358 D79 R21 D1 D29 D7 1 -0.15224 0.12382 0.11783 -0.11758 -0.11326 RFO step: Lambda0=2.063082248D-07 Lambda=-7.83852937D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02814570 RMS(Int)= 0.00059232 Iteration 2 RMS(Cart)= 0.00077467 RMS(Int)= 0.00016576 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00016576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61355 0.00003 0.00000 -0.00033 -0.00034 2.61321 R2 2.86278 -0.00009 0.00000 -0.00054 -0.00051 2.86227 R3 2.05764 0.00000 0.00000 0.00016 0.00016 2.05779 R4 4.33160 0.00007 0.00000 0.00907 0.00904 4.34065 R5 2.66698 0.00010 0.00000 0.00038 0.00037 2.66735 R6 2.05435 -0.00001 0.00000 -0.00020 -0.00020 2.05415 R7 2.61324 -0.00022 0.00000 -0.00079 -0.00078 2.61246 R8 2.05435 0.00001 0.00000 -0.00013 -0.00013 2.05422 R9 2.86254 -0.00012 0.00000 -0.00075 -0.00072 2.86182 R10 2.05790 -0.00001 0.00000 -0.00015 -0.00015 2.05775 R11 4.36789 0.00000 0.00000 -0.01735 -0.01737 4.35053 R12 2.94257 0.00016 0.00000 0.00125 0.00132 2.94389 R13 2.07615 -0.00003 0.00000 -0.00068 -0.00068 2.07547 R14 2.07619 0.00000 0.00000 0.00016 0.00016 2.07635 R15 2.07645 -0.00002 0.00000 -0.00028 -0.00028 2.07618 R16 2.07501 0.00000 0.00000 0.00050 0.00050 2.07551 R17 2.08686 0.00001 0.00000 0.00125 0.00125 2.08811 R18 2.06703 0.00000 0.00000 -0.00132 -0.00132 2.06571 R19 2.68571 -0.00034 0.00000 -0.00468 -0.00468 2.68103 R20 2.68433 0.00023 0.00000 0.00136 0.00139 2.68572 R21 2.61452 -0.00025 0.00000 -0.00040 -0.00049 2.61403 R22 2.04315 -0.00002 0.00000 0.00054 0.00054 2.04369 R23 2.63007 -0.00018 0.00000 0.00179 0.00182 2.63188 R24 2.04362 0.00001 0.00000 0.00020 0.00020 2.04382 R25 2.63245 0.00006 0.00000 0.00142 0.00138 2.63383 A1 2.09927 0.00003 0.00000 0.00673 0.00657 2.10583 A2 2.07723 0.00001 0.00000 -0.00036 -0.00037 2.07686 A3 1.70514 -0.00004 0.00000 -0.00688 -0.00680 1.69834 A4 2.02560 -0.00004 0.00000 -0.00225 -0.00213 2.02347 A5 1.65343 0.00001 0.00000 -0.00758 -0.00768 1.64575 A6 1.73084 0.00002 0.00000 0.00505 0.00509 1.73593 A7 2.06762 -0.00005 0.00000 0.00099 0.00092 2.06855 A8 2.09824 0.00002 0.00000 -0.00140 -0.00137 2.09687 A9 2.09036 0.00003 0.00000 -0.00008 -0.00005 2.09031 A10 2.07039 0.00002 0.00000 -0.00108 -0.00114 2.06925 A11 2.09028 0.00000 0.00000 -0.00036 -0.00033 2.08995 A12 2.09517 -0.00002 0.00000 0.00134 0.00137 2.09654 A13 2.11162 0.00004 0.00000 -0.00464 -0.00481 2.10681 A14 2.07671 0.00000 0.00000 0.00024 0.00022 2.07694 A15 1.69278 0.00001 0.00000 0.00309 0.00316 1.69595 A16 2.02274 -0.00004 0.00000 0.00083 0.00097 2.02371 A17 1.63351 0.00000 0.00000 0.01076 0.01066 1.64417 A18 1.74195 -0.00001 0.00000 -0.00515 -0.00511 1.73684 A19 1.96857 0.00001 0.00000 0.00096 0.00054 1.96911 A20 1.92085 -0.00002 0.00000 0.00156 0.00170 1.92255 A21 1.88964 -0.00004 0.00000 -0.00375 -0.00363 1.88601 A22 1.93701 0.00002 0.00000 -0.00013 -0.00001 1.93700 A23 1.90540 0.00004 0.00000 0.00027 0.00040 1.90580 A24 1.83702 -0.00002 0.00000 0.00097 0.00090 1.83792 A25 1.96940 -0.00007 0.00000 0.00009 -0.00033 1.96907 A26 1.88239 0.00001 0.00000 0.00363 0.00375 1.88615 A27 1.92582 -0.00001 0.00000 -0.00368 -0.00354 1.92227 A28 1.90437 0.00007 0.00000 0.00186 0.00199 1.90635 A29 1.93609 0.00003 0.00000 0.00024 0.00036 1.93645 A30 1.84032 -0.00004 0.00000 -0.00210 -0.00216 1.83816 A31 1.92879 0.00001 0.00000 0.00248 0.00247 1.93126 A32 1.91803 -0.00004 0.00000 0.00066 0.00085 1.91888 A33 1.91751 0.00007 0.00000 0.00131 0.00153 1.91904 A34 1.91252 0.00000 0.00000 0.00043 0.00062 1.91314 A35 1.91232 -0.00006 0.00000 -0.00190 -0.00173 1.91059 A36 1.87386 0.00002 0.00000 -0.00315 -0.00394 1.86992 A37 1.86421 0.00002 0.00000 0.00327 0.00314 1.86735 A38 1.53601 0.00004 0.00000 0.01015 0.01022 1.54623 A39 1.79568 -0.00012 0.00000 -0.01514 -0.01493 1.78075 A40 2.22429 -0.00006 0.00000 -0.00390 -0.00391 2.22038 A41 1.90153 0.00010 0.00000 -0.00014 -0.00035 1.90118 A42 2.03196 -0.00002 0.00000 0.00397 0.00415 2.03612 A43 1.87211 0.00002 0.00000 -0.00218 -0.00232 1.86979 A44 1.55354 0.00001 0.00000 -0.00527 -0.00524 1.54830 A45 1.77925 -0.00002 0.00000 0.00226 0.00253 1.78178 A46 2.21866 -0.00001 0.00000 0.00173 0.00176 2.22042 A47 1.90286 -0.00001 0.00000 -0.00316 -0.00342 1.89945 A48 2.02977 0.00001 0.00000 0.00490 0.00504 2.03481 A49 1.85026 -0.00001 0.00000 -0.00701 -0.00809 1.84216 A50 1.85132 -0.00013 0.00000 -0.01011 -0.01102 1.84030 D1 0.58838 0.00002 0.00000 -0.00652 -0.00660 0.58178 D2 -2.80111 0.00000 0.00000 -0.00873 -0.00881 -2.80992 D3 -2.99133 0.00001 0.00000 0.00342 0.00342 -2.98792 D4 -0.09764 0.00000 0.00000 0.00122 0.00121 -0.09643 D5 -1.15869 0.00002 0.00000 0.00507 0.00516 -1.15353 D6 1.73500 0.00001 0.00000 0.00286 0.00295 1.73795 D7 -0.59323 0.00001 0.00000 0.04035 0.04037 -0.55286 D8 1.51146 0.00006 0.00000 0.04521 0.04521 1.55667 D9 -2.76995 0.00002 0.00000 0.04280 0.04286 -2.72709 D10 2.97407 0.00000 0.00000 0.03032 0.03030 3.00437 D11 -1.20442 0.00006 0.00000 0.03518 0.03514 -1.16928 D12 0.79735 0.00002 0.00000 0.03277 0.03279 0.83014 D13 1.18300 -0.00002 0.00000 0.02899 0.02894 1.21193 D14 -2.99550 0.00003 0.00000 0.03385 0.03378 -2.96171 D15 -0.99373 -0.00001 0.00000 0.03144 0.03143 -0.96230 D16 0.97377 0.00001 0.00000 0.02147 0.02142 0.99518 D17 -3.06133 0.00001 0.00000 0.02079 0.02079 -3.04054 D18 -1.02461 0.00002 0.00000 0.02481 0.02498 -0.99963 D19 -1.14591 -0.00002 0.00000 0.01739 0.01744 -1.12848 D20 1.10218 -0.00002 0.00000 0.01672 0.01681 1.11899 D21 3.13890 -0.00001 0.00000 0.02074 0.02100 -3.12329 D22 3.08864 0.00002 0.00000 0.02052 0.02047 3.10911 D23 -0.94646 0.00001 0.00000 0.01984 0.01984 -0.92662 D24 1.09026 0.00003 0.00000 0.02386 0.02403 1.11429 D25 0.00946 0.00000 0.00000 -0.00979 -0.00980 -0.00033 D26 2.90216 -0.00002 0.00000 -0.01002 -0.01003 2.89213 D27 -2.88538 0.00001 0.00000 -0.00740 -0.00740 -2.89278 D28 0.00731 0.00000 0.00000 -0.00763 -0.00763 -0.00032 D29 -0.57328 -0.00002 0.00000 -0.00647 -0.00641 -0.57968 D30 2.98340 -0.00001 0.00000 0.00311 0.00311 2.98651 D31 1.14534 0.00000 0.00000 0.00723 0.00715 1.15248 D32 2.81794 0.00000 0.00000 -0.00600 -0.00593 2.81201 D33 0.09142 0.00001 0.00000 0.00359 0.00359 0.09502 D34 -1.74664 0.00002 0.00000 0.00770 0.00762 -1.73901 D35 0.50765 0.00004 0.00000 0.04000 0.03999 0.54764 D36 2.68116 0.00006 0.00000 0.04172 0.04167 2.72283 D37 -1.60277 0.00000 0.00000 0.04163 0.04164 -1.56114 D38 -3.03687 0.00004 0.00000 0.03061 0.03063 -3.00624 D39 -0.86336 0.00005 0.00000 0.03234 0.03231 -0.83105 D40 1.13589 0.00000 0.00000 0.03224 0.03228 1.16816 D41 -1.24407 0.00002 0.00000 0.03047 0.03052 -1.21355 D42 0.92945 0.00003 0.00000 0.03219 0.03220 0.96164 D43 2.92869 -0.00002 0.00000 0.03210 0.03216 2.96086 D44 -1.01851 -0.00002 0.00000 0.01948 0.01952 -0.99899 D45 3.01878 0.00002 0.00000 0.01933 0.01931 3.03809 D46 0.98256 0.00005 0.00000 0.01398 0.01384 0.99640 D47 1.10785 0.00003 0.00000 0.01718 0.01712 1.12497 D48 -1.13805 0.00007 0.00000 0.01703 0.01691 -1.12114 D49 3.10891 0.00009 0.00000 0.01168 0.01144 3.12035 D50 -3.13226 -0.00002 0.00000 0.01965 0.01969 -3.11257 D51 0.90503 0.00003 0.00000 0.01950 0.01948 0.92450 D52 -1.13119 0.00005 0.00000 0.01415 0.01401 -1.11719 D53 0.05586 -0.00001 0.00000 -0.05270 -0.05269 0.00317 D54 -2.03623 -0.00004 0.00000 -0.05861 -0.05858 -2.09481 D55 2.22696 -0.00006 0.00000 -0.05730 -0.05734 2.16962 D56 -2.10878 -0.00001 0.00000 -0.05537 -0.05533 -2.16411 D57 2.08231 -0.00003 0.00000 -0.06128 -0.06122 2.02110 D58 0.06232 -0.00005 0.00000 -0.05997 -0.05997 0.00235 D59 2.15727 -0.00002 0.00000 -0.05663 -0.05665 2.10062 D60 0.06518 -0.00005 0.00000 -0.06254 -0.06254 0.00264 D61 -1.95481 -0.00007 0.00000 -0.06123 -0.06129 -2.01611 D62 1.81515 0.00002 0.00000 -0.07414 -0.07429 1.74087 D63 -2.34543 0.00000 0.00000 -0.07036 -0.07027 -2.41569 D64 -0.26979 -0.00005 0.00000 -0.07422 -0.07427 -0.34406 D65 -1.80834 0.00007 0.00000 0.06949 0.06959 -1.73875 D66 2.35271 0.00006 0.00000 0.06679 0.06666 2.41937 D67 0.27694 0.00008 0.00000 0.06916 0.06914 0.34608 D68 0.02611 -0.00002 0.00000 -0.02390 -0.02391 0.00220 D69 -1.75886 -0.00006 0.00000 -0.01581 -0.01577 -1.77463 D70 1.94000 -0.00003 0.00000 -0.02378 -0.02365 1.91636 D71 1.78358 0.00001 0.00000 -0.00934 -0.00940 1.77418 D72 -0.00140 -0.00002 0.00000 -0.00125 -0.00125 -0.00265 D73 -2.58571 0.00000 0.00000 -0.00922 -0.00913 -2.59485 D74 -1.90229 0.00006 0.00000 -0.00800 -0.00810 -1.91040 D75 2.59592 0.00003 0.00000 0.00009 0.00004 2.59596 D76 0.01160 0.00005 0.00000 -0.00788 -0.00784 0.00376 D77 -2.15300 -0.00006 0.00000 -0.03416 -0.03394 -2.18694 D78 -0.17914 -0.00006 0.00000 -0.03765 -0.03751 -0.21665 D79 2.48550 -0.00004 0.00000 -0.03907 -0.03901 2.44648 D80 2.13626 0.00004 0.00000 0.04803 0.04780 2.18406 D81 0.16068 0.00002 0.00000 0.05063 0.05052 0.21121 D82 -2.49117 0.00005 0.00000 0.04440 0.04439 -2.44678 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.126206 0.001800 NO RMS Displacement 0.028198 0.001200 NO Predicted change in Energy=-4.328991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747929 -1.665151 0.045960 2 6 0 -1.065594 -1.003624 1.218032 3 6 0 -1.063481 0.407876 1.217059 4 6 0 -0.743660 1.067499 0.044970 5 6 0 0.258738 0.478317 -0.925337 6 6 0 0.258155 -1.079520 -0.923057 7 1 0 -0.886456 -2.744019 -0.005438 8 1 0 -1.530743 -1.542018 2.039832 9 1 0 -1.527387 0.948470 2.038164 10 1 0 -0.880356 2.146509 -0.007747 11 1 0 0.082377 0.870172 -1.936074 12 1 0 1.255776 -1.441263 -0.638515 13 1 0 0.083832 -1.473646 -1.933291 14 1 0 1.257652 0.839596 -0.644415 15 6 0 -4.440587 -0.301609 -0.146682 16 6 0 -2.575919 0.391804 -1.174204 17 6 0 -2.573923 -0.991478 -1.173871 18 1 0 -5.306466 -0.300999 -0.833144 19 1 0 -2.252822 1.046213 -1.972292 20 1 0 -2.251044 -1.645418 -1.972524 21 1 0 -4.773910 -0.301295 0.894384 22 8 0 -3.632711 -1.442678 -0.387763 23 8 0 -3.631635 0.842286 -0.385385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382853 0.000000 3 C 2.401768 1.411503 0.000000 4 C 2.732653 2.401930 1.382454 0.000000 5 C 2.559541 2.923018 2.518548 1.514408 0.000000 6 C 1.514649 2.518399 2.922185 2.559375 1.557839 7 H 1.088938 2.134933 3.385303 3.814524 3.541346 8 H 2.145573 1.087008 2.167343 3.377655 4.009516 9 H 3.377492 2.167151 1.087044 2.145045 3.491937 10 H 3.814339 3.385290 2.134603 1.088912 2.218642 11 H 3.323512 3.844130 3.386584 2.155414 1.098291 12 H 2.129193 3.004505 3.498774 3.280057 2.182003 13 H 2.155443 3.387172 3.844627 3.325007 2.203797 14 H 3.282184 3.501948 3.006514 2.128953 1.098758 15 C 3.941075 3.707539 3.710525 3.946955 4.826825 16 C 3.010218 3.154535 2.829463 2.302199 2.846875 17 C 2.296971 2.827791 3.155340 3.012444 3.200942 18 H 4.838800 4.762982 4.765371 4.843869 5.620260 19 H 3.699938 3.973602 3.463231 2.519399 2.779668 20 H 2.516748 3.463645 3.974892 3.701676 3.450487 21 H 4.334564 3.788089 3.791349 4.340278 5.408024 22 O 2.925675 3.059646 3.549781 3.851605 4.372937 23 O 3.845654 3.544418 3.058096 2.928536 3.944492 6 7 8 9 10 6 C 0.000000 7 H 2.218719 0.000000 8 H 3.491814 2.458259 0.000000 9 H 4.008708 4.268674 2.490491 0.000000 10 H 3.541365 4.890532 4.268585 2.457580 0.000000 11 H 2.204178 4.210507 4.922260 4.288594 2.504863 12 H 1.098667 2.585946 3.866313 4.541082 4.222918 13 H 1.098315 2.504381 4.289199 4.922918 4.212232 14 H 2.181661 4.224664 4.544492 3.868401 2.585429 15 C 4.825565 4.314761 3.845341 3.850062 4.322942 16 C 3.203099 3.748824 3.893852 3.424705 2.704542 17 C 2.844525 2.698921 3.423332 3.895613 3.751664 18 H 5.619536 5.117609 4.904100 4.907853 5.124649 19 H 3.453208 4.483451 4.828817 4.076710 2.636997 20 H 2.778075 2.634094 4.077808 4.830896 4.485293 21 H 5.406515 4.678554 3.656443 3.661974 4.686721 22 O 3.944269 3.062936 3.212686 4.004385 4.538958 23 O 4.371830 4.532322 3.997540 3.211343 3.068085 11 12 13 14 15 11 H 0.000000 12 H 2.898837 0.000000 13 H 2.343819 1.746696 0.000000 14 H 1.746594 2.280867 2.896574 0.000000 15 C 5.003218 5.830030 5.003599 5.832667 0.000000 16 C 2.806388 4.281236 3.336224 3.895826 2.239109 17 C 3.332059 3.893007 2.805862 4.279500 2.239525 18 H 5.623853 6.663415 5.625009 6.665149 1.104979 19 H 2.342105 4.502972 3.436737 3.758906 3.152109 20 H 3.431381 3.757532 2.341515 4.500013 3.151764 21 H 5.741720 6.325062 5.741760 6.328449 1.093125 22 O 4.642027 4.894914 4.025209 5.402804 1.418739 23 O 4.024835 5.400505 4.643732 4.896144 1.421224 16 17 18 19 20 16 C 0.000000 17 C 1.383284 0.000000 18 H 2.837637 2.838952 0.000000 19 H 1.081475 2.211960 3.526667 0.000000 20 H 2.212043 1.081543 3.527215 2.691632 0.000000 21 H 3.096870 3.097414 1.807752 4.048394 4.048540 22 O 2.258456 1.393765 2.074427 3.257208 2.112244 23 O 1.392733 2.259016 2.076691 2.112104 3.257869 21 22 23 21 H 0.000000 22 O 2.061308 0.000000 23 O 2.061644 2.284965 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100376 1.365761 0.289100 2 6 0 -0.814112 0.701478 1.467685 3 6 0 -0.817394 -0.710015 1.463649 4 6 0 -1.106932 -1.366876 0.282174 5 6 0 -2.083044 -0.774745 -0.712822 6 6 0 -2.081203 0.783082 -0.707207 7 1 0 -0.959636 2.444609 0.243652 8 1 0 -0.370215 1.237718 2.302543 9 1 0 -0.375635 -1.252757 2.295480 10 1 0 -0.969814 -2.445896 0.230760 11 1 0 -1.880574 -1.164627 -1.719421 12 1 0 -3.085634 1.145124 -0.448148 13 1 0 -1.880118 1.179179 -1.711681 14 1 0 -3.089286 -1.135715 -0.458957 15 6 0 2.594907 -0.000703 0.190433 16 6 0 0.757235 -0.690265 -0.887099 17 6 0 0.756402 0.693014 -0.883870 18 1 0 3.478486 -0.000646 -0.473091 19 1 0 0.454622 -1.342699 -1.694777 20 1 0 0.455129 1.348928 -1.689318 21 1 0 2.900818 -0.003512 1.239877 22 8 0 1.794596 1.141600 -0.069313 23 8 0 1.791524 -1.143361 -0.071834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9570036 0.9993268 0.9272569 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3276901720 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005514 0.000091 -0.001536 Ang= 0.66 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=164757679. 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) = -500.490564810 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.000005236 -0.000012780 0.000022042 2 6 0.000053302 0.000109687 -0.000004260 3 6 -0.000047349 -0.000188533 0.000184588 4 6 -0.000034707 0.000092508 -0.000139395 5 6 0.000105823 -0.000093121 0.000001136 6 6 -0.000095538 0.000077055 -0.000115162 7 1 0.000000636 -0.000000632 0.000011337 8 1 -0.000012711 0.000006244 0.000000514 9 1 0.000016303 -0.000003654 0.000002236 10 1 0.000007797 0.000012965 0.000000513 11 1 -0.000021652 -0.000034648 -0.000026523 12 1 0.000020095 0.000042652 0.000047061 13 1 0.000008872 0.000017798 -0.000011453 14 1 0.000000090 -0.000031293 0.000006888 15 6 -0.000046051 0.000765691 0.000566354 16 6 0.000713901 0.000445491 -0.000133969 17 6 0.000104465 -0.000366550 -0.000008293 18 1 0.000167539 0.000114062 -0.000004737 19 1 0.000028668 0.000099223 0.000045078 20 1 -0.000016763 -0.000022918 0.000008987 21 1 0.000023263 -0.000066937 0.000078728 22 8 -0.000016908 -0.000583191 -0.000238869 23 8 -0.000953838 -0.000379118 -0.000292803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953838 RMS 0.000227055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572442 RMS 0.000096779 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03883 0.00069 0.00221 0.00338 0.00500 Eigenvalues --- 0.01345 0.01444 0.01499 0.01602 0.02304 Eigenvalues --- 0.02383 0.02530 0.02834 0.03216 0.03530 Eigenvalues --- 0.03619 0.04080 0.04362 0.04647 0.05185 Eigenvalues --- 0.05189 0.05474 0.07162 0.07200 0.07503 Eigenvalues --- 0.07532 0.07943 0.08524 0.09183 0.09442 Eigenvalues --- 0.09545 0.10104 0.10657 0.10965 0.11803 Eigenvalues --- 0.11867 0.12622 0.14567 0.18589 0.18977 Eigenvalues --- 0.23000 0.25514 0.25678 0.25893 0.28661 Eigenvalues --- 0.29041 0.29883 0.30411 0.31511 0.31912 Eigenvalues --- 0.31930 0.32752 0.33967 0.35266 0.35273 Eigenvalues --- 0.35974 0.36065 0.37252 0.38792 0.39085 Eigenvalues --- 0.41558 0.41567 0.43840 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D82 1 -0.56209 -0.56125 -0.17538 0.17449 0.15439 D79 R21 D1 D29 D35 1 -0.15347 0.12348 0.11791 -0.11763 0.11235 RFO step: Lambda0=4.212407178D-07 Lambda=-4.75695266D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01181447 RMS(Int)= 0.00018206 Iteration 2 RMS(Cart)= 0.00021818 RMS(Int)= 0.00005888 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61321 0.00002 0.00000 -0.00009 -0.00009 2.61312 R2 2.86227 0.00005 0.00000 0.00005 0.00006 2.86234 R3 2.05779 0.00000 0.00000 -0.00004 -0.00004 2.05776 R4 4.34065 -0.00002 0.00000 0.00615 0.00614 4.34679 R5 2.66735 -0.00009 0.00000 -0.00011 -0.00013 2.66722 R6 2.05415 0.00000 0.00000 0.00015 0.00015 2.05429 R7 2.61246 0.00019 0.00000 0.00066 0.00065 2.61311 R8 2.05422 -0.00001 0.00000 0.00007 0.00007 2.05428 R9 2.86182 0.00008 0.00000 0.00046 0.00047 2.86229 R10 2.05775 0.00001 0.00000 0.00003 0.00003 2.05777 R11 4.35053 -0.00004 0.00000 0.00007 0.00006 4.35059 R12 2.94389 -0.00007 0.00000 -0.00064 -0.00060 2.94329 R13 2.07547 0.00001 0.00000 0.00010 0.00010 2.07557 R14 2.07635 -0.00001 0.00000 -0.00006 -0.00006 2.07629 R15 2.07618 0.00002 0.00000 0.00012 0.00012 2.07630 R16 2.07551 0.00000 0.00000 -0.00002 -0.00002 2.07549 R17 2.08811 -0.00013 0.00000 -0.00090 -0.00090 2.08721 R18 2.06571 0.00007 0.00000 0.00086 0.00086 2.06657 R19 2.68103 0.00057 0.00000 0.00317 0.00316 2.68419 R20 2.68572 -0.00040 0.00000 -0.00104 -0.00106 2.68467 R21 2.61403 0.00039 0.00000 0.00029 0.00029 2.61431 R22 2.04369 0.00004 0.00000 -0.00017 -0.00017 2.04352 R23 2.63188 0.00045 0.00000 -0.00001 -0.00001 2.63188 R24 2.04382 0.00000 0.00000 -0.00028 -0.00028 2.04354 R25 2.63383 0.00024 0.00000 -0.00165 -0.00164 2.63219 A1 2.10583 -0.00003 0.00000 -0.00030 -0.00031 2.10552 A2 2.07686 0.00000 0.00000 0.00021 0.00020 2.07706 A3 1.69834 0.00006 0.00000 0.00080 0.00082 1.69915 A4 2.02347 0.00003 0.00000 0.00038 0.00039 2.02386 A5 1.64575 -0.00004 0.00000 -0.00119 -0.00121 1.64455 A6 1.73593 -0.00002 0.00000 -0.00036 -0.00036 1.73557 A7 2.06855 0.00004 0.00000 0.00033 0.00034 2.06888 A8 2.09687 -0.00001 0.00000 -0.00008 -0.00008 2.09679 A9 2.09031 -0.00002 0.00000 -0.00005 -0.00006 2.09025 A10 2.06925 0.00000 0.00000 -0.00020 -0.00019 2.06906 A11 2.08995 0.00000 0.00000 0.00027 0.00026 2.09021 A12 2.09654 0.00001 0.00000 0.00005 0.00005 2.09659 A13 2.10681 -0.00005 0.00000 -0.00047 -0.00047 2.10634 A14 2.07694 0.00000 0.00000 0.00005 0.00004 2.07697 A15 1.69595 0.00005 0.00000 0.00192 0.00193 1.69788 A16 2.02371 0.00004 0.00000 -0.00008 -0.00006 2.02365 A17 1.64417 -0.00003 0.00000 -0.00083 -0.00084 1.64332 A18 1.73684 -0.00001 0.00000 0.00003 0.00004 1.73688 A19 1.96911 0.00000 0.00000 0.00012 0.00011 1.96922 A20 1.92255 0.00001 0.00000 0.00015 0.00016 1.92271 A21 1.88601 0.00001 0.00000 0.00011 0.00011 1.88613 A22 1.93700 -0.00001 0.00000 -0.00031 -0.00031 1.93669 A23 1.90580 -0.00003 0.00000 -0.00037 -0.00037 1.90543 A24 1.83792 0.00002 0.00000 0.00032 0.00032 1.83824 A25 1.96907 0.00005 0.00000 0.00022 0.00021 1.96928 A26 1.88615 -0.00002 0.00000 -0.00041 -0.00041 1.88573 A27 1.92227 0.00001 0.00000 0.00069 0.00069 1.92296 A28 1.90635 -0.00006 0.00000 -0.00093 -0.00093 1.90542 A29 1.93645 -0.00001 0.00000 0.00010 0.00011 1.93655 A30 1.83816 0.00002 0.00000 0.00030 0.00030 1.83846 A31 1.93126 0.00008 0.00000 -0.00130 -0.00131 1.92995 A32 1.91888 -0.00004 0.00000 -0.00105 -0.00097 1.91791 A33 1.91904 -0.00022 0.00000 -0.00128 -0.00120 1.91784 A34 1.91314 0.00002 0.00000 -0.00083 -0.00075 1.91240 A35 1.91059 0.00012 0.00000 0.00144 0.00152 1.91210 A36 1.86992 0.00004 0.00000 0.00316 0.00283 1.87276 A37 1.86735 -0.00002 0.00000 0.00066 0.00067 1.86801 A38 1.54623 -0.00002 0.00000 -0.00102 -0.00103 1.54520 A39 1.78075 0.00017 0.00000 0.00522 0.00528 1.78603 A40 2.22038 0.00008 0.00000 0.00066 0.00068 2.22106 A41 1.90118 -0.00016 0.00000 0.00054 0.00043 1.90161 A42 2.03612 0.00003 0.00000 -0.00367 -0.00360 2.03251 A43 1.86979 -0.00005 0.00000 -0.00106 -0.00106 1.86873 A44 1.54830 0.00001 0.00000 -0.00202 -0.00203 1.54626 A45 1.78178 0.00006 0.00000 0.00284 0.00292 1.78470 A46 2.22042 0.00000 0.00000 0.00043 0.00045 2.22088 A47 1.89945 -0.00001 0.00000 0.00227 0.00217 1.90161 A48 2.03481 0.00000 0.00000 -0.00253 -0.00248 2.03233 A49 1.84216 -0.00003 0.00000 0.00577 0.00538 1.84755 A50 1.84030 0.00024 0.00000 0.00753 0.00713 1.84743 D1 0.58178 -0.00002 0.00000 -0.00039 -0.00039 0.58139 D2 -2.80992 -0.00001 0.00000 0.00049 0.00049 -2.80944 D3 -2.98792 -0.00002 0.00000 0.00046 0.00047 -2.98745 D4 -0.09643 -0.00001 0.00000 0.00134 0.00134 -0.09509 D5 -1.15353 0.00000 0.00000 0.00059 0.00060 -1.15293 D6 1.73795 0.00000 0.00000 0.00147 0.00148 1.73943 D7 -0.55286 0.00002 0.00000 -0.00049 -0.00049 -0.55335 D8 1.55667 -0.00003 0.00000 -0.00181 -0.00181 1.55487 D9 -2.72709 -0.00001 0.00000 -0.00131 -0.00131 -2.72841 D10 3.00437 0.00003 0.00000 -0.00129 -0.00128 3.00309 D11 -1.16928 -0.00003 0.00000 -0.00260 -0.00260 -1.17188 D12 0.83014 0.00000 0.00000 -0.00211 -0.00210 0.82804 D13 1.21193 0.00006 0.00000 -0.00034 -0.00033 1.21160 D14 -2.96171 0.00001 0.00000 -0.00165 -0.00165 -2.96336 D15 -0.96230 0.00003 0.00000 -0.00116 -0.00116 -0.96345 D16 0.99518 0.00000 0.00000 -0.00079 -0.00081 0.99437 D17 -3.04054 -0.00001 0.00000 -0.00133 -0.00132 -3.04186 D18 -0.99963 0.00000 0.00000 -0.00415 -0.00409 -1.00372 D19 -1.12848 0.00002 0.00000 -0.00038 -0.00040 -1.12887 D20 1.11899 0.00001 0.00000 -0.00092 -0.00090 1.11808 D21 -3.12329 0.00002 0.00000 -0.00374 -0.00367 -3.12697 D22 3.10911 0.00000 0.00000 -0.00044 -0.00047 3.10864 D23 -0.92662 0.00000 0.00000 -0.00098 -0.00098 -0.92759 D24 1.11429 0.00000 0.00000 -0.00380 -0.00375 1.11054 D25 -0.00033 0.00000 0.00000 0.00109 0.00109 0.00075 D26 2.89213 0.00001 0.00000 0.00162 0.00161 2.89374 D27 -2.89278 -0.00001 0.00000 0.00021 0.00022 -2.89256 D28 -0.00032 0.00000 0.00000 0.00075 0.00074 0.00043 D29 -0.57968 0.00001 0.00000 -0.00086 -0.00087 -0.58055 D30 2.98651 0.00001 0.00000 0.00047 0.00046 2.98697 D31 1.15248 -0.00001 0.00000 -0.00075 -0.00077 1.15171 D32 2.81201 0.00000 0.00000 -0.00143 -0.00142 2.81058 D33 0.09502 0.00000 0.00000 -0.00010 -0.00010 0.09492 D34 -1.73901 -0.00002 0.00000 -0.00132 -0.00133 -1.74034 D35 0.54764 -0.00001 0.00000 0.00000 -0.00001 0.54763 D36 2.72283 -0.00001 0.00000 -0.00021 -0.00021 2.72262 D37 -1.56114 0.00002 0.00000 0.00032 0.00032 -1.56082 D38 -3.00624 -0.00001 0.00000 -0.00126 -0.00127 -3.00751 D39 -0.83105 -0.00002 0.00000 -0.00147 -0.00147 -0.83252 D40 1.16816 0.00001 0.00000 -0.00095 -0.00095 1.16722 D41 -1.21355 -0.00003 0.00000 -0.00167 -0.00167 -1.21522 D42 0.96164 -0.00004 0.00000 -0.00187 -0.00187 0.95977 D43 2.96086 -0.00001 0.00000 -0.00135 -0.00135 2.95951 D44 -0.99899 0.00006 0.00000 0.00042 0.00044 -0.99855 D45 3.03809 -0.00001 0.00000 -0.00005 -0.00005 3.03804 D46 0.99640 -0.00005 0.00000 0.00352 0.00346 0.99986 D47 1.12497 0.00001 0.00000 0.00010 0.00011 1.12508 D48 -1.12114 -0.00006 0.00000 -0.00037 -0.00038 -1.12152 D49 3.12035 -0.00009 0.00000 0.00320 0.00313 3.12348 D50 -3.11257 0.00005 0.00000 -0.00016 -0.00014 -3.11271 D51 0.92450 -0.00002 0.00000 -0.00063 -0.00062 0.92388 D52 -1.11719 -0.00006 0.00000 0.00294 0.00288 -1.11430 D53 0.00317 -0.00002 0.00000 0.00060 0.00060 0.00377 D54 -2.09481 0.00001 0.00000 0.00163 0.00163 -2.09318 D55 2.16962 0.00002 0.00000 0.00175 0.00175 2.17138 D56 -2.16411 -0.00003 0.00000 0.00055 0.00055 -2.16356 D57 2.02110 0.00000 0.00000 0.00158 0.00158 2.02268 D58 0.00235 0.00001 0.00000 0.00170 0.00170 0.00405 D59 2.10062 -0.00002 0.00000 0.00056 0.00056 2.10118 D60 0.00264 0.00001 0.00000 0.00159 0.00159 0.00423 D61 -2.01611 0.00002 0.00000 0.00171 0.00171 -2.01440 D62 1.74087 -0.00008 0.00000 0.04497 0.04491 1.78578 D63 -2.41569 0.00000 0.00000 0.04214 0.04218 -2.37351 D64 -0.34406 0.00018 0.00000 0.04523 0.04522 -0.29884 D65 -1.73875 -0.00006 0.00000 -0.04639 -0.04635 -1.78509 D66 2.41937 -0.00009 0.00000 -0.04488 -0.04493 2.37444 D67 0.34608 -0.00020 0.00000 -0.04650 -0.04650 0.29958 D68 0.00220 -0.00001 0.00000 0.00022 0.00022 0.00242 D69 -1.77463 0.00002 0.00000 0.00362 0.00362 -1.77101 D70 1.91636 0.00003 0.00000 0.00399 0.00404 1.92040 D71 1.77418 -0.00003 0.00000 -0.00029 -0.00028 1.77389 D72 -0.00265 0.00000 0.00000 0.00311 0.00312 0.00047 D73 -2.59485 0.00002 0.00000 0.00349 0.00354 -2.59131 D74 -1.91040 -0.00013 0.00000 -0.00633 -0.00635 -1.91675 D75 2.59596 -0.00010 0.00000 -0.00293 -0.00295 2.59301 D76 0.00376 -0.00009 0.00000 -0.00255 -0.00253 0.00123 D77 -2.18694 0.00015 0.00000 0.02648 0.02654 -2.16040 D78 -0.21665 0.00015 0.00000 0.02984 0.02990 -0.18675 D79 2.44648 0.00008 0.00000 0.02586 0.02591 2.47239 D80 2.18406 -0.00013 0.00000 -0.02535 -0.02538 2.15868 D81 0.21121 -0.00011 0.00000 -0.02633 -0.02637 0.18484 D82 -2.44678 -0.00009 0.00000 -0.02684 -0.02684 -2.47362 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.078683 0.001800 NO RMS Displacement 0.011800 0.001200 NO Predicted change in Energy=-2.398572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750476 -1.665635 0.045767 2 6 0 -1.072623 -1.003864 1.216418 3 6 0 -1.070482 0.407568 1.215628 4 6 0 -0.747244 1.067263 0.044111 5 6 0 0.258921 0.477837 -0.922533 6 6 0 0.259148 -1.079681 -0.919419 7 1 0 -0.889256 -2.744417 -0.006308 8 1 0 -1.540317 -1.542335 2.036823 9 1 0 -1.536198 0.948332 2.035643 10 1 0 -0.883295 2.146354 -0.008947 11 1 0 0.085863 0.868759 -1.934260 12 1 0 1.255883 -1.439795 -0.629514 13 1 0 0.090297 -1.474542 -1.930281 14 1 0 1.256757 0.839393 -0.638292 15 6 0 -4.435460 -0.300883 -0.139232 16 6 0 -2.573756 0.392502 -1.184231 17 6 0 -2.572877 -0.990932 -1.184944 18 1 0 -5.325307 -0.300337 -0.793526 19 1 0 -2.246057 1.047787 -1.979599 20 1 0 -2.243925 -1.644829 -1.980950 21 1 0 -4.732273 -0.301888 0.913300 22 8 0 -3.637526 -1.444442 -0.409696 23 8 0 -3.637894 0.843808 -0.407297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382803 0.000000 3 C 2.401906 1.411434 0.000000 4 C 2.732900 2.402029 1.382799 0.000000 5 C 2.559483 2.922936 2.518726 1.514658 0.000000 6 C 1.514683 2.518166 2.922028 2.559410 1.557520 7 H 1.088918 2.134996 3.385407 3.814658 3.541284 8 H 2.145543 1.087084 2.167309 3.377850 4.009506 9 H 3.377838 2.167279 1.087079 2.145412 3.492079 10 H 3.814695 3.385445 2.134947 1.088928 2.218840 11 H 3.323119 3.843902 3.386979 2.155788 1.098345 12 H 2.128963 3.003238 3.497038 3.278967 2.181079 13 H 2.155964 3.387571 3.845320 3.325728 2.203582 14 H 3.282086 3.501936 3.006582 2.129229 1.098724 15 C 3.933939 3.693324 3.696028 3.938068 4.822569 16 C 3.012171 3.156954 2.831852 2.302232 2.846019 17 C 2.300222 2.831514 3.158440 3.013251 3.200816 18 H 4.847425 4.756064 4.758294 4.850837 5.639662 19 H 3.701558 3.975015 3.464294 2.518377 2.777975 20 H 2.517619 3.464961 3.975855 3.700861 3.448216 21 H 4.297339 3.738675 3.742118 4.302386 5.374967 22 O 2.931114 3.068727 3.558277 3.855948 4.374980 23 O 3.852240 3.554006 3.068517 2.934205 3.947729 6 7 8 9 10 6 C 0.000000 7 H 2.218997 0.000000 8 H 3.491631 2.458306 0.000000 9 H 4.008552 4.269015 2.490671 0.000000 10 H 3.541389 4.890776 4.268874 2.458024 0.000000 11 H 2.203713 4.209857 4.922127 4.289236 2.505664 12 H 1.098730 2.586898 3.865048 4.538934 4.221570 13 H 1.098303 2.504750 4.289686 4.923855 4.213110 14 H 2.181078 4.224745 4.544502 3.868125 2.585353 15 C 4.822298 4.308606 3.828612 3.833580 4.315532 16 C 3.203559 3.750374 3.897022 3.428274 2.704616 17 C 2.845829 2.701568 3.427829 3.899696 3.752363 18 H 5.639978 5.125601 4.886674 4.890881 5.131601 19 H 3.453426 4.485041 4.830988 4.078720 2.635800 20 H 2.776980 2.635040 4.080205 4.833051 4.484773 21 H 5.373835 4.645471 3.604108 3.610762 4.653929 22 O 3.946763 3.066862 3.223868 4.015051 4.543149 23 O 4.375958 4.537748 4.008395 3.224284 3.072967 11 12 13 14 15 11 H 0.000000 12 H 2.898402 0.000000 13 H 2.343309 1.746938 0.000000 14 H 1.746823 2.279206 2.895542 0.000000 15 C 5.003254 5.824850 5.006776 5.826717 0.000000 16 C 2.804092 4.281490 3.337607 3.894944 2.244716 17 C 3.329988 3.894789 2.807472 4.279605 2.244749 18 H 5.652328 6.681117 5.656830 6.681814 1.104504 19 H 2.339221 4.502708 3.438477 3.756626 3.162175 20 H 3.427567 3.757270 2.340973 4.497652 3.162427 21 H 5.717818 6.287536 5.719986 6.291140 1.093582 22 O 4.640993 4.898346 4.026133 5.405753 1.420414 23 O 4.024749 5.404931 4.646895 4.900101 1.420665 16 17 18 19 20 16 C 0.000000 17 C 1.383435 0.000000 18 H 2.864212 2.864611 0.000000 19 H 1.081386 2.212389 3.564546 0.000000 20 H 2.212300 1.081396 3.565466 2.692618 0.000000 21 H 3.088853 3.088754 1.806916 4.046203 4.046239 22 O 2.259619 1.392896 2.074826 3.257605 2.109767 23 O 1.392729 2.259484 2.074994 2.109728 3.257737 21 22 23 21 H 0.000000 22 O 2.062576 0.000000 23 O 2.062586 2.288251 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100804 1.366036 0.289429 2 6 0 -0.812576 0.702742 1.468035 3 6 0 -0.815295 -0.708687 1.465508 4 6 0 -1.105153 -1.366856 0.284437 5 6 0 -2.082988 -0.775832 -0.709906 6 6 0 -2.082640 0.781681 -0.704951 7 1 0 -0.960130 2.444814 0.242628 8 1 0 -0.368324 1.240034 2.302127 9 1 0 -0.373470 -1.250628 2.297873 10 1 0 -0.968099 -2.445947 0.234014 11 1 0 -1.881212 -1.165645 -1.716730 12 1 0 -3.087110 1.141914 -0.443264 13 1 0 -1.884758 1.177651 -1.710097 14 1 0 -3.088705 -1.137262 -0.454769 15 6 0 2.587383 -0.000194 0.208350 16 6 0 0.756054 -0.691495 -0.890326 17 6 0 0.755786 0.691940 -0.889421 18 1 0 3.495591 -0.000382 -0.420209 19 1 0 0.450973 -1.345694 -1.695524 20 1 0 0.450030 1.346923 -1.693739 21 1 0 2.853951 -0.000562 1.268946 22 8 0 1.798005 1.144049 -0.083483 23 8 0 1.797327 -1.144203 -0.083790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532982 0.9988813 0.9272880 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1183892145 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000486 -0.000008 -0.000200 Ang= 0.06 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=164757679. 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) = -500.490586291 A.U. after 11 cycles NFock= 11 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 -0.000001684 0.000033490 -0.000007374 2 6 0.000012483 -0.000018481 0.000010418 3 6 0.000004387 0.000023168 -0.000035312 4 6 -0.000006159 -0.000043443 0.000041152 5 6 -0.000022135 0.000059802 0.000009563 6 6 -0.000001169 -0.000064336 0.000013262 7 1 0.000013867 -0.000001597 0.000007544 8 1 -0.000002735 0.000002424 -0.000004520 9 1 -0.000003951 0.000001955 -0.000001482 10 1 -0.000006304 -0.000001245 -0.000004380 11 1 0.000001332 0.000012041 0.000007892 12 1 -0.000008696 -0.000022615 -0.000016716 13 1 -0.000003112 -0.000012879 0.000004350 14 1 -0.000008971 0.000022840 -0.000007620 15 6 -0.000014407 0.000069968 -0.000022909 16 6 0.000002028 -0.000042769 -0.000054453 17 6 -0.000012272 0.000051390 0.000002351 18 1 -0.000009251 0.000004044 0.000002093 19 1 0.000018989 -0.000003303 0.000000368 20 1 -0.000014482 0.000011997 -0.000017898 21 1 0.000001750 -0.000003418 0.000006942 22 8 0.000052671 -0.000038466 0.000032173 23 8 0.000007820 -0.000040568 0.000034557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069968 RMS 0.000024259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071068 RMS 0.000012655 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 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03876 0.00051 0.00241 0.00338 0.00522 Eigenvalues --- 0.01345 0.01445 0.01499 0.01602 0.02305 Eigenvalues --- 0.02395 0.02532 0.02834 0.03215 0.03536 Eigenvalues --- 0.03623 0.04080 0.04363 0.04646 0.05183 Eigenvalues --- 0.05189 0.05473 0.07136 0.07201 0.07504 Eigenvalues --- 0.07522 0.07943 0.08524 0.09169 0.09479 Eigenvalues --- 0.09556 0.10121 0.10657 0.10971 0.11803 Eigenvalues --- 0.11867 0.12643 0.14569 0.18599 0.18979 Eigenvalues --- 0.23091 0.25516 0.25772 0.25893 0.28658 Eigenvalues --- 0.29215 0.29885 0.30412 0.31512 0.31911 Eigenvalues --- 0.31962 0.32754 0.33968 0.35266 0.35274 Eigenvalues --- 0.35974 0.36065 0.37355 0.38793 0.39101 Eigenvalues --- 0.41571 0.41586 0.43840 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D82 1 -0.56288 -0.56107 -0.17557 0.17404 0.15494 D79 R21 D1 D29 D69 1 -0.15364 0.12339 0.11751 -0.11743 -0.11189 RFO step: Lambda0=3.635520100D-09 Lambda=-6.39928009D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236958 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61312 0.00000 0.00000 -0.00007 -0.00007 2.61305 R2 2.86234 -0.00003 0.00000 -0.00012 -0.00012 2.86221 R3 2.05776 0.00000 0.00000 0.00002 0.00002 2.05778 R4 4.34679 0.00001 0.00000 0.00159 0.00159 4.34838 R5 2.66722 0.00001 0.00000 0.00001 0.00001 2.66724 R6 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R7 2.61311 -0.00004 0.00000 -0.00007 -0.00007 2.61304 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.86229 -0.00003 0.00000 -0.00005 -0.00005 2.86224 R10 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05777 R11 4.35059 -0.00002 0.00000 -0.00212 -0.00212 4.34847 R12 2.94329 0.00007 0.00000 0.00028 0.00028 2.94357 R13 2.07557 0.00000 0.00000 -0.00006 -0.00006 2.07551 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R16 2.07549 0.00000 0.00000 0.00005 0.00005 2.07554 R17 2.08721 0.00001 0.00000 0.00004 0.00004 2.08725 R18 2.06657 0.00000 0.00000 -0.00002 -0.00002 2.06655 R19 2.68419 0.00004 0.00000 0.00043 0.00043 2.68462 R20 2.68467 -0.00004 0.00000 -0.00048 -0.00048 2.68419 R21 2.61431 -0.00005 0.00000 -0.00008 -0.00008 2.61424 R22 2.04352 0.00000 0.00000 0.00003 0.00003 2.04355 R23 2.63188 0.00000 0.00000 0.00038 0.00038 2.63226 R24 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R25 2.63219 0.00000 0.00000 -0.00011 -0.00011 2.63208 A1 2.10552 0.00001 0.00000 0.00071 0.00071 2.10623 A2 2.07706 0.00000 0.00000 -0.00013 -0.00013 2.07693 A3 1.69915 0.00000 0.00000 -0.00070 -0.00070 1.69845 A4 2.02386 -0.00001 0.00000 -0.00023 -0.00023 2.02363 A5 1.64455 0.00000 0.00000 -0.00081 -0.00081 1.64374 A6 1.73557 0.00001 0.00000 0.00072 0.00072 1.73629 A7 2.06888 0.00000 0.00000 0.00008 0.00008 2.06896 A8 2.09679 0.00000 0.00000 -0.00015 -0.00015 2.09664 A9 2.09025 0.00000 0.00000 -0.00003 -0.00003 2.09023 A10 2.06906 0.00000 0.00000 -0.00016 -0.00016 2.06890 A11 2.09021 0.00000 0.00000 0.00005 0.00005 2.09026 A12 2.09659 0.00000 0.00000 0.00013 0.00013 2.09672 A13 2.10634 0.00001 0.00000 -0.00043 -0.00043 2.10592 A14 2.07697 0.00000 0.00000 0.00002 0.00002 2.07699 A15 1.69788 0.00000 0.00000 0.00074 0.00074 1.69862 A16 2.02365 -0.00001 0.00000 0.00006 0.00006 2.02371 A17 1.64332 -0.00001 0.00000 0.00076 0.00076 1.64408 A18 1.73688 0.00000 0.00000 -0.00070 -0.00070 1.73618 A19 1.96922 0.00000 0.00000 -0.00002 -0.00003 1.96920 A20 1.92271 -0.00001 0.00000 0.00008 0.00009 1.92279 A21 1.88613 -0.00001 0.00000 -0.00027 -0.00027 1.88586 A22 1.93669 0.00001 0.00000 -0.00002 -0.00002 1.93667 A23 1.90543 0.00002 0.00000 0.00020 0.00020 1.90563 A24 1.83824 -0.00001 0.00000 0.00003 0.00003 1.83827 A25 1.96928 -0.00002 0.00000 -0.00014 -0.00014 1.96914 A26 1.88573 0.00000 0.00000 0.00033 0.00033 1.88607 A27 1.92296 0.00000 0.00000 -0.00029 -0.00029 1.92268 A28 1.90542 0.00002 0.00000 0.00023 0.00023 1.90565 A29 1.93655 0.00002 0.00000 0.00014 0.00014 1.93669 A30 1.83846 -0.00001 0.00000 -0.00027 -0.00027 1.83819 A31 1.92995 0.00000 0.00000 0.00013 0.00013 1.93008 A32 1.91791 0.00001 0.00000 0.00003 0.00003 1.91794 A33 1.91784 0.00001 0.00000 0.00004 0.00004 1.91788 A34 1.91240 -0.00001 0.00000 -0.00032 -0.00032 1.91208 A35 1.91210 0.00000 0.00000 0.00027 0.00027 1.91237 A36 1.87276 -0.00002 0.00000 -0.00015 -0.00015 1.87261 A37 1.86801 0.00001 0.00000 0.00036 0.00036 1.86837 A38 1.54520 0.00000 0.00000 0.00093 0.00093 1.54613 A39 1.78603 -0.00003 0.00000 -0.00117 -0.00117 1.78486 A40 2.22106 0.00000 0.00000 -0.00012 -0.00012 2.22094 A41 1.90161 0.00000 0.00000 -0.00008 -0.00008 1.90153 A42 2.03251 0.00000 0.00000 0.00005 0.00005 2.03256 A43 1.86873 0.00000 0.00000 -0.00036 -0.00036 1.86837 A44 1.54626 0.00001 0.00000 -0.00042 -0.00042 1.54585 A45 1.78470 -0.00002 0.00000 0.00032 0.00032 1.78502 A46 2.22088 -0.00001 0.00000 -0.00002 -0.00002 2.22086 A47 1.90161 0.00001 0.00000 -0.00003 -0.00003 1.90158 A48 2.03233 0.00000 0.00000 0.00034 0.00034 2.03267 A49 1.84755 -0.00001 0.00000 -0.00040 -0.00040 1.84714 A50 1.84743 0.00001 0.00000 -0.00015 -0.00015 1.84727 D1 0.58139 0.00001 0.00000 -0.00051 -0.00051 0.58088 D2 -2.80944 0.00000 0.00000 -0.00096 -0.00096 -2.81040 D3 -2.98745 0.00000 0.00000 0.00034 0.00034 -2.98711 D4 -0.09509 -0.00001 0.00000 -0.00011 -0.00011 -0.09520 D5 -1.15293 0.00001 0.00000 0.00072 0.00072 -1.15221 D6 1.73943 0.00000 0.00000 0.00027 0.00027 1.73970 D7 -0.55335 0.00000 0.00000 0.00396 0.00396 -0.54940 D8 1.55487 0.00001 0.00000 0.00439 0.00439 1.55925 D9 -2.72841 0.00000 0.00000 0.00410 0.00410 -2.72431 D10 3.00309 0.00000 0.00000 0.00311 0.00311 3.00620 D11 -1.17188 0.00001 0.00000 0.00354 0.00354 -1.16834 D12 0.82804 0.00000 0.00000 0.00325 0.00325 0.83129 D13 1.21160 0.00000 0.00000 0.00276 0.00276 1.21436 D14 -2.96336 0.00001 0.00000 0.00319 0.00319 -2.96017 D15 -0.96345 -0.00001 0.00000 0.00290 0.00290 -0.96055 D16 0.99437 0.00000 0.00000 0.00283 0.00283 0.99720 D17 -3.04186 0.00000 0.00000 0.00258 0.00258 -3.03928 D18 -1.00372 0.00000 0.00000 0.00286 0.00286 -1.00087 D19 -1.12887 -0.00001 0.00000 0.00238 0.00238 -1.12649 D20 1.11808 -0.00001 0.00000 0.00213 0.00213 1.12021 D21 -3.12697 -0.00001 0.00000 0.00241 0.00241 -3.12455 D22 3.10864 0.00000 0.00000 0.00268 0.00268 3.11132 D23 -0.92759 0.00000 0.00000 0.00243 0.00243 -0.92516 D24 1.11054 0.00000 0.00000 0.00271 0.00271 1.11325 D25 0.00075 0.00000 0.00000 -0.00112 -0.00112 -0.00037 D26 2.89374 -0.00001 0.00000 -0.00101 -0.00101 2.89273 D27 -2.89256 0.00000 0.00000 -0.00066 -0.00066 -2.89322 D28 0.00043 0.00000 0.00000 -0.00054 -0.00054 -0.00011 D29 -0.58055 0.00000 0.00000 -0.00053 -0.00053 -0.58108 D30 2.98697 0.00000 0.00000 0.00037 0.00037 2.98734 D31 1.15171 0.00000 0.00000 0.00074 0.00073 1.15245 D32 2.81058 0.00000 0.00000 -0.00063 -0.00063 2.80995 D33 0.09492 0.00000 0.00000 0.00027 0.00027 0.09519 D34 -1.74034 0.00000 0.00000 0.00063 0.00063 -1.73971 D35 0.54763 0.00000 0.00000 0.00395 0.00395 0.55159 D36 2.72262 0.00000 0.00000 0.00397 0.00397 2.72659 D37 -1.56082 -0.00001 0.00000 0.00390 0.00390 -1.55692 D38 -3.00751 0.00001 0.00000 0.00307 0.00307 -3.00444 D39 -0.83252 0.00001 0.00000 0.00309 0.00309 -0.82943 D40 1.16722 -0.00001 0.00000 0.00302 0.00302 1.17024 D41 -1.21522 0.00000 0.00000 0.00269 0.00270 -1.21252 D42 0.95977 0.00000 0.00000 0.00271 0.00271 0.96248 D43 2.95951 -0.00002 0.00000 0.00264 0.00264 2.96215 D44 -0.99855 0.00001 0.00000 0.00275 0.00275 -0.99580 D45 3.03804 0.00000 0.00000 0.00245 0.00245 3.04049 D46 0.99986 0.00000 0.00000 0.00228 0.00228 1.00214 D47 1.12508 0.00002 0.00000 0.00258 0.00258 1.12766 D48 -1.12152 0.00001 0.00000 0.00229 0.00229 -1.11923 D49 3.12348 0.00001 0.00000 0.00212 0.00212 3.12560 D50 -3.11271 0.00001 0.00000 0.00270 0.00270 -3.11000 D51 0.92388 0.00000 0.00000 0.00241 0.00241 0.92629 D52 -1.11430 0.00000 0.00000 0.00224 0.00224 -1.11207 D53 0.00377 0.00000 0.00000 -0.00524 -0.00524 -0.00147 D54 -2.09318 0.00000 0.00000 -0.00573 -0.00573 -2.09891 D55 2.17138 -0.00001 0.00000 -0.00561 -0.00561 2.16576 D56 -2.16356 0.00000 0.00000 -0.00531 -0.00531 -2.16887 D57 2.02268 0.00000 0.00000 -0.00580 -0.00580 2.01687 D58 0.00405 0.00000 0.00000 -0.00569 -0.00569 -0.00164 D59 2.10118 0.00000 0.00000 -0.00545 -0.00545 2.09573 D60 0.00423 0.00000 0.00000 -0.00594 -0.00594 -0.00171 D61 -2.01440 -0.00001 0.00000 -0.00583 -0.00583 -2.02022 D62 1.78578 0.00000 0.00000 -0.00282 -0.00282 1.78296 D63 -2.37351 0.00000 0.00000 -0.00285 -0.00285 -2.37636 D64 -0.29884 -0.00001 0.00000 -0.00279 -0.00279 -0.30163 D65 -1.78509 0.00000 0.00000 0.00175 0.00175 -1.78335 D66 2.37444 0.00000 0.00000 0.00139 0.00139 2.37583 D67 0.29958 0.00001 0.00000 0.00171 0.00171 0.30129 D68 0.00242 -0.00001 0.00000 -0.00322 -0.00322 -0.00080 D69 -1.77101 -0.00002 0.00000 -0.00235 -0.00235 -1.77336 D70 1.92040 -0.00003 0.00000 -0.00303 -0.00303 1.91736 D71 1.77389 0.00000 0.00000 -0.00172 -0.00172 1.77217 D72 0.00047 -0.00001 0.00000 -0.00086 -0.00086 -0.00039 D73 -2.59131 -0.00002 0.00000 -0.00154 -0.00154 -2.59285 D74 -1.91675 0.00002 0.00000 -0.00201 -0.00201 -1.91876 D75 2.59301 0.00001 0.00000 -0.00114 -0.00114 2.59187 D76 0.00123 0.00000 0.00000 -0.00182 -0.00183 -0.00059 D77 -2.16040 -0.00001 0.00000 0.00019 0.00019 -2.16021 D78 -0.18675 -0.00001 0.00000 0.00002 0.00002 -0.18673 D79 2.47239 0.00000 0.00000 -0.00029 -0.00029 2.47210 D80 2.15868 0.00000 0.00000 0.00252 0.00252 2.16120 D81 0.18484 0.00001 0.00000 0.00279 0.00279 0.18763 D82 -2.47362 0.00000 0.00000 0.00230 0.00230 -2.47132 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.010490 0.001800 NO RMS Displacement 0.002369 0.001200 NO Predicted change in Energy=-3.181606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748678 -1.665983 0.045934 2 6 0 -1.071160 -1.004521 1.216626 3 6 0 -1.071479 0.406919 1.215626 4 6 0 -0.748851 1.066789 0.044083 5 6 0 0.259314 0.478616 -0.921197 6 6 0 0.258613 -1.079052 -0.920992 7 1 0 -0.885988 -2.744981 -0.005781 8 1 0 -1.537746 -1.543655 2.037215 9 1 0 -1.538395 0.947038 2.035383 10 1 0 -0.886379 2.145675 -0.009266 11 1 0 0.089037 0.871494 -1.932604 12 1 0 1.255990 -1.440541 -0.635065 13 1 0 0.086322 -1.472073 -1.932019 14 1 0 1.256537 0.839257 -0.633654 15 6 0 -4.435512 -0.298789 -0.139462 16 6 0 -2.573059 0.391106 -1.185073 17 6 0 -2.573451 -0.992287 -1.183383 18 1 0 -5.324266 -0.299637 -0.795272 19 1 0 -2.244727 1.044611 -1.981664 20 1 0 -2.245778 -1.647860 -1.978549 21 1 0 -4.733967 -0.297386 0.912593 22 8 0 -3.637286 -1.443409 -0.405731 23 8 0 -3.637188 0.844693 -0.409090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382768 0.000000 3 C 2.401938 1.411441 0.000000 4 C 2.732773 2.401888 1.382761 0.000000 5 C 2.559433 2.922353 2.518365 1.514632 0.000000 6 C 1.514619 2.518584 2.922737 2.559490 1.557669 7 H 1.088928 2.134894 3.385368 3.814562 3.541368 8 H 2.145412 1.087075 2.167292 3.377772 4.008891 9 H 3.377787 2.167315 1.087079 2.145460 3.491783 10 H 3.814545 3.385364 2.134922 1.088924 2.218855 11 H 3.324932 3.844885 3.387326 2.155803 1.098313 12 H 2.129149 3.005745 3.500754 3.281361 2.181375 13 H 2.155719 3.387084 3.844318 3.323900 2.203832 14 H 3.280085 3.498747 3.004399 2.129009 1.098725 15 C 3.936539 3.695389 3.694726 3.935728 4.822537 16 C 3.012534 3.157789 2.831668 2.301110 2.845984 17 C 2.301061 2.831443 3.157363 3.012578 3.202632 18 H 4.848766 4.757468 4.757008 4.848304 5.638963 19 H 3.700898 3.975584 3.464942 2.518291 2.777619 20 H 2.517970 3.464500 3.975406 3.701506 3.451866 21 H 4.301940 3.742810 3.741883 4.300747 5.375669 22 O 2.932166 3.067518 3.554698 3.853113 4.375314 23 O 3.854093 3.556268 3.068258 2.932095 3.947023 6 7 8 9 10 6 C 0.000000 7 H 2.218793 0.000000 8 H 3.491955 2.458008 0.000000 9 H 4.009294 4.268840 2.490694 0.000000 10 H 3.541344 4.890658 4.268901 2.458139 0.000000 11 H 2.203802 4.212151 4.923294 4.289425 2.504836 12 H 1.098722 2.585659 3.867386 4.543173 4.224016 13 H 1.098328 2.505210 4.289235 4.922610 4.210846 14 H 2.181359 4.222725 4.540906 3.866138 2.586248 15 C 4.822283 4.312870 3.832057 3.830838 4.311462 16 C 3.201479 3.751263 3.898501 3.427963 2.702948 17 C 2.845516 2.703000 3.427673 3.897791 3.751209 18 H 5.638424 5.128480 4.889611 4.888724 5.127592 19 H 3.449882 4.484562 4.832219 4.079841 2.635870 20 H 2.777398 2.635245 4.079036 4.831723 4.485193 21 H 5.375769 4.651997 3.610234 3.608452 4.649979 22 O 3.946679 3.069803 3.222748 4.009815 4.539405 23 O 4.374940 4.540651 4.012015 3.223485 3.069099 11 12 13 14 15 11 H 0.000000 12 H 2.896703 0.000000 13 H 2.343568 1.746771 0.000000 14 H 1.746816 2.279798 2.897827 0.000000 15 C 5.005643 5.826012 5.003682 5.825701 0.000000 16 C 2.806480 4.280076 3.331916 3.894959 2.244546 17 C 3.335244 3.894380 2.804468 4.280837 2.244545 18 H 5.654106 6.680351 5.651659 6.680581 1.104523 19 H 2.340690 4.499370 3.430736 3.757413 3.161957 20 H 3.435203 3.756369 2.339178 4.501189 3.161831 21 H 5.720384 6.291393 5.718994 6.290387 1.093571 22 O 4.644954 4.898648 4.024379 5.404814 1.420641 23 O 4.025737 5.405233 4.642331 4.898878 1.420412 16 17 18 19 20 16 C 0.000000 17 C 1.383394 0.000000 18 H 2.863251 2.863106 0.000000 19 H 1.081402 2.212299 3.563438 0.000000 20 H 2.212261 1.081404 3.562996 2.692474 0.000000 21 H 3.089295 3.089310 1.807004 4.046480 4.046427 22 O 2.259512 1.392838 2.075056 3.257765 2.109942 23 O 1.392932 2.259549 2.074815 2.109954 3.257613 21 22 23 21 H 0.000000 22 O 2.062536 0.000000 23 O 2.062550 2.288104 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103289 1.366466 0.286235 2 6 0 -0.814148 0.706464 1.466423 3 6 0 -0.813528 -0.704976 1.467113 4 6 0 -1.102534 -1.366307 0.287644 5 6 0 -2.082916 -0.779507 -0.706654 6 6 0 -2.082522 0.778160 -0.708285 7 1 0 -0.964770 2.445433 0.237166 8 1 0 -0.371225 1.246676 2.299323 9 1 0 -0.370042 -1.244017 2.300477 10 1 0 -0.963335 -2.445225 0.239519 11 1 0 -1.883829 -1.173545 -1.712333 12 1 0 -3.087707 1.139761 -0.451307 13 1 0 -1.881585 1.170021 -1.714463 14 1 0 -3.087853 -1.140034 -0.447197 15 6 0 2.587594 -0.000110 0.207534 16 6 0 0.755806 -0.691666 -0.889868 17 6 0 0.755882 0.691728 -0.889815 18 1 0 3.494663 0.000163 -0.422701 19 1 0 0.450419 -1.346190 -1.694708 20 1 0 0.450860 1.346284 -1.694771 21 1 0 2.855968 -0.000199 1.267663 22 8 0 1.797053 1.144012 -0.082721 23 8 0 1.797493 -1.144092 -0.083356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534094 0.9989991 0.9273856 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1380538315 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001052 -0.000018 -0.000287 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586499 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 0.000001381 -0.000007863 0.000004690 2 6 -0.000002200 0.000001455 0.000000467 3 6 -0.000003283 -0.000003203 0.000000004 4 6 0.000001068 0.000004670 -0.000002529 5 6 -0.000003153 -0.000001433 -0.000002857 6 6 0.000001318 0.000005761 -0.000004053 7 1 0.000000244 -0.000000584 0.000000767 8 1 0.000001661 -0.000000999 0.000000996 9 1 0.000000091 -0.000001666 -0.000000792 10 1 0.000000010 0.000000394 0.000001043 11 1 -0.000003293 -0.000002411 -0.000002232 12 1 0.000000226 0.000002983 0.000002094 13 1 0.000000341 0.000000840 -0.000002075 14 1 0.000001047 -0.000000888 -0.000002929 15 6 0.000008046 -0.000076509 -0.000011850 16 6 -0.000039183 0.000001415 0.000010635 17 6 0.000004136 -0.000002614 -0.000002358 18 1 -0.000006803 -0.000010369 0.000006249 19 1 -0.000005993 -0.000003028 -0.000001273 20 1 0.000006276 -0.000001710 0.000003421 21 1 0.000002327 0.000008354 0.000000367 22 8 -0.000034040 0.000048363 -0.000001390 23 8 0.000069773 0.000039040 0.000003604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076509 RMS 0.000016280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050070 RMS 0.000006895 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03874 0.00052 0.00239 0.00338 0.00538 Eigenvalues --- 0.01346 0.01445 0.01499 0.01602 0.02304 Eigenvalues --- 0.02401 0.02533 0.02832 0.03213 0.03535 Eigenvalues --- 0.03625 0.04080 0.04363 0.04644 0.05180 Eigenvalues --- 0.05190 0.05473 0.07105 0.07200 0.07504 Eigenvalues --- 0.07514 0.07943 0.08524 0.09160 0.09498 Eigenvalues --- 0.09557 0.10121 0.10657 0.10973 0.11804 Eigenvalues --- 0.11867 0.12646 0.14570 0.18600 0.18977 Eigenvalues --- 0.23098 0.25515 0.25761 0.25893 0.28657 Eigenvalues --- 0.29218 0.29885 0.30412 0.31512 0.31911 Eigenvalues --- 0.31951 0.32754 0.33969 0.35266 0.35274 Eigenvalues --- 0.35974 0.36065 0.37369 0.38793 0.39104 Eigenvalues --- 0.41573 0.41581 0.43840 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D82 1 -0.56454 -0.55952 -0.17503 0.17456 0.15440 D79 R21 D29 D1 D71 1 -0.15430 0.12335 -0.11766 0.11707 0.11197 RFO step: Lambda0=1.589176846D-10 Lambda=-8.41474395D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045071 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.86221 0.00000 0.00000 0.00002 0.00002 2.86224 R3 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R4 4.34838 0.00000 0.00000 -0.00001 -0.00001 4.34836 R5 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R6 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R7 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 4.34847 -0.00001 0.00000 -0.00010 -0.00010 4.34836 R12 2.94357 0.00000 0.00000 -0.00002 -0.00002 2.94355 R13 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R17 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R18 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R19 2.68462 -0.00005 0.00000 -0.00028 -0.00028 2.68434 R20 2.68419 0.00004 0.00000 0.00027 0.00027 2.68446 R21 2.61424 0.00000 0.00000 0.00001 0.00001 2.61424 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63226 -0.00003 0.00000 -0.00014 -0.00014 2.63212 R24 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R25 2.63208 0.00000 0.00000 0.00004 0.00004 2.63212 A1 2.10623 0.00000 0.00000 -0.00011 -0.00011 2.10612 A2 2.07693 0.00000 0.00000 0.00003 0.00003 2.07696 A3 1.69845 0.00000 0.00000 0.00005 0.00005 1.69850 A4 2.02363 0.00000 0.00000 0.00004 0.00004 2.02367 A5 1.64374 0.00000 0.00000 0.00009 0.00009 1.64383 A6 1.73629 0.00000 0.00000 -0.00005 -0.00005 1.73623 A7 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06895 A8 2.09664 0.00000 0.00000 0.00003 0.00003 2.09667 A9 2.09023 0.00000 0.00000 0.00002 0.00002 2.09025 A10 2.06890 0.00000 0.00000 0.00002 0.00002 2.06892 A11 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A12 2.09672 0.00000 0.00000 -0.00003 -0.00003 2.09670 A13 2.10592 0.00000 0.00000 0.00009 0.00009 2.10600 A14 2.07699 0.00000 0.00000 -0.00004 -0.00004 2.07695 A15 1.69862 0.00000 0.00000 -0.00009 -0.00009 1.69853 A16 2.02371 0.00000 0.00000 -0.00002 -0.00002 2.02370 A17 1.64408 0.00000 0.00000 -0.00007 -0.00007 1.64402 A18 1.73618 0.00000 0.00000 0.00007 0.00007 1.73626 A19 1.96920 0.00000 0.00000 -0.00002 -0.00002 1.96918 A20 1.92279 0.00000 0.00000 -0.00002 -0.00002 1.92277 A21 1.88586 0.00000 0.00000 0.00007 0.00007 1.88593 A22 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A23 1.90563 0.00000 0.00000 -0.00002 -0.00002 1.90561 A24 1.83827 0.00000 0.00000 -0.00001 -0.00001 1.83826 A25 1.96914 0.00000 0.00000 0.00003 0.00003 1.96917 A26 1.88607 0.00000 0.00000 -0.00006 -0.00006 1.88601 A27 1.92268 0.00000 0.00000 0.00004 0.00004 1.92271 A28 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90562 A29 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A30 1.83819 0.00000 0.00000 0.00004 0.00004 1.83823 A31 1.93008 0.00000 0.00000 -0.00004 -0.00004 1.93004 A32 1.91794 0.00000 0.00000 0.00001 0.00001 1.91794 A33 1.91788 0.00001 0.00000 0.00007 0.00007 1.91795 A34 1.91208 0.00000 0.00000 0.00015 0.00015 1.91223 A35 1.91237 -0.00001 0.00000 -0.00020 -0.00020 1.91218 A36 1.87261 0.00000 0.00000 0.00001 0.00001 1.87261 A37 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A38 1.54613 0.00000 0.00000 -0.00002 -0.00002 1.54611 A39 1.78486 -0.00001 0.00000 -0.00002 -0.00002 1.78484 A40 2.22094 0.00000 0.00000 -0.00008 -0.00008 2.22086 A41 1.90153 0.00001 0.00000 0.00005 0.00005 1.90158 A42 2.03256 0.00000 0.00000 0.00005 0.00005 2.03261 A43 1.86837 0.00000 0.00000 0.00000 0.00000 1.86837 A44 1.54585 0.00000 0.00000 0.00006 0.00006 1.54591 A45 1.78502 0.00000 0.00000 -0.00006 -0.00006 1.78496 A46 2.22086 0.00000 0.00000 0.00007 0.00007 2.22094 A47 1.90158 0.00000 0.00000 -0.00004 -0.00004 1.90154 A48 2.03267 0.00000 0.00000 -0.00004 -0.00004 2.03263 A49 1.84714 0.00001 0.00000 0.00011 0.00011 1.84725 A50 1.84727 -0.00001 0.00000 -0.00007 -0.00007 1.84721 D1 0.58088 0.00000 0.00000 0.00001 0.00001 0.58089 D2 -2.81040 0.00000 0.00000 0.00015 0.00015 -2.81025 D3 -2.98711 0.00000 0.00000 -0.00007 -0.00007 -2.98718 D4 -0.09520 0.00000 0.00000 0.00007 0.00007 -0.09513 D5 -1.15221 0.00000 0.00000 -0.00010 -0.00010 -1.15231 D6 1.73970 0.00000 0.00000 0.00004 0.00004 1.73974 D7 -0.54940 0.00000 0.00000 -0.00068 -0.00068 -0.55008 D8 1.55925 0.00000 0.00000 -0.00074 -0.00074 1.55851 D9 -2.72431 0.00000 0.00000 -0.00071 -0.00071 -2.72501 D10 3.00620 0.00000 0.00000 -0.00060 -0.00060 3.00560 D11 -1.16834 0.00000 0.00000 -0.00066 -0.00066 -1.16899 D12 0.83129 0.00000 0.00000 -0.00062 -0.00062 0.83067 D13 1.21436 0.00000 0.00000 -0.00059 -0.00059 1.21377 D14 -2.96017 0.00000 0.00000 -0.00065 -0.00065 -2.96082 D15 -0.96055 0.00000 0.00000 -0.00062 -0.00062 -0.96116 D16 0.99720 0.00000 0.00000 -0.00056 -0.00056 0.99664 D17 -3.03928 0.00000 0.00000 -0.00046 -0.00046 -3.03974 D18 -1.00087 0.00000 0.00000 -0.00049 -0.00049 -1.00136 D19 -1.12649 0.00000 0.00000 -0.00048 -0.00048 -1.12697 D20 1.12021 0.00000 0.00000 -0.00038 -0.00038 1.11984 D21 -3.12455 0.00000 0.00000 -0.00041 -0.00041 -3.12496 D22 3.11132 0.00000 0.00000 -0.00053 -0.00053 3.11079 D23 -0.92516 0.00000 0.00000 -0.00043 -0.00043 -0.92559 D24 1.11325 0.00000 0.00000 -0.00046 -0.00046 1.11279 D25 -0.00037 0.00000 0.00000 0.00029 0.00029 -0.00008 D26 2.89273 0.00000 0.00000 0.00019 0.00019 2.89292 D27 -2.89322 0.00000 0.00000 0.00016 0.00016 -2.89306 D28 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00007 D29 -0.58108 0.00000 0.00000 0.00002 0.00002 -0.58105 D30 2.98734 0.00000 0.00000 -0.00007 -0.00007 2.98728 D31 1.15245 0.00000 0.00000 -0.00009 -0.00009 1.15236 D32 2.80995 0.00000 0.00000 0.00013 0.00013 2.81008 D33 0.09519 0.00000 0.00000 0.00004 0.00004 0.09523 D34 -1.73971 0.00000 0.00000 0.00002 0.00002 -1.73969 D35 0.55159 0.00000 0.00000 -0.00069 -0.00069 0.55089 D36 2.72659 0.00000 0.00000 -0.00072 -0.00072 2.72587 D37 -1.55692 0.00000 0.00000 -0.00071 -0.00071 -1.55763 D38 -3.00444 0.00000 0.00000 -0.00061 -0.00061 -3.00505 D39 -0.82943 0.00000 0.00000 -0.00064 -0.00064 -0.83007 D40 1.17024 0.00000 0.00000 -0.00062 -0.00062 1.16961 D41 -1.21252 0.00000 0.00000 -0.00056 -0.00056 -1.21309 D42 0.96248 0.00000 0.00000 -0.00059 -0.00059 0.96189 D43 2.96215 0.00000 0.00000 -0.00058 -0.00058 2.96157 D44 -0.99580 0.00000 0.00000 -0.00056 -0.00056 -0.99637 D45 3.04049 0.00000 0.00000 -0.00047 -0.00047 3.04002 D46 1.00214 0.00000 0.00000 -0.00052 -0.00052 1.00162 D47 1.12766 0.00000 0.00000 -0.00050 -0.00050 1.12716 D48 -1.11923 0.00000 0.00000 -0.00041 -0.00041 -1.11964 D49 3.12560 0.00000 0.00000 -0.00045 -0.00045 3.12515 D50 -3.11000 0.00000 0.00000 -0.00052 -0.00052 -3.11052 D51 0.92629 0.00000 0.00000 -0.00043 -0.00043 0.92586 D52 -1.11207 0.00000 0.00000 -0.00047 -0.00047 -1.11254 D53 -0.00147 0.00000 0.00000 0.00094 0.00094 -0.00053 D54 -2.09891 0.00000 0.00000 0.00102 0.00102 -2.09789 D55 2.16576 0.00000 0.00000 0.00100 0.00100 2.16676 D56 -2.16887 0.00000 0.00000 0.00098 0.00098 -2.16789 D57 2.01687 0.00000 0.00000 0.00106 0.00106 2.01793 D58 -0.00164 0.00000 0.00000 0.00104 0.00104 -0.00060 D59 2.09573 0.00000 0.00000 0.00100 0.00100 2.09673 D60 -0.00171 0.00000 0.00000 0.00108 0.00108 -0.00063 D61 -2.02022 0.00000 0.00000 0.00106 0.00106 -2.01917 D62 1.78296 0.00001 0.00000 0.00041 0.00041 1.78337 D63 -2.37636 0.00001 0.00000 0.00046 0.00046 -2.37590 D64 -0.30163 0.00000 0.00000 0.00032 0.00032 -0.30131 D65 -1.78335 0.00000 0.00000 -0.00006 -0.00006 -1.78340 D66 2.37583 0.00000 0.00000 0.00007 0.00007 2.37590 D67 0.30129 0.00001 0.00000 -0.00001 -0.00001 0.30128 D68 -0.00080 0.00000 0.00000 0.00064 0.00064 -0.00016 D69 -1.77336 0.00000 0.00000 0.00053 0.00053 -1.77283 D70 1.91736 0.00000 0.00000 0.00055 0.00055 1.91792 D71 1.77217 0.00000 0.00000 0.00058 0.00058 1.77275 D72 -0.00039 0.00000 0.00000 0.00047 0.00047 0.00008 D73 -2.59285 0.00000 0.00000 0.00049 0.00049 -2.59236 D74 -1.91876 0.00001 0.00000 0.00064 0.00064 -1.91812 D75 2.59187 0.00001 0.00000 0.00052 0.00052 2.59239 D76 -0.00059 0.00001 0.00000 0.00055 0.00055 -0.00004 D77 -2.16021 0.00000 0.00000 -0.00033 -0.00033 -2.16054 D78 -0.18673 -0.00001 0.00000 -0.00031 -0.00031 -0.18704 D79 2.47210 0.00000 0.00000 -0.00031 -0.00031 2.47179 D80 2.16120 0.00000 0.00000 -0.00055 -0.00055 2.16065 D81 0.18763 0.00000 0.00000 -0.00051 -0.00051 0.18712 D82 -2.47132 0.00000 0.00000 -0.00053 -0.00053 -2.47185 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001989 0.001800 NO RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-4.199413D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748936 -1.665975 0.045951 2 6 0 -1.071464 -1.004434 1.216588 3 6 0 -1.071384 0.407001 1.215581 4 6 0 -0.748686 1.066808 0.044009 5 6 0 0.259181 0.478466 -0.921477 6 6 0 0.258750 -1.079193 -0.920675 7 1 0 -0.886461 -2.744942 -0.005811 8 1 0 -1.538246 -1.543449 2.037146 9 1 0 -1.538159 0.947236 2.035340 10 1 0 -0.885993 2.145727 -0.009289 11 1 0 0.088366 0.870929 -1.932960 12 1 0 1.256031 -1.440370 -0.634013 13 1 0 0.087106 -1.472610 -1.931653 14 1 0 1.256486 0.839373 -0.634552 15 6 0 -4.435410 -0.299158 -0.139390 16 6 0 -2.573123 0.391402 -1.184856 17 6 0 -2.573350 -0.991996 -1.183729 18 1 0 -5.324334 -0.299585 -0.794976 19 1 0 -2.245030 1.045202 -1.981308 20 1 0 -2.245427 -1.647267 -1.979036 21 1 0 -4.733639 -0.298206 0.912729 22 8 0 -3.637363 -1.443519 -0.406520 23 8 0 -3.637011 0.844583 -0.408439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401924 1.411435 0.000000 4 C 2.732784 2.401910 1.382773 0.000000 5 C 2.559462 2.922487 2.518437 1.514630 0.000000 6 C 1.514631 2.518521 2.922604 2.559465 1.557659 7 H 1.088927 2.134913 3.385372 3.814565 3.541370 8 H 2.145433 1.087078 2.167299 3.377787 4.009031 9 H 3.377783 2.167296 1.087078 2.145452 3.491839 10 H 3.814566 3.385364 2.134911 1.088926 2.218844 11 H 3.324612 3.844716 3.387264 2.155790 1.098319 12 H 2.129117 3.005328 3.500091 3.280937 2.181347 13 H 2.155754 3.387166 3.844492 3.324219 2.203806 14 H 3.280483 3.499385 3.004815 2.129058 1.098725 15 C 3.936068 3.694891 3.694764 3.935916 4.822400 16 C 3.012531 3.157573 2.831530 2.301054 2.845856 17 C 2.301053 2.831490 3.157496 3.012542 3.202228 18 H 4.848552 4.757111 4.757015 4.848451 5.638884 19 H 3.701156 3.975525 3.464801 2.518218 2.777680 20 H 2.518017 3.464598 3.975421 3.701236 3.451121 21 H 4.301157 3.742006 3.741811 4.300905 5.375479 22 O 2.932103 3.067753 3.555261 3.853463 4.375187 23 O 3.853616 3.555504 3.067794 2.931981 3.946843 6 7 8 9 10 6 C 0.000000 7 H 2.218830 0.000000 8 H 3.491909 2.458065 0.000000 9 H 4.009154 4.268862 2.490686 0.000000 10 H 3.541352 4.890671 4.268882 2.458091 0.000000 11 H 2.203799 4.211736 4.923092 4.289383 2.504994 12 H 1.098723 2.585888 3.867001 4.542422 4.223581 13 H 1.098324 2.505101 4.289307 4.922822 4.211267 14 H 2.181339 4.223133 4.541623 3.866523 2.586065 15 C 4.822239 4.312162 3.831336 3.831059 4.311931 16 C 3.201865 3.751217 3.898195 3.427793 2.702965 17 C 2.845626 2.702944 3.427766 3.898031 3.751238 18 H 5.638654 5.128087 4.889027 4.888801 5.127936 19 H 3.450639 4.484807 4.832043 4.079550 2.635716 20 H 2.777362 2.635394 4.079290 4.831862 4.484950 21 H 5.375430 4.650915 3.609083 3.608667 4.650516 22 O 3.946743 3.069483 3.223008 4.010617 4.539881 23 O 4.374958 4.540080 4.011035 3.223007 3.069266 11 12 13 14 15 11 H 0.000000 12 H 2.897034 0.000000 13 H 2.343539 1.746795 0.000000 14 H 1.746815 2.279743 2.897444 0.000000 15 C 5.005052 5.825763 5.004233 5.825729 0.000000 16 C 2.805909 4.280331 3.333026 3.894793 2.244546 17 C 3.334152 3.894532 2.805068 4.280554 2.244534 18 H 5.653533 6.680457 5.652585 6.680580 1.104527 19 H 2.340394 4.500077 3.432302 3.757224 3.161919 20 H 3.433661 3.756608 2.339544 4.500490 3.161917 21 H 5.719838 6.290714 5.719206 6.290450 1.093570 22 O 4.644109 4.898680 4.024742 5.404938 1.420493 23 O 4.025332 5.404975 4.643126 4.898721 1.420554 16 17 18 19 20 16 C 0.000000 17 C 1.383398 0.000000 18 H 2.863326 2.863299 0.000000 19 H 1.081404 2.212262 3.563419 0.000000 20 H 2.212302 1.081401 3.563413 2.692470 0.000000 21 H 3.089215 3.089228 1.806980 4.046402 4.046414 22 O 2.259503 1.392858 2.074936 3.257650 2.109931 23 O 1.392859 2.259530 2.074992 2.109924 3.257699 21 22 23 21 H 0.000000 22 O 2.062518 0.000000 23 O 2.062533 2.288104 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102924 1.366399 0.286926 2 6 0 -0.813770 0.705752 1.466752 3 6 0 -0.813656 -0.705683 1.466773 4 6 0 -1.102800 -1.366385 0.286973 5 6 0 -2.082847 -0.778883 -0.707237 6 6 0 -2.082620 0.778776 -0.707561 7 1 0 -0.964107 2.445347 0.238312 8 1 0 -0.370596 1.245428 2.299870 9 1 0 -0.370341 -1.245258 2.299881 10 1 0 -0.963906 -2.445324 0.238393 11 1 0 -1.883265 -1.172058 -1.713162 12 1 0 -3.087698 1.140024 -0.449664 13 1 0 -1.882316 1.171482 -1.713531 14 1 0 -3.087872 -1.139718 -0.448552 15 6 0 2.587491 -0.000046 0.207586 16 6 0 0.755796 -0.691621 -0.889958 17 6 0 0.755829 0.691777 -0.889835 18 1 0 3.494715 0.000026 -0.422432 19 1 0 0.450582 -1.346045 -1.694948 20 1 0 0.450601 1.346425 -1.694632 21 1 0 2.855652 -0.000193 1.267768 22 8 0 1.797237 1.144011 -0.082985 23 8 0 1.797207 -1.144092 -0.083243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534104 0.9990402 0.9274207 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1437063459 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000195 -0.000012 0.000041 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586538 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001275 -0.000000165 -0.000002481 2 6 0.000002559 -0.000001001 0.000001144 3 6 -0.000002527 0.000000328 -0.000002072 4 6 0.000001718 0.000000669 0.000003239 5 6 -0.000002178 0.000000088 -0.000001268 6 6 0.000000361 -0.000001676 -0.000001024 7 1 0.000001656 -0.000000204 0.000001460 8 1 0.000000967 0.000000278 -0.000000240 9 1 0.000000839 0.000000073 -0.000000216 10 1 -0.000000398 0.000000089 -0.000000967 11 1 -0.000002314 -0.000000392 -0.000000659 12 1 -0.000000664 0.000000047 -0.000000520 13 1 0.000000183 -0.000000220 -0.000001144 14 1 -0.000000191 0.000000790 -0.000002893 15 6 0.000000725 0.000021681 0.000000092 16 6 0.000001835 0.000001158 -0.000006269 17 6 -0.000007077 0.000002262 0.000002741 18 1 -0.000000455 0.000002739 0.000002320 19 1 0.000001880 0.000000704 0.000001697 20 1 -0.000003343 0.000002134 -0.000002248 21 1 0.000000481 -0.000001815 0.000002265 22 8 0.000012813 -0.000013902 0.000003413 23 8 -0.000005597 -0.000013664 0.000003632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021681 RMS 0.000004347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013305 RMS 0.000001888 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03871 -0.00024 0.00244 0.00353 0.00543 Eigenvalues --- 0.01346 0.01444 0.01498 0.01603 0.02303 Eigenvalues --- 0.02420 0.02539 0.02828 0.03212 0.03526 Eigenvalues --- 0.03625 0.04080 0.04363 0.04648 0.05177 Eigenvalues --- 0.05191 0.05472 0.07072 0.07202 0.07504 Eigenvalues --- 0.07507 0.07943 0.08524 0.09152 0.09531 Eigenvalues --- 0.09596 0.10130 0.10657 0.10985 0.11804 Eigenvalues --- 0.11867 0.12654 0.14570 0.18602 0.18976 Eigenvalues --- 0.23136 0.25515 0.25757 0.25893 0.28656 Eigenvalues --- 0.29239 0.29885 0.30412 0.31512 0.31910 Eigenvalues --- 0.31945 0.32755 0.33970 0.35266 0.35274 Eigenvalues --- 0.35974 0.36065 0.37395 0.38793 0.39109 Eigenvalues --- 0.41574 0.41578 0.43840 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D82 1 -0.56552 -0.55871 -0.17530 0.17420 0.15464 D79 R21 D29 D1 D71 1 -0.15423 0.12325 -0.11774 0.11677 0.11227 RFO step: Lambda0=1.358525792D-11 Lambda=-2.40855830D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06183890 RMS(Int)= 0.00233152 Iteration 2 RMS(Cart)= 0.00287236 RMS(Int)= 0.00064988 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00064987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00186 0.00204 2.61510 R2 2.86224 0.00000 0.00000 0.00037 0.00031 2.86255 R3 2.05777 0.00000 0.00000 -0.00028 -0.00028 2.05749 R4 4.34836 0.00000 0.00000 -0.05604 -0.05611 4.29226 R5 2.66723 0.00000 0.00000 0.00001 0.00042 2.66764 R6 2.05428 0.00000 0.00000 -0.00028 -0.00028 2.05400 R7 2.61306 0.00000 0.00000 -0.00217 -0.00197 2.61109 R8 2.05428 0.00000 0.00000 0.00022 0.00022 2.05450 R9 2.86224 0.00000 0.00000 -0.00037 -0.00044 2.86179 R10 2.05777 0.00000 0.00000 0.00031 0.00031 2.05809 R11 4.34836 0.00000 0.00000 0.05429 0.05422 4.40258 R12 2.94355 0.00000 0.00000 -0.00004 -0.00021 2.94334 R13 2.07552 0.00000 0.00000 0.00142 0.00142 2.07694 R14 2.07629 0.00000 0.00000 -0.00013 -0.00013 2.07616 R15 2.07629 0.00000 0.00000 0.00008 0.00008 2.07637 R16 2.07553 0.00000 0.00000 -0.00145 -0.00145 2.07409 R17 2.08725 0.00000 0.00000 0.00018 0.00018 2.08743 R18 2.06655 0.00000 0.00000 -0.00009 -0.00009 2.06646 R19 2.68434 0.00001 0.00000 0.01396 0.01428 2.69862 R20 2.68446 -0.00001 0.00000 -0.01404 -0.01375 2.67071 R21 2.61424 0.00000 0.00000 -0.00022 -0.00084 2.61340 R22 2.04356 0.00000 0.00000 -0.00112 -0.00112 2.04243 R23 2.63212 0.00000 0.00000 -0.00253 -0.00267 2.62945 R24 2.04355 0.00000 0.00000 0.00123 0.00123 2.04478 R25 2.63212 0.00000 0.00000 0.00240 0.00230 2.63442 A1 2.10612 0.00000 0.00000 -0.01825 -0.01979 2.08634 A2 2.07696 0.00000 0.00000 -0.00165 -0.00160 2.07537 A3 1.69850 0.00000 0.00000 0.01663 0.01716 1.71566 A4 2.02367 0.00000 0.00000 0.00391 0.00453 2.02820 A5 1.64383 0.00000 0.00000 0.03155 0.03119 1.67502 A6 1.73623 0.00000 0.00000 -0.01007 -0.00994 1.72629 A7 2.06895 0.00000 0.00000 -0.00416 -0.00489 2.06405 A8 2.09667 0.00000 0.00000 0.00440 0.00475 2.10142 A9 2.09025 0.00000 0.00000 -0.00025 0.00014 2.09039 A10 2.06892 0.00000 0.00000 0.00427 0.00355 2.07247 A11 2.09024 0.00000 0.00000 0.00031 0.00070 2.09094 A12 2.09670 0.00000 0.00000 -0.00433 -0.00399 2.09271 A13 2.10600 0.00000 0.00000 0.01872 0.01711 2.12311 A14 2.07695 0.00000 0.00000 0.00088 0.00095 2.07791 A15 1.69853 0.00000 0.00000 -0.01903 -0.01848 1.68005 A16 2.02370 0.00000 0.00000 -0.00369 -0.00301 2.02068 A17 1.64402 0.00000 0.00000 -0.03026 -0.03068 1.61334 A18 1.73626 0.00000 0.00000 0.01157 0.01176 1.74801 A19 1.96918 0.00000 0.00000 0.00003 -0.00368 1.96550 A20 1.92277 0.00000 0.00000 -0.00740 -0.00625 1.91652 A21 1.88593 0.00000 0.00000 0.00978 0.01093 1.89686 A22 1.93667 0.00000 0.00000 0.00172 0.00271 1.93938 A23 1.90561 0.00000 0.00000 0.00088 0.00207 1.90768 A24 1.83826 0.00000 0.00000 -0.00500 -0.00555 1.83271 A25 1.96917 0.00000 0.00000 0.00007 -0.00374 1.96544 A26 1.88601 0.00000 0.00000 -0.00966 -0.00861 1.87739 A27 1.92271 0.00000 0.00000 0.00716 0.00846 1.93117 A28 1.90562 0.00000 0.00000 -0.00078 0.00033 1.90595 A29 1.93667 0.00000 0.00000 -0.00183 -0.00072 1.93595 A30 1.83823 0.00000 0.00000 0.00505 0.00449 1.84272 A31 1.93004 0.00000 0.00000 -0.00025 -0.00026 1.92979 A32 1.91794 0.00000 0.00000 0.00195 0.00201 1.91995 A33 1.91795 0.00000 0.00000 -0.00050 -0.00044 1.91750 A34 1.91223 0.00000 0.00000 -0.00645 -0.00653 1.90570 A35 1.91218 0.00000 0.00000 0.00542 0.00534 1.91752 A36 1.87261 0.00000 0.00000 -0.00016 -0.00012 1.87249 A37 1.86838 0.00000 0.00000 -0.01224 -0.01344 1.85494 A38 1.54611 0.00000 0.00000 -0.03039 -0.02969 1.51641 A39 1.78484 0.00000 0.00000 0.02013 0.02082 1.80567 A40 2.22086 0.00000 0.00000 0.01371 0.01310 2.23395 A41 1.90158 0.00000 0.00000 -0.00377 -0.00363 1.89794 A42 2.03261 0.00000 0.00000 0.00464 0.00473 2.03735 A43 1.86837 0.00000 0.00000 0.01246 0.01128 1.87965 A44 1.54591 0.00000 0.00000 0.03370 0.03436 1.58027 A45 1.78496 0.00000 0.00000 -0.02638 -0.02564 1.75931 A46 2.22094 0.00000 0.00000 -0.01459 -0.01519 2.20574 A47 1.90154 0.00000 0.00000 0.00375 0.00388 1.90542 A48 2.03263 0.00000 0.00000 -0.00261 -0.00243 2.03020 A49 1.84725 -0.00001 0.00000 -0.00656 -0.00695 1.84031 A50 1.84721 0.00000 0.00000 0.00424 0.00377 1.85098 D1 0.58089 0.00000 0.00000 0.02664 0.02598 0.60687 D2 -2.81025 0.00000 0.00000 0.02655 0.02596 -2.78429 D3 -2.98718 0.00000 0.00000 -0.01473 -0.01484 -3.00202 D4 -0.09513 0.00000 0.00000 -0.01482 -0.01486 -0.10999 D5 -1.15231 0.00000 0.00000 -0.01693 -0.01656 -1.16887 D6 1.73974 0.00000 0.00000 -0.01703 -0.01658 1.72316 D7 -0.55008 0.00000 0.00000 -0.12442 -0.12424 -0.67432 D8 1.55851 0.00000 0.00000 -0.13196 -0.13197 1.42654 D9 -2.72501 0.00000 0.00000 -0.12754 -0.12700 -2.85202 D10 3.00560 0.00000 0.00000 -0.08316 -0.08327 2.92234 D11 -1.16899 0.00000 0.00000 -0.09071 -0.09100 -1.25999 D12 0.83067 0.00000 0.00000 -0.08628 -0.08603 0.74464 D13 1.21377 0.00000 0.00000 -0.08879 -0.08922 1.12455 D14 -2.96082 0.00000 0.00000 -0.09633 -0.09696 -3.05778 D15 -0.96116 0.00000 0.00000 -0.09191 -0.09199 -1.05315 D16 0.99664 0.00000 0.00000 -0.05792 -0.05805 0.93859 D17 -3.03974 0.00000 0.00000 -0.05825 -0.05810 -3.09785 D18 -1.00136 0.00000 0.00000 -0.05531 -0.05530 -1.05666 D19 -1.12697 0.00000 0.00000 -0.04820 -0.04765 -1.17462 D20 1.11984 0.00000 0.00000 -0.04854 -0.04771 1.07213 D21 -3.12496 0.00000 0.00000 -0.04559 -0.04490 3.11332 D22 3.11079 0.00000 0.00000 -0.05763 -0.05762 3.05317 D23 -0.92559 0.00000 0.00000 -0.05797 -0.05767 -0.98326 D24 1.11279 0.00000 0.00000 -0.05502 -0.05486 1.05793 D25 -0.00008 0.00000 0.00000 0.02041 0.02040 0.02032 D26 2.89292 0.00000 0.00000 0.02089 0.02098 2.91390 D27 -2.89306 0.00000 0.00000 0.01982 0.01973 -2.87333 D28 -0.00007 0.00000 0.00000 0.02031 0.02031 0.02025 D29 -0.58105 0.00000 0.00000 0.02778 0.02845 -0.55260 D30 2.98728 0.00000 0.00000 -0.01335 -0.01317 2.97411 D31 1.15236 0.00000 0.00000 -0.01564 -0.01603 1.13633 D32 2.81008 0.00000 0.00000 0.02660 0.02718 2.83726 D33 0.09523 0.00000 0.00000 -0.01453 -0.01444 0.08079 D34 -1.73969 0.00000 0.00000 -0.01682 -0.01730 -1.75699 D35 0.55089 0.00000 0.00000 -0.12551 -0.12551 0.42538 D36 2.72587 0.00000 0.00000 -0.12889 -0.12939 2.59648 D37 -1.55763 0.00000 0.00000 -0.13332 -0.13329 -1.69092 D38 -3.00505 0.00000 0.00000 -0.08472 -0.08445 -3.08950 D39 -0.83007 0.00000 0.00000 -0.08810 -0.08833 -0.91840 D40 1.16961 0.00000 0.00000 -0.09253 -0.09223 1.07739 D41 -1.21309 0.00000 0.00000 -0.08795 -0.08738 -1.30047 D42 0.96189 0.00000 0.00000 -0.09133 -0.09126 0.87062 D43 2.96157 0.00000 0.00000 -0.09576 -0.09516 2.86642 D44 -0.99637 0.00000 0.00000 -0.05881 -0.05867 -1.05503 D45 3.04002 0.00000 0.00000 -0.05947 -0.05956 2.98046 D46 1.00162 0.00000 0.00000 -0.05887 -0.05890 0.94272 D47 1.12716 0.00000 0.00000 -0.04877 -0.04931 1.07785 D48 -1.11964 0.00000 0.00000 -0.04943 -0.05020 -1.16984 D49 3.12515 0.00000 0.00000 -0.04883 -0.04954 3.07560 D50 -3.11052 0.00000 0.00000 -0.05744 -0.05746 3.11520 D51 0.92586 0.00000 0.00000 -0.05811 -0.05836 0.86751 D52 -1.11254 0.00000 0.00000 -0.05750 -0.05770 -1.17024 D53 -0.00053 0.00000 0.00000 0.16119 0.16100 0.16047 D54 -2.09789 0.00000 0.00000 0.17388 0.17402 -1.92387 D55 2.16676 0.00000 0.00000 0.16926 0.16879 2.33555 D56 -2.16789 0.00000 0.00000 0.16960 0.16990 -1.99799 D57 2.01793 0.00000 0.00000 0.18229 0.18292 2.20085 D58 -0.00060 0.00000 0.00000 0.17767 0.17769 0.17709 D59 2.09673 0.00000 0.00000 0.17416 0.17387 2.27060 D60 -0.00063 0.00000 0.00000 0.18686 0.18688 0.18625 D61 -2.01917 0.00000 0.00000 0.18224 0.18166 -1.83751 D62 1.78337 0.00000 0.00000 0.00310 0.00307 1.78644 D63 -2.37590 0.00000 0.00000 -0.00013 -0.00017 -2.37607 D64 -0.30131 0.00000 0.00000 0.00270 0.00255 -0.29877 D65 -1.78340 0.00000 0.00000 0.01444 0.01448 -1.76893 D66 2.37590 0.00000 0.00000 0.01158 0.01163 2.38753 D67 0.30128 0.00000 0.00000 0.01641 0.01657 0.31785 D68 -0.00016 0.00000 0.00000 0.06769 0.06765 0.06749 D69 -1.77283 0.00000 0.00000 0.01889 0.01952 -1.75331 D70 1.91792 0.00000 0.00000 0.04499 0.04526 1.96318 D71 1.77275 0.00000 0.00000 0.02310 0.02247 1.79522 D72 0.00008 0.00000 0.00000 -0.02570 -0.02567 -0.02559 D73 -2.59236 0.00000 0.00000 0.00040 0.00007 -2.59228 D74 -1.91812 0.00000 0.00000 0.05209 0.05178 -1.86634 D75 2.59239 0.00000 0.00000 0.00329 0.00364 2.59603 D76 -0.00004 0.00000 0.00000 0.02939 0.02939 0.02934 D77 -2.16054 0.00000 0.00000 -0.02284 -0.02193 -2.18247 D78 -0.18704 0.00000 0.00000 -0.02867 -0.02878 -0.21582 D79 2.47179 0.00000 0.00000 0.00040 0.00016 2.47195 D80 2.16065 0.00000 0.00000 -0.01713 -0.01799 2.14266 D81 0.18712 0.00000 0.00000 -0.02029 -0.02019 0.16693 D82 -2.47185 0.00000 0.00000 0.00719 0.00746 -2.46439 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.294199 0.001800 NO RMS Displacement 0.061842 0.001200 NO Predicted change in Energy=-6.971375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791442 -1.657332 0.035759 2 6 0 -1.100462 -0.995285 1.211022 3 6 0 -1.042643 0.415165 1.218737 4 6 0 -0.705329 1.072757 0.051275 5 6 0 0.237892 0.459107 -0.962216 6 6 0 0.277470 -1.095706 -0.878907 7 1 0 -0.958440 -2.731634 -0.022743 8 1 0 -1.596956 -1.519527 2.023477 9 1 0 -1.478278 0.969298 2.046475 10 1 0 -0.811326 2.155674 0.004623 11 1 0 -0.032203 0.794734 -1.973332 12 1 0 1.252417 -1.411704 -0.482788 13 1 0 0.206115 -1.543690 -1.878334 14 1 0 1.247100 0.857809 -0.790236 15 6 0 -4.432851 -0.335992 -0.140044 16 6 0 -2.587213 0.423369 -1.158897 17 6 0 -2.558380 -0.958390 -1.208630 18 1 0 -5.320429 -0.309138 -0.797061 19 1 0 -2.267843 1.123287 -1.918020 20 1 0 -2.224773 -1.563821 -2.041093 21 1 0 -4.733521 -0.396896 0.909565 22 8 0 -3.620732 -1.465663 -0.461958 23 8 0 -3.646268 0.819601 -0.348015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383851 0.000000 3 C 2.399538 1.411656 0.000000 4 C 2.731491 2.403735 1.381729 0.000000 5 C 2.556324 2.937586 2.529477 1.514396 0.000000 6 C 1.514797 2.505311 2.902678 2.556045 1.557546 7 H 1.088777 2.134772 3.383889 3.813520 3.534777 8 H 2.149155 1.086931 2.167464 3.377057 4.024428 9 H 3.378447 2.168020 1.087194 2.142190 3.501108 10 H 3.813185 3.386376 2.134702 1.089092 2.216749 11 H 3.259681 3.805977 3.369624 2.151610 1.099069 12 H 2.122871 2.928897 3.391156 3.207887 2.181523 13 H 2.161431 3.398825 3.871480 3.376376 2.202607 14 H 3.341235 3.598616 3.078121 2.136896 1.098654 15 C 3.877720 3.655799 3.728811 3.989435 4.808741 16 C 2.996884 3.136802 2.835296 2.329744 2.832169 17 C 2.271364 2.825174 3.174306 3.024353 3.144702 18 H 4.798223 4.723486 4.784089 4.891672 5.613592 19 H 3.705246 3.955001 3.441190 2.514383 2.762862 20 H 2.525172 3.487629 3.992531 3.693000 3.364659 21 H 4.229920 3.694329 3.791782 4.372971 5.380637 22 O 2.879121 3.061353 3.606770 3.899558 4.340965 23 O 3.799014 3.493643 3.065476 2.978698 3.948911 6 7 8 9 10 6 C 0.000000 7 H 2.221880 0.000000 8 H 3.480938 2.462503 0.000000 9 H 3.988076 4.271860 2.491759 0.000000 10 H 3.540844 4.889598 4.266156 2.453869 0.000000 11 H 2.206225 4.134971 4.876345 4.275565 2.524182 12 H 1.098766 2.615673 3.796303 4.418488 4.150035 13 H 1.097559 2.492111 4.298346 4.955443 4.273876 14 H 2.182720 4.282237 4.653747 3.935358 2.559955 15 C 4.828065 4.221894 3.758175 3.900532 4.398270 16 C 3.254596 3.727974 3.857843 3.435431 2.740153 17 C 2.858254 2.666558 3.418439 3.934248 3.771150 18 H 5.653482 5.049258 4.825425 4.947951 5.200962 19 H 3.533030 4.490771 4.792697 4.045287 2.623704 20 H 2.798397 2.653511 4.113009 4.866431 4.474084 21 H 5.366284 4.535574 3.512711 3.708862 4.766356 22 O 3.937854 2.980501 3.205613 4.100168 4.607010 23 O 4.398405 4.465589 3.910904 3.233601 3.153782 11 12 13 14 15 11 H 0.000000 12 H 2.956406 0.000000 13 H 2.352456 1.749204 0.000000 14 H 1.743649 2.290249 2.834574 0.000000 15 C 4.899510 5.796284 5.099039 5.840356 0.000000 16 C 2.707267 4.308988 3.491360 3.876417 2.240775 17 C 3.168562 3.905702 2.904051 4.237371 2.245640 18 H 5.528787 6.672085 5.765064 6.670401 1.104621 19 H 2.260330 4.569277 3.637968 3.700973 3.158790 20 H 3.220984 3.813437 2.436414 4.413937 3.161829 21 H 5.642116 6.228960 5.786841 6.342826 1.093522 22 O 4.502354 4.873492 4.081295 5.403895 1.428049 23 O 3.962795 5.384607 4.771570 4.913458 1.413280 16 17 18 19 20 16 C 0.000000 17 C 1.382954 0.000000 18 H 2.852711 2.867025 0.000000 19 H 1.080810 2.218337 3.553403 0.000000 20 H 2.204213 1.082051 3.564397 2.690269 0.000000 21 H 3.091603 3.087599 1.806858 4.047933 4.044986 22 O 2.263256 1.394073 2.082982 3.263907 2.109977 23 O 1.391447 2.255085 2.068456 2.111207 3.250824 21 22 23 21 H 0.000000 22 O 2.064373 0.000000 23 O 2.059974 2.288245 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045133 1.353825 0.333274 2 6 0 -0.776424 0.642191 1.489308 3 6 0 -0.849048 -0.766699 1.439035 4 6 0 -1.159930 -1.373563 0.237268 5 6 0 -2.067638 -0.709417 -0.776819 6 6 0 -2.093451 0.841221 -0.632580 7 1 0 -0.865422 2.427614 0.322434 8 1 0 -0.297753 1.128068 2.335604 9 1 0 -0.442814 -1.358185 2.255804 10 1 0 -1.063879 -2.454924 0.150355 11 1 0 -1.772485 -1.007764 -1.792608 12 1 0 -3.075908 1.152434 -0.251514 13 1 0 -1.989160 1.327636 -1.610926 14 1 0 -3.085392 -1.103013 -0.649142 15 6 0 2.585912 -0.001222 0.206505 16 6 0 0.762125 -0.698345 -0.892992 17 6 0 0.749030 0.684539 -0.888254 18 1 0 3.491429 -0.012189 -0.426033 19 1 0 0.457165 -1.363896 -1.688097 20 1 0 0.445443 1.326295 -1.704843 21 1 0 2.857326 0.014556 1.265691 22 8 0 1.794990 1.149575 -0.092548 23 8 0 1.793609 -1.138552 -0.069352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9555462 1.0004963 0.9289022 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4562697689 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.017246 -0.000040 0.004840 Ang= -2.05 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=164757679. 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) = -500.490308633 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000614302 -0.000543202 0.000570255 2 6 -0.000448519 0.000266431 -0.000108480 3 6 0.000319327 -0.000241996 0.000201890 4 6 -0.000224566 0.000322617 -0.000483396 5 6 0.000261070 -0.000467731 -0.000078278 6 6 -0.000148166 0.000903590 -0.000282710 7 1 -0.000055441 -0.000012090 -0.000161601 8 1 -0.000017206 -0.000036397 0.000009629 9 1 -0.000010562 -0.000061519 -0.000014092 10 1 -0.000026299 -0.000010765 0.000174548 11 1 0.000280893 -0.000124217 -0.000151876 12 1 0.000167527 0.000165107 -0.000158253 13 1 -0.000288237 0.000193138 -0.000079892 14 1 0.000072557 -0.000264390 0.000410621 15 6 -0.000167151 -0.005606347 0.000163029 16 6 -0.000902406 0.000102340 0.000808975 17 6 0.001067650 -0.000739459 -0.000925195 18 1 0.000129852 -0.000718146 -0.000112445 19 1 -0.000365880 -0.000201271 -0.000180149 20 1 0.000351923 -0.000425570 0.000388599 21 1 -0.000024623 0.000486234 0.000022299 22 8 -0.003053925 0.003607971 0.000111930 23 8 0.002467880 0.003405673 -0.000125408 ------------------------------------------------------------------- Cartesian Forces: Max 0.005606347 RMS 0.001081675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003492055 RMS 0.000448185 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 10 11 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03869 0.00001 0.00073 0.00356 0.00528 Eigenvalues --- 0.01346 0.01444 0.01498 0.01603 0.02303 Eigenvalues --- 0.02429 0.02542 0.02826 0.03211 0.03531 Eigenvalues --- 0.03625 0.04078 0.04362 0.04655 0.05174 Eigenvalues --- 0.05189 0.05471 0.07062 0.07199 0.07503 Eigenvalues --- 0.07506 0.07943 0.08523 0.09133 0.09539 Eigenvalues --- 0.09679 0.10126 0.10656 0.10997 0.11801 Eigenvalues --- 0.11866 0.12651 0.14552 0.18534 0.18970 Eigenvalues --- 0.23168 0.25499 0.25740 0.25831 0.28624 Eigenvalues --- 0.29235 0.29882 0.30407 0.31507 0.31907 Eigenvalues --- 0.31933 0.32755 0.33968 0.35266 0.35273 Eigenvalues --- 0.35974 0.36065 0.37384 0.38793 0.39107 Eigenvalues --- 0.41543 0.41564 0.43833 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D82 1 -0.56196 -0.56144 0.17547 -0.17522 0.15268 D79 R21 D29 D1 D71 1 -0.14750 0.12296 -0.11870 0.11610 0.11388 RFO step: Lambda0=3.133721009D-07 Lambda=-4.50458367D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03624603 RMS(Int)= 0.00077462 Iteration 2 RMS(Cart)= 0.00097655 RMS(Int)= 0.00021804 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00021804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61510 0.00003 0.00000 -0.00155 -0.00149 2.61361 R2 2.86255 0.00035 0.00000 0.00022 0.00022 2.86277 R3 2.05749 0.00003 0.00000 0.00010 0.00010 2.05759 R4 4.29226 0.00008 0.00000 0.03973 0.03973 4.33198 R5 2.66764 -0.00016 0.00000 -0.00108 -0.00092 2.66672 R6 2.05400 0.00003 0.00000 0.00011 0.00011 2.05411 R7 2.61109 0.00018 0.00000 0.00209 0.00218 2.61327 R8 2.05450 -0.00004 0.00000 -0.00033 -0.00033 2.05417 R9 2.86179 0.00030 0.00000 0.00066 0.00064 2.86243 R10 2.05809 -0.00001 0.00000 -0.00018 -0.00018 2.05791 R11 4.40258 0.00024 0.00000 -0.04628 -0.04635 4.35623 R12 2.94334 -0.00075 0.00000 -0.00163 -0.00166 2.94168 R13 2.07694 0.00003 0.00000 -0.00078 -0.00078 2.07616 R14 2.07616 0.00004 0.00000 -0.00001 -0.00001 2.07615 R15 2.07637 0.00004 0.00000 0.00013 0.00013 2.07650 R16 2.07409 0.00001 0.00000 0.00072 0.00072 2.07480 R17 2.08743 -0.00005 0.00000 0.00057 0.00057 2.08800 R18 2.06646 0.00000 0.00000 -0.00082 -0.00082 2.06563 R19 2.69862 -0.00334 0.00000 -0.02196 -0.02189 2.67673 R20 2.67071 0.00349 0.00000 0.01891 0.01896 2.68967 R21 2.61340 0.00043 0.00000 0.00261 0.00242 2.61582 R22 2.04243 -0.00011 0.00000 0.00124 0.00124 2.04367 R23 2.62945 -0.00028 0.00000 0.00216 0.00217 2.63162 R24 2.04478 0.00005 0.00000 -0.00090 -0.00090 2.04388 R25 2.63442 0.00067 0.00000 0.00220 0.00214 2.63656 A1 2.08634 -0.00009 0.00000 0.01211 0.01151 2.09785 A2 2.07537 0.00001 0.00000 0.00254 0.00254 2.07790 A3 1.71566 -0.00004 0.00000 -0.01544 -0.01525 1.70040 A4 2.02820 0.00015 0.00000 -0.00204 -0.00190 2.02630 A5 1.67502 -0.00004 0.00000 -0.01710 -0.01713 1.65789 A6 1.72629 -0.00007 0.00000 0.00503 0.00505 1.73134 A7 2.06405 0.00003 0.00000 0.00324 0.00305 2.06710 A8 2.10142 -0.00003 0.00000 -0.00272 -0.00263 2.09879 A9 2.09039 0.00002 0.00000 -0.00010 0.00000 2.09039 A10 2.07247 0.00003 0.00000 -0.00128 -0.00144 2.07103 A11 2.09094 -0.00005 0.00000 -0.00134 -0.00125 2.08968 A12 2.09271 0.00002 0.00000 0.00159 0.00166 2.09437 A13 2.12311 -0.00015 0.00000 -0.00917 -0.00970 2.11341 A14 2.07791 0.00001 0.00000 -0.00231 -0.00234 2.07557 A15 1.68005 -0.00006 0.00000 0.00995 0.01013 1.69019 A16 2.02068 0.00010 0.00000 0.00163 0.00178 2.02246 A17 1.61334 0.00016 0.00000 0.02067 0.02052 1.63386 A18 1.74801 0.00001 0.00000 -0.00459 -0.00454 1.74347 A19 1.96550 0.00006 0.00000 0.00358 0.00248 1.96797 A20 1.91652 0.00011 0.00000 0.00319 0.00353 1.92005 A21 1.89686 0.00003 0.00000 -0.00615 -0.00580 1.89106 A22 1.93938 -0.00015 0.00000 -0.00325 -0.00294 1.93643 A23 1.90768 -0.00014 0.00000 -0.00194 -0.00160 1.90608 A24 1.83271 0.00009 0.00000 0.00447 0.00430 1.83701 A25 1.96544 0.00017 0.00000 0.00550 0.00441 1.96984 A26 1.87739 0.00002 0.00000 0.00352 0.00382 1.88121 A27 1.93117 0.00004 0.00000 -0.00511 -0.00473 1.92644 A28 1.90595 -0.00021 0.00000 -0.00215 -0.00185 1.90410 A29 1.93595 -0.00013 0.00000 -0.00035 -0.00002 1.93593 A30 1.84272 0.00010 0.00000 -0.00174 -0.00190 1.84081 A31 1.92979 0.00006 0.00000 0.00279 0.00277 1.93256 A32 1.91995 -0.00070 0.00000 -0.00227 -0.00221 1.91774 A33 1.91750 0.00055 0.00000 0.00051 0.00064 1.91815 A34 1.90570 0.00049 0.00000 0.01059 0.01069 1.91639 A35 1.91752 -0.00033 0.00000 -0.00842 -0.00838 1.90914 A36 1.87249 -0.00006 0.00000 -0.00335 -0.00371 1.86878 A37 1.85494 -0.00015 0.00000 0.01035 0.01003 1.86497 A38 1.51641 0.00011 0.00000 0.02313 0.02343 1.53984 A39 1.80567 0.00003 0.00000 -0.01726 -0.01710 1.78857 A40 2.23395 -0.00019 0.00000 -0.01240 -0.01272 2.22124 A41 1.89794 0.00029 0.00000 0.00248 0.00247 1.90041 A42 2.03735 -0.00011 0.00000 -0.00025 -0.00012 2.03723 A43 1.87965 0.00004 0.00000 -0.00755 -0.00790 1.87175 A44 1.58027 -0.00029 0.00000 -0.02360 -0.02332 1.55695 A45 1.75931 0.00046 0.00000 0.01185 0.01225 1.77156 A46 2.20574 0.00035 0.00000 0.01574 0.01556 2.22130 A47 1.90542 -0.00052 0.00000 -0.00700 -0.00714 1.89828 A48 2.03020 0.00012 0.00000 0.00386 0.00386 2.03406 A49 1.84031 0.00111 0.00000 0.00288 0.00220 1.84251 A50 1.85098 -0.00079 0.00000 -0.01233 -0.01273 1.83824 D1 0.60687 -0.00018 0.00000 -0.01972 -0.01991 0.58695 D2 -2.78429 -0.00010 0.00000 -0.01783 -0.01800 -2.80228 D3 -3.00202 0.00001 0.00000 0.00936 0.00935 -2.99267 D4 -0.10999 0.00009 0.00000 0.01126 0.01127 -0.09872 D5 -1.16887 -0.00009 0.00000 0.00663 0.00674 -1.16213 D6 1.72316 -0.00001 0.00000 0.00852 0.00865 1.73181 D7 -0.67432 0.00018 0.00000 0.06992 0.06998 -0.60434 D8 1.42654 0.00003 0.00000 0.07296 0.07296 1.49950 D9 -2.85202 0.00018 0.00000 0.07020 0.07036 -2.78166 D10 2.92234 0.00003 0.00000 0.04054 0.04053 2.96286 D11 -1.25999 -0.00012 0.00000 0.04358 0.04351 -1.21649 D12 0.74464 0.00003 0.00000 0.04082 0.04090 0.78554 D13 1.12455 0.00009 0.00000 0.04433 0.04421 1.16876 D14 -3.05778 -0.00006 0.00000 0.04737 0.04719 -3.01059 D15 -1.05315 0.00009 0.00000 0.04460 0.04459 -1.00856 D16 0.93859 -0.00007 0.00000 0.03240 0.03229 0.97088 D17 -3.09785 0.00019 0.00000 0.03760 0.03769 -3.06016 D18 -1.05666 0.00030 0.00000 0.03766 0.03771 -1.01895 D19 -1.17462 0.00004 0.00000 0.02713 0.02720 -1.14742 D20 1.07213 0.00031 0.00000 0.03233 0.03260 1.10473 D21 3.11332 0.00041 0.00000 0.03239 0.03262 -3.13725 D22 3.05317 -0.00009 0.00000 0.03221 0.03213 3.08530 D23 -0.98326 0.00017 0.00000 0.03740 0.03753 -0.94573 D24 1.05793 0.00028 0.00000 0.03746 0.03755 1.09548 D25 0.02032 0.00006 0.00000 -0.00501 -0.00500 0.01532 D26 2.91390 0.00007 0.00000 -0.00938 -0.00936 2.90455 D27 -2.87333 -0.00001 0.00000 -0.00650 -0.00652 -2.87985 D28 0.02025 -0.00001 0.00000 -0.01087 -0.01087 0.00938 D29 -0.55260 -0.00005 0.00000 -0.01948 -0.01927 -0.57188 D30 2.97411 0.00005 0.00000 0.00974 0.00975 2.98386 D31 1.13633 0.00007 0.00000 0.00972 0.00958 1.14590 D32 2.83726 -0.00004 0.00000 -0.01467 -0.01448 2.82278 D33 0.08079 0.00006 0.00000 0.01454 0.01454 0.09533 D34 -1.75699 0.00008 0.00000 0.01452 0.01437 -1.74262 D35 0.42538 0.00010 0.00000 0.06873 0.06867 0.49406 D36 2.59648 0.00003 0.00000 0.06947 0.06930 2.66577 D37 -1.69092 0.00021 0.00000 0.07312 0.07311 -1.61781 D38 -3.08950 -0.00002 0.00000 0.03969 0.03973 -3.04977 D39 -0.91840 -0.00009 0.00000 0.04043 0.04035 -0.87805 D40 1.07739 0.00010 0.00000 0.04408 0.04416 1.12155 D41 -1.30047 0.00009 0.00000 0.04521 0.04535 -1.25512 D42 0.87062 0.00002 0.00000 0.04595 0.04597 0.91660 D43 2.86642 0.00020 0.00000 0.04959 0.04978 2.91619 D44 -1.05503 -0.00007 0.00000 0.03064 0.03074 -1.02429 D45 2.98046 0.00012 0.00000 0.03436 0.03424 3.01471 D46 0.94272 0.00021 0.00000 0.03008 0.03000 0.97272 D47 1.07785 -0.00020 0.00000 0.02578 0.02571 1.10356 D48 -1.16984 -0.00001 0.00000 0.02949 0.02921 -1.14063 D49 3.07560 0.00008 0.00000 0.02521 0.02497 3.10057 D50 3.11520 -0.00007 0.00000 0.03140 0.03148 -3.13651 D51 0.86751 0.00013 0.00000 0.03512 0.03498 0.90249 D52 -1.17024 0.00021 0.00000 0.03084 0.03074 -1.13950 D53 0.16047 -0.00016 0.00000 -0.08758 -0.08763 0.07284 D54 -1.92387 -0.00015 0.00000 -0.09404 -0.09399 -2.01786 D55 2.33555 -0.00007 0.00000 -0.09045 -0.09057 2.24498 D56 -1.99799 -0.00024 0.00000 -0.09195 -0.09187 -2.08986 D57 2.20085 -0.00023 0.00000 -0.09841 -0.09823 2.10262 D58 0.17709 -0.00015 0.00000 -0.09482 -0.09481 0.08227 D59 2.27060 -0.00017 0.00000 -0.09437 -0.09447 2.17613 D60 0.18625 -0.00016 0.00000 -0.10083 -0.10083 0.08542 D61 -1.83751 -0.00008 0.00000 -0.09724 -0.09741 -1.93492 D62 1.78644 0.00032 0.00000 -0.05582 -0.05594 1.73050 D63 -2.37607 0.00026 0.00000 -0.04702 -0.04701 -2.42308 D64 -0.29877 0.00010 0.00000 -0.05316 -0.05329 -0.35205 D65 -1.76893 0.00049 0.00000 0.04676 0.04677 -1.72215 D66 2.38753 0.00028 0.00000 0.04843 0.04833 2.43586 D67 0.31785 -0.00008 0.00000 0.04234 0.04229 0.36014 D68 0.06749 0.00010 0.00000 -0.03603 -0.03605 0.03144 D69 -1.75331 0.00028 0.00000 -0.00606 -0.00579 -1.75910 D70 1.96318 0.00041 0.00000 -0.02914 -0.02891 1.93427 D71 1.79522 0.00004 0.00000 -0.00165 -0.00193 1.79329 D72 -0.02559 0.00022 0.00000 0.02832 0.02834 0.00275 D73 -2.59228 0.00035 0.00000 0.00524 0.00522 -2.58706 D74 -1.86634 0.00001 0.00000 -0.02227 -0.02231 -1.88865 D75 2.59603 0.00020 0.00000 0.00770 0.00796 2.60399 D76 0.02934 0.00033 0.00000 -0.01538 -0.01516 0.01418 D77 -2.18247 0.00013 0.00000 -0.02014 -0.01968 -2.20215 D78 -0.21582 0.00009 0.00000 -0.01554 -0.01538 -0.23121 D79 2.47195 0.00003 0.00000 -0.03776 -0.03771 2.43424 D80 2.14266 0.00006 0.00000 0.03768 0.03744 2.18010 D81 0.16693 -0.00001 0.00000 0.04316 0.04324 0.21017 D82 -2.46439 -0.00001 0.00000 0.01780 0.01807 -2.44632 Item Value Threshold Converged? Maximum Force 0.003492 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.164654 0.001800 NO RMS Displacement 0.036221 0.001200 NO Predicted change in Energy=-2.676597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760764 -1.664835 0.043100 2 6 0 -1.077241 -1.002382 1.215217 3 6 0 -1.051122 0.408542 1.217745 4 6 0 -0.728860 1.068063 0.045760 5 6 0 0.247965 0.469696 -0.945295 6 6 0 0.269659 -1.086293 -0.904779 7 1 0 -0.912150 -2.741619 -0.013158 8 1 0 -1.556064 -1.534798 2.033021 9 1 0 -1.502484 0.954584 2.042201 10 1 0 -0.850916 2.149195 -0.000828 11 1 0 0.026122 0.833222 -1.958054 12 1 0 1.260442 -1.423423 -0.569920 13 1 0 0.141964 -1.506494 -1.911057 14 1 0 1.252053 0.851355 -0.714690 15 6 0 -4.441286 -0.316445 -0.146473 16 6 0 -2.580329 0.408171 -1.158661 17 6 0 -2.570015 -0.975783 -1.184440 18 1 0 -5.300052 -0.302103 -0.841574 19 1 0 -2.266227 1.080168 -1.945633 20 1 0 -2.243937 -1.613373 -1.994971 21 1 0 -4.783891 -0.338559 0.891298 22 8 0 -3.628956 -1.447022 -0.407793 23 8 0 -3.632005 0.836157 -0.352356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383062 0.000000 3 C 2.400623 1.411168 0.000000 4 C 2.733086 2.403277 1.382884 0.000000 5 C 2.559430 2.931040 2.523908 1.514735 0.000000 6 C 1.514912 2.513079 2.912748 2.557697 1.556667 7 H 1.088828 2.135674 3.384959 3.814544 3.539391 8 H 2.146904 1.086987 2.167074 3.377626 4.017820 9 H 3.377560 2.166669 1.087022 2.144096 3.496330 10 H 3.815349 3.385621 2.134216 1.088997 2.218169 11 H 3.296073 3.828381 3.380312 2.154163 1.098656 12 H 2.125876 2.971321 3.448938 3.247135 2.179430 13 H 2.158406 3.393254 3.857489 3.349002 2.202103 14 H 3.310119 3.547744 3.038914 2.132900 1.098651 15 C 3.924326 3.693441 3.725574 3.966852 4.821328 16 C 3.008720 3.143919 2.825912 2.305217 2.836998 17 C 2.292386 2.826205 3.161310 3.013395 3.176100 18 H 4.821289 4.748991 4.774853 4.853917 5.602403 19 H 3.708978 3.967577 3.454637 2.515807 2.773898 20 H 2.521147 3.469841 3.979006 3.694610 3.413293 21 H 4.320185 3.779529 3.820771 4.374562 5.417188 22 O 2.911575 3.056651 3.568013 3.865478 4.358123 23 O 3.828233 3.516294 3.051069 2.939477 3.942085 6 7 8 9 10 6 C 0.000000 7 H 2.220758 0.000000 8 H 3.487849 2.461278 0.000000 9 H 3.998795 4.270236 2.489975 0.000000 10 H 3.541356 4.891213 4.266800 2.454711 0.000000 11 H 2.203006 4.176417 4.903010 4.284088 2.516290 12 H 1.098836 2.601496 3.836719 4.484624 4.188711 13 H 1.097939 2.497741 4.294164 4.938559 4.242505 14 H 2.180759 4.252691 4.596646 3.898535 2.572249 15 C 4.833290 4.284161 3.815636 3.878449 4.357906 16 C 3.228050 3.743818 3.874413 3.421380 2.713413 17 C 2.855550 2.690463 3.419451 3.908600 3.757889 18 H 5.625000 5.088339 4.878553 4.931222 5.148838 19 H 3.493944 4.491552 4.813736 4.062252 2.632145 20 H 2.790071 2.640867 4.087060 4.841789 4.480405 21 H 5.415105 4.645763 3.626759 3.710045 4.738471 22 O 3.946685 3.035251 3.203460 4.036343 4.562445 23 O 4.384514 4.507010 3.952337 3.206679 3.095496 11 12 13 14 15 11 H 0.000000 12 H 2.922825 0.000000 13 H 2.343053 1.748297 0.000000 14 H 1.746193 2.279395 2.867585 0.000000 15 C 4.955935 5.823608 5.053331 5.839583 0.000000 16 C 2.759219 4.295681 3.412172 3.883384 2.238918 17 C 3.257439 3.905178 2.857351 4.262311 2.239142 18 H 5.559103 6.661174 5.675376 6.654070 1.104922 19 H 2.305646 4.538496 3.534317 3.734417 3.149347 20 H 3.337718 3.787813 2.389768 4.464969 3.150763 21 H 5.712102 6.312373 5.786304 6.358279 1.093086 22 O 4.578474 4.892142 4.059948 5.403792 1.416464 23 O 3.995018 5.393428 4.707483 4.897503 1.423311 16 17 18 19 20 16 C 0.000000 17 C 1.384232 0.000000 18 H 2.828768 2.832756 0.000000 19 H 1.081464 2.213286 3.511939 0.000000 20 H 2.213416 1.081577 3.519885 2.694085 0.000000 21 H 3.100907 3.100966 1.808480 4.049642 4.050564 22 O 2.259461 1.395207 2.071610 3.257096 2.113075 23 O 1.392596 2.259051 2.077824 2.112681 3.259618 21 22 23 21 H 0.000000 22 O 2.061602 0.000000 23 O 2.062395 2.283854 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083648 1.363451 0.304302 2 6 0 -0.798314 0.682823 1.473999 3 6 0 -0.828742 -0.727890 1.455087 4 6 0 -1.123849 -1.369069 0.265898 5 6 0 -2.074006 -0.752942 -0.740089 6 6 0 -2.092005 0.802351 -0.677196 7 1 0 -0.927668 2.440426 0.267681 8 1 0 -0.338300 1.201573 2.311153 9 1 0 -0.399599 -1.287481 2.282319 10 1 0 -1.003938 -2.449808 0.206415 11 1 0 -1.828232 -1.102331 -1.752298 12 1 0 -3.089761 1.137883 -0.362013 13 1 0 -1.938146 1.236822 -1.673706 14 1 0 -3.084647 -1.134544 -0.540039 15 6 0 2.596358 0.005554 0.185971 16 6 0 0.758879 -0.697854 -0.882505 17 6 0 0.753380 0.686356 -0.888133 18 1 0 3.472039 -0.001501 -0.487813 19 1 0 0.462350 -1.357179 -1.686822 20 1 0 0.449413 1.336856 -1.696997 21 1 0 2.913206 0.011296 1.232112 22 8 0 1.794167 1.142579 -0.078671 23 8 0 1.788955 -1.141165 -0.056829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9588423 0.9997011 0.9274449 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4138936860 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.011184 -0.000253 -0.003188 Ang= 1.33 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=164757679. 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) = -500.490504430 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 -0.000189483 0.000194356 -0.000087805 2 6 0.000067714 -0.000023666 -0.000013359 3 6 0.000061283 0.000048251 0.000047455 4 6 -0.000046424 -0.000157696 -0.000032399 5 6 -0.000099612 0.000232141 -0.000025732 6 6 0.000079531 -0.000261239 0.000143351 7 1 0.000072908 -0.000004303 0.000030645 8 1 0.000041180 -0.000002361 0.000014075 9 1 0.000031544 0.000016605 0.000016608 10 1 -0.000078948 -0.000011399 -0.000095176 11 1 0.000137885 0.000148986 0.000020338 12 1 -0.000008130 -0.000149233 -0.000160798 13 1 -0.000136312 -0.000004468 0.000022573 14 1 -0.000031206 -0.000002032 0.000095184 15 6 0.000243382 0.002046603 0.000190664 16 6 0.000402521 0.000044898 -0.000074713 17 6 0.000026875 0.000210060 0.000555780 18 1 -0.000011218 0.000321005 0.000114850 19 1 0.000101481 0.000098364 0.000061056 20 1 -0.000083299 0.000068999 -0.000060971 21 1 0.000124875 -0.000180133 0.000045221 22 8 0.000571317 -0.001492260 -0.000332389 23 8 -0.001277863 -0.001141478 -0.000474459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046603 RMS 0.000404049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334612 RMS 0.000170853 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 6 7 8 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03866 0.00044 0.00220 0.00363 0.00530 Eigenvalues --- 0.01346 0.01444 0.01498 0.01603 0.02304 Eigenvalues --- 0.02432 0.02543 0.02825 0.03212 0.03536 Eigenvalues --- 0.03630 0.04079 0.04362 0.04663 0.05175 Eigenvalues --- 0.05193 0.05474 0.07051 0.07203 0.07502 Eigenvalues --- 0.07508 0.07943 0.08524 0.09145 0.09539 Eigenvalues --- 0.09738 0.10144 0.10657 0.11015 0.11803 Eigenvalues --- 0.11867 0.12644 0.14565 0.18587 0.18969 Eigenvalues --- 0.23181 0.25511 0.25644 0.25880 0.28656 Eigenvalues --- 0.29096 0.29882 0.30411 0.31511 0.31904 Eigenvalues --- 0.31914 0.32757 0.33972 0.35266 0.35273 Eigenvalues --- 0.35974 0.36065 0.37316 0.38793 0.39097 Eigenvalues --- 0.41539 0.41567 0.43838 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D82 1 -0.56644 -0.55764 -0.17673 0.17263 0.15611 D79 R21 D1 D29 D69 1 -0.15155 0.12298 0.11776 -0.11691 -0.11329 RFO step: Lambda0=4.846683976D-07 Lambda=-1.71626854D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03097674 RMS(Int)= 0.00060433 Iteration 2 RMS(Cart)= 0.00078056 RMS(Int)= 0.00015934 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61361 -0.00002 0.00000 -0.00103 -0.00101 2.61260 R2 2.86277 -0.00010 0.00000 -0.00081 -0.00081 2.86196 R3 2.05759 -0.00001 0.00000 0.00018 0.00018 2.05777 R4 4.33198 -0.00010 0.00000 0.01745 0.01745 4.34943 R5 2.66672 0.00004 0.00000 0.00090 0.00092 2.66765 R6 2.05411 -0.00001 0.00000 0.00013 0.00013 2.05424 R7 2.61327 0.00002 0.00000 -0.00060 -0.00060 2.61267 R8 2.05417 0.00001 0.00000 0.00008 0.00008 2.05425 R9 2.86243 -0.00011 0.00000 -0.00046 -0.00045 2.86199 R10 2.05791 0.00000 0.00000 -0.00012 -0.00012 2.05778 R11 4.35623 -0.00001 0.00000 -0.00725 -0.00727 4.34896 R12 2.94168 0.00026 0.00000 0.00269 0.00270 2.94438 R13 2.07616 0.00000 0.00000 -0.00068 -0.00068 2.07548 R14 2.07615 -0.00001 0.00000 0.00015 0.00015 2.07630 R15 2.07650 -0.00001 0.00000 -0.00026 -0.00026 2.07623 R16 2.07480 0.00000 0.00000 0.00075 0.00075 2.07555 R17 2.08800 -0.00006 0.00000 -0.00063 -0.00063 2.08737 R18 2.06563 0.00001 0.00000 0.00066 0.00066 2.06629 R19 2.67673 0.00123 0.00000 0.01182 0.01194 2.68867 R20 2.68967 -0.00133 0.00000 -0.01018 -0.01014 2.67953 R21 2.61582 0.00003 0.00000 -0.00193 -0.00207 2.61375 R22 2.04367 0.00005 0.00000 -0.00007 -0.00007 2.04360 R23 2.63162 0.00009 0.00000 0.00160 0.00154 2.63316 R24 2.04388 -0.00002 0.00000 -0.00025 -0.00025 2.04363 R25 2.63656 0.00001 0.00000 -0.00441 -0.00441 2.63215 A1 2.09785 0.00003 0.00000 0.00910 0.00884 2.10669 A2 2.07790 0.00002 0.00000 -0.00092 -0.00093 2.07698 A3 1.70040 0.00008 0.00000 -0.00216 -0.00202 1.69839 A4 2.02630 -0.00006 0.00000 -0.00309 -0.00289 2.02341 A5 1.65789 -0.00004 0.00000 -0.01447 -0.01463 1.64326 A6 1.73134 0.00000 0.00000 0.00477 0.00481 1.73615 A7 2.06710 -0.00002 0.00000 0.00220 0.00203 2.06912 A8 2.09879 0.00001 0.00000 -0.00228 -0.00220 2.09659 A9 2.09039 0.00000 0.00000 -0.00037 -0.00028 2.09011 A10 2.07103 0.00000 0.00000 -0.00216 -0.00235 2.06868 A11 2.08968 0.00000 0.00000 0.00050 0.00059 2.09028 A12 2.09437 0.00000 0.00000 0.00244 0.00253 2.09691 A13 2.11341 0.00002 0.00000 -0.00705 -0.00736 2.10606 A14 2.07557 0.00001 0.00000 0.00171 0.00173 2.07730 A15 1.69019 0.00008 0.00000 0.00856 0.00866 1.69885 A16 2.02246 -0.00004 0.00000 0.00070 0.00091 2.02338 A17 1.63386 -0.00005 0.00000 0.01024 0.01010 1.64396 A18 1.74347 -0.00002 0.00000 -0.00775 -0.00769 1.73579 A19 1.96797 -0.00004 0.00000 0.00207 0.00121 1.96918 A20 1.92005 -0.00004 0.00000 0.00228 0.00256 1.92261 A21 1.89106 0.00000 0.00000 -0.00572 -0.00547 1.88559 A22 1.93643 0.00008 0.00000 0.00061 0.00083 1.93727 A23 1.90608 0.00003 0.00000 -0.00056 -0.00028 1.90580 A24 1.83701 -0.00003 0.00000 0.00103 0.00091 1.83792 A25 1.96984 -0.00003 0.00000 -0.00010 -0.00097 1.96888 A26 1.88121 -0.00002 0.00000 0.00482 0.00508 1.88629 A27 1.92644 -0.00003 0.00000 -0.00443 -0.00415 1.92229 A28 1.90410 0.00008 0.00000 0.00207 0.00234 1.90645 A29 1.93593 0.00003 0.00000 0.00054 0.00077 1.93670 A30 1.84081 -0.00003 0.00000 -0.00285 -0.00298 1.83784 A31 1.93256 0.00002 0.00000 -0.00171 -0.00172 1.93084 A32 1.91774 0.00024 0.00000 0.00063 0.00069 1.91843 A33 1.91815 -0.00033 0.00000 -0.00093 -0.00086 1.91729 A34 1.91639 -0.00019 0.00000 -0.00675 -0.00672 1.90967 A35 1.90914 0.00013 0.00000 0.00553 0.00557 1.91471 A36 1.86878 0.00013 0.00000 0.00341 0.00319 1.87197 A37 1.86497 -0.00003 0.00000 0.00379 0.00355 1.86852 A38 1.53984 -0.00003 0.00000 0.00635 0.00642 1.54627 A39 1.78857 0.00014 0.00000 -0.00426 -0.00409 1.78448 A40 2.22124 0.00010 0.00000 0.00071 0.00065 2.22188 A41 1.90041 -0.00011 0.00000 -0.00024 -0.00029 1.90012 A42 2.03723 -0.00002 0.00000 -0.00419 -0.00409 2.03313 A43 1.87175 0.00004 0.00000 -0.00322 -0.00355 1.86820 A44 1.55695 0.00001 0.00000 -0.01173 -0.01163 1.54532 A45 1.77156 -0.00003 0.00000 0.01169 0.01193 1.78349 A46 2.22130 -0.00009 0.00000 -0.00144 -0.00152 2.21977 A47 1.89828 0.00013 0.00000 0.00421 0.00417 1.90245 A48 2.03406 -0.00006 0.00000 -0.00010 -0.00003 2.03403 A49 1.84251 -0.00043 0.00000 0.00095 0.00061 1.84312 A50 1.83824 0.00035 0.00000 0.00887 0.00841 1.84665 D1 0.58695 0.00006 0.00000 -0.00630 -0.00645 0.58050 D2 -2.80228 0.00004 0.00000 -0.00839 -0.00853 -2.81082 D3 -2.99267 0.00000 0.00000 0.00592 0.00588 -2.98679 D4 -0.09872 -0.00002 0.00000 0.00382 0.00380 -0.09493 D5 -1.16213 0.00006 0.00000 0.00996 0.01005 -1.15208 D6 1.73181 0.00004 0.00000 0.00786 0.00797 1.73978 D7 -0.60434 -0.00002 0.00000 0.05629 0.05629 -0.54805 D8 1.49950 0.00005 0.00000 0.06210 0.06209 1.56158 D9 -2.78166 -0.00001 0.00000 0.05907 0.05918 -2.72248 D10 2.96286 0.00002 0.00000 0.04402 0.04397 3.00683 D11 -1.21649 0.00008 0.00000 0.04983 0.04976 -1.16673 D12 0.78554 0.00002 0.00000 0.04680 0.04686 0.83240 D13 1.16876 0.00005 0.00000 0.04680 0.04667 1.21543 D14 -3.01059 0.00012 0.00000 0.05261 0.05247 -2.95813 D15 -1.00856 0.00006 0.00000 0.04958 0.04956 -0.95900 D16 0.97088 0.00003 0.00000 0.02693 0.02692 0.99780 D17 -3.06016 -0.00006 0.00000 0.02007 0.02008 -3.04008 D18 -1.01895 -0.00012 0.00000 0.01840 0.01844 -1.00051 D19 -1.14742 -0.00001 0.00000 0.02097 0.02117 -1.12625 D20 1.10473 -0.00010 0.00000 0.01412 0.01433 1.11906 D21 -3.13725 -0.00016 0.00000 0.01244 0.01268 -3.12456 D22 3.08530 0.00007 0.00000 0.02658 0.02661 3.11191 D23 -0.94573 -0.00002 0.00000 0.01972 0.01977 -0.92596 D24 1.09548 -0.00008 0.00000 0.01805 0.01813 1.11361 D25 0.01532 -0.00002 0.00000 -0.01595 -0.01596 -0.00063 D26 2.90455 -0.00002 0.00000 -0.01216 -0.01215 2.89240 D27 -2.87985 -0.00001 0.00000 -0.01358 -0.01360 -2.89345 D28 0.00938 -0.00001 0.00000 -0.00979 -0.00980 -0.00042 D29 -0.57188 -0.00004 0.00000 -0.00931 -0.00916 -0.58104 D30 2.98386 -0.00002 0.00000 0.00326 0.00331 2.98717 D31 1.14590 -0.00004 0.00000 0.00672 0.00661 1.15251 D32 2.82278 -0.00004 0.00000 -0.01282 -0.01269 2.81009 D33 0.09533 -0.00002 0.00000 -0.00025 -0.00022 0.09511 D34 -1.74262 -0.00004 0.00000 0.00321 0.00308 -1.73954 D35 0.49406 0.00006 0.00000 0.05844 0.05844 0.55250 D36 2.66577 0.00011 0.00000 0.06248 0.06237 2.72815 D37 -1.61781 0.00005 0.00000 0.06177 0.06178 -1.55603 D38 -3.04977 0.00005 0.00000 0.04653 0.04660 -3.00317 D39 -0.87805 0.00009 0.00000 0.05057 0.05053 -0.82752 D40 1.12155 0.00003 0.00000 0.04986 0.04994 1.17149 D41 -1.25512 -0.00001 0.00000 0.04317 0.04329 -1.21183 D42 0.91660 0.00004 0.00000 0.04721 0.04722 0.96382 D43 2.91619 -0.00002 0.00000 0.04650 0.04663 2.96282 D44 -1.02429 0.00008 0.00000 0.02910 0.02910 -0.99520 D45 3.01471 -0.00001 0.00000 0.02527 0.02530 3.04001 D46 0.97272 0.00001 0.00000 0.02843 0.02835 1.00106 D47 1.10356 0.00010 0.00000 0.02504 0.02486 1.12842 D48 -1.14063 0.00001 0.00000 0.02122 0.02107 -1.11956 D49 3.10057 0.00003 0.00000 0.02437 0.02411 3.12468 D50 -3.13651 0.00005 0.00000 0.02685 0.02683 -3.10968 D51 0.90249 -0.00004 0.00000 0.02303 0.02303 0.92552 D52 -1.13950 -0.00002 0.00000 0.02619 0.02607 -1.11342 D53 0.07284 -0.00004 0.00000 -0.07577 -0.07576 -0.00292 D54 -2.01786 -0.00005 0.00000 -0.08320 -0.08316 -2.10102 D55 2.24498 -0.00008 0.00000 -0.08128 -0.08137 2.16361 D56 -2.08986 -0.00002 0.00000 -0.08078 -0.08068 -2.17054 D57 2.10262 -0.00004 0.00000 -0.08821 -0.08807 2.01455 D58 0.08227 -0.00006 0.00000 -0.08629 -0.08629 -0.00402 D59 2.17613 -0.00004 0.00000 -0.08205 -0.08209 2.09404 D60 0.08542 -0.00006 0.00000 -0.08948 -0.08948 -0.00406 D61 -1.93492 -0.00009 0.00000 -0.08756 -0.08770 -2.02262 D62 1.73050 -0.00003 0.00000 0.03602 0.03597 1.76647 D63 -2.42308 0.00003 0.00000 0.02990 0.02993 -2.39315 D64 -0.35205 0.00017 0.00000 0.03478 0.03474 -0.31731 D65 -1.72215 -0.00031 0.00000 -0.04571 -0.04568 -1.76784 D66 2.43586 -0.00021 0.00000 -0.04656 -0.04659 2.38927 D67 0.36014 -0.00013 0.00000 -0.04347 -0.04346 0.31668 D68 0.03144 -0.00005 0.00000 -0.03303 -0.03300 -0.00156 D69 -1.75910 -0.00004 0.00000 -0.01378 -0.01367 -1.77276 D70 1.93427 0.00000 0.00000 -0.01926 -0.01911 1.91516 D71 1.79329 -0.00007 0.00000 -0.02106 -0.02112 1.77217 D72 0.00275 -0.00007 0.00000 -0.00181 -0.00179 0.00096 D73 -2.58706 -0.00002 0.00000 -0.00729 -0.00724 -2.59430 D74 -1.88865 -0.00015 0.00000 -0.02983 -0.02986 -1.91852 D75 2.60399 -0.00014 0.00000 -0.01059 -0.01053 2.59347 D76 0.01418 -0.00010 0.00000 -0.01606 -0.01597 -0.00180 D77 -2.20215 0.00007 0.00000 0.03323 0.03350 -2.16865 D78 -0.23121 0.00005 0.00000 0.03542 0.03549 -0.19572 D79 2.43424 0.00003 0.00000 0.02924 0.02932 2.46355 D80 2.18010 -0.00008 0.00000 -0.00929 -0.00942 2.17068 D81 0.21017 -0.00016 0.00000 -0.01254 -0.01249 0.19768 D82 -2.44632 -0.00010 0.00000 -0.01668 -0.01656 -2.46288 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.149726 0.001800 NO RMS Displacement 0.030977 0.001200 NO Predicted change in Energy=-9.763161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746813 -1.665874 0.047054 2 6 0 -1.067322 -1.004333 1.217962 3 6 0 -1.068225 0.407324 1.216809 4 6 0 -0.747734 1.066836 0.044709 5 6 0 0.258956 0.478904 -0.922048 6 6 0 0.257937 -1.079193 -0.922451 7 1 0 -0.884080 -2.744890 -0.004267 8 1 0 -1.532218 -1.543451 2.039495 9 1 0 -1.534114 0.947346 2.037192 10 1 0 -0.885773 2.145641 -0.009139 11 1 0 0.087689 0.872823 -1.932863 12 1 0 1.255915 -1.441810 -0.640170 13 1 0 0.082053 -1.471796 -1.933031 14 1 0 1.256506 0.839410 -0.635458 15 6 0 -4.438140 -0.297602 -0.143037 16 6 0 -2.573754 0.390429 -1.181846 17 6 0 -2.574445 -0.992705 -1.179344 18 1 0 -5.317968 -0.298146 -0.810883 19 1 0 -2.247104 1.044226 -1.978926 20 1 0 -2.247155 -1.647903 -1.975029 21 1 0 -4.750007 -0.297912 0.904980 22 8 0 -3.635393 -1.444300 -0.397965 23 8 0 -3.636909 0.843002 -0.403086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382529 0.000000 3 C 2.402037 1.411658 0.000000 4 C 2.732712 2.401750 1.382566 0.000000 5 C 2.559454 2.922096 2.518183 1.514499 0.000000 6 C 1.514483 2.518588 2.923162 2.559730 1.558097 7 H 1.088923 2.134704 3.385467 3.814479 3.541427 8 H 2.145151 1.087058 2.167401 3.377601 4.008612 9 H 3.377782 2.167506 1.087063 2.145381 3.491653 10 H 3.814462 3.385421 2.134944 1.088933 2.218518 11 H 3.325876 3.845187 3.387221 2.155543 1.098295 12 H 2.129178 3.006904 3.502755 3.282831 2.182321 13 H 2.155324 3.386493 3.843920 3.323350 2.204226 14 H 3.279567 3.497818 3.003659 2.128692 1.098729 15 C 3.941344 3.703268 3.701679 3.939040 4.824160 16 C 3.012688 3.158128 2.832039 2.301372 2.845974 17 C 2.301618 2.831718 3.157582 3.012788 3.203122 18 H 4.847907 4.762657 4.761254 4.845850 5.631896 19 H 3.701366 3.975999 3.465274 2.518674 2.777933 20 H 2.517969 3.464300 3.975130 3.701002 3.451473 21 H 4.316586 3.762865 3.761663 4.315182 5.388059 22 O 2.931046 3.065906 3.553358 3.852316 4.374851 23 O 3.853536 3.555730 3.067900 2.932227 3.947106 6 7 8 9 10 6 C 0.000000 7 H 2.218516 0.000000 8 H 3.491894 2.457744 0.000000 9 H 4.009713 4.268807 2.490799 0.000000 10 H 3.541436 4.890535 4.268981 2.458400 0.000000 11 H 2.204605 4.213273 4.923628 4.289189 2.503679 12 H 1.098696 2.584950 3.868414 4.545393 4.225498 13 H 1.098336 2.504858 4.288586 4.922084 4.209976 14 H 2.181866 4.222288 4.539867 3.865524 2.586093 15 C 4.824055 4.317385 3.841870 3.838836 4.313546 16 C 3.200867 3.751256 3.898939 3.428296 2.702830 17 C 2.845323 2.703385 3.427898 3.897716 3.751028 18 H 5.631448 5.128017 4.899729 4.896972 5.124378 19 H 3.449678 4.484921 4.832685 4.080067 2.635602 20 H 2.776119 2.635385 4.079025 4.831321 4.484313 21 H 5.387895 4.664742 3.632169 3.629675 4.662497 22 O 3.945429 3.068592 3.220930 4.008158 4.538642 23 O 4.374288 4.539834 4.011370 3.222979 3.069335 11 12 13 14 15 11 H 0.000000 12 H 2.897126 0.000000 13 H 2.344626 1.746522 0.000000 14 H 1.746571 2.281225 2.899087 0.000000 15 C 5.005646 5.829117 5.001495 5.827887 0.000000 16 C 2.807135 4.279822 3.329486 3.894999 2.242419 17 C 3.336906 3.894105 2.802597 4.281196 2.242869 18 H 5.643681 6.674807 5.638874 6.674468 1.104589 19 H 2.341528 4.499309 3.428913 3.757943 3.157789 20 H 3.436180 3.754439 2.336234 4.500757 3.159101 21 H 5.729509 6.306115 5.725479 6.304336 1.093436 22 O 4.646107 4.897301 4.022013 5.403925 1.422781 23 O 4.026628 5.405210 4.640010 4.898931 1.417947 16 17 18 19 20 16 C 0.000000 17 C 1.383137 0.000000 18 H 2.853500 2.853962 0.000000 19 H 1.081429 2.212594 3.549155 0.000000 20 H 2.211471 1.081442 3.550630 2.692132 0.000000 21 H 3.092690 3.091960 1.807420 4.047564 4.047369 22 O 2.260039 1.392875 2.077313 3.258764 2.110874 23 O 1.393408 2.258589 2.072312 2.110763 3.256843 21 22 23 21 H 0.000000 22 O 2.062580 0.000000 23 O 2.061968 2.287307 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104580 1.366345 0.285426 2 6 0 -0.817141 0.706811 1.466011 3 6 0 -0.815953 -0.704846 1.467224 4 6 0 -1.103103 -1.366366 0.287637 5 6 0 -2.082199 -0.780258 -0.708133 6 6 0 -2.081449 0.777836 -0.711089 7 1 0 -0.966111 2.445306 0.236213 8 1 0 -0.375724 1.247390 2.299450 9 1 0 -0.373318 -1.243407 2.301329 10 1 0 -0.963406 -2.445227 0.239496 11 1 0 -1.882389 -1.175808 -1.713055 12 1 0 -3.087064 1.140694 -0.457700 13 1 0 -1.877171 1.168810 -1.716948 14 1 0 -3.087380 -1.140515 -0.449226 15 6 0 2.590888 -0.001406 0.201905 16 6 0 0.756701 -0.691573 -0.887989 17 6 0 0.757073 0.691564 -0.887761 18 1 0 3.489223 -0.001766 -0.440831 19 1 0 0.452804 -1.346759 -1.692891 20 1 0 0.452263 1.345373 -1.693455 21 1 0 2.873039 0.000706 1.258309 22 8 0 1.795454 1.144688 -0.077487 23 8 0 1.797524 -1.142618 -0.078773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541073 0.9986329 0.9269785 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1263790086 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006409 0.000578 -0.001762 Ang= 0.76 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=164757679. 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) = -500.490577496 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 0.000111915 -0.000115323 0.000013805 2 6 -0.000039535 0.000097861 0.000056424 3 6 -0.000033322 -0.000100930 0.000003370 4 6 0.000026930 0.000128140 0.000007288 5 6 0.000081470 -0.000175888 -0.000001452 6 6 -0.000058435 0.000195413 -0.000118988 7 1 -0.000011168 -0.000007688 0.000012338 8 1 -0.000017048 0.000004900 -0.000003418 9 1 -0.000008888 -0.000008008 -0.000005696 10 1 -0.000003946 0.000002764 0.000038501 11 1 -0.000018508 -0.000082739 -0.000033930 12 1 0.000030026 0.000085823 0.000040726 13 1 0.000012278 0.000031009 -0.000022260 14 1 0.000014278 -0.000038677 0.000017649 15 6 -0.000041082 -0.001569732 0.000158898 16 6 -0.000231339 0.000009807 0.000083703 17 6 0.000197011 -0.000322511 -0.000167946 18 1 -0.000035727 -0.000279623 0.000015142 19 1 0.000003346 -0.000029340 0.000012760 20 1 0.000028294 -0.000083351 0.000058181 21 1 0.000014772 0.000161439 0.000003103 22 8 -0.000684045 0.001085733 -0.000176196 23 8 0.000662721 0.001010921 0.000008000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569732 RMS 0.000298940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034001 RMS 0.000129409 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 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03852 -0.00010 0.00177 0.00357 0.00550 Eigenvalues --- 0.01346 0.01446 0.01498 0.01603 0.02305 Eigenvalues --- 0.02438 0.02545 0.02823 0.03210 0.03543 Eigenvalues --- 0.03632 0.04080 0.04362 0.04675 0.05174 Eigenvalues --- 0.05199 0.05473 0.07043 0.07205 0.07501 Eigenvalues --- 0.07507 0.07949 0.08524 0.09151 0.09549 Eigenvalues --- 0.10007 0.10211 0.10659 0.11133 0.11804 Eigenvalues --- 0.11868 0.12661 0.14570 0.18634 0.18978 Eigenvalues --- 0.23694 0.25514 0.25763 0.25894 0.28660 Eigenvalues --- 0.29271 0.29885 0.30412 0.31512 0.31913 Eigenvalues --- 0.31949 0.32770 0.33982 0.35267 0.35274 Eigenvalues --- 0.35974 0.36066 0.37440 0.38794 0.39121 Eigenvalues --- 0.41574 0.41585 0.43842 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D82 1 0.56299 0.56168 0.17552 -0.17272 -0.15706 D79 R21 D1 D29 D69 1 0.15435 -0.12293 -0.11734 0.11701 0.11292 RFO step: Lambda0=7.421763714D-08 Lambda=-1.02550403D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06645754 RMS(Int)= 0.00281695 Iteration 2 RMS(Cart)= 0.00369627 RMS(Int)= 0.00068935 Iteration 3 RMS(Cart)= 0.00000709 RMS(Int)= 0.00068933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61260 0.00008 0.00000 0.00197 0.00203 2.61463 R2 2.86196 0.00009 0.00000 0.00146 0.00149 2.86345 R3 2.05777 0.00001 0.00000 -0.00037 -0.00037 2.05739 R4 4.34943 0.00005 0.00000 -0.03826 -0.03840 4.31103 R5 2.66765 -0.00007 0.00000 -0.00090 -0.00076 2.66688 R6 2.05424 0.00000 0.00000 0.00014 0.00014 2.05438 R7 2.61267 0.00002 0.00000 0.00037 0.00043 2.61310 R8 2.05425 0.00000 0.00000 0.00034 0.00034 2.05459 R9 2.86199 0.00011 0.00000 0.00023 0.00031 2.86230 R10 2.05778 0.00000 0.00000 0.00031 0.00031 2.05809 R11 4.34896 0.00002 0.00000 0.03414 0.03411 4.38307 R12 2.94438 -0.00020 0.00000 -0.00270 -0.00255 2.94183 R13 2.07548 0.00000 0.00000 0.00134 0.00134 2.07682 R14 2.07630 0.00001 0.00000 -0.00009 -0.00009 2.07620 R15 2.07623 0.00001 0.00000 0.00024 0.00024 2.07647 R16 2.07555 0.00001 0.00000 -0.00122 -0.00122 2.07433 R17 2.08737 0.00002 0.00000 -0.00128 -0.00128 2.08609 R18 2.06629 0.00000 0.00000 0.00213 0.00213 2.06843 R19 2.68867 -0.00093 0.00000 0.00918 0.00928 2.69795 R20 2.67953 0.00103 0.00000 -0.00449 -0.00415 2.67538 R21 2.61375 0.00012 0.00000 -0.00090 -0.00147 2.61228 R22 2.04360 -0.00003 0.00000 -0.00101 -0.00101 2.04259 R23 2.63316 0.00003 0.00000 -0.00978 -0.00967 2.62349 R24 2.04363 0.00002 0.00000 0.00011 0.00011 2.04374 R25 2.63215 -0.00001 0.00000 0.00056 0.00027 2.63242 A1 2.10669 -0.00003 0.00000 -0.01678 -0.01785 2.08883 A2 2.07698 -0.00002 0.00000 0.00044 0.00040 2.07738 A3 1.69839 -0.00002 0.00000 0.01379 0.01424 1.71263 A4 2.02341 0.00005 0.00000 0.00430 0.00497 2.02838 A5 1.64326 0.00001 0.00000 0.02537 0.02484 1.66811 A6 1.73615 0.00000 0.00000 -0.01063 -0.01040 1.72575 A7 2.06912 0.00002 0.00000 -0.00375 -0.00430 2.06483 A8 2.09659 0.00000 0.00000 0.00400 0.00425 2.10084 A9 2.09011 -0.00001 0.00000 0.00096 0.00124 2.09135 A10 2.06868 0.00001 0.00000 0.00378 0.00324 2.07192 A11 2.09028 0.00000 0.00000 0.00002 0.00029 2.09057 A12 2.09691 0.00000 0.00000 -0.00402 -0.00375 2.09315 A13 2.10606 -0.00003 0.00000 0.01403 0.01294 2.11899 A14 2.07730 0.00000 0.00000 -0.00173 -0.00169 2.07561 A15 1.69885 -0.00002 0.00000 -0.01411 -0.01369 1.68516 A16 2.02338 0.00004 0.00000 -0.00248 -0.00174 2.02164 A17 1.64396 0.00002 0.00000 -0.02205 -0.02259 1.62137 A18 1.73579 0.00000 0.00000 0.01312 0.01336 1.74915 A19 1.96918 0.00004 0.00000 -0.00056 -0.00339 1.96579 A20 1.92261 0.00003 0.00000 -0.00488 -0.00399 1.91862 A21 1.88559 0.00000 0.00000 0.00865 0.00952 1.89511 A22 1.93727 -0.00006 0.00000 0.00044 0.00117 1.93844 A23 1.90580 -0.00003 0.00000 -0.00083 0.00011 1.90590 A24 1.83792 0.00003 0.00000 -0.00266 -0.00309 1.83483 A25 1.96888 0.00002 0.00000 0.00164 -0.00136 1.96752 A26 1.88629 0.00002 0.00000 -0.00902 -0.00819 1.87810 A27 1.92229 0.00002 0.00000 0.00714 0.00815 1.93044 A28 1.90645 -0.00007 0.00000 -0.00347 -0.00257 1.90387 A29 1.93670 -0.00001 0.00000 -0.00160 -0.00076 1.93594 A30 1.83784 0.00002 0.00000 0.00518 0.00474 1.84258 A31 1.93084 -0.00001 0.00000 -0.00625 -0.00628 1.92456 A32 1.91843 -0.00024 0.00000 0.00406 0.00461 1.92304 A33 1.91729 0.00026 0.00000 -0.00110 -0.00038 1.91690 A34 1.90967 0.00016 0.00000 -0.00378 -0.00329 1.90638 A35 1.91471 -0.00012 0.00000 0.00071 0.00103 1.91574 A36 1.87197 -0.00005 0.00000 0.00675 0.00462 1.87659 A37 1.86852 0.00001 0.00000 -0.00769 -0.00879 1.85973 A38 1.54627 0.00000 0.00000 -0.02088 -0.02045 1.52582 A39 1.78448 -0.00006 0.00000 0.02483 0.02581 1.81029 A40 2.22188 -0.00005 0.00000 0.00554 0.00537 2.22725 A41 1.90012 0.00007 0.00000 0.00148 0.00099 1.90111 A42 2.03313 0.00000 0.00000 -0.00314 -0.00259 2.03055 A43 1.86820 -0.00003 0.00000 0.00834 0.00731 1.87552 A44 1.54532 -0.00001 0.00000 0.02516 0.02559 1.57092 A45 1.78349 0.00008 0.00000 -0.01339 -0.01219 1.77130 A46 2.21977 0.00008 0.00000 -0.00828 -0.00844 2.21133 A47 1.90245 -0.00012 0.00000 0.00595 0.00519 1.90765 A48 2.03403 0.00003 0.00000 -0.01064 -0.01020 2.02383 A49 1.84312 0.00038 0.00000 0.01255 0.00891 1.85203 A50 1.84665 -0.00027 0.00000 0.01964 0.01707 1.86372 D1 0.58050 -0.00003 0.00000 0.01942 0.01888 0.59939 D2 -2.81082 -0.00002 0.00000 0.02498 0.02444 -2.78638 D3 -2.98679 -0.00001 0.00000 -0.01142 -0.01146 -2.99826 D4 -0.09493 0.00000 0.00000 -0.00586 -0.00591 -0.10084 D5 -1.15208 -0.00002 0.00000 -0.01542 -0.01492 -1.16700 D6 1.73978 -0.00002 0.00000 -0.00986 -0.00937 1.73042 D7 -0.54805 0.00004 0.00000 -0.10869 -0.10856 -0.65660 D8 1.56158 -0.00003 0.00000 -0.11819 -0.11817 1.44341 D9 -2.72248 0.00002 0.00000 -0.11326 -0.11281 -2.83529 D10 3.00683 0.00003 0.00000 -0.07804 -0.07817 2.92865 D11 -1.16673 -0.00004 0.00000 -0.08755 -0.08779 -1.25451 D12 0.83240 0.00001 0.00000 -0.08261 -0.08243 0.74997 D13 1.21543 0.00001 0.00000 -0.07991 -0.08033 1.13510 D14 -2.95813 -0.00005 0.00000 -0.08941 -0.08995 -3.04807 D15 -0.95900 0.00000 0.00000 -0.08448 -0.08459 -1.04359 D16 0.99780 -0.00003 0.00000 -0.05698 -0.05718 0.94062 D17 -3.04008 0.00004 0.00000 -0.05468 -0.05461 -3.09469 D18 -1.00051 0.00008 0.00000 -0.06092 -0.06034 -1.06085 D19 -1.12625 0.00000 0.00000 -0.04708 -0.04670 -1.17295 D20 1.11906 0.00007 0.00000 -0.04478 -0.04413 1.07493 D21 -3.12456 0.00011 0.00000 -0.05101 -0.04986 3.10876 D22 3.11191 -0.00005 0.00000 -0.05543 -0.05557 3.05635 D23 -0.92596 0.00002 0.00000 -0.05313 -0.05300 -0.97896 D24 1.11361 0.00006 0.00000 -0.05936 -0.05873 1.05488 D25 -0.00063 0.00000 0.00000 0.02544 0.02539 0.02476 D26 2.89240 0.00001 0.00000 0.02390 0.02388 2.91628 D27 -2.89345 -0.00001 0.00000 0.01946 0.01942 -2.87403 D28 -0.00042 0.00000 0.00000 0.01792 0.01791 0.01749 D29 -0.58104 0.00003 0.00000 0.01586 0.01632 -0.56472 D30 2.98717 0.00001 0.00000 -0.00949 -0.00937 2.97780 D31 1.15251 0.00003 0.00000 -0.01585 -0.01630 1.13621 D32 2.81009 0.00002 0.00000 0.01680 0.01723 2.82733 D33 0.09511 0.00000 0.00000 -0.00854 -0.00845 0.08666 D34 -1.73954 0.00002 0.00000 -0.01490 -0.01539 -1.75493 D35 0.55250 -0.00001 0.00000 -0.10518 -0.10514 0.44736 D36 2.72815 -0.00005 0.00000 -0.10875 -0.10911 2.61904 D37 -1.55603 0.00001 0.00000 -0.10970 -0.10965 -1.66568 D38 -3.00317 0.00000 0.00000 -0.08057 -0.08033 -3.08350 D39 -0.82752 -0.00004 0.00000 -0.08414 -0.08430 -0.91182 D40 1.17149 0.00001 0.00000 -0.08509 -0.08484 1.08665 D41 -1.21183 0.00001 0.00000 -0.07759 -0.07715 -1.28898 D42 0.96382 -0.00002 0.00000 -0.08116 -0.08112 0.88270 D43 2.96282 0.00003 0.00000 -0.08211 -0.08166 2.88117 D44 -0.99520 -0.00003 0.00000 -0.05695 -0.05677 -1.05197 D45 3.04001 0.00002 0.00000 -0.05340 -0.05341 2.98660 D46 1.00106 0.00002 0.00000 -0.04740 -0.04781 0.95325 D47 1.12842 -0.00007 0.00000 -0.04928 -0.04974 1.07868 D48 -1.11956 -0.00001 0.00000 -0.04573 -0.04638 -1.16594 D49 3.12468 -0.00001 0.00000 -0.03973 -0.04078 3.08390 D50 -3.10968 -0.00002 0.00000 -0.05459 -0.05453 3.11897 D51 0.92552 0.00003 0.00000 -0.05104 -0.05116 0.87436 D52 -1.11342 0.00003 0.00000 -0.04504 -0.04557 -1.15899 D53 -0.00292 -0.00001 0.00000 0.14008 0.13998 0.13706 D54 -2.10102 0.00000 0.00000 0.15281 0.15293 -1.94809 D55 2.16361 0.00003 0.00000 0.14950 0.14913 2.31274 D56 -2.17054 -0.00003 0.00000 0.14660 0.14687 -2.02368 D57 2.01455 -0.00002 0.00000 0.15933 0.15981 2.17436 D58 -0.00402 0.00001 0.00000 0.15601 0.15601 0.15200 D59 2.09404 -0.00001 0.00000 0.15007 0.14988 2.24392 D60 -0.00406 0.00001 0.00000 0.16281 0.16283 0.15877 D61 -2.02262 0.00003 0.00000 0.15949 0.15903 -1.86359 D62 1.76647 0.00017 0.00000 0.13562 0.13512 1.90159 D63 -2.39315 0.00011 0.00000 0.12803 0.12814 -2.26501 D64 -0.31731 0.00003 0.00000 0.13068 0.13021 -0.18711 D65 -1.76784 0.00012 0.00000 -0.11862 -0.11837 -1.88621 D66 2.38927 0.00005 0.00000 -0.11060 -0.11098 2.27829 D67 0.31668 -0.00005 0.00000 -0.11037 -0.11029 0.20640 D68 -0.00156 0.00002 0.00000 0.06630 0.06631 0.06475 D69 -1.77276 0.00003 0.00000 0.02950 0.02992 -1.74285 D70 1.91516 0.00005 0.00000 0.05757 0.05813 1.97329 D71 1.77217 0.00001 0.00000 0.03442 0.03401 1.80618 D72 0.00096 0.00001 0.00000 -0.00239 -0.00237 -0.00141 D73 -2.59430 0.00003 0.00000 0.02568 0.02583 -2.56847 D74 -1.91852 0.00006 0.00000 0.04077 0.04041 -1.87811 D75 2.59347 0.00006 0.00000 0.00396 0.00402 2.59749 D76 -0.00180 0.00008 0.00000 0.03203 0.03223 0.03043 D77 -2.16865 0.00004 0.00000 0.04461 0.04572 -2.12293 D78 -0.19572 0.00005 0.00000 0.04805 0.04833 -0.14739 D79 2.46355 0.00007 0.00000 0.05652 0.05659 2.52014 D80 2.17068 -0.00004 0.00000 -0.09429 -0.09535 2.07533 D81 0.19768 0.00001 0.00000 -0.09970 -0.09982 0.09785 D82 -2.46288 0.00000 0.00000 -0.07510 -0.07494 -2.53782 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.304046 0.001800 NO RMS Displacement 0.066394 0.001200 NO Predicted change in Energy=-4.099409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794926 -1.659157 0.036231 2 6 0 -1.120572 -0.994897 1.205452 3 6 0 -1.067700 0.415355 1.210868 4 6 0 -0.722975 1.071695 0.043605 5 6 0 0.243119 0.460365 -0.949947 6 6 0 0.276471 -1.094183 -0.874246 7 1 0 -0.960276 -2.733535 -0.024542 8 1 0 -1.621045 -1.520320 2.014964 9 1 0 -1.513683 0.969314 2.033255 10 1 0 -0.829740 2.154540 -0.003043 11 1 0 0.000903 0.801241 -1.966288 12 1 0 1.250760 -1.413818 -0.479276 13 1 0 0.204991 -1.537027 -1.876095 14 1 0 1.248869 0.853628 -0.747688 15 6 0 -4.414072 -0.334363 -0.119512 16 6 0 -2.580510 0.421801 -1.183959 17 6 0 -2.556355 -0.959460 -1.233463 18 1 0 -5.359997 -0.306715 -0.687917 19 1 0 -2.257575 1.115033 -1.947811 20 1 0 -2.207476 -1.570774 -2.054571 21 1 0 -4.618460 -0.393310 0.954184 22 8 0 -3.635975 -1.464948 -0.512769 23 8 0 -3.651872 0.825559 -0.398773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383605 0.000000 3 C 2.399537 1.411254 0.000000 4 C 2.731809 2.403908 1.382794 0.000000 5 C 2.557823 2.936526 2.527725 1.514664 0.000000 6 C 1.515274 2.507335 2.903998 2.555850 1.556748 7 H 1.088725 2.135753 3.384271 3.813231 3.536316 8 H 2.148751 1.087130 2.167856 3.378066 4.023546 9 H 3.378398 2.167469 1.087240 2.143457 3.499267 10 H 3.814058 3.385853 2.134237 1.089095 2.217630 11 H 3.270624 3.813627 3.374187 2.153326 1.099006 12 H 2.123858 2.938880 3.402605 3.216646 2.179320 13 H 2.161421 3.398081 3.867929 3.369243 2.201994 14 H 3.332524 3.584139 3.065048 2.135853 1.098680 15 C 3.857143 3.610953 3.678341 3.953201 4.796941 16 C 3.001260 3.138111 2.832637 2.319420 2.833572 17 C 2.281300 2.830377 3.175053 3.019565 3.151720 18 H 4.815949 4.693738 4.748745 4.892557 5.661447 19 H 3.711050 3.960764 3.447115 2.514480 2.770883 20 H 2.524790 3.484357 3.988344 3.686289 3.369145 21 H 4.130910 3.558127 3.650715 4.260305 5.290504 22 O 2.900117 3.082286 3.619738 3.902522 4.352623 23 O 3.811191 3.506434 3.071995 2.972325 3.950710 6 7 8 9 10 6 C 0.000000 7 H 2.222389 0.000000 8 H 3.482771 2.463350 0.000000 9 H 3.989515 4.272222 2.492015 0.000000 10 H 3.540749 4.889865 4.266511 2.453375 0.000000 11 H 2.204795 4.145947 4.885768 4.280019 2.525018 12 H 1.098822 2.614788 3.805239 4.431058 4.157940 13 H 1.097688 2.493537 4.298259 4.951626 4.266926 14 H 2.180721 4.274459 4.637271 3.921571 2.562710 15 C 4.811252 4.206394 3.709917 3.840082 4.365277 16 C 3.249072 3.731696 3.863356 3.433417 2.731693 17 C 2.858687 2.675126 3.426609 3.934307 3.767244 18 H 5.694260 5.068241 4.770553 4.881307 5.200967 19 H 3.529102 4.493709 4.801442 4.052591 2.627054 20 H 2.791110 2.651139 4.111881 4.862480 4.470446 21 H 5.272071 4.451615 3.373412 3.558198 4.665000 22 O 3.946563 3.001173 3.233024 4.112419 4.608196 23 O 4.398109 4.477933 3.931099 3.241493 3.144396 11 12 13 14 15 11 H 0.000000 12 H 2.946156 0.000000 13 H 2.348889 1.749262 0.000000 14 H 1.745036 2.283279 2.842220 0.000000 15 C 4.918555 5.777974 5.086032 5.820209 0.000000 16 C 2.723914 4.306357 3.474920 3.878267 2.250952 17 C 3.190089 3.907604 2.893370 4.242994 2.254495 18 H 5.621481 6.706066 5.821900 6.710222 1.103913 19 H 2.280248 4.567286 3.619778 3.715344 3.177092 20 H 3.242096 3.803366 2.419295 4.419501 3.184687 21 H 5.594160 6.127316 5.708262 6.235125 1.094565 22 O 4.524954 4.887117 4.076379 5.412272 1.427694 23 O 3.974979 5.390463 4.758117 4.913227 1.415752 16 17 18 19 20 16 C 0.000000 17 C 1.382359 0.000000 18 H 2.915878 2.929864 0.000000 19 H 1.080892 2.214291 3.637819 0.000000 20 H 2.206235 1.081499 3.661144 2.688395 0.000000 21 H 3.064198 3.059184 1.803850 4.033666 4.031362 22 O 2.263697 1.393017 2.084331 3.258164 2.104509 23 O 1.388292 2.254585 2.069623 2.104134 3.251208 21 22 23 21 H 0.000000 22 O 2.065343 0.000000 23 O 2.061657 2.293397 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048211 1.355441 0.338409 2 6 0 -0.766730 0.643531 1.490935 3 6 0 -0.833061 -0.765253 1.440291 4 6 0 -1.146141 -1.372772 0.238201 5 6 0 -2.073873 -0.713631 -0.761325 6 6 0 -2.094971 0.837155 -0.626851 7 1 0 -0.870851 2.429532 0.324401 8 1 0 -0.287688 1.132251 2.335638 9 1 0 -0.419083 -1.354974 2.254504 10 1 0 -1.048155 -2.454120 0.153267 11 1 0 -1.802234 -1.017968 -1.781817 12 1 0 -3.078432 1.151837 -0.251098 13 1 0 -1.987039 1.317187 -1.608095 14 1 0 -3.089292 -1.103582 -0.606530 15 6 0 2.561407 -0.000980 0.247115 16 6 0 0.756072 -0.696286 -0.903580 17 6 0 0.746568 0.686037 -0.900541 18 1 0 3.524869 -0.016972 -0.291502 19 1 0 0.451410 -1.356323 -1.703492 20 1 0 0.430140 1.331983 -1.708171 21 1 0 2.731607 0.014692 1.328253 22 8 0 1.807106 1.152053 -0.126859 23 8 0 1.797693 -1.141177 -0.100803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9489182 1.0021640 0.9312247 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4392446985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 -0.017016 -0.001239 0.004604 Ang= -2.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490325309 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 0.000170526 -0.000153901 -0.000133461 2 6 -0.000004262 0.000209275 0.000163232 3 6 0.000190209 -0.000109517 0.000229858 4 6 -0.000171798 0.000058257 -0.000051836 5 6 0.000039768 -0.000066089 -0.000045255 6 6 -0.000037959 0.000178981 0.000028519 7 1 0.000052363 -0.000022827 -0.000045703 8 1 -0.000007324 -0.000002064 0.000017353 9 1 -0.000028566 -0.000004945 -0.000022729 10 1 -0.000079912 -0.000022972 -0.000064005 11 1 0.000203662 0.000050269 -0.000063379 12 1 0.000094443 -0.000060397 -0.000197829 13 1 -0.000242995 0.000089086 0.000005079 14 1 -0.000027701 -0.000084215 0.000214932 15 6 -0.000156250 -0.004365921 0.000343740 16 6 0.000097003 0.000119472 -0.000235499 17 6 0.000503521 -0.001378045 -0.000450400 18 1 0.000397069 -0.000934916 -0.000371254 19 1 -0.000058722 -0.000115931 -0.000094022 20 1 0.000033122 -0.000152647 0.000050844 21 1 -0.000226860 0.000424266 0.000023885 22 8 -0.001910387 0.003113116 0.000202463 23 8 0.001171051 0.003231667 0.000495466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004365921 RMS 0.000843509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002928475 RMS 0.000385648 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 10 11 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 --- -0.03832 0.00070 0.00160 0.00346 0.00435 Eigenvalues --- 0.01345 0.01446 0.01497 0.01602 0.02307 Eigenvalues --- 0.02431 0.02545 0.02806 0.03208 0.03548 Eigenvalues --- 0.03637 0.04078 0.04361 0.04675 0.05165 Eigenvalues --- 0.05199 0.05475 0.06970 0.07200 0.07490 Eigenvalues --- 0.07507 0.07953 0.08523 0.09131 0.09553 Eigenvalues --- 0.10100 0.10235 0.10659 0.11185 0.11803 Eigenvalues --- 0.11870 0.12692 0.14559 0.18612 0.18977 Eigenvalues --- 0.24068 0.25502 0.25849 0.25997 0.28634 Eigenvalues --- 0.29637 0.29899 0.30411 0.31511 0.31911 Eigenvalues --- 0.32022 0.32770 0.33981 0.35267 0.35275 Eigenvalues --- 0.35974 0.36066 0.37575 0.38795 0.39147 Eigenvalues --- 0.41560 0.41646 0.43837 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D82 1 0.58093 0.54180 0.18015 -0.16804 -0.16185 D79 R21 D1 D69 D29 1 0.14556 -0.12293 -0.12043 0.11787 0.11396 RFO step: Lambda0=4.375197780D-07 Lambda=-3.78879331D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04082500 RMS(Int)= 0.00105598 Iteration 2 RMS(Cart)= 0.00137554 RMS(Int)= 0.00025962 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00025962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61463 0.00028 0.00000 -0.00102 -0.00100 2.61363 R2 2.86345 -0.00001 0.00000 -0.00088 -0.00087 2.86258 R3 2.05739 0.00002 0.00000 0.00024 0.00024 2.05763 R4 4.31103 0.00002 0.00000 0.02703 0.02700 4.33803 R5 2.66688 -0.00004 0.00000 0.00011 0.00017 2.66705 R6 2.05438 0.00002 0.00000 -0.00005 -0.00005 2.05433 R7 2.61310 0.00012 0.00000 0.00005 0.00009 2.61319 R8 2.05459 -0.00001 0.00000 -0.00024 -0.00024 2.05435 R9 2.86230 0.00011 0.00000 0.00006 0.00009 2.86239 R10 2.05809 -0.00001 0.00000 -0.00022 -0.00022 2.05788 R11 4.38307 0.00007 0.00000 -0.02431 -0.02434 4.35872 R12 2.94183 -0.00009 0.00000 0.00079 0.00084 2.94267 R13 2.07682 0.00003 0.00000 -0.00077 -0.00077 2.07605 R14 2.07620 -0.00002 0.00000 0.00000 0.00000 2.07621 R15 2.07647 0.00003 0.00000 -0.00005 -0.00005 2.07642 R16 2.07433 -0.00003 0.00000 0.00070 0.00070 2.07503 R17 2.08609 -0.00017 0.00000 0.00063 0.00063 2.08672 R18 2.06843 0.00004 0.00000 -0.00132 -0.00132 2.06710 R19 2.69795 -0.00271 0.00000 -0.01471 -0.01466 2.68329 R20 2.67538 0.00293 0.00000 0.01146 0.01156 2.68695 R21 2.61228 0.00064 0.00000 0.00229 0.00208 2.61436 R22 2.04259 -0.00003 0.00000 0.00074 0.00074 2.04333 R23 2.62349 0.00083 0.00000 0.00656 0.00659 2.63008 R24 2.04374 0.00006 0.00000 -0.00019 -0.00019 2.04355 R25 2.63242 0.00004 0.00000 0.00032 0.00022 2.63264 A1 2.08883 -0.00006 0.00000 0.01143 0.01100 2.09983 A2 2.07738 0.00001 0.00000 0.00011 0.00011 2.07749 A3 1.71263 0.00013 0.00000 -0.00978 -0.00961 1.70302 A4 2.02838 0.00005 0.00000 -0.00307 -0.00283 2.02555 A5 1.66811 -0.00009 0.00000 -0.01530 -0.01545 1.65266 A6 1.72575 -0.00005 0.00000 0.00615 0.00622 1.73197 A7 2.06483 0.00005 0.00000 0.00301 0.00281 2.06764 A8 2.10084 -0.00002 0.00000 -0.00274 -0.00265 2.09819 A9 2.09135 -0.00003 0.00000 -0.00094 -0.00084 2.09051 A10 2.07192 -0.00003 0.00000 -0.00161 -0.00179 2.07012 A11 2.09057 0.00002 0.00000 -0.00043 -0.00034 2.09023 A12 2.09315 0.00001 0.00000 0.00195 0.00203 2.09519 A13 2.11899 -0.00005 0.00000 -0.00738 -0.00778 2.11121 A14 2.07561 0.00004 0.00000 0.00081 0.00081 2.07642 A15 1.68516 0.00016 0.00000 0.00896 0.00911 1.69427 A16 2.02164 0.00000 0.00000 0.00053 0.00080 2.02244 A17 1.62137 -0.00007 0.00000 0.01431 0.01409 1.63546 A18 1.74915 -0.00006 0.00000 -0.00828 -0.00818 1.74098 A19 1.96579 0.00007 0.00000 0.00376 0.00272 1.96851 A20 1.91862 0.00000 0.00000 0.00194 0.00227 1.92089 A21 1.89511 -0.00002 0.00000 -0.00606 -0.00574 1.88936 A22 1.93844 -0.00003 0.00000 -0.00170 -0.00143 1.93702 A23 1.90590 -0.00004 0.00000 -0.00061 -0.00026 1.90564 A24 1.83483 0.00002 0.00000 0.00240 0.00225 1.83708 A25 1.96752 0.00003 0.00000 0.00294 0.00186 1.96938 A26 1.87810 0.00003 0.00000 0.00436 0.00465 1.88275 A27 1.93044 -0.00003 0.00000 -0.00540 -0.00504 1.92540 A28 1.90387 -0.00005 0.00000 0.00052 0.00084 1.90471 A29 1.93594 0.00001 0.00000 -0.00007 0.00023 1.93617 A30 1.84258 0.00001 0.00000 -0.00246 -0.00261 1.83997 A31 1.92456 0.00013 0.00000 0.00451 0.00450 1.92906 A32 1.92304 -0.00109 0.00000 -0.00599 -0.00582 1.91722 A33 1.91690 0.00061 0.00000 0.00063 0.00092 1.91782 A34 1.90638 0.00051 0.00000 0.00715 0.00739 1.91377 A35 1.91574 -0.00027 0.00000 -0.00480 -0.00470 1.91105 A36 1.87659 0.00011 0.00000 -0.00166 -0.00248 1.87411 A37 1.85973 -0.00008 0.00000 0.00629 0.00592 1.86565 A38 1.52582 0.00005 0.00000 0.01351 0.01369 1.53951 A39 1.81029 0.00010 0.00000 -0.01680 -0.01652 1.79377 A40 2.22725 -0.00010 0.00000 -0.00526 -0.00535 2.22190 A41 1.90111 0.00011 0.00000 0.00125 0.00108 1.90219 A42 2.03055 -0.00005 0.00000 0.00102 0.00126 2.03181 A43 1.87552 -0.00004 0.00000 -0.00427 -0.00468 1.87083 A44 1.57092 -0.00012 0.00000 -0.01756 -0.01736 1.55355 A45 1.77130 0.00034 0.00000 0.00802 0.00857 1.77987 A46 2.21133 0.00019 0.00000 0.00794 0.00789 2.21922 A47 1.90765 -0.00035 0.00000 -0.00487 -0.00518 1.90247 A48 2.02383 0.00010 0.00000 0.00608 0.00620 2.03003 A49 1.85203 0.00113 0.00000 0.00058 -0.00081 1.85122 A50 1.86372 -0.00100 0.00000 -0.01233 -0.01326 1.85046 D1 0.59939 0.00000 0.00000 -0.01220 -0.01239 0.58700 D2 -2.78638 -0.00002 0.00000 -0.01536 -0.01555 -2.80193 D3 -2.99826 0.00002 0.00000 0.00754 0.00752 -2.99074 D4 -0.10084 0.00000 0.00000 0.00437 0.00435 -0.09648 D5 -1.16700 0.00004 0.00000 0.00885 0.00902 -1.15798 D6 1.73042 0.00002 0.00000 0.00569 0.00586 1.73627 D7 -0.65660 0.00007 0.00000 0.06582 0.06585 -0.59076 D8 1.44341 0.00004 0.00000 0.07119 0.07119 1.51460 D9 -2.83529 0.00006 0.00000 0.06788 0.06804 -2.76725 D10 2.92865 0.00005 0.00000 0.04596 0.04590 2.97456 D11 -1.25451 0.00003 0.00000 0.05132 0.05125 -1.20327 D12 0.74997 0.00004 0.00000 0.04802 0.04809 0.79806 D13 1.13510 0.00015 0.00000 0.04769 0.04752 1.18261 D14 -3.04807 0.00012 0.00000 0.05305 0.05286 -2.99521 D15 -1.04359 0.00014 0.00000 0.04975 0.04970 -0.99388 D16 0.94062 -0.00009 0.00000 0.03480 0.03470 0.97532 D17 -3.09469 0.00005 0.00000 0.03519 0.03522 -3.05946 D18 -1.06085 0.00016 0.00000 0.03825 0.03843 -1.02242 D19 -1.17295 -0.00004 0.00000 0.02843 0.02855 -1.14440 D20 1.07493 0.00011 0.00000 0.02882 0.02908 1.10400 D21 3.10876 0.00021 0.00000 0.03188 0.03229 3.14105 D22 3.05635 -0.00006 0.00000 0.03389 0.03382 3.09017 D23 -0.97896 0.00008 0.00000 0.03428 0.03435 -0.94461 D24 1.05488 0.00019 0.00000 0.03734 0.03756 1.09244 D25 0.02476 -0.00001 0.00000 -0.01409 -0.01410 0.01066 D26 2.91628 -0.00002 0.00000 -0.01426 -0.01427 2.90201 D27 -2.87403 0.00000 0.00000 -0.01068 -0.01069 -2.88471 D28 0.01749 -0.00001 0.00000 -0.01085 -0.01085 0.00664 D29 -0.56472 -0.00001 0.00000 -0.01080 -0.01063 -0.57535 D30 2.97780 0.00003 0.00000 0.00632 0.00635 2.98415 D31 1.13621 -0.00001 0.00000 0.01040 0.01021 1.14642 D32 2.82733 0.00000 0.00000 -0.01028 -0.01011 2.81721 D33 0.08666 0.00004 0.00000 0.00684 0.00687 0.09353 D34 -1.75493 0.00000 0.00000 0.01092 0.01073 -1.74420 D35 0.44736 0.00009 0.00000 0.06344 0.06343 0.51079 D36 2.61904 0.00010 0.00000 0.06541 0.06527 2.68431 D37 -1.66568 0.00011 0.00000 0.06597 0.06598 -1.59970 D38 -3.08350 0.00006 0.00000 0.04695 0.04703 -3.03647 D39 -0.91182 0.00007 0.00000 0.04892 0.04886 -0.86296 D40 1.08665 0.00008 0.00000 0.04948 0.04957 1.13622 D41 -1.28898 -0.00004 0.00000 0.04501 0.04516 -1.24382 D42 0.88270 -0.00003 0.00000 0.04698 0.04699 0.92969 D43 2.88117 -0.00002 0.00000 0.04753 0.04770 2.92887 D44 -1.05197 0.00001 0.00000 0.03438 0.03445 -1.01752 D45 2.98660 0.00011 0.00000 0.03417 0.03415 3.02075 D46 0.95325 0.00015 0.00000 0.03093 0.03075 0.98400 D47 1.07868 -0.00004 0.00000 0.03046 0.03032 1.10900 D48 -1.16594 0.00007 0.00000 0.03024 0.03003 -1.13591 D49 3.08390 0.00010 0.00000 0.02701 0.02662 3.11053 D50 3.11897 -0.00006 0.00000 0.03304 0.03308 -3.13113 D51 0.87436 0.00004 0.00000 0.03282 0.03278 0.90714 D52 -1.15899 0.00008 0.00000 0.02959 0.02938 -1.12961 D53 0.13706 -0.00007 0.00000 -0.08429 -0.08432 0.05274 D54 -1.94809 -0.00009 0.00000 -0.09198 -0.09194 -2.04003 D55 2.31274 -0.00008 0.00000 -0.08927 -0.08940 2.22334 D56 -2.02368 -0.00010 0.00000 -0.08834 -0.08824 -2.11192 D57 2.17436 -0.00012 0.00000 -0.09603 -0.09586 2.07850 D58 0.15200 -0.00011 0.00000 -0.09332 -0.09332 0.05868 D59 2.24392 -0.00009 0.00000 -0.08993 -0.09000 2.15393 D60 0.15877 -0.00010 0.00000 -0.09761 -0.09761 0.06116 D61 -1.86359 -0.00010 0.00000 -0.09490 -0.09507 -1.95866 D62 1.90159 0.00014 0.00000 -0.08449 -0.08472 1.81687 D63 -2.26501 -0.00006 0.00000 -0.07809 -0.07809 -2.34310 D64 -0.18711 -0.00004 0.00000 -0.08082 -0.08104 -0.26815 D65 -1.88621 0.00083 0.00000 0.07635 0.07639 -1.80981 D66 2.27829 0.00045 0.00000 0.07343 0.07323 2.35152 D67 0.20640 -0.00007 0.00000 0.06849 0.06843 0.27482 D68 0.06475 0.00000 0.00000 -0.04022 -0.04022 0.02453 D69 -1.74285 0.00010 0.00000 -0.01700 -0.01682 -1.75966 D70 1.97329 0.00021 0.00000 -0.03525 -0.03495 1.93834 D71 1.80618 -0.00005 0.00000 -0.01923 -0.01938 1.78680 D72 -0.00141 0.00005 0.00000 0.00399 0.00402 0.00261 D73 -2.56847 0.00017 0.00000 -0.01426 -0.01411 -2.58258 D74 -1.87811 -0.00013 0.00000 -0.02451 -0.02456 -1.90267 D75 2.59749 -0.00004 0.00000 -0.00129 -0.00116 2.59633 D76 0.03043 0.00008 0.00000 -0.01953 -0.01929 0.01114 D77 -2.12293 0.00012 0.00000 -0.02984 -0.02932 -2.15225 D78 -0.14739 0.00013 0.00000 -0.03022 -0.03002 -0.17741 D79 2.52014 0.00003 0.00000 -0.03704 -0.03688 2.48326 D80 2.07533 0.00006 0.00000 0.05934 0.05902 2.13435 D81 0.09785 0.00007 0.00000 0.06219 0.06222 0.16008 D82 -2.53782 0.00012 0.00000 0.04494 0.04514 -2.49268 Item Value Threshold Converged? Maximum Force 0.002928 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.182640 0.001800 NO RMS Displacement 0.040787 0.001200 NO Predicted change in Energy=-2.288892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764184 -1.664354 0.043282 2 6 0 -1.087468 -1.001619 1.213397 3 6 0 -1.067550 0.409584 1.214774 4 6 0 -0.738583 1.068303 0.044254 5 6 0 0.252425 0.471680 -0.933649 6 6 0 0.266599 -1.085159 -0.903651 7 1 0 -0.912678 -2.741604 -0.012179 8 1 0 -1.566600 -1.535601 2.030156 9 1 0 -1.526091 0.954936 2.035841 10 1 0 -0.864163 2.148847 -0.006080 11 1 0 0.051796 0.843799 -1.947646 12 1 0 1.257056 -1.430035 -0.575925 13 1 0 0.132520 -1.498241 -1.912175 14 1 0 1.253666 0.846798 -0.680858 15 6 0 -4.430272 -0.313080 -0.133395 16 6 0 -2.575991 0.403975 -1.181599 17 6 0 -2.567765 -0.979328 -1.200727 18 1 0 -5.334974 -0.303541 -0.766472 19 1 0 -2.251032 1.072174 -1.967145 20 1 0 -2.232247 -1.619376 -2.005209 21 1 0 -4.703395 -0.331975 0.925655 22 8 0 -3.637536 -1.449867 -0.442436 23 8 0 -3.641630 0.839710 -0.399550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383076 0.000000 3 C 2.401175 1.411345 0.000000 4 C 2.732777 2.402747 1.382840 0.000000 5 C 2.559399 2.928434 2.522282 1.514711 0.000000 6 C 1.514814 2.514432 2.915808 2.558576 1.557192 7 H 1.088850 2.135447 3.385172 3.814300 3.540023 8 H 2.146652 1.087106 2.167404 3.377829 4.015241 9 H 3.378087 2.167236 1.087115 2.144630 3.494928 10 H 3.814830 3.385621 2.134686 1.088981 2.218117 11 H 3.304610 3.833495 3.382658 2.154708 1.098598 12 H 2.126907 2.980269 3.463321 3.257129 2.180314 13 H 2.157657 3.391785 3.854578 3.342691 2.202834 14 H 3.301815 3.533519 3.028634 2.131645 1.098681 15 C 3.911184 3.669097 3.694280 3.945674 4.814967 16 C 3.010143 3.150778 2.831612 2.306538 2.840071 17 C 2.295588 2.831920 3.164549 3.014744 3.182802 18 H 4.837316 4.737984 4.758654 4.864776 5.643398 19 H 3.706901 3.971189 3.458939 2.516593 2.774167 20 H 2.520624 3.471537 3.980137 3.695261 3.419700 21 H 4.251023 3.688651 3.721944 4.296205 5.353786 22 O 2.921999 3.073362 3.578928 3.870656 4.366398 23 O 3.840069 3.537772 3.068703 2.945657 3.947704 6 7 8 9 10 6 C 0.000000 7 H 2.220186 0.000000 8 H 3.488658 2.460323 0.000000 9 H 4.002041 4.270254 2.490873 0.000000 10 H 3.541617 4.890695 4.267883 2.456219 0.000000 11 H 2.203848 4.187046 4.909547 4.286052 2.512331 12 H 1.098794 2.597262 3.843934 4.500590 4.199129 13 H 1.098059 2.499675 4.293061 4.935169 4.234126 14 H 2.180917 4.244621 4.580319 3.888341 2.576015 15 C 4.821825 4.276200 3.791586 3.840276 4.335254 16 C 3.221039 3.745506 3.885382 3.428960 2.712338 17 C 2.851855 2.693989 3.427882 3.911756 3.756983 18 H 5.657505 5.105860 4.851776 4.893292 5.155633 19 H 3.481892 4.489764 4.821550 4.069788 2.632186 20 H 2.782633 2.640611 4.090755 4.843122 4.479696 21 H 5.349251 4.588614 3.536682 3.603320 4.665009 22 O 3.948164 3.046072 3.226427 4.047608 4.564290 23 O 4.385600 4.519186 3.981371 3.227989 3.095639 11 12 13 14 15 11 H 0.000000 12 H 2.916263 0.000000 13 H 2.343699 1.747798 0.000000 14 H 1.746211 2.279253 2.876164 0.000000 15 C 4.971801 5.812841 5.038624 5.826850 0.000000 16 C 2.772280 4.292165 3.389424 3.887558 2.247500 17 C 3.277771 3.901637 2.840241 4.267123 2.247669 18 H 5.632836 6.690303 5.712568 6.688855 1.104247 19 H 2.314206 4.528048 3.505905 3.740085 3.167120 20 H 3.359672 3.775439 2.369694 4.470739 3.168819 21 H 5.678921 6.243993 5.727087 6.281478 1.093864 22 O 4.597579 4.896452 4.046702 5.408824 1.419937 23 O 4.004748 5.401849 4.690229 4.903377 1.421872 16 17 18 19 20 16 C 0.000000 17 C 1.383460 0.000000 18 H 2.878349 2.881442 0.000000 19 H 1.081282 2.212775 3.583979 0.000000 20 H 2.211435 1.081400 3.590656 2.691885 0.000000 21 H 3.083502 3.082447 1.806375 4.044008 4.044000 22 O 2.260524 1.393134 2.073730 3.256965 2.108514 23 O 1.391780 2.259196 2.075829 2.108353 3.257546 21 22 23 21 H 0.000000 22 O 2.063349 0.000000 23 O 2.063094 2.289982 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084859 1.363428 0.305084 2 6 0 -0.798056 0.684716 1.475550 3 6 0 -0.822008 -0.726318 1.458129 4 6 0 -1.118227 -1.368920 0.270037 5 6 0 -2.078310 -0.756630 -0.728808 6 6 0 -2.088946 0.799734 -0.679151 7 1 0 -0.931741 2.440818 0.267921 8 1 0 -0.341673 1.206643 2.312871 9 1 0 -0.389395 -1.283619 2.285220 10 1 0 -0.994285 -2.449128 0.209477 11 1 0 -1.848962 -1.116366 -1.741184 12 1 0 -3.087643 1.143564 -0.376274 13 1 0 -1.924053 1.225274 -1.677881 14 1 0 -3.087622 -1.131737 -0.510437 15 6 0 2.580995 0.002752 0.218883 16 6 0 0.756362 -0.694846 -0.892570 17 6 0 0.752626 0.688608 -0.894079 18 1 0 3.503918 -0.001581 -0.387382 19 1 0 0.452784 -1.351874 -1.695891 20 1 0 0.442761 1.339989 -1.699754 21 1 0 2.822863 0.007194 1.285663 22 8 0 1.800931 1.145949 -0.098643 23 8 0 1.797267 -1.143991 -0.085207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518076 0.9995733 0.9281290 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1473765254 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.011074 0.000687 -0.003026 Ang= 1.32 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=164757679. 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) = -500.490558742 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 -0.000059501 0.000087107 -0.000010680 2 6 0.000009262 -0.000023510 -0.000011165 3 6 0.000044263 0.000017872 0.000013214 4 6 -0.000015677 -0.000058870 -0.000030882 5 6 -0.000029846 0.000134147 -0.000000629 6 6 0.000016613 -0.000118244 0.000057256 7 1 0.000051748 -0.000006482 0.000010637 8 1 0.000010003 -0.000000533 0.000000865 9 1 0.000003860 0.000002841 0.000004464 10 1 -0.000055778 -0.000006006 -0.000028326 11 1 0.000087164 0.000059756 0.000010127 12 1 0.000001565 -0.000073673 -0.000100852 13 1 -0.000086721 0.000002939 0.000006161 14 1 -0.000018909 0.000002711 0.000062633 15 6 -0.000004042 0.000477620 -0.000239416 16 6 -0.000154582 -0.000037505 -0.000057590 17 6 -0.000015708 0.000134866 0.000105000 18 1 -0.000050076 0.000101861 0.000003821 19 1 0.000052751 -0.000013041 0.000000089 20 1 -0.000061879 0.000003953 -0.000027456 21 1 -0.000019638 -0.000034770 -0.000027847 22 8 0.000334525 -0.000277926 0.000159427 23 8 -0.000039396 -0.000375110 0.000101148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477620 RMS 0.000109981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362494 RMS 0.000050504 Search for a saddle point. Step number 20 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03829 0.00066 0.00197 0.00383 0.00459 Eigenvalues --- 0.01345 0.01447 0.01497 0.01602 0.02304 Eigenvalues --- 0.02428 0.02546 0.02800 0.03209 0.03504 Eigenvalues --- 0.03619 0.04079 0.04360 0.04681 0.05162 Eigenvalues --- 0.05203 0.05475 0.06951 0.07205 0.07493 Eigenvalues --- 0.07508 0.07953 0.08524 0.09140 0.09554 Eigenvalues --- 0.10162 0.10235 0.10658 0.11256 0.11804 Eigenvalues --- 0.11869 0.12684 0.14568 0.18654 0.18976 Eigenvalues --- 0.24270 0.25514 0.25860 0.25889 0.28657 Eigenvalues --- 0.29464 0.29889 0.30413 0.31512 0.31913 Eigenvalues --- 0.31974 0.32769 0.33983 0.35267 0.35274 Eigenvalues --- 0.35975 0.36066 0.37502 0.38795 0.39132 Eigenvalues --- 0.41572 0.41612 0.43841 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D82 1 -0.57691 -0.54682 -0.17973 0.16772 0.16121 D79 R21 D1 D69 D29 1 -0.14787 0.12315 0.12064 -0.11992 -0.11364 RFO step: Lambda0=1.491882477D-08 Lambda=-6.62470691D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02560238 RMS(Int)= 0.00043024 Iteration 2 RMS(Cart)= 0.00057825 RMS(Int)= 0.00011227 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00011227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61363 -0.00002 0.00000 -0.00115 -0.00114 2.61249 R2 2.86258 -0.00005 0.00000 -0.00064 -0.00064 2.86195 R3 2.05763 0.00000 0.00000 0.00014 0.00014 2.05776 R4 4.33803 -0.00004 0.00000 0.01464 0.01461 4.35264 R5 2.66705 0.00000 0.00000 0.00042 0.00044 2.66749 R6 2.05433 0.00000 0.00000 -0.00010 -0.00010 2.05423 R7 2.61319 0.00000 0.00000 -0.00028 -0.00027 2.61291 R8 2.05435 0.00000 0.00000 -0.00012 -0.00012 2.05423 R9 2.86239 -0.00005 0.00000 -0.00031 -0.00030 2.86209 R10 2.05788 0.00000 0.00000 -0.00006 -0.00006 2.05781 R11 4.35872 0.00000 0.00000 -0.01399 -0.01399 4.34474 R12 2.94267 0.00013 0.00000 0.00163 0.00166 2.94433 R13 2.07605 -0.00001 0.00000 -0.00055 -0.00055 2.07550 R14 2.07621 0.00000 0.00000 0.00005 0.00005 2.07626 R15 2.07642 0.00000 0.00000 -0.00014 -0.00014 2.07628 R16 2.07503 0.00000 0.00000 0.00050 0.00050 2.07553 R17 2.08672 0.00004 0.00000 0.00101 0.00101 2.08773 R18 2.06710 -0.00002 0.00000 -0.00100 -0.00100 2.06610 R19 2.68329 0.00027 0.00000 0.00204 0.00204 2.68533 R20 2.68695 -0.00036 0.00000 -0.00463 -0.00458 2.68237 R21 2.61436 -0.00008 0.00000 -0.00048 -0.00056 2.61380 R22 2.04333 0.00001 0.00000 0.00040 0.00040 2.04373 R23 2.63008 -0.00012 0.00000 0.00262 0.00265 2.63273 R24 2.04355 0.00000 0.00000 0.00002 0.00002 2.04357 R25 2.63264 -0.00006 0.00000 -0.00022 -0.00027 2.63238 A1 2.09983 0.00003 0.00000 0.00690 0.00675 2.10658 A2 2.07749 0.00000 0.00000 -0.00020 -0.00021 2.07728 A3 1.70302 0.00002 0.00000 -0.00565 -0.00558 1.69744 A4 2.02555 -0.00003 0.00000 -0.00205 -0.00195 2.02360 A5 1.65266 -0.00002 0.00000 -0.00930 -0.00938 1.64327 A6 1.73197 0.00001 0.00000 0.00417 0.00420 1.73618 A7 2.06764 -0.00001 0.00000 0.00154 0.00146 2.06910 A8 2.09819 0.00000 0.00000 -0.00154 -0.00151 2.09668 A9 2.09051 0.00000 0.00000 -0.00039 -0.00035 2.09016 A10 2.07012 0.00000 0.00000 -0.00134 -0.00141 2.06871 A11 2.09023 0.00000 0.00000 -0.00014 -0.00011 2.09012 A12 2.09519 0.00000 0.00000 0.00150 0.00153 2.09672 A13 2.11121 0.00002 0.00000 -0.00484 -0.00500 2.10621 A14 2.07642 0.00000 0.00000 0.00029 0.00029 2.07671 A15 1.69427 0.00002 0.00000 0.00500 0.00506 1.69933 A16 2.02244 -0.00002 0.00000 0.00084 0.00095 2.02339 A17 1.63546 -0.00001 0.00000 0.00893 0.00886 1.64432 A18 1.74098 -0.00001 0.00000 -0.00504 -0.00501 1.73597 A19 1.96851 -0.00002 0.00000 0.00087 0.00046 1.96898 A20 1.92089 -0.00001 0.00000 0.00152 0.00165 1.92254 A21 1.88936 0.00000 0.00000 -0.00354 -0.00342 1.88594 A22 1.93702 0.00003 0.00000 -0.00025 -0.00014 1.93688 A23 1.90564 0.00003 0.00000 0.00032 0.00045 1.90609 A24 1.83708 -0.00002 0.00000 0.00098 0.00092 1.83800 A25 1.96938 -0.00002 0.00000 0.00011 -0.00031 1.96907 A26 1.88275 0.00000 0.00000 0.00319 0.00332 1.88607 A27 1.92540 -0.00001 0.00000 -0.00309 -0.00295 1.92245 A28 1.90471 0.00004 0.00000 0.00132 0.00145 1.90616 A29 1.93617 0.00002 0.00000 0.00050 0.00061 1.93679 A30 1.83997 -0.00002 0.00000 -0.00202 -0.00208 1.83788 A31 1.92906 -0.00003 0.00000 0.00156 0.00155 1.93061 A32 1.91722 0.00014 0.00000 0.00138 0.00150 1.91872 A33 1.91782 -0.00004 0.00000 0.00035 0.00046 1.91828 A34 1.91377 -0.00006 0.00000 -0.00255 -0.00245 1.91132 A35 1.91105 0.00001 0.00000 0.00163 0.00172 1.91276 A36 1.87411 -0.00001 0.00000 -0.00249 -0.00291 1.87120 A37 1.86565 -0.00001 0.00000 0.00353 0.00337 1.86902 A38 1.53951 -0.00001 0.00000 0.00755 0.00761 1.54712 A39 1.79377 0.00000 0.00000 -0.01031 -0.01011 1.78365 A40 2.22190 0.00002 0.00000 -0.00154 -0.00155 2.22035 A41 1.90219 -0.00001 0.00000 -0.00158 -0.00169 1.90050 A42 2.03181 0.00000 0.00000 0.00204 0.00213 2.03394 A43 1.87083 0.00002 0.00000 -0.00295 -0.00308 1.86775 A44 1.55355 -0.00001 0.00000 -0.00895 -0.00890 1.54466 A45 1.77987 -0.00002 0.00000 0.00308 0.00324 1.78311 A46 2.21922 -0.00001 0.00000 0.00244 0.00241 2.22163 A47 1.90247 0.00003 0.00000 -0.00090 -0.00104 1.90143 A48 2.03003 -0.00002 0.00000 0.00393 0.00402 2.03405 A49 1.85122 -0.00013 0.00000 -0.00707 -0.00772 1.84351 A50 1.85046 0.00009 0.00000 -0.00520 -0.00570 1.84476 D1 0.58700 0.00002 0.00000 -0.00739 -0.00747 0.57953 D2 -2.80193 0.00001 0.00000 -0.00921 -0.00929 -2.81122 D3 -2.99074 0.00000 0.00000 0.00405 0.00404 -2.98670 D4 -0.09648 -0.00001 0.00000 0.00223 0.00222 -0.09426 D5 -1.15798 0.00002 0.00000 0.00545 0.00553 -1.15245 D6 1.73627 0.00001 0.00000 0.00364 0.00371 1.73998 D7 -0.59076 0.00000 0.00000 0.04095 0.04096 -0.54980 D8 1.51460 0.00003 0.00000 0.04484 0.04484 1.55945 D9 -2.76725 0.00001 0.00000 0.04259 0.04265 -2.72460 D10 2.97456 0.00002 0.00000 0.02948 0.02946 3.00401 D11 -1.20327 0.00004 0.00000 0.03337 0.03334 -1.16993 D12 0.79806 0.00002 0.00000 0.03112 0.03114 0.82921 D13 1.18261 0.00002 0.00000 0.03000 0.02994 1.21255 D14 -2.99521 0.00005 0.00000 0.03389 0.03381 -2.96140 D15 -0.99388 0.00003 0.00000 0.03164 0.03162 -0.96226 D16 0.97532 0.00001 0.00000 0.02125 0.02122 0.99653 D17 -3.05946 0.00001 0.00000 0.01976 0.01976 -3.03970 D18 -1.02242 -0.00002 0.00000 0.02201 0.02212 -1.00029 D19 -1.14440 -0.00002 0.00000 0.01710 0.01715 -1.12726 D20 1.10400 -0.00002 0.00000 0.01561 0.01569 1.11970 D21 3.14105 -0.00004 0.00000 0.01786 0.01805 -3.12408 D22 3.09017 0.00002 0.00000 0.02057 0.02054 3.11071 D23 -0.94461 0.00001 0.00000 0.01908 0.01909 -0.92552 D24 1.09244 -0.00001 0.00000 0.02133 0.02145 1.11389 D25 0.01066 -0.00001 0.00000 -0.00907 -0.00908 0.00157 D26 2.90201 -0.00002 0.00000 -0.00881 -0.00882 2.89320 D27 -2.88471 0.00000 0.00000 -0.00710 -0.00710 -2.89181 D28 0.00664 0.00000 0.00000 -0.00683 -0.00683 -0.00019 D29 -0.57535 -0.00002 0.00000 -0.00664 -0.00658 -0.58193 D30 2.98415 -0.00001 0.00000 0.00322 0.00323 2.98738 D31 1.14642 -0.00002 0.00000 0.00603 0.00597 1.15239 D32 2.81721 -0.00001 0.00000 -0.00666 -0.00660 2.81061 D33 0.09353 -0.00001 0.00000 0.00320 0.00321 0.09674 D34 -1.74420 -0.00001 0.00000 0.00601 0.00594 -1.73826 D35 0.51079 0.00004 0.00000 0.03987 0.03987 0.55066 D36 2.68431 0.00005 0.00000 0.04134 0.04129 2.72560 D37 -1.59970 0.00002 0.00000 0.04135 0.04136 -1.55834 D38 -3.03647 0.00003 0.00000 0.03023 0.03025 -3.00622 D39 -0.86296 0.00004 0.00000 0.03170 0.03167 -0.83129 D40 1.13622 0.00002 0.00000 0.03171 0.03174 1.16796 D41 -1.24382 0.00001 0.00000 0.02928 0.02933 -1.21449 D42 0.92969 0.00002 0.00000 0.03075 0.03075 0.96044 D43 2.92887 0.00000 0.00000 0.03076 0.03082 2.95970 D44 -1.01752 0.00002 0.00000 0.02085 0.02088 -0.99664 D45 3.02075 0.00001 0.00000 0.01903 0.01902 3.03977 D46 0.98400 0.00002 0.00000 0.01595 0.01588 0.99988 D47 1.10900 0.00004 0.00000 0.01835 0.01829 1.12729 D48 -1.13591 0.00003 0.00000 0.01653 0.01643 -1.11948 D49 3.11053 0.00003 0.00000 0.01345 0.01328 3.12381 D50 -3.13113 0.00002 0.00000 0.02042 0.02044 -3.11069 D51 0.90714 0.00001 0.00000 0.01860 0.01858 0.92572 D52 -1.12961 0.00001 0.00000 0.01552 0.01543 -1.11418 D53 0.05274 -0.00003 0.00000 -0.05283 -0.05283 -0.00009 D54 -2.04003 -0.00004 0.00000 -0.05783 -0.05781 -2.09783 D55 2.22334 -0.00005 0.00000 -0.05644 -0.05648 2.16686 D56 -2.11192 -0.00002 0.00000 -0.05529 -0.05524 -2.16716 D57 2.07850 -0.00003 0.00000 -0.06029 -0.06022 2.01828 D58 0.05868 -0.00004 0.00000 -0.05890 -0.05890 -0.00022 D59 2.15393 -0.00003 0.00000 -0.05653 -0.05655 2.09738 D60 0.06116 -0.00004 0.00000 -0.06152 -0.06152 -0.00036 D61 -1.95866 -0.00005 0.00000 -0.06013 -0.06020 -2.01886 D62 1.81687 -0.00006 0.00000 -0.05673 -0.05680 1.76007 D63 -2.34310 -0.00005 0.00000 -0.05555 -0.05549 -2.39859 D64 -0.26815 -0.00008 0.00000 -0.05646 -0.05647 -0.32462 D65 -1.80981 -0.00004 0.00000 0.04910 0.04917 -1.76064 D66 2.35152 0.00002 0.00000 0.04590 0.04584 2.39737 D67 0.27482 0.00010 0.00000 0.04949 0.04951 0.32433 D68 0.02453 -0.00002 0.00000 -0.02447 -0.02447 0.00005 D69 -1.75966 -0.00002 0.00000 -0.01113 -0.01108 -1.77075 D70 1.93834 -0.00001 0.00000 -0.02274 -0.02268 1.91565 D71 1.78680 -0.00003 0.00000 -0.01212 -0.01218 1.77462 D72 0.00261 -0.00004 0.00000 0.00122 0.00121 0.00381 D73 -2.58258 -0.00003 0.00000 -0.01039 -0.01039 -2.59297 D74 -1.90267 -0.00001 0.00000 -0.01360 -0.01369 -1.91636 D75 2.59633 -0.00002 0.00000 -0.00026 -0.00031 2.59602 D76 0.01114 -0.00001 0.00000 -0.01187 -0.01191 -0.00076 D77 -2.15225 -0.00006 0.00000 -0.02200 -0.02187 -2.17412 D78 -0.17741 -0.00008 0.00000 -0.02349 -0.02346 -0.20087 D79 2.48326 -0.00005 0.00000 -0.02589 -0.02593 2.45733 D80 2.13435 0.00007 0.00000 0.03956 0.03935 2.17370 D81 0.16008 0.00004 0.00000 0.04178 0.04170 0.20177 D82 -2.49268 0.00004 0.00000 0.03190 0.03185 -2.46082 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.116958 0.001800 NO RMS Displacement 0.025616 0.001200 NO Predicted change in Energy=-3.596436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745755 -1.666489 0.047573 2 6 0 -1.066577 -1.004783 1.218232 3 6 0 -1.066717 0.406793 1.217025 4 6 0 -0.747748 1.066192 0.044295 5 6 0 0.257919 0.478443 -0.923724 6 6 0 0.258956 -1.079628 -0.921856 7 1 0 -0.883547 -2.745419 -0.004150 8 1 0 -1.531757 -1.543663 2.039755 9 1 0 -1.532172 0.946941 2.037557 10 1 0 -0.885320 2.145116 -0.008667 11 1 0 0.083544 0.870266 -1.934833 12 1 0 1.257194 -1.440226 -0.637816 13 1 0 0.084877 -1.474019 -1.932038 14 1 0 1.255585 0.840970 -0.640184 15 6 0 -4.439058 -0.298227 -0.144340 16 6 0 -2.573824 0.391758 -1.179066 17 6 0 -2.574821 -0.991404 -1.178824 18 1 0 -5.315584 -0.297719 -0.816828 19 1 0 -2.248572 1.045506 -1.976845 20 1 0 -2.247818 -1.646956 -1.974294 21 1 0 -4.756536 -0.298432 0.901885 22 8 0 -3.635471 -1.442721 -0.396670 23 8 0 -3.634895 0.843726 -0.397528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382471 0.000000 3 C 2.401902 1.411576 0.000000 4 C 2.732683 2.401815 1.382694 0.000000 5 C 2.559592 2.922709 2.518452 1.514555 0.000000 6 C 1.514477 2.518455 2.922614 2.559579 1.558073 7 H 1.088922 2.134837 3.385448 3.814337 3.541447 8 H 2.145152 1.087053 2.167354 3.377554 4.009247 9 H 3.377648 2.167325 1.087051 2.145375 3.491862 10 H 3.814573 3.385262 2.134711 1.088948 2.218586 11 H 3.324574 3.844530 3.387052 2.155547 1.098305 12 H 2.129027 3.005734 3.500354 3.281341 2.182106 13 H 2.155424 3.386773 3.844505 3.324429 2.204257 14 H 3.281116 3.500422 3.005133 2.128986 1.098708 15 C 3.943280 3.705327 3.704464 3.939922 4.824132 16 C 3.013778 3.157397 2.830698 2.299136 2.844553 17 C 2.303318 2.832112 3.157441 3.011299 3.201554 18 H 4.848099 4.763976 4.762959 4.844266 5.628303 19 H 3.702924 3.976093 3.464902 2.517520 2.777250 20 H 2.518833 3.464093 3.974595 3.699470 3.449599 21 H 4.322938 3.770252 3.769804 4.320652 5.392693 22 O 2.932215 3.065765 3.552917 3.850719 4.373459 23 O 3.853106 3.553016 3.064838 2.929218 3.945164 6 7 8 9 10 6 C 0.000000 7 H 2.218638 0.000000 8 H 3.491865 2.458036 0.000000 9 H 4.009145 4.268817 2.490605 0.000000 10 H 3.541505 4.890537 4.268606 2.457859 0.000000 11 H 2.204310 4.211411 4.922764 4.289091 2.504807 12 H 1.098721 2.586084 3.867600 4.542769 4.223846 13 H 1.098323 2.504208 4.288764 4.922761 4.211743 14 H 2.182042 4.224052 4.542887 3.866925 2.585167 15 C 4.825604 4.318571 3.843668 3.842018 4.314787 16 C 3.202464 3.752245 3.897765 3.426358 2.700952 17 C 2.846772 2.704965 3.428152 3.897359 3.749859 18 H 5.630090 5.127830 4.902020 4.900092 5.123261 19 H 3.452086 4.486194 4.832256 4.079016 2.634639 20 H 2.777301 2.636157 4.078726 4.830672 4.483291 21 H 5.393650 4.669978 3.639306 3.638300 4.667584 22 O 3.946419 3.069883 3.220555 4.007470 4.537230 23 O 4.374505 4.539452 4.007888 3.218965 3.066756 11 12 13 14 15 11 H 0.000000 12 H 2.897944 0.000000 13 H 2.344287 1.746561 0.000000 14 H 1.746613 2.281199 2.898037 0.000000 15 C 5.002517 5.830520 5.004432 5.828601 0.000000 16 C 2.803883 4.280866 3.334184 3.893143 2.241838 17 C 3.332308 3.895956 2.806109 4.280157 2.241881 18 H 5.636019 6.673738 5.638472 6.671438 1.104780 19 H 2.339068 4.501362 3.434385 3.756010 3.156252 20 H 3.431212 3.756863 2.339479 4.499273 3.157425 21 H 5.730550 6.311840 5.731702 6.310453 1.093334 22 O 4.641867 4.898605 4.024839 5.403423 1.421017 23 O 4.023780 5.404323 4.643638 4.896498 1.419450 16 17 18 19 20 16 C 0.000000 17 C 1.383163 0.000000 18 H 2.850236 2.850267 0.000000 19 H 1.081493 2.211850 3.543510 0.000000 20 H 2.212469 1.081411 3.545611 2.692463 0.000000 21 H 3.093696 3.093451 1.807349 4.047610 4.047788 22 O 2.259326 1.392994 2.076137 3.257564 2.110969 23 O 1.393180 2.258735 2.074470 2.111126 3.257863 21 22 23 21 H 0.000000 22 O 2.062142 0.000000 23 O 2.061813 2.286447 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105895 1.366577 0.285574 2 6 0 -0.817360 0.707105 1.465857 3 6 0 -0.816256 -0.704471 1.467099 4 6 0 -1.102009 -1.366103 0.287086 5 6 0 -2.080718 -0.780724 -0.709578 6 6 0 -2.082834 0.777347 -0.710437 7 1 0 -0.967428 2.445514 0.235841 8 1 0 -0.375593 1.247719 2.299081 9 1 0 -0.373474 -1.242884 2.301207 10 1 0 -0.962304 -2.445018 0.239844 11 1 0 -1.877996 -1.174155 -1.714759 12 1 0 -3.088832 1.137725 -0.454929 13 1 0 -1.880953 1.170130 -1.716061 14 1 0 -3.085654 -1.143471 -0.453300 15 6 0 2.592221 0.000602 0.198947 16 6 0 0.756979 -0.692473 -0.886120 17 6 0 0.757058 0.690688 -0.888245 18 1 0 3.487134 -0.000438 -0.448871 19 1 0 0.454500 -1.347817 -1.691513 20 1 0 0.451900 1.344644 -1.693646 21 1 0 2.880442 0.002823 1.253605 22 8 0 1.795218 1.144094 -0.077643 23 8 0 1.796174 -1.142351 -0.074557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548095 0.9986800 0.9269775 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1651025932 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006133 0.000548 -0.001726 Ang= 0.73 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=164757679. 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) = -500.490580396 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 0.000042881 -0.000096195 -0.000021099 2 6 -0.000001441 0.000055784 0.000032388 3 6 -0.000085147 -0.000050723 -0.000022392 4 6 0.000093295 0.000130202 0.000070400 5 6 0.000024598 -0.000180277 -0.000024615 6 6 -0.000016326 0.000173300 -0.000077001 7 1 0.000001697 -0.000003567 0.000028442 8 1 -0.000007518 0.000003146 0.000002600 9 1 0.000007887 -0.000000385 -0.000001103 10 1 -0.000008632 -0.000002404 -0.000004884 11 1 -0.000007532 -0.000042205 -0.000025452 12 1 0.000018933 0.000058949 0.000031704 13 1 -0.000000441 0.000041266 -0.000016064 14 1 0.000014732 -0.000054478 0.000025832 15 6 -0.000012903 -0.000465470 0.000288486 16 6 0.000085289 0.000087863 -0.000114023 17 6 0.000113356 -0.000292068 -0.000037451 18 1 0.000090925 -0.000107558 -0.000008400 19 1 0.000032095 0.000038048 0.000052576 20 1 0.000003935 -0.000004933 0.000006888 21 1 0.000018400 0.000038651 0.000042872 22 8 -0.000376157 0.000269221 -0.000151947 23 8 -0.000031924 0.000403833 -0.000077757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465470 RMS 0.000120656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369455 RMS 0.000056826 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 15 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03811 0.00048 0.00185 0.00358 0.00476 Eigenvalues --- 0.01345 0.01447 0.01496 0.01602 0.02303 Eigenvalues --- 0.02426 0.02543 0.02789 0.03207 0.03488 Eigenvalues --- 0.03618 0.04079 0.04359 0.04678 0.05157 Eigenvalues --- 0.05204 0.05473 0.06901 0.07204 0.07487 Eigenvalues --- 0.07507 0.07955 0.08524 0.09138 0.09552 Eigenvalues --- 0.10197 0.10264 0.10659 0.11312 0.11804 Eigenvalues --- 0.11869 0.12671 0.14568 0.18661 0.18965 Eigenvalues --- 0.24314 0.25504 0.25758 0.25895 0.28657 Eigenvalues --- 0.29320 0.29886 0.30412 0.31512 0.31914 Eigenvalues --- 0.31922 0.32778 0.33988 0.35267 0.35274 Eigenvalues --- 0.35974 0.36065 0.37453 0.38794 0.39124 Eigenvalues --- 0.41573 0.41587 0.43841 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D82 1 -0.56633 -0.55852 -0.17621 0.17083 0.15962 D79 R21 D1 D29 D69 1 -0.15493 0.12308 0.11815 -0.11591 -0.11586 RFO step: Lambda0=2.472169301D-08 Lambda=-1.72190703D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00927590 RMS(Int)= 0.00009427 Iteration 2 RMS(Cart)= 0.00011473 RMS(Int)= 0.00002800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61249 0.00005 0.00000 0.00070 0.00070 2.61319 R2 2.86195 0.00007 0.00000 0.00025 0.00026 2.86221 R3 2.05776 0.00000 0.00000 0.00004 0.00004 2.05781 R4 4.35264 0.00002 0.00000 -0.00426 -0.00426 4.34838 R5 2.66749 -0.00002 0.00000 -0.00036 -0.00037 2.66712 R6 2.05423 0.00000 0.00000 0.00007 0.00007 2.05430 R7 2.61291 0.00001 0.00000 0.00024 0.00023 2.61315 R8 2.05423 0.00000 0.00000 0.00006 0.00006 2.05429 R9 2.86209 0.00008 0.00000 0.00016 0.00017 2.86226 R10 2.05781 0.00000 0.00000 -0.00006 -0.00006 2.05775 R11 4.34474 0.00003 0.00000 0.00274 0.00274 4.34748 R12 2.94433 -0.00018 0.00000 -0.00069 -0.00067 2.94366 R13 2.07550 0.00001 0.00000 -0.00003 -0.00003 2.07547 R14 2.07626 0.00000 0.00000 0.00004 0.00004 2.07629 R15 2.07628 0.00001 0.00000 0.00000 0.00000 2.07628 R16 2.07553 0.00000 0.00000 0.00007 0.00007 2.07560 R17 2.08773 -0.00007 0.00000 -0.00064 -0.00064 2.08709 R18 2.06610 0.00003 0.00000 0.00060 0.00060 2.06670 R19 2.68533 -0.00025 0.00000 -0.00188 -0.00188 2.68345 R20 2.68237 0.00037 0.00000 0.00345 0.00344 2.68582 R21 2.61380 0.00019 0.00000 0.00054 0.00053 2.61433 R22 2.04373 -0.00001 0.00000 -0.00019 -0.00019 2.04354 R23 2.63273 0.00019 0.00000 -0.00074 -0.00074 2.63199 R24 2.04357 0.00000 0.00000 -0.00004 -0.00004 2.04353 R25 2.63238 0.00010 0.00000 -0.00087 -0.00086 2.63151 A1 2.10658 -0.00004 0.00000 0.00028 0.00027 2.10685 A2 2.07728 0.00000 0.00000 -0.00056 -0.00057 2.07671 A3 1.69744 -0.00001 0.00000 0.00108 0.00108 1.69852 A4 2.02360 0.00004 0.00000 -0.00015 -0.00014 2.02346 A5 1.64327 0.00002 0.00000 -0.00053 -0.00054 1.64274 A6 1.73618 -0.00001 0.00000 0.00050 0.00051 1.73668 A7 2.06910 0.00001 0.00000 -0.00006 -0.00006 2.06905 A8 2.09668 0.00000 0.00000 -0.00023 -0.00023 2.09645 A9 2.09016 -0.00001 0.00000 0.00011 0.00010 2.09027 A10 2.06871 0.00001 0.00000 -0.00005 -0.00004 2.06867 A11 2.09012 0.00000 0.00000 0.00027 0.00026 2.09038 A12 2.09672 -0.00001 0.00000 0.00024 0.00024 2.09696 A13 2.10621 -0.00003 0.00000 -0.00097 -0.00098 2.10523 A14 2.07671 0.00000 0.00000 0.00047 0.00046 2.07718 A15 1.69933 -0.00002 0.00000 -0.00006 -0.00006 1.69928 A16 2.02339 0.00003 0.00000 0.00042 0.00043 2.02382 A17 1.64432 0.00001 0.00000 0.00069 0.00068 1.64500 A18 1.73597 0.00000 0.00000 -0.00044 -0.00044 1.73553 A19 1.96898 0.00004 0.00000 0.00025 0.00024 1.96921 A20 1.92254 0.00002 0.00000 0.00049 0.00049 1.92303 A21 1.88594 0.00000 0.00000 -0.00044 -0.00043 1.88550 A22 1.93688 -0.00004 0.00000 -0.00020 -0.00020 1.93668 A23 1.90609 -0.00004 0.00000 -0.00051 -0.00050 1.90558 A24 1.83800 0.00003 0.00000 0.00040 0.00040 1.83839 A25 1.96907 0.00003 0.00000 -0.00011 -0.00012 1.96895 A26 1.88607 0.00001 0.00000 0.00045 0.00045 1.88652 A27 1.92245 0.00002 0.00000 -0.00002 -0.00002 1.92243 A28 1.90616 -0.00006 0.00000 -0.00039 -0.00038 1.90578 A29 1.93679 -0.00002 0.00000 -0.00004 -0.00003 1.93676 A30 1.83788 0.00003 0.00000 0.00013 0.00013 1.83801 A31 1.93061 0.00005 0.00000 -0.00096 -0.00096 1.92965 A32 1.91872 -0.00017 0.00000 -0.00119 -0.00115 1.91757 A33 1.91828 0.00003 0.00000 -0.00021 -0.00018 1.91811 A34 1.91132 0.00006 0.00000 0.00132 0.00136 1.91267 A35 1.91276 -0.00001 0.00000 -0.00092 -0.00088 1.91189 A36 1.87120 0.00004 0.00000 0.00205 0.00189 1.87309 A37 1.86902 0.00000 0.00000 -0.00042 -0.00043 1.86859 A38 1.54712 -0.00001 0.00000 -0.00027 -0.00027 1.54685 A39 1.78365 0.00001 0.00000 0.00076 0.00081 1.78446 A40 2.22035 0.00001 0.00000 0.00023 0.00024 2.22059 A41 1.90050 -0.00001 0.00000 0.00173 0.00168 1.90218 A42 2.03394 0.00001 0.00000 -0.00209 -0.00207 2.03187 A43 1.86775 -0.00004 0.00000 0.00036 0.00036 1.86812 A44 1.54466 0.00002 0.00000 0.00030 0.00030 1.54495 A45 1.78311 0.00005 0.00000 0.00336 0.00338 1.78649 A46 2.22163 0.00000 0.00000 -0.00061 -0.00061 2.22103 A47 1.90143 -0.00004 0.00000 0.00008 0.00004 1.90146 A48 2.03405 0.00002 0.00000 -0.00152 -0.00149 2.03256 A49 1.84351 0.00013 0.00000 0.00542 0.00524 1.84875 A50 1.84476 -0.00009 0.00000 0.00312 0.00292 1.84768 D1 0.57953 -0.00002 0.00000 0.00125 0.00125 0.58078 D2 -2.81122 -0.00001 0.00000 0.00047 0.00046 -2.81076 D3 -2.98670 -0.00001 0.00000 0.00005 0.00005 -2.98664 D4 -0.09426 0.00000 0.00000 -0.00073 -0.00073 -0.09500 D5 -1.15245 -0.00003 0.00000 0.00114 0.00115 -1.15130 D6 1.73998 -0.00002 0.00000 0.00036 0.00036 1.74035 D7 -0.54980 0.00003 0.00000 0.00475 0.00476 -0.54504 D8 1.55945 -0.00002 0.00000 0.00451 0.00451 1.56395 D9 -2.72460 0.00002 0.00000 0.00490 0.00490 -2.71970 D10 3.00401 0.00003 0.00000 0.00602 0.00602 3.01003 D11 -1.16993 -0.00002 0.00000 0.00578 0.00577 -1.16416 D12 0.82921 0.00002 0.00000 0.00617 0.00617 0.83537 D13 1.21255 0.00002 0.00000 0.00575 0.00575 1.21830 D14 -2.96140 -0.00003 0.00000 0.00551 0.00551 -2.95589 D15 -0.96226 0.00001 0.00000 0.00590 0.00590 -0.95636 D16 0.99653 0.00000 0.00000 0.00289 0.00288 0.99941 D17 -3.03970 0.00000 0.00000 0.00242 0.00242 -3.03728 D18 -1.00029 0.00003 0.00000 0.00120 0.00123 -0.99906 D19 -1.12726 0.00004 0.00000 0.00253 0.00253 -1.12473 D20 1.11970 0.00004 0.00000 0.00207 0.00207 1.12177 D21 -3.12408 0.00007 0.00000 0.00084 0.00088 -3.12320 D22 3.11071 -0.00001 0.00000 0.00272 0.00271 3.11342 D23 -0.92552 -0.00001 0.00000 0.00226 0.00225 -0.92327 D24 1.11389 0.00002 0.00000 0.00103 0.00106 1.11495 D25 0.00157 -0.00001 0.00000 -0.00352 -0.00352 -0.00195 D26 2.89320 0.00001 0.00000 -0.00144 -0.00144 2.89175 D27 -2.89181 -0.00002 0.00000 -0.00269 -0.00269 -2.89450 D28 -0.00019 0.00000 0.00000 -0.00061 -0.00061 -0.00081 D29 -0.58193 0.00004 0.00000 0.00004 0.00004 -0.58189 D30 2.98738 0.00001 0.00000 0.00017 0.00017 2.98755 D31 1.15239 0.00003 0.00000 0.00059 0.00058 1.15297 D32 2.81061 0.00001 0.00000 -0.00205 -0.00205 2.80856 D33 0.09674 -0.00001 0.00000 -0.00192 -0.00192 0.09482 D34 -1.73826 0.00000 0.00000 -0.00150 -0.00151 -1.73977 D35 0.55066 -0.00002 0.00000 0.00596 0.00596 0.55662 D36 2.72560 -0.00003 0.00000 0.00625 0.00625 2.73184 D37 -1.55834 0.00001 0.00000 0.00674 0.00674 -1.55160 D38 -3.00622 0.00000 0.00000 0.00586 0.00586 -3.00036 D39 -0.83129 -0.00001 0.00000 0.00615 0.00615 -0.82514 D40 1.16796 0.00003 0.00000 0.00664 0.00664 1.17460 D41 -1.21449 0.00001 0.00000 0.00580 0.00579 -1.20870 D42 0.96044 0.00000 0.00000 0.00608 0.00608 0.96653 D43 2.95970 0.00004 0.00000 0.00657 0.00657 2.96627 D44 -0.99664 -0.00001 0.00000 0.00321 0.00322 -0.99342 D45 3.03977 -0.00001 0.00000 0.00315 0.00315 3.04292 D46 0.99988 -0.00001 0.00000 0.00530 0.00527 1.00515 D47 1.12729 -0.00004 0.00000 0.00234 0.00234 1.12963 D48 -1.11948 -0.00004 0.00000 0.00228 0.00227 -1.11721 D49 3.12381 -0.00005 0.00000 0.00443 0.00439 3.12820 D50 -3.11069 0.00000 0.00000 0.00285 0.00286 -3.10783 D51 0.92572 -0.00001 0.00000 0.00279 0.00279 0.92851 D52 -1.11418 -0.00001 0.00000 0.00494 0.00491 -1.10926 D53 -0.00009 0.00000 0.00000 -0.00766 -0.00766 -0.00775 D54 -2.09783 0.00001 0.00000 -0.00789 -0.00789 -2.10573 D55 2.16686 0.00002 0.00000 -0.00780 -0.00780 2.15906 D56 -2.16716 -0.00002 0.00000 -0.00833 -0.00833 -2.17549 D57 2.01828 -0.00001 0.00000 -0.00857 -0.00856 2.00972 D58 -0.00022 0.00000 0.00000 -0.00847 -0.00847 -0.00869 D59 2.09738 -0.00001 0.00000 -0.00840 -0.00840 2.08898 D60 -0.00036 0.00000 0.00000 -0.00863 -0.00863 -0.00900 D61 -2.01886 0.00002 0.00000 -0.00854 -0.00854 -2.02740 D62 1.76007 0.00005 0.00000 0.03127 0.03126 1.79133 D63 -2.39859 0.00004 0.00000 0.03018 0.03021 -2.36838 D64 -0.32462 0.00008 0.00000 0.03098 0.03099 -0.29363 D65 -1.76064 0.00006 0.00000 -0.03156 -0.03153 -1.79217 D66 2.39737 -0.00001 0.00000 -0.02964 -0.02966 2.36771 D67 0.32433 -0.00010 0.00000 -0.03190 -0.03189 0.29244 D68 0.00005 0.00000 0.00000 -0.00356 -0.00357 -0.00351 D69 -1.77075 0.00001 0.00000 -0.00398 -0.00399 -1.77473 D70 1.91565 0.00002 0.00000 0.00050 0.00051 1.91616 D71 1.77462 -0.00001 0.00000 -0.00417 -0.00417 1.77045 D72 0.00381 -0.00001 0.00000 -0.00459 -0.00459 -0.00078 D73 -2.59297 0.00001 0.00000 -0.00010 -0.00009 -2.59306 D74 -1.91636 -0.00001 0.00000 -0.00502 -0.00504 -1.92141 D75 2.59602 0.00000 0.00000 -0.00544 -0.00546 2.59056 D76 -0.00076 0.00001 0.00000 -0.00095 -0.00097 -0.00173 D77 -2.17412 0.00008 0.00000 0.01979 0.01981 -2.15431 D78 -0.20087 0.00008 0.00000 0.02033 0.02034 -0.18052 D79 2.45733 0.00009 0.00000 0.02024 0.02023 2.47756 D80 2.17370 -0.00008 0.00000 -0.01627 -0.01630 2.15740 D81 0.20177 -0.00004 0.00000 -0.01827 -0.01830 0.18347 D82 -2.46082 -0.00003 0.00000 -0.01457 -0.01460 -2.47542 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058571 0.001800 NO RMS Displacement 0.009271 0.001200 NO Predicted change in Energy=-8.667274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748331 -1.665829 0.045886 2 6 0 -1.071665 -1.004453 1.216476 3 6 0 -1.074269 0.406923 1.215118 4 6 0 -0.751033 1.066771 0.043662 5 6 0 0.260299 0.479413 -0.918817 6 6 0 0.257628 -1.078300 -0.922056 7 1 0 -0.884423 -2.745020 -0.005363 8 1 0 -1.537455 -1.544177 2.037146 9 1 0 -1.542680 0.946605 2.034317 10 1 0 -0.889916 2.145433 -0.010509 11 1 0 0.094976 0.874742 -1.930066 12 1 0 1.255288 -1.441804 -0.639694 13 1 0 0.082164 -1.468941 -1.933496 14 1 0 1.256683 0.838102 -0.625960 15 6 0 -4.433996 -0.297953 -0.138006 16 6 0 -2.572157 0.389558 -1.188241 17 6 0 -2.573303 -0.993878 -1.184094 18 1 0 -5.327262 -0.300741 -0.787510 19 1 0 -2.242286 1.041168 -1.985738 20 1 0 -2.245243 -1.651175 -1.977660 21 1 0 -4.725542 -0.293538 0.916061 22 8 0 -3.638101 -1.442787 -0.407021 23 8 0 -3.637474 0.845905 -0.415775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382839 0.000000 3 C 2.402008 1.411379 0.000000 4 C 2.732602 2.401721 1.382819 0.000000 5 C 2.559306 2.921551 2.517937 1.514645 0.000000 6 C 1.514614 2.519085 2.923586 2.559558 1.557719 7 H 1.088945 2.134836 3.385316 3.814439 3.541434 8 H 2.145375 1.087089 2.167271 3.377792 4.008061 9 H 3.377819 2.167336 1.087084 2.145658 3.491418 10 H 3.814307 3.385307 2.135079 1.088914 2.218928 11 H 3.327169 3.846186 3.387945 2.155971 1.098291 12 H 2.129483 3.008546 3.504991 3.284090 2.181510 13 H 2.155559 3.386648 3.843172 3.321627 2.203948 14 H 3.277366 3.494393 3.001470 2.128757 1.098728 15 C 3.935610 3.693106 3.689926 3.931881 4.821864 16 C 3.012312 3.158703 2.831978 2.300585 2.846660 17 C 2.301063 2.831566 3.156828 3.012362 3.204725 18 H 4.850219 4.756183 4.753867 4.847970 5.643290 19 H 3.699625 3.976064 3.465834 2.518522 2.777917 20 H 2.517081 3.463818 3.975019 3.702113 3.455184 21 H 4.296346 3.734497 3.729862 4.290482 5.368691 22 O 2.933538 3.068301 3.553307 3.851773 4.376564 23 O 3.856045 3.559697 3.069614 2.931109 3.947151 6 7 8 9 10 6 C 0.000000 7 H 2.218685 0.000000 8 H 3.492312 2.457706 0.000000 9 H 4.010174 4.268688 2.490789 0.000000 10 H 3.541219 4.890459 4.269124 2.458578 0.000000 11 H 2.203841 4.215019 4.924913 4.289920 2.503870 12 H 1.098721 2.584398 3.869802 4.547907 4.226824 13 H 1.098362 2.506065 4.288918 4.921231 4.207911 14 H 2.181371 4.219981 4.535923 3.863325 2.587620 15 C 4.820271 4.313375 3.830706 3.824607 4.306610 16 C 3.198929 3.751430 3.900392 3.428557 2.701866 17 C 2.844286 2.703372 3.428148 3.896900 3.750515 18 H 5.640364 5.130797 4.887479 4.882791 5.126162 19 H 3.445741 4.483402 4.833672 4.081572 2.636254 20 H 2.776122 2.634062 4.078122 4.830944 4.485624 21 H 5.369032 4.648976 3.603446 3.594309 4.638872 22 O 3.946494 3.072440 3.224430 4.007507 4.537076 23 O 4.373866 4.543399 4.017386 3.225097 3.066282 11 12 13 14 15 11 H 0.000000 12 H 2.894438 0.000000 13 H 2.343721 1.746677 0.000000 14 H 1.746882 2.279948 2.900275 0.000000 15 C 5.009818 5.824778 4.999069 5.823448 0.000000 16 C 2.810570 4.278332 3.324882 3.895813 2.245464 17 C 3.341845 3.892957 2.799784 4.282109 2.245171 18 H 5.664615 6.682353 5.651536 6.683666 1.104440 19 H 2.343840 4.495554 3.421468 3.759389 3.164009 20 H 3.443712 3.753360 2.334948 4.504118 3.163254 21 H 5.718628 6.285635 5.711005 6.280561 1.093652 22 O 4.650427 4.898918 4.021340 5.404562 1.420022 23 O 4.028037 5.405818 4.636560 4.898674 1.421272 16 17 18 19 20 16 C 0.000000 17 C 1.383443 0.000000 18 H 2.868398 2.867405 0.000000 19 H 1.081393 2.212152 3.571211 0.000000 20 H 2.212385 1.081392 3.569169 2.692357 0.000000 21 H 3.087357 3.087598 1.806730 4.045793 4.045822 22 O 2.259210 1.392536 2.074200 3.257403 2.109593 23 O 1.392787 2.259995 2.075662 2.109374 3.257790 21 22 23 21 H 0.000000 22 O 2.062485 0.000000 23 O 2.063010 2.288709 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104232 1.366633 0.284788 2 6 0 -0.814556 0.708320 1.465870 3 6 0 -0.811413 -0.703053 1.468129 4 6 0 -1.100498 -1.365962 0.289498 5 6 0 -2.083862 -0.781441 -0.703215 6 6 0 -2.081650 0.776260 -0.710284 7 1 0 -0.967102 2.445751 0.234778 8 1 0 -0.372818 1.250291 2.298275 9 1 0 -0.366631 -1.240488 2.301846 10 1 0 -0.959728 -2.444697 0.242060 11 1 0 -1.889304 -1.179224 -1.708282 12 1 0 -3.087167 1.140042 -0.457722 13 1 0 -1.877229 1.164449 -1.717220 14 1 0 -3.088149 -1.139823 -0.438315 15 6 0 2.585688 -0.000125 0.210690 16 6 0 0.755154 -0.691051 -0.891071 17 6 0 0.755690 0.692392 -0.890363 18 1 0 3.497312 0.001423 -0.412790 19 1 0 0.448650 -1.344791 -1.696112 20 1 0 0.450419 1.347565 -1.694706 21 1 0 2.846716 -0.001783 1.272734 22 8 0 1.797476 1.143694 -0.084036 23 8 0 1.797913 -1.145013 -0.087063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527978 0.9992257 0.9276632 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1473690632 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 -0.000307 0.000121 Ang= 0.04 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=164757679. 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) = -500.490585037 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 -0.000019292 -0.000028243 0.000001392 2 6 -0.000004999 -0.000004437 0.000008276 3 6 0.000018045 0.000000730 -0.000004454 4 6 -0.000027714 -0.000000138 -0.000044902 5 6 0.000006158 -0.000017813 -0.000001414 6 6 0.000004832 0.000031193 -0.000002408 7 1 0.000001450 0.000001734 -0.000006376 8 1 0.000002673 -0.000001081 -0.000000298 9 1 -0.000006308 -0.000001000 -0.000002601 10 1 0.000008579 0.000002209 0.000018458 11 1 -0.000013988 -0.000015884 -0.000000733 12 1 -0.000003873 0.000017866 0.000013466 13 1 0.000012073 -0.000001754 -0.000004846 14 1 0.000008609 -0.000001582 -0.000008125 15 6 -0.000026994 0.000397515 -0.000056369 16 6 0.000029231 0.000060915 -0.000017575 17 6 0.000056576 0.000112811 0.000007507 18 1 -0.000013749 0.000098742 -0.000011270 19 1 -0.000006792 -0.000011814 -0.000016007 20 1 -0.000030559 0.000008623 -0.000003935 21 1 0.000005618 -0.000019999 -0.000004202 22 8 0.000137595 -0.000285071 0.000078909 23 8 -0.000137172 -0.000343522 0.000057505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397515 RMS 0.000080658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292994 RMS 0.000037553 Search for a saddle point. Step number 22 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 7 8 9 11 12 13 14 15 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03806 0.00057 0.00215 0.00335 0.00496 Eigenvalues --- 0.01345 0.01447 0.01495 0.01601 0.02302 Eigenvalues --- 0.02425 0.02542 0.02782 0.03205 0.03462 Eigenvalues --- 0.03616 0.04079 0.04359 0.04672 0.05155 Eigenvalues --- 0.05204 0.05473 0.06868 0.07203 0.07485 Eigenvalues --- 0.07507 0.07956 0.08524 0.09134 0.09551 Eigenvalues --- 0.10209 0.10281 0.10659 0.11342 0.11804 Eigenvalues --- 0.11870 0.12684 0.14570 0.18668 0.18964 Eigenvalues --- 0.24434 0.25503 0.25819 0.25896 0.28655 Eigenvalues --- 0.29428 0.29888 0.30412 0.31513 0.31914 Eigenvalues --- 0.31937 0.32782 0.33989 0.35267 0.35274 Eigenvalues --- 0.35975 0.36065 0.37510 0.38795 0.39136 Eigenvalues --- 0.41574 0.41606 0.43841 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D79 1 -0.56605 -0.55862 -0.17438 0.17343 -0.15571 D82 R21 D29 D1 D69 1 0.15559 0.12296 -0.11795 0.11606 -0.11281 RFO step: Lambda0=2.222821071D-08 Lambda=-3.08747389D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393351 RMS(Int)= 0.00001004 Iteration 2 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61319 0.00000 0.00000 -0.00012 -0.00012 2.61307 R2 2.86221 0.00002 0.00000 0.00004 0.00004 2.86224 R3 2.05781 0.00000 0.00000 -0.00004 -0.00004 2.05777 R4 4.34838 0.00000 0.00000 -0.00019 -0.00019 4.34819 R5 2.66712 0.00000 0.00000 0.00012 0.00012 2.66724 R6 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05428 R7 2.61315 0.00000 0.00000 -0.00009 -0.00009 2.61306 R8 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R9 2.86226 0.00000 0.00000 -0.00003 -0.00003 2.86224 R10 2.05775 0.00000 0.00000 0.00002 0.00002 2.05777 R11 4.34748 -0.00002 0.00000 0.00114 0.00114 4.34861 R12 2.94366 -0.00003 0.00000 -0.00013 -0.00013 2.94353 R13 2.07547 0.00000 0.00000 0.00006 0.00006 2.07553 R14 2.07629 0.00001 0.00000 -0.00001 -0.00001 2.07629 R15 2.07628 -0.00001 0.00000 0.00001 0.00001 2.07629 R16 2.07560 0.00000 0.00000 -0.00008 -0.00008 2.07552 R17 2.08709 0.00002 0.00000 0.00015 0.00015 2.08724 R18 2.06670 -0.00001 0.00000 -0.00013 -0.00013 2.06657 R19 2.68345 0.00026 0.00000 0.00103 0.00103 2.68448 R20 2.68582 -0.00029 0.00000 -0.00146 -0.00146 2.68435 R21 2.61433 -0.00004 0.00000 -0.00009 -0.00010 2.61423 R22 2.04354 0.00000 0.00000 0.00001 0.00001 2.04355 R23 2.63199 -0.00002 0.00000 0.00008 0.00008 2.63206 R24 2.04353 -0.00001 0.00000 0.00002 0.00002 2.04355 R25 2.63151 0.00007 0.00000 0.00063 0.00063 2.63215 A1 2.10685 0.00000 0.00000 -0.00088 -0.00089 2.10596 A2 2.07671 0.00000 0.00000 0.00027 0.00027 2.07698 A3 1.69852 -0.00001 0.00000 0.00008 0.00008 1.69860 A4 2.02346 0.00000 0.00000 0.00026 0.00026 2.02372 A5 1.64274 0.00000 0.00000 0.00129 0.00129 1.64403 A6 1.73668 0.00001 0.00000 -0.00053 -0.00053 1.73616 A7 2.06905 -0.00001 0.00000 -0.00012 -0.00013 2.06892 A8 2.09645 0.00000 0.00000 0.00024 0.00024 2.09670 A9 2.09027 0.00001 0.00000 -0.00002 -0.00002 2.09024 A10 2.06867 0.00001 0.00000 0.00029 0.00028 2.06895 A11 2.09038 -0.00001 0.00000 -0.00015 -0.00015 2.09023 A12 2.09696 0.00000 0.00000 -0.00030 -0.00030 2.09666 A13 2.10523 0.00000 0.00000 0.00089 0.00089 2.10612 A14 2.07718 -0.00001 0.00000 -0.00023 -0.00023 2.07695 A15 1.69928 0.00000 0.00000 -0.00082 -0.00082 1.69845 A16 2.02382 0.00001 0.00000 -0.00014 -0.00013 2.02368 A17 1.64500 0.00001 0.00000 -0.00118 -0.00118 1.64382 A18 1.73553 0.00000 0.00000 0.00077 0.00077 1.73631 A19 1.96921 0.00000 0.00000 -0.00003 -0.00004 1.96917 A20 1.92303 0.00000 0.00000 -0.00030 -0.00030 1.92273 A21 1.88550 0.00001 0.00000 0.00050 0.00050 1.88600 A22 1.93668 -0.00001 0.00000 -0.00002 -0.00001 1.93667 A23 1.90558 0.00000 0.00000 0.00000 0.00001 1.90559 A24 1.83839 0.00000 0.00000 -0.00014 -0.00014 1.83825 A25 1.96895 0.00001 0.00000 0.00026 0.00025 1.96919 A26 1.88652 0.00000 0.00000 -0.00060 -0.00060 1.88593 A27 1.92243 0.00000 0.00000 0.00035 0.00036 1.92278 A28 1.90578 -0.00001 0.00000 -0.00020 -0.00020 1.90558 A29 1.93676 -0.00001 0.00000 -0.00011 -0.00010 1.93665 A30 1.83801 0.00000 0.00000 0.00027 0.00027 1.83828 A31 1.92965 0.00000 0.00000 0.00035 0.00035 1.93000 A32 1.91757 0.00010 0.00000 0.00037 0.00038 1.91795 A33 1.91811 -0.00008 0.00000 -0.00020 -0.00020 1.91791 A34 1.91267 -0.00003 0.00000 -0.00047 -0.00047 1.91220 A35 1.91189 0.00001 0.00000 0.00034 0.00035 1.91223 A36 1.87309 -0.00001 0.00000 -0.00042 -0.00043 1.87267 A37 1.86859 0.00000 0.00000 -0.00028 -0.00029 1.86831 A38 1.54685 0.00000 0.00000 -0.00091 -0.00091 1.54594 A39 1.78446 0.00001 0.00000 0.00057 0.00058 1.78504 A40 2.22059 0.00001 0.00000 0.00033 0.00033 2.22092 A41 1.90218 -0.00003 0.00000 -0.00060 -0.00061 1.90157 A42 2.03187 0.00002 0.00000 0.00072 0.00073 2.03259 A43 1.86812 0.00001 0.00000 0.00034 0.00034 1.86846 A44 1.54495 0.00001 0.00000 0.00117 0.00117 1.54613 A45 1.78649 -0.00001 0.00000 -0.00167 -0.00167 1.78482 A46 2.22103 -0.00001 0.00000 -0.00016 -0.00016 2.22087 A47 1.90146 0.00001 0.00000 0.00014 0.00014 1.90160 A48 2.03256 -0.00001 0.00000 -0.00003 -0.00003 2.03253 A49 1.84875 -0.00010 0.00000 -0.00140 -0.00141 1.84734 A50 1.84768 0.00011 0.00000 -0.00026 -0.00028 1.84740 D1 0.58078 0.00000 0.00000 0.00027 0.00026 0.58105 D2 -2.81076 0.00000 0.00000 0.00069 0.00069 -2.81007 D3 -2.98664 0.00000 0.00000 -0.00062 -0.00062 -2.98726 D4 -0.09500 0.00000 0.00000 -0.00020 -0.00020 -0.09519 D5 -1.15130 0.00000 0.00000 -0.00111 -0.00111 -1.15241 D6 1.74035 0.00000 0.00000 -0.00069 -0.00069 1.73966 D7 -0.54504 -0.00001 0.00000 -0.00601 -0.00601 -0.55105 D8 1.56395 -0.00001 0.00000 -0.00651 -0.00651 1.55744 D9 -2.71970 0.00000 0.00000 -0.00633 -0.00633 -2.72603 D10 3.01003 -0.00001 0.00000 -0.00517 -0.00517 3.00487 D11 -1.16416 -0.00001 0.00000 -0.00567 -0.00567 -1.16983 D12 0.83537 0.00000 0.00000 -0.00549 -0.00549 0.82989 D13 1.21830 -0.00001 0.00000 -0.00529 -0.00529 1.21301 D14 -2.95589 -0.00002 0.00000 -0.00578 -0.00579 -2.96168 D15 -0.95636 -0.00001 0.00000 -0.00560 -0.00560 -0.96196 D16 0.99941 0.00001 0.00000 -0.00328 -0.00328 0.99613 D17 -3.03728 0.00000 0.00000 -0.00294 -0.00294 -3.04022 D18 -0.99906 -0.00001 0.00000 -0.00284 -0.00284 -1.00190 D19 -1.12473 0.00001 0.00000 -0.00264 -0.00264 -1.12737 D20 1.12177 0.00000 0.00000 -0.00230 -0.00230 1.11947 D21 -3.12320 0.00000 0.00000 -0.00220 -0.00220 -3.12540 D22 3.11342 0.00001 0.00000 -0.00311 -0.00311 3.11031 D23 -0.92327 0.00000 0.00000 -0.00277 -0.00277 -0.92604 D24 1.11495 -0.00001 0.00000 -0.00267 -0.00267 1.11228 D25 -0.00195 0.00000 0.00000 0.00212 0.00212 0.00017 D26 2.89175 0.00000 0.00000 0.00133 0.00133 2.89308 D27 -2.89450 0.00000 0.00000 0.00166 0.00166 -2.89284 D28 -0.00081 0.00000 0.00000 0.00087 0.00087 0.00007 D29 -0.58189 0.00000 0.00000 0.00096 0.00096 -0.58093 D30 2.98755 0.00000 0.00000 -0.00040 -0.00040 2.98715 D31 1.15297 0.00000 0.00000 -0.00074 -0.00074 1.15223 D32 2.80856 0.00000 0.00000 0.00173 0.00173 2.81029 D33 0.09482 0.00000 0.00000 0.00037 0.00037 0.09519 D34 -1.73977 0.00001 0.00000 0.00003 0.00003 -1.73974 D35 0.55662 0.00000 0.00000 -0.00667 -0.00667 0.54995 D36 2.73184 -0.00001 0.00000 -0.00695 -0.00695 2.72490 D37 -1.55160 0.00000 0.00000 -0.00700 -0.00700 -1.55859 D38 -3.00036 -0.00001 0.00000 -0.00538 -0.00538 -3.00575 D39 -0.82514 -0.00001 0.00000 -0.00566 -0.00566 -0.83080 D40 1.17460 -0.00001 0.00000 -0.00571 -0.00571 1.16889 D41 -1.20870 0.00000 0.00000 -0.00514 -0.00514 -1.21384 D42 0.96653 -0.00001 0.00000 -0.00542 -0.00542 0.96111 D43 2.96627 0.00000 0.00000 -0.00547 -0.00547 2.96080 D44 -0.99342 0.00000 0.00000 -0.00343 -0.00343 -0.99685 D45 3.04292 0.00000 0.00000 -0.00338 -0.00338 3.03955 D46 1.00515 -0.00002 0.00000 -0.00396 -0.00396 1.00119 D47 1.12963 0.00000 0.00000 -0.00289 -0.00289 1.12674 D48 -1.11721 0.00000 0.00000 -0.00283 -0.00284 -1.12004 D49 3.12820 -0.00002 0.00000 -0.00342 -0.00342 3.12478 D50 -3.10783 0.00001 0.00000 -0.00316 -0.00316 -3.11100 D51 0.92851 0.00001 0.00000 -0.00311 -0.00311 0.92540 D52 -1.10926 -0.00001 0.00000 -0.00369 -0.00369 -1.11296 D53 -0.00775 0.00000 0.00000 0.00848 0.00848 0.00073 D54 -2.10573 0.00000 0.00000 0.00921 0.00921 -2.09651 D55 2.15906 0.00001 0.00000 0.00906 0.00906 2.16811 D56 -2.17549 0.00000 0.00000 0.00892 0.00892 -2.16658 D57 2.00972 0.00000 0.00000 0.00964 0.00965 2.01936 D58 -0.00869 0.00001 0.00000 0.00949 0.00949 0.00080 D59 2.08898 0.00000 0.00000 0.00909 0.00909 2.09807 D60 -0.00900 0.00000 0.00000 0.00982 0.00982 0.00082 D61 -2.02740 0.00001 0.00000 0.00967 0.00967 -2.01774 D62 1.79133 -0.00005 0.00000 -0.00681 -0.00681 1.78452 D63 -2.36838 0.00000 0.00000 -0.00643 -0.00643 -2.37482 D64 -0.29363 -0.00001 0.00000 -0.00652 -0.00652 -0.30015 D65 -1.79217 -0.00004 0.00000 0.00778 0.00778 -1.78439 D66 2.36771 0.00000 0.00000 0.00725 0.00725 2.37496 D67 0.29244 0.00003 0.00000 0.00787 0.00787 0.30031 D68 -0.00351 0.00000 0.00000 0.00393 0.00393 0.00042 D69 -1.77473 -0.00001 0.00000 0.00214 0.00214 -1.77259 D70 1.91616 0.00000 0.00000 0.00223 0.00223 1.91840 D71 1.77045 0.00000 0.00000 0.00263 0.00263 1.77307 D72 -0.00078 -0.00001 0.00000 0.00084 0.00084 0.00006 D73 -2.59306 0.00000 0.00000 0.00093 0.00093 -2.59214 D74 -1.92141 -0.00001 0.00000 0.00368 0.00368 -1.91773 D75 2.59056 -0.00001 0.00000 0.00189 0.00189 2.59245 D76 -0.00173 0.00000 0.00000 0.00198 0.00198 0.00025 D77 -2.15431 -0.00003 0.00000 -0.00582 -0.00582 -2.16013 D78 -0.18052 -0.00004 0.00000 -0.00610 -0.00610 -0.18663 D79 2.47756 -0.00004 0.00000 -0.00526 -0.00526 2.47230 D80 2.15740 0.00001 0.00000 0.00241 0.00240 2.15980 D81 0.18347 -0.00001 0.00000 0.00275 0.00275 0.18622 D82 -2.47542 0.00001 0.00000 0.00288 0.00288 -2.47254 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.018220 0.001800 NO RMS Displacement 0.003933 0.001200 NO Predicted change in Energy=-1.532702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749244 -1.665886 0.046026 2 6 0 -1.071898 -1.004219 1.216564 3 6 0 -1.071448 0.407223 1.215475 4 6 0 -0.748583 1.066915 0.043884 5 6 0 0.258989 0.478348 -0.921773 6 6 0 0.259013 -1.079301 -0.920128 7 1 0 -0.886953 -2.744828 -0.005727 8 1 0 -1.539003 -1.543064 2.037052 9 1 0 -1.538155 0.947620 2.035168 10 1 0 -0.885729 2.145852 -0.009477 11 1 0 0.087518 0.870217 -1.933382 12 1 0 1.256159 -1.439985 -0.632370 13 1 0 0.088365 -1.473293 -1.931043 14 1 0 1.256356 0.839679 -0.635602 15 6 0 -4.435209 -0.299549 -0.139187 16 6 0 -2.573203 0.391564 -1.184989 17 6 0 -2.573145 -0.991828 -1.184199 18 1 0 -5.324717 -0.299765 -0.793965 19 1 0 -2.245171 1.045676 -1.981202 20 1 0 -2.244994 -1.646781 -1.979675 21 1 0 -4.732538 -0.299054 0.913199 22 8 0 -3.637314 -1.443841 -0.407464 23 8 0 -3.637194 0.844324 -0.408523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382776 0.000000 3 C 2.401917 1.411442 0.000000 4 C 2.732802 2.401938 1.382773 0.000000 5 C 2.559474 2.922627 2.518521 1.514630 0.000000 6 C 1.514634 2.518415 2.922444 2.559455 1.557650 7 H 1.088925 2.134928 3.385379 3.814576 3.541354 8 H 2.145458 1.087079 2.167306 3.377791 4.009180 9 H 3.377792 2.167298 1.087079 2.145429 3.491911 10 H 3.814585 3.385378 2.134908 1.088927 2.218836 11 H 3.324160 3.844465 3.387162 2.155768 1.098324 12 H 2.129060 3.004713 3.499209 3.280374 2.181308 13 H 2.155802 3.387281 3.844747 3.324676 2.203779 14 H 3.280991 3.500178 3.005358 2.129112 1.098724 15 C 3.935418 3.694114 3.694526 3.935981 4.822143 16 C 3.012527 3.157465 2.831562 2.301188 2.845720 17 C 2.300961 2.831530 3.157669 3.012580 3.201760 18 H 4.848384 4.756570 4.756888 4.848795 5.639111 19 H 3.701354 3.975468 3.464678 2.518174 2.777601 20 H 2.518153 3.464821 3.975566 3.701105 3.450400 21 H 4.299634 3.740264 3.740826 4.300404 5.374646 22 O 2.931878 3.067914 3.555846 3.853878 4.374986 23 O 3.853313 3.555103 3.067814 2.932285 3.946848 6 7 8 9 10 6 C 0.000000 7 H 2.218862 0.000000 8 H 3.491826 2.458119 0.000000 9 H 4.008989 4.268897 2.490685 0.000000 10 H 3.541374 4.890681 4.268858 2.458047 0.000000 11 H 2.203795 4.211175 4.922788 4.289311 2.505168 12 H 1.098725 2.586161 3.866441 4.541432 4.223021 13 H 1.098317 2.504973 4.289402 4.923131 4.211827 14 H 2.181314 4.223648 4.542529 3.867034 2.585856 15 C 4.822199 4.311301 3.830190 3.830949 4.312264 16 C 3.202349 3.751140 3.897936 3.427818 2.703132 17 C 2.845787 2.702785 3.427793 3.898332 3.751317 18 H 5.639294 5.127709 4.887953 4.888560 5.128458 19 H 3.451427 4.484995 4.831833 4.079303 2.635559 20 H 2.777540 2.635612 4.079617 4.832132 4.484791 21 H 5.374519 4.649167 3.606837 3.607921 4.650466 22 O 3.946781 3.068949 3.223106 4.011484 4.540431 23 O 4.375215 4.539612 4.010344 3.223082 3.069817 11 12 13 14 15 11 H 0.000000 12 H 2.897479 0.000000 13 H 2.343511 1.746827 0.000000 14 H 1.746811 2.279666 2.896931 0.000000 15 C 5.004253 5.825418 5.005112 5.825649 0.000000 16 C 2.805109 4.280651 3.334401 3.894632 2.244640 17 C 3.332808 3.894731 2.805925 4.280240 2.244679 18 H 5.653266 6.680880 5.654341 6.680864 1.104518 19 H 2.339767 4.500797 3.434110 3.756830 3.162107 20 H 3.431914 3.757136 2.340305 4.499830 3.162194 21 H 5.718667 6.289277 5.719236 6.289861 1.093582 22 O 4.643023 4.898641 4.025276 5.405046 1.420567 23 O 4.024841 5.404913 4.644266 4.898819 1.420498 16 17 18 19 20 16 C 0.000000 17 C 1.383392 0.000000 18 H 2.863856 2.863981 0.000000 19 H 1.081399 2.212285 3.564176 0.000000 20 H 2.212260 1.081401 3.564415 2.692458 0.000000 21 H 3.089025 3.089012 1.806955 4.046338 4.046352 22 O 2.259555 1.392871 2.074999 3.257669 2.109878 23 O 1.392828 2.259498 2.074907 2.109880 3.257659 21 22 23 21 H 0.000000 22 O 2.062572 0.000000 23 O 2.062532 2.288165 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102515 1.366344 0.287343 2 6 0 -0.813360 0.705300 1.466953 3 6 0 -0.813770 -0.706142 1.466594 4 6 0 -1.103096 -1.366458 0.286622 5 6 0 -2.082731 -0.778422 -0.707678 6 6 0 -2.082813 0.779228 -0.706854 7 1 0 -0.963394 2.445261 0.238970 8 1 0 -0.369841 1.244587 2.300140 9 1 0 -0.370618 -1.246098 2.299544 10 1 0 -0.964477 -2.445420 0.237761 11 1 0 -1.882486 -1.170818 -1.713781 12 1 0 -3.087761 1.140042 -0.447833 13 1 0 -1.883416 1.172692 -1.712701 14 1 0 -3.087850 -1.139623 -0.449868 15 6 0 2.587241 -0.000010 0.208013 16 6 0 0.755813 -0.691713 -0.890087 17 6 0 0.755723 0.691679 -0.890027 18 1 0 3.495056 -0.000118 -0.421139 19 1 0 0.450619 -1.346252 -1.694983 20 1 0 0.450380 1.346206 -1.694880 21 1 0 2.854446 0.000055 1.268448 22 8 0 1.797312 1.144123 -0.083506 23 8 0 1.797238 -1.144041 -0.083362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533370 0.9990645 0.9274500 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1435300462 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000789 0.000030 0.000169 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586526 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 0.000001010 0.000006476 -0.000001602 2 6 0.000000551 0.000000650 -0.000001474 3 6 -0.000003629 -0.000001513 -0.000003527 4 6 0.000001443 -0.000002270 0.000003476 5 6 -0.000000980 0.000004488 0.000000808 6 6 0.000001788 -0.000006188 0.000000541 7 1 0.000001756 -0.000000261 0.000001087 8 1 0.000001665 0.000000412 0.000000249 9 1 0.000002363 0.000000146 0.000000565 10 1 0.000000499 0.000000018 -0.000000956 11 1 0.000000186 0.000002602 0.000000063 12 1 -0.000001236 -0.000003602 -0.000004379 13 1 -0.000001714 -0.000001338 -0.000000226 14 1 -0.000001591 0.000002822 -0.000003449 15 6 -0.000001109 -0.000023563 -0.000012624 16 6 -0.000003734 -0.000009261 0.000000506 17 6 -0.000019717 -0.000003740 0.000003862 18 1 -0.000002571 -0.000006824 0.000002319 19 1 0.000001360 0.000000019 0.000001008 20 1 -0.000001404 0.000001446 -0.000001611 21 1 0.000000953 0.000000901 0.000001012 22 8 0.000006431 0.000018233 0.000006077 23 8 0.000017679 0.000020347 0.000008275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023563 RMS 0.000006315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017401 RMS 0.000002995 Search for a saddle point. Step number 23 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 7 8 9 11 12 13 14 15 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03802 0.00065 0.00217 0.00336 0.00504 Eigenvalues --- 0.01345 0.01446 0.01495 0.01601 0.02302 Eigenvalues --- 0.02425 0.02541 0.02773 0.03204 0.03444 Eigenvalues --- 0.03615 0.04078 0.04359 0.04667 0.05150 Eigenvalues --- 0.05204 0.05471 0.06807 0.07202 0.07479 Eigenvalues --- 0.07507 0.07957 0.08524 0.09122 0.09544 Eigenvalues --- 0.10215 0.10297 0.10659 0.11368 0.11804 Eigenvalues --- 0.11870 0.12684 0.14570 0.18670 0.18960 Eigenvalues --- 0.24488 0.25501 0.25803 0.25896 0.28652 Eigenvalues --- 0.29419 0.29888 0.30412 0.31512 0.31911 Eigenvalues --- 0.31922 0.32787 0.33991 0.35267 0.35274 Eigenvalues --- 0.35974 0.36065 0.37526 0.38795 0.39140 Eigenvalues --- 0.41573 0.41599 0.43840 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D79 1 -0.56720 -0.55734 -0.17429 0.17378 -0.15609 D82 R21 D29 D1 D69 1 0.15540 0.12293 -0.11829 0.11549 -0.11217 RFO step: Lambda0=1.552386587D-10 Lambda=-3.71813653D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038201 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 4.34819 0.00000 0.00000 0.00004 0.00004 4.34823 R5 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R6 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R7 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61305 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 4.34861 0.00000 0.00000 -0.00014 -0.00014 4.34847 R12 2.94353 0.00001 0.00000 0.00002 0.00002 2.94356 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R17 2.08724 0.00000 0.00000 0.00002 0.00002 2.08725 R18 2.06657 0.00000 0.00000 -0.00002 -0.00002 2.06655 R19 2.68448 -0.00002 0.00000 -0.00010 -0.00010 2.68438 R20 2.68435 0.00002 0.00000 0.00006 0.00006 2.68442 R21 2.61423 0.00000 0.00000 0.00001 0.00001 2.61425 R22 2.04355 0.00000 0.00000 0.00001 0.00001 2.04355 R23 2.63206 0.00000 0.00000 0.00005 0.00005 2.63212 R24 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R25 2.63215 -0.00001 0.00000 -0.00003 -0.00003 2.63212 A1 2.10596 0.00000 0.00000 0.00007 0.00007 2.10604 A2 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A3 1.69860 0.00000 0.00000 -0.00007 -0.00007 1.69853 A4 2.02372 0.00000 0.00000 -0.00003 -0.00003 2.02369 A5 1.64403 0.00000 0.00000 -0.00004 -0.00004 1.64398 A6 1.73616 0.00000 0.00000 0.00008 0.00008 1.73623 A7 2.06892 0.00000 0.00000 0.00000 0.00000 2.06893 A8 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A9 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A10 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06894 A11 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A12 2.09666 0.00000 0.00000 0.00002 0.00002 2.09667 A13 2.10612 0.00000 0.00000 -0.00002 -0.00002 2.10610 A14 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A15 1.69845 0.00000 0.00000 0.00002 0.00002 1.69848 A16 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A17 1.64382 0.00000 0.00000 0.00006 0.00006 1.64387 A18 1.73631 0.00000 0.00000 -0.00004 -0.00004 1.73627 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.92273 0.00000 0.00000 -0.00001 -0.00001 1.92273 A21 1.88600 0.00000 0.00000 -0.00002 -0.00002 1.88599 A22 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A23 1.90559 0.00000 0.00000 0.00003 0.00003 1.90562 A24 1.83825 0.00000 0.00000 -0.00002 -0.00002 1.83824 A25 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96917 A26 1.88593 0.00000 0.00000 0.00003 0.00003 1.88595 A27 1.92278 0.00000 0.00000 -0.00003 -0.00003 1.92275 A28 1.90558 0.00000 0.00000 0.00004 0.00004 1.90562 A29 1.93665 0.00000 0.00000 0.00001 0.00001 1.93666 A30 1.83828 0.00000 0.00000 -0.00003 -0.00003 1.83825 A31 1.93000 0.00000 0.00000 0.00005 0.00005 1.93004 A32 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A33 1.91791 0.00001 0.00000 0.00005 0.00005 1.91795 A34 1.91220 0.00000 0.00000 0.00001 0.00001 1.91221 A35 1.91223 0.00000 0.00000 -0.00004 -0.00004 1.91219 A36 1.87267 0.00000 0.00000 -0.00006 -0.00006 1.87261 A37 1.86831 0.00000 0.00000 0.00004 0.00004 1.86835 A38 1.54594 0.00000 0.00000 0.00005 0.00005 1.54600 A39 1.78504 0.00000 0.00000 -0.00015 -0.00015 1.78489 A40 2.22092 0.00000 0.00000 -0.00001 -0.00001 2.22091 A41 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A42 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A43 1.86846 0.00000 0.00000 -0.00004 -0.00004 1.86841 A44 1.54613 0.00000 0.00000 -0.00005 -0.00005 1.54608 A45 1.78482 0.00000 0.00000 0.00000 0.00000 1.78481 A46 2.22087 0.00000 0.00000 0.00000 0.00000 2.22087 A47 1.90160 0.00000 0.00000 -0.00004 -0.00004 1.90156 A48 2.03253 0.00000 0.00000 0.00010 0.00010 2.03263 A49 1.84734 0.00000 0.00000 -0.00011 -0.00012 1.84723 A50 1.84740 -0.00001 0.00000 -0.00019 -0.00019 1.84721 D1 0.58105 0.00000 0.00000 -0.00003 -0.00003 0.58102 D2 -2.81007 0.00000 0.00000 -0.00006 -0.00006 -2.81013 D3 -2.98726 0.00000 0.00000 0.00000 0.00000 -2.98726 D4 -0.09519 0.00000 0.00000 -0.00003 -0.00003 -0.09522 D5 -1.15241 0.00000 0.00000 0.00005 0.00005 -1.15237 D6 1.73966 0.00000 0.00000 0.00001 0.00001 1.73967 D7 -0.55105 0.00000 0.00000 0.00037 0.00037 -0.55069 D8 1.55744 0.00000 0.00000 0.00042 0.00042 1.55787 D9 -2.72603 0.00000 0.00000 0.00039 0.00039 -2.72564 D10 3.00487 0.00000 0.00000 0.00033 0.00033 3.00520 D11 -1.16983 0.00000 0.00000 0.00039 0.00039 -1.16943 D12 0.82989 0.00000 0.00000 0.00036 0.00036 0.83024 D13 1.21301 0.00000 0.00000 0.00027 0.00027 1.21329 D14 -2.96168 0.00000 0.00000 0.00033 0.00033 -2.96134 D15 -0.96196 0.00000 0.00000 0.00030 0.00030 -0.96167 D16 0.99613 0.00000 0.00000 0.00030 0.00030 0.99643 D17 -3.04022 0.00000 0.00000 0.00027 0.00027 -3.03995 D18 -1.00190 0.00000 0.00000 0.00036 0.00036 -1.00154 D19 -1.12737 0.00000 0.00000 0.00024 0.00024 -1.12713 D20 1.11947 0.00000 0.00000 0.00021 0.00021 1.11968 D21 -3.12540 0.00000 0.00000 0.00030 0.00030 -3.12509 D22 3.11031 0.00000 0.00000 0.00027 0.00027 3.11058 D23 -0.92604 0.00000 0.00000 0.00024 0.00024 -0.92580 D24 1.11228 0.00000 0.00000 0.00033 0.00033 1.11261 D25 0.00017 0.00000 0.00000 -0.00015 -0.00015 0.00003 D26 2.89308 0.00000 0.00000 -0.00007 -0.00007 2.89302 D27 -2.89284 0.00000 0.00000 -0.00012 -0.00012 -2.89295 D28 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D29 -0.58093 0.00000 0.00000 0.00001 0.00001 -0.58092 D30 2.98715 0.00000 0.00000 0.00005 0.00005 2.98721 D31 1.15223 0.00000 0.00000 0.00008 0.00008 1.15231 D32 2.81029 0.00000 0.00000 -0.00007 -0.00007 2.81022 D33 0.09519 0.00000 0.00000 -0.00003 -0.00003 0.09516 D34 -1.73974 0.00000 0.00000 0.00000 0.00000 -1.73974 D35 0.54995 0.00000 0.00000 0.00033 0.00033 0.55028 D36 2.72490 0.00000 0.00000 0.00033 0.00033 2.72522 D37 -1.55859 0.00000 0.00000 0.00029 0.00029 -1.55830 D38 -3.00575 0.00000 0.00000 0.00029 0.00029 -3.00546 D39 -0.83080 0.00000 0.00000 0.00028 0.00028 -0.83051 D40 1.16889 0.00000 0.00000 0.00025 0.00025 1.16915 D41 -1.21384 0.00000 0.00000 0.00027 0.00027 -1.21357 D42 0.96111 0.00000 0.00000 0.00027 0.00027 0.96138 D43 2.96080 0.00000 0.00000 0.00024 0.00024 2.96104 D44 -0.99685 0.00000 0.00000 0.00027 0.00027 -0.99659 D45 3.03955 0.00000 0.00000 0.00025 0.00025 3.03980 D46 1.00119 0.00000 0.00000 0.00020 0.00020 1.00139 D47 1.12674 0.00000 0.00000 0.00026 0.00026 1.12700 D48 -1.12004 0.00000 0.00000 0.00024 0.00024 -1.11980 D49 3.12478 0.00000 0.00000 0.00019 0.00019 3.12497 D50 -3.11100 0.00000 0.00000 0.00026 0.00026 -3.11074 D51 0.92540 0.00000 0.00000 0.00024 0.00024 0.92565 D52 -1.11296 0.00000 0.00000 0.00019 0.00019 -1.11276 D53 0.00073 0.00000 0.00000 -0.00047 -0.00047 0.00026 D54 -2.09651 0.00000 0.00000 -0.00053 -0.00053 -2.09704 D55 2.16811 0.00000 0.00000 -0.00052 -0.00052 2.16759 D56 -2.16658 0.00000 0.00000 -0.00047 -0.00047 -2.16704 D57 2.01936 0.00000 0.00000 -0.00052 -0.00052 2.01884 D58 0.00080 0.00000 0.00000 -0.00051 -0.00051 0.00029 D59 2.09807 0.00000 0.00000 -0.00047 -0.00047 2.09760 D60 0.00082 0.00000 0.00000 -0.00052 -0.00052 0.00030 D61 -2.01774 0.00000 0.00000 -0.00052 -0.00052 -2.01825 D62 1.78452 0.00000 0.00000 -0.00119 -0.00119 1.78333 D63 -2.37482 0.00000 0.00000 -0.00113 -0.00113 -2.37595 D64 -0.30015 -0.00001 0.00000 -0.00121 -0.00121 -0.30136 D65 -1.78439 0.00000 0.00000 0.00109 0.00109 -1.78331 D66 2.37496 0.00000 0.00000 0.00103 0.00103 2.37598 D67 0.30031 0.00000 0.00000 0.00107 0.00107 0.30138 D68 0.00042 0.00000 0.00000 -0.00032 -0.00032 0.00009 D69 -1.77259 0.00000 0.00000 -0.00022 -0.00022 -1.77281 D70 1.91840 0.00000 0.00000 -0.00037 -0.00037 1.91803 D71 1.77307 0.00000 0.00000 -0.00022 -0.00022 1.77285 D72 0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00006 D73 -2.59214 0.00000 0.00000 -0.00027 -0.00027 -2.59240 D74 -1.91773 0.00000 0.00000 -0.00016 -0.00016 -1.91789 D75 2.59245 0.00000 0.00000 -0.00006 -0.00006 2.59239 D76 0.00025 0.00000 0.00000 -0.00021 -0.00021 0.00004 D77 -2.16013 0.00000 0.00000 -0.00050 -0.00050 -2.16063 D78 -0.18663 0.00000 0.00000 -0.00053 -0.00053 -0.18716 D79 2.47230 0.00000 0.00000 -0.00050 -0.00050 2.47180 D80 2.15980 0.00000 0.00000 0.00081 0.00080 2.16061 D81 0.18622 0.00001 0.00000 0.00087 0.00087 0.18709 D82 -2.47254 0.00000 0.00000 0.00077 0.00077 -2.47177 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002077 0.001800 NO RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.851354D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749027 -1.665898 0.046046 2 6 0 -1.071593 -1.004273 1.216630 3 6 0 -1.071367 0.407163 1.215535 4 6 0 -0.748625 1.066884 0.043931 5 6 0 0.259019 0.478428 -0.921717 6 6 0 0.258933 -1.079234 -0.920362 7 1 0 -0.886589 -2.744864 -0.005645 8 1 0 -1.538504 -1.543185 2.037182 9 1 0 -1.538076 0.947499 2.035266 10 1 0 -0.885889 2.145806 -0.009438 11 1 0 0.087687 0.870500 -1.933268 12 1 0 1.256156 -1.440085 -0.633083 13 1 0 0.087849 -1.473040 -1.931279 14 1 0 1.256367 0.839671 -0.635368 15 6 0 -4.435374 -0.299394 -0.139415 16 6 0 -2.573180 0.391430 -1.184839 17 6 0 -2.573254 -0.991970 -1.183807 18 1 0 -5.324276 -0.299818 -0.795032 19 1 0 -2.245129 1.045363 -1.981195 20 1 0 -2.245309 -1.647094 -1.979231 21 1 0 -4.733637 -0.298602 0.912694 22 8 0 -3.637217 -1.443684 -0.406642 23 8 0 -3.637062 0.844418 -0.408304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382774 0.000000 3 C 2.401914 1.411436 0.000000 4 C 2.732783 2.401920 1.382769 0.000000 5 C 2.559465 2.922577 2.518501 1.514629 0.000000 6 C 1.514630 2.518462 2.922521 2.559465 1.557663 7 H 1.088927 2.134910 3.385365 3.814566 3.541358 8 H 2.145449 1.087077 2.167298 3.377783 4.009125 9 H 3.377786 2.167299 1.087078 2.145436 3.491894 10 H 3.814564 3.385369 2.134910 1.088927 2.218832 11 H 3.324318 3.844549 3.387189 2.155760 1.098322 12 H 2.129077 3.004960 3.499582 3.280608 2.181349 13 H 2.155776 3.387237 3.844656 3.324509 2.203802 14 H 3.280824 3.499917 3.005204 2.129100 1.098724 15 C 3.935845 3.694690 3.694815 3.936045 4.822274 16 C 3.012509 3.157499 2.831516 2.301111 2.845725 17 C 2.300982 2.831472 3.157543 3.012555 3.201957 18 H 4.848349 4.756927 4.757041 4.848538 5.638696 19 H 3.701212 3.975460 3.464694 2.518159 2.777529 20 H 2.518126 3.464730 3.975505 3.701205 3.450773 21 H 4.300894 3.741780 3.741930 4.301118 5.375448 22 O 2.931884 3.067658 3.555373 3.853561 4.374982 23 O 3.853423 3.555236 3.067709 2.932077 3.946769 6 7 8 9 10 6 C 0.000000 7 H 2.218840 0.000000 8 H 3.491861 2.458082 0.000000 9 H 4.009068 4.268876 2.490686 0.000000 10 H 3.541368 4.890671 4.268866 2.458068 0.000000 11 H 2.203808 4.211389 4.922890 4.289323 2.505070 12 H 1.098724 2.586016 3.866660 4.541847 4.223257 13 H 1.098320 2.505021 4.289361 4.923019 4.211613 14 H 2.181351 4.223470 4.542227 3.866888 2.585931 15 C 4.822297 4.311855 3.830985 3.831229 4.312162 16 C 3.202135 3.751190 3.898039 3.427787 2.703027 17 C 2.845752 2.702877 3.427727 3.898148 3.751264 18 H 5.638743 5.127811 4.888708 4.888936 5.128110 19 H 3.451031 4.484892 4.831900 4.079395 2.635590 20 H 2.777570 2.635575 4.079453 4.832005 4.484885 21 H 5.375429 4.650518 3.608647 3.608953 4.650873 22 O 3.946736 3.069173 3.222851 4.010868 4.540046 23 O 4.375091 4.539844 4.010611 3.222949 3.069472 11 12 13 14 15 11 H 0.000000 12 H 2.897344 0.000000 13 H 2.343541 1.746808 0.000000 14 H 1.746799 2.279757 2.897145 0.000000 15 C 5.004462 5.825666 5.004774 5.825749 0.000000 16 C 2.805328 4.280501 3.333840 3.894645 2.244530 17 C 3.333330 3.894673 2.805639 4.280383 2.244528 18 H 5.652837 6.680458 5.653194 6.680478 1.104527 19 H 2.339851 4.500428 3.433312 3.756865 3.161914 20 H 3.432675 3.757022 2.340132 4.500188 3.161898 21 H 5.719393 6.290471 5.719633 6.290652 1.093570 22 O 4.643376 4.898611 4.025108 5.404922 1.420515 23 O 4.024916 5.404910 4.643815 4.898696 1.420532 16 17 18 19 20 16 C 0.000000 17 C 1.383400 0.000000 18 H 2.863268 2.863275 0.000000 19 H 1.081402 2.212288 3.563375 0.000000 20 H 2.212270 1.081404 3.563357 2.692458 0.000000 21 H 3.089233 3.089228 1.806982 4.046419 4.046410 22 O 2.259515 1.392857 2.074956 3.257681 2.109934 23 O 1.392857 2.259516 2.074976 2.109939 3.257671 21 22 23 21 H 0.000000 22 O 2.062521 0.000000 23 O 2.062524 2.288102 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102745 1.366380 0.287002 2 6 0 -0.813597 0.705646 1.466785 3 6 0 -0.813715 -0.705790 1.466733 4 6 0 -1.102940 -1.366404 0.286907 5 6 0 -2.082719 -0.778739 -0.707470 6 6 0 -2.082756 0.778924 -0.707270 7 1 0 -0.963827 2.445317 0.238446 8 1 0 -0.370262 1.245202 2.299895 9 1 0 -0.370501 -1.245484 2.299818 10 1 0 -0.964154 -2.445354 0.238269 11 1 0 -1.882640 -1.171548 -1.713443 12 1 0 -3.087772 1.139912 -0.448763 13 1 0 -1.882985 1.171993 -1.713200 14 1 0 -3.087794 -1.139844 -0.449360 15 6 0 2.587460 0.000016 0.207567 16 6 0 0.755817 -0.691723 -0.889928 17 6 0 0.755787 0.691677 -0.889923 18 1 0 3.494665 0.000021 -0.422481 19 1 0 0.450604 -1.346271 -1.694815 20 1 0 0.450582 1.346187 -1.694846 21 1 0 2.855653 0.000025 1.267740 22 8 0 1.797172 1.144047 -0.083122 23 8 0 1.797188 -1.144056 -0.083088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534118 0.9990611 0.9274382 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1462724995 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 0.000006 -0.000021 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586540 A.U. after 7 cycles NFock= 7 Conv=0.52D-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 0.000001279 -0.000000674 0.000001860 2 6 -0.000000065 -0.000000187 -0.000001447 3 6 0.000000897 0.000000117 -0.000000748 4 6 0.000000002 0.000000778 -0.000001161 5 6 -0.000000461 -0.000000401 -0.000001405 6 6 -0.000000599 0.000001295 -0.000001326 7 1 0.000000382 -0.000000046 -0.000000321 8 1 0.000001227 -0.000000091 -0.000000117 9 1 0.000001084 -0.000000196 -0.000000323 10 1 0.000000522 0.000000042 0.000000298 11 1 -0.000000457 -0.000000165 -0.000001114 12 1 -0.000000041 0.000000030 -0.000001887 13 1 -0.000001409 0.000000269 -0.000001036 14 1 -0.000000144 -0.000000287 -0.000001010 15 6 -0.000000107 0.000004093 0.000001512 16 6 -0.000002958 -0.000001209 0.000001432 17 6 0.000002200 0.000002856 -0.000002863 18 1 -0.000000090 0.000001501 0.000002164 19 1 -0.000001062 -0.000000156 0.000000337 20 1 -0.000000651 -0.000000191 0.000000490 21 1 0.000000364 -0.000000195 0.000002085 22 8 -0.000000792 -0.000002982 0.000003596 23 8 0.000000880 -0.000004200 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004200 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003540 RMS 0.000000642 Search for a saddle point. Step number 24 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 7 8 9 11 12 13 14 15 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03795 0.00049 0.00205 0.00345 0.00508 Eigenvalues --- 0.01345 0.01445 0.01495 0.01601 0.02301 Eigenvalues --- 0.02426 0.02540 0.02765 0.03203 0.03426 Eigenvalues --- 0.03615 0.04078 0.04359 0.04662 0.05146 Eigenvalues --- 0.05204 0.05470 0.06748 0.07201 0.07475 Eigenvalues --- 0.07507 0.07958 0.08524 0.09114 0.09537 Eigenvalues --- 0.10224 0.10311 0.10659 0.11393 0.11804 Eigenvalues --- 0.11870 0.12687 0.14570 0.18672 0.18956 Eigenvalues --- 0.24547 0.25499 0.25799 0.25895 0.28649 Eigenvalues --- 0.29426 0.29888 0.30412 0.31512 0.31905 Eigenvalues --- 0.31918 0.32792 0.33992 0.35267 0.35274 Eigenvalues --- 0.35974 0.36065 0.37541 0.38795 0.39144 Eigenvalues --- 0.41573 0.41596 0.43838 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.56755 -0.55675 0.17442 -0.17432 -0.15563 D82 R21 D29 D1 D71 1 0.15431 0.12289 -0.11838 0.11523 0.11283 RFO step: Lambda0=1.920926959D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013946 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61306 R2 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 4.34823 0.00000 0.00000 0.00015 0.00015 4.34837 R5 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R6 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 4.34847 0.00000 0.00000 -0.00018 -0.00018 4.34829 R12 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.08725 0.00000 0.00000 0.00000 0.00000 2.08726 R18 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R19 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R20 2.68442 0.00000 0.00000 -0.00003 -0.00003 2.68438 R21 2.61425 0.00000 0.00000 0.00000 0.00000 2.61424 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63212 0.00000 0.00000 0.00001 0.00001 2.63213 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63212 0.00000 0.00000 0.00001 0.00001 2.63213 A1 2.10604 0.00000 0.00000 0.00005 0.00005 2.10608 A2 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A3 1.69853 0.00000 0.00000 -0.00006 -0.00006 1.69848 A4 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A5 1.64398 0.00000 0.00000 -0.00008 -0.00008 1.64391 A6 1.73623 0.00000 0.00000 0.00003 0.00003 1.73627 A7 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A8 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A9 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A10 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A11 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A12 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A13 2.10610 0.00000 0.00000 -0.00004 -0.00004 2.10606 A14 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A15 1.69848 0.00000 0.00000 0.00003 0.00003 1.69851 A16 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A17 1.64387 0.00000 0.00000 0.00009 0.00009 1.64396 A18 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73625 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.92273 0.00000 0.00000 0.00002 0.00002 1.92275 A21 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88596 A22 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A23 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A24 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A26 1.88595 0.00000 0.00000 0.00002 0.00002 1.88598 A27 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92273 A28 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A31 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A32 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A33 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91795 A34 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A35 1.91219 0.00000 0.00000 0.00002 0.00002 1.91221 A36 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A37 1.86835 0.00000 0.00000 0.00004 0.00004 1.86839 A38 1.54600 0.00000 0.00000 0.00008 0.00008 1.54607 A39 1.78489 0.00000 0.00000 -0.00007 -0.00007 1.78482 A40 2.22091 0.00000 0.00000 -0.00003 -0.00003 2.22088 A41 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90155 A42 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A43 1.86841 0.00000 0.00000 -0.00004 -0.00004 1.86837 A44 1.54608 0.00000 0.00000 -0.00005 -0.00005 1.54602 A45 1.78481 0.00000 0.00000 0.00003 0.00003 1.78485 A46 2.22087 0.00000 0.00000 0.00003 0.00003 2.22090 A47 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A48 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A49 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A50 1.84721 0.00000 0.00000 0.00000 0.00000 1.84722 D1 0.58102 0.00000 0.00000 -0.00008 -0.00008 0.58094 D2 -2.81013 0.00000 0.00000 -0.00007 -0.00007 -2.81021 D3 -2.98726 0.00000 0.00000 0.00003 0.00003 -2.98723 D4 -0.09522 0.00000 0.00000 0.00003 0.00003 -0.09519 D5 -1.15237 0.00000 0.00000 0.00003 0.00003 -1.15233 D6 1.73967 0.00000 0.00000 0.00004 0.00004 1.73971 D7 -0.55069 0.00000 0.00000 0.00030 0.00030 -0.55038 D8 1.55787 0.00000 0.00000 0.00032 0.00032 1.55819 D9 -2.72564 0.00000 0.00000 0.00031 0.00031 -2.72533 D10 3.00520 0.00000 0.00000 0.00020 0.00020 3.00540 D11 -1.16943 0.00000 0.00000 0.00022 0.00022 -1.16922 D12 0.83024 0.00000 0.00000 0.00021 0.00021 0.83045 D13 1.21329 0.00000 0.00000 0.00020 0.00020 1.21349 D14 -2.96134 0.00000 0.00000 0.00022 0.00022 -2.96113 D15 -0.96167 0.00000 0.00000 0.00021 0.00021 -0.96146 D16 0.99643 0.00000 0.00000 0.00012 0.00012 0.99654 D17 -3.03995 0.00000 0.00000 0.00012 0.00012 -3.03983 D18 -1.00154 0.00000 0.00000 0.00012 0.00012 -1.00142 D19 -1.12713 0.00000 0.00000 0.00009 0.00009 -1.12704 D20 1.11968 0.00000 0.00000 0.00010 0.00010 1.11978 D21 -3.12509 0.00000 0.00000 0.00010 0.00010 -3.12500 D22 3.11058 0.00000 0.00000 0.00011 0.00011 3.11069 D23 -0.92580 0.00000 0.00000 0.00012 0.00012 -0.92569 D24 1.11261 0.00000 0.00000 0.00012 0.00012 1.11273 D25 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D26 2.89302 0.00000 0.00000 -0.00005 -0.00005 2.89297 D27 -2.89295 0.00000 0.00000 -0.00004 -0.00004 -2.89299 D28 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D29 -0.58092 0.00000 0.00000 -0.00007 -0.00007 -0.58098 D30 2.98721 0.00000 0.00000 0.00004 0.00004 2.98725 D31 1.15231 0.00000 0.00000 0.00005 0.00005 1.15236 D32 2.81022 0.00000 0.00000 -0.00005 -0.00005 2.81017 D33 0.09516 0.00000 0.00000 0.00006 0.00006 0.09522 D34 -1.73974 0.00000 0.00000 0.00006 0.00006 -1.73968 D35 0.55028 0.00000 0.00000 0.00029 0.00029 0.55057 D36 2.72522 0.00000 0.00000 0.00030 0.00030 2.72552 D37 -1.55830 0.00000 0.00000 0.00031 0.00031 -1.55799 D38 -3.00546 0.00000 0.00000 0.00018 0.00018 -3.00528 D39 -0.83051 0.00000 0.00000 0.00019 0.00019 -0.83033 D40 1.16915 0.00000 0.00000 0.00020 0.00020 1.16935 D41 -1.21357 0.00000 0.00000 0.00021 0.00021 -1.21336 D42 0.96138 0.00000 0.00000 0.00022 0.00022 0.96160 D43 2.96104 0.00000 0.00000 0.00023 0.00023 2.96127 D44 -0.99659 0.00000 0.00000 0.00011 0.00011 -0.99648 D45 3.03980 0.00000 0.00000 0.00010 0.00010 3.03990 D46 1.00139 0.00000 0.00000 0.00009 0.00009 1.00147 D47 1.12700 0.00000 0.00000 0.00009 0.00009 1.12708 D48 -1.11980 0.00000 0.00000 0.00007 0.00007 -1.11973 D49 3.12497 0.00000 0.00000 0.00006 0.00006 3.12504 D50 -3.11074 0.00000 0.00000 0.00011 0.00011 -3.11062 D51 0.92565 0.00000 0.00000 0.00010 0.00010 0.92575 D52 -1.11276 0.00000 0.00000 0.00009 0.00009 -1.11267 D53 0.00026 0.00000 0.00000 -0.00038 -0.00038 -0.00012 D54 -2.09704 0.00000 0.00000 -0.00041 -0.00041 -2.09745 D55 2.16759 0.00000 0.00000 -0.00040 -0.00040 2.16719 D56 -2.16704 0.00000 0.00000 -0.00040 -0.00040 -2.16744 D57 2.01884 0.00000 0.00000 -0.00043 -0.00043 2.01841 D58 0.00029 0.00000 0.00000 -0.00042 -0.00042 -0.00013 D59 2.09760 0.00000 0.00000 -0.00041 -0.00041 2.09719 D60 0.00030 0.00000 0.00000 -0.00044 -0.00044 -0.00014 D61 -2.01825 0.00000 0.00000 -0.00043 -0.00043 -2.01869 D62 1.78333 0.00000 0.00000 -0.00011 -0.00011 1.78322 D63 -2.37595 0.00000 0.00000 -0.00011 -0.00011 -2.37606 D64 -0.30136 0.00000 0.00000 -0.00010 -0.00010 -0.30146 D65 -1.78331 0.00000 0.00000 0.00007 0.00007 -1.78323 D66 2.37598 0.00000 0.00000 0.00007 0.00007 2.37605 D67 0.30138 0.00000 0.00000 0.00007 0.00007 0.30145 D68 0.00009 0.00000 0.00000 -0.00013 -0.00013 -0.00004 D69 -1.77281 0.00000 0.00000 -0.00004 -0.00004 -1.77285 D70 1.91803 0.00000 0.00000 -0.00011 -0.00011 1.91792 D71 1.77285 0.00000 0.00000 0.00000 0.00000 1.77285 D72 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D73 -2.59240 0.00000 0.00000 0.00001 0.00001 -2.59239 D74 -1.91789 0.00000 0.00000 -0.00007 -0.00007 -1.91796 D75 2.59239 0.00000 0.00000 0.00002 0.00002 2.59241 D76 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D77 -2.16063 0.00000 0.00000 -0.00003 -0.00003 -2.16066 D78 -0.18716 0.00000 0.00000 -0.00002 -0.00002 -0.18717 D79 2.47180 0.00000 0.00000 -0.00008 -0.00008 2.47172 D80 2.16061 0.00000 0.00000 0.00006 0.00006 2.16067 D81 0.18709 0.00000 0.00000 0.00009 0.00009 0.18718 D82 -2.47177 0.00000 0.00000 0.00002 0.00002 -2.47175 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000676 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.023913D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5146 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,17) 2.301 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4114 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0871 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0889 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3011 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5577 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0987 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6671 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0005 -DE/DX = 0.0 ! ! A3 A(2,1,17) 97.3189 -DE/DX = 0.0 ! ! A4 A(6,1,7) 115.9489 -DE/DX = 0.0 ! ! A5 A(6,1,17) 94.1933 -DE/DX = 0.0 ! ! A6 A(7,1,17) 99.4788 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5407 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.1314 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.762 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.5416 -DE/DX = 0.0 ! ! A11 A(2,3,9) 119.7621 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.1306 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6706 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.0009 -DE/DX = 0.0 ! ! A15 A(3,4,16) 97.3155 -DE/DX = 0.0 ! ! A16 A(5,4,10) 115.9482 -DE/DX = 0.0 ! ! A17 A(5,4,16) 94.1869 -DE/DX = 0.0 ! ! A18 A(10,4,16) 99.4808 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8254 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.1641 -DE/DX = 0.0 ! ! A21 A(4,5,14) 108.0591 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.9631 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.1842 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.3232 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.8253 -DE/DX = 0.0 ! ! A26 A(1,6,12) 108.0572 -DE/DX = 0.0 ! ! A27 A(1,6,13) 110.1655 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.1841 -DE/DX = 0.0 ! ! A29 A(5,6,13) 110.9627 -DE/DX = 0.0 ! ! A30 A(12,6,13) 105.3242 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5834 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.8901 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.8906 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.5615 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.5606 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2926 -DE/DX = 0.0 ! ! A37 A(4,16,17) 107.0483 -DE/DX = 0.0 ! ! A38 A(4,16,19) 88.579 -DE/DX = 0.0 ! ! A39 A(4,16,23) 102.2665 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2486 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9514 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4618 -DE/DX = 0.0 ! ! A43 A(1,17,16) 107.0522 -DE/DX = 0.0 ! ! A44 A(1,17,20) 88.5838 -DE/DX = 0.0 ! ! A45 A(1,17,22) 102.2623 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2464 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9513 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4612 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8382 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8375 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.2897 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -161.0088 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -171.1572 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -5.4557 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -66.0257 -DE/DX = 0.0 ! ! D6 D(17,1,2,8) 99.6758 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -31.552 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 89.2592 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -156.1677 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 172.1852 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -67.0036 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 47.5694 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) 69.5163 -DE/DX = 0.0 ! ! D14 D(17,1,6,12) -169.6726 -DE/DX = 0.0 ! ! D15 D(17,1,6,13) -55.0995 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 57.091 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -174.1765 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) -57.384 -DE/DX = 0.0 ! ! D19 D(6,1,17,16) -64.5797 -DE/DX = 0.0 ! ! D20 D(6,1,17,20) 64.1528 -DE/DX = 0.0 ! ! D21 D(6,1,17,22) -179.0547 -DE/DX = 0.0 ! ! D22 D(7,1,17,16) 178.2229 -DE/DX = 0.0 ! ! D23 D(7,1,17,20) -53.0446 -DE/DX = 0.0 ! ! D24 D(7,1,17,22) 63.7479 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0015 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 165.7577 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -165.7541 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 0.0021 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -33.2841 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 171.1543 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) 66.0225 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) 161.0137 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 5.4521 -DE/DX = 0.0 ! ! D34 D(9,3,4,16) -99.6797 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 31.5286 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 156.1438 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -89.284 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -172.2001 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -47.5849 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 66.9873 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) -69.5324 -DE/DX = 0.0 ! ! D42 D(16,4,5,11) 55.0828 -DE/DX = 0.0 ! ! D43 D(16,4,5,14) 169.6551 -DE/DX = 0.0 ! ! D44 D(3,4,16,17) -57.1002 -DE/DX = 0.0 ! ! D45 D(3,4,16,19) 174.1676 -DE/DX = 0.0 ! ! D46 D(3,4,16,23) 57.3752 -DE/DX = 0.0 ! ! D47 D(5,4,16,17) 64.5723 -DE/DX = 0.0 ! ! D48 D(5,4,16,19) -64.1599 -DE/DX = 0.0 ! ! D49 D(5,4,16,23) 179.0477 -DE/DX = 0.0 ! ! D50 D(10,4,16,17) -178.232 -DE/DX = 0.0 ! ! D51 D(10,4,16,19) 53.0357 -DE/DX = 0.0 ! ! D52 D(10,4,16,23) -63.7566 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0149 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -120.1513 -DE/DX = 0.0 ! ! D55 D(4,5,6,13) 124.1939 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -124.1625 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 115.6713 -DE/DX = 0.0 ! ! D58 D(11,5,6,13) 0.0165 -DE/DX = 0.0 ! ! D59 D(14,5,6,1) 120.1836 -DE/DX = 0.0 ! ! D60 D(14,5,6,12) 0.0174 -DE/DX = 0.0 ! ! D61 D(14,5,6,13) -115.6374 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.1775 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -136.1319 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -17.2665 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.1759 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 136.1338 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 17.2678 -DE/DX = 0.0 ! ! D68 D(4,16,17,1) 0.0054 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -101.5746 -DE/DX = 0.0 ! ! D70 D(4,16,17,22) 109.895 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) 101.5767 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0033 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -148.5337 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) -109.8872 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 148.5328 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0024 -DE/DX = 0.0 ! ! D77 D(4,16,23,15) -123.7948 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -10.7232 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 141.6238 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) 123.7936 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 10.7196 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -141.6219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749027 -1.665898 0.046046 2 6 0 -1.071593 -1.004273 1.216630 3 6 0 -1.071367 0.407163 1.215535 4 6 0 -0.748625 1.066884 0.043931 5 6 0 0.259019 0.478428 -0.921717 6 6 0 0.258933 -1.079234 -0.920362 7 1 0 -0.886589 -2.744864 -0.005645 8 1 0 -1.538504 -1.543185 2.037182 9 1 0 -1.538076 0.947499 2.035266 10 1 0 -0.885889 2.145806 -0.009438 11 1 0 0.087687 0.870500 -1.933268 12 1 0 1.256156 -1.440085 -0.633083 13 1 0 0.087849 -1.473040 -1.931279 14 1 0 1.256367 0.839671 -0.635368 15 6 0 -4.435374 -0.299394 -0.139415 16 6 0 -2.573180 0.391430 -1.184839 17 6 0 -2.573254 -0.991970 -1.183807 18 1 0 -5.324276 -0.299818 -0.795032 19 1 0 -2.245129 1.045363 -1.981195 20 1 0 -2.245309 -1.647094 -1.979231 21 1 0 -4.733637 -0.298602 0.912694 22 8 0 -3.637217 -1.443684 -0.406642 23 8 0 -3.637062 0.844418 -0.408304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382774 0.000000 3 C 2.401914 1.411436 0.000000 4 C 2.732783 2.401920 1.382769 0.000000 5 C 2.559465 2.922577 2.518501 1.514629 0.000000 6 C 1.514630 2.518462 2.922521 2.559465 1.557663 7 H 1.088927 2.134910 3.385365 3.814566 3.541358 8 H 2.145449 1.087077 2.167298 3.377783 4.009125 9 H 3.377786 2.167299 1.087078 2.145436 3.491894 10 H 3.814564 3.385369 2.134910 1.088927 2.218832 11 H 3.324318 3.844549 3.387189 2.155760 1.098322 12 H 2.129077 3.004960 3.499582 3.280608 2.181349 13 H 2.155776 3.387237 3.844656 3.324509 2.203802 14 H 3.280824 3.499917 3.005204 2.129100 1.098724 15 C 3.935845 3.694690 3.694815 3.936045 4.822274 16 C 3.012509 3.157499 2.831516 2.301111 2.845725 17 C 2.300982 2.831472 3.157543 3.012555 3.201957 18 H 4.848349 4.756927 4.757041 4.848538 5.638696 19 H 3.701212 3.975460 3.464694 2.518159 2.777529 20 H 2.518126 3.464730 3.975505 3.701205 3.450773 21 H 4.300894 3.741780 3.741930 4.301118 5.375448 22 O 2.931884 3.067658 3.555373 3.853561 4.374982 23 O 3.853423 3.555236 3.067709 2.932077 3.946769 6 7 8 9 10 6 C 0.000000 7 H 2.218840 0.000000 8 H 3.491861 2.458082 0.000000 9 H 4.009068 4.268876 2.490686 0.000000 10 H 3.541368 4.890671 4.268866 2.458068 0.000000 11 H 2.203808 4.211389 4.922890 4.289323 2.505070 12 H 1.098724 2.586016 3.866660 4.541847 4.223257 13 H 1.098320 2.505021 4.289361 4.923019 4.211613 14 H 2.181351 4.223470 4.542227 3.866888 2.585931 15 C 4.822297 4.311855 3.830985 3.831229 4.312162 16 C 3.202135 3.751190 3.898039 3.427787 2.703027 17 C 2.845752 2.702877 3.427727 3.898148 3.751264 18 H 5.638743 5.127811 4.888708 4.888936 5.128110 19 H 3.451031 4.484892 4.831900 4.079395 2.635590 20 H 2.777570 2.635575 4.079453 4.832005 4.484885 21 H 5.375429 4.650518 3.608647 3.608953 4.650873 22 O 3.946736 3.069173 3.222851 4.010868 4.540046 23 O 4.375091 4.539844 4.010611 3.222949 3.069472 11 12 13 14 15 11 H 0.000000 12 H 2.897344 0.000000 13 H 2.343541 1.746808 0.000000 14 H 1.746799 2.279757 2.897145 0.000000 15 C 5.004462 5.825666 5.004774 5.825749 0.000000 16 C 2.805328 4.280501 3.333840 3.894645 2.244530 17 C 3.333330 3.894673 2.805639 4.280383 2.244528 18 H 5.652837 6.680458 5.653194 6.680478 1.104527 19 H 2.339851 4.500428 3.433312 3.756865 3.161914 20 H 3.432675 3.757022 2.340132 4.500188 3.161898 21 H 5.719393 6.290471 5.719633 6.290652 1.093570 22 O 4.643376 4.898611 4.025108 5.404922 1.420515 23 O 4.024916 5.404910 4.643815 4.898696 1.420532 16 17 18 19 20 16 C 0.000000 17 C 1.383400 0.000000 18 H 2.863268 2.863275 0.000000 19 H 1.081402 2.212288 3.563375 0.000000 20 H 2.212270 1.081404 3.563357 2.692458 0.000000 21 H 3.089233 3.089228 1.806982 4.046419 4.046410 22 O 2.259515 1.392857 2.074956 3.257681 2.109934 23 O 1.392857 2.259516 2.074976 2.109939 3.257671 21 22 23 21 H 0.000000 22 O 2.062521 0.000000 23 O 2.062524 2.288102 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102745 1.366380 0.287002 2 6 0 -0.813597 0.705646 1.466785 3 6 0 -0.813715 -0.705790 1.466733 4 6 0 -1.102940 -1.366404 0.286907 5 6 0 -2.082719 -0.778739 -0.707470 6 6 0 -2.082756 0.778924 -0.707270 7 1 0 -0.963827 2.445317 0.238446 8 1 0 -0.370262 1.245202 2.299895 9 1 0 -0.370501 -1.245484 2.299818 10 1 0 -0.964154 -2.445354 0.238269 11 1 0 -1.882640 -1.171548 -1.713443 12 1 0 -3.087772 1.139912 -0.448763 13 1 0 -1.882985 1.171993 -1.713200 14 1 0 -3.087794 -1.139844 -0.449360 15 6 0 2.587460 0.000016 0.207567 16 6 0 0.755817 -0.691723 -0.889928 17 6 0 0.755787 0.691677 -0.889923 18 1 0 3.494665 0.000021 -0.422481 19 1 0 0.450604 -1.346271 -1.694815 20 1 0 0.450582 1.346187 -1.694846 21 1 0 2.855653 0.000025 1.267740 22 8 0 1.797172 1.144047 -0.083122 23 8 0 1.797188 -1.144056 -0.083088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534118 0.9990611 0.9274382 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56386 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18124 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80345 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996762 0.567551 -0.040454 -0.023077 -0.035088 0.371233 2 C 0.567551 4.863769 0.513836 -0.040452 -0.030120 -0.024796 3 C -0.040454 0.513836 4.863716 0.567574 -0.024796 -0.030115 4 C -0.023077 -0.040452 0.567574 4.996727 0.371245 -0.035093 5 C -0.035088 -0.030120 -0.024796 0.371245 5.075084 0.329147 6 C 0.371233 -0.024796 -0.030115 -0.035093 0.329147 5.075084 7 H 0.361728 -0.038391 0.007059 0.000197 0.005215 -0.053190 8 H -0.049076 0.366955 -0.050070 0.005863 -0.000116 0.005622 9 H 0.005863 -0.050071 0.366953 -0.049076 0.005622 -0.000116 10 H 0.000197 0.007059 -0.038390 0.361727 -0.053192 0.005215 11 H 0.001628 0.000899 0.003489 -0.037712 0.356907 -0.028743 12 H -0.034291 -0.005808 0.001828 0.002204 -0.035155 0.368642 13 H -0.037705 0.003490 0.000899 0.001630 -0.028745 0.356913 14 H 0.002207 0.001826 -0.005804 -0.034288 0.368641 -0.035154 15 C 0.001062 0.002094 0.002093 0.001061 0.000003 0.000003 16 C -0.005098 -0.027141 -0.014272 0.108672 -0.016326 -0.008677 17 C 0.108683 -0.014281 -0.027134 -0.005098 -0.008676 -0.016335 18 H -0.000104 0.000173 0.000173 -0.000104 0.000003 0.000003 19 H 0.001566 0.001155 -0.000242 -0.025383 -0.002068 0.000178 20 H -0.025387 -0.000241 0.001155 0.001566 0.000177 -0.002064 21 H 0.000223 -0.000027 -0.000027 0.000223 -0.000003 -0.000003 22 O -0.020448 0.001624 0.002493 -0.000063 0.000172 0.000367 23 O -0.000064 0.002496 0.001625 -0.020440 0.000367 0.000172 7 8 9 10 11 12 1 C 0.361728 -0.049076 0.005863 0.000197 0.001628 -0.034291 2 C -0.038391 0.366955 -0.050071 0.007059 0.000899 -0.005808 3 C 0.007059 -0.050070 0.366953 -0.038390 0.003489 0.001828 4 C 0.000197 0.005863 -0.049076 0.361727 -0.037712 0.002204 5 C 0.005215 -0.000116 0.005622 -0.053192 0.356907 -0.035155 6 C -0.053190 0.005622 -0.000116 0.005215 -0.028743 0.368642 7 H 0.610155 -0.007911 -0.000146 -0.000003 -0.000165 -0.000541 8 H -0.007911 0.612034 -0.007056 -0.000146 0.000016 -0.000064 9 H -0.000146 -0.007056 0.612037 -0.007911 -0.000185 -0.000002 10 H -0.000003 -0.000146 -0.007911 0.610158 -0.001210 -0.000109 11 H -0.000165 0.000016 -0.000185 -0.001210 0.625257 0.004712 12 H -0.000541 -0.000064 -0.000002 -0.000109 0.004712 0.601472 13 H -0.001213 -0.000185 0.000016 -0.000165 -0.011487 -0.043448 14 H -0.000109 -0.000002 -0.000064 -0.000543 -0.043452 -0.010679 15 C -0.000074 0.000109 0.000109 -0.000074 -0.000011 0.000000 16 C 0.000945 0.000247 0.000047 -0.008924 -0.005291 0.000388 17 C -0.008927 0.000046 0.000247 0.000944 0.000464 0.002106 18 H 0.000000 0.000002 0.000002 0.000000 0.000001 0.000000 19 H -0.000045 0.000012 -0.000105 0.000007 0.007915 0.000014 20 H 0.000007 -0.000105 0.000012 -0.000045 -0.000511 -0.000275 21 H 0.000003 0.000088 0.000088 0.000003 -0.000001 0.000000 22 O 0.000695 0.000455 -0.000013 -0.000014 -0.000004 -0.000024 23 O -0.000014 -0.000013 0.000454 0.000694 0.000142 -0.000001 13 14 15 16 17 18 1 C -0.037705 0.002207 0.001062 -0.005098 0.108683 -0.000104 2 C 0.003490 0.001826 0.002094 -0.027141 -0.014281 0.000173 3 C 0.000899 -0.005804 0.002093 -0.014272 -0.027134 0.000173 4 C 0.001630 -0.034288 0.001061 0.108672 -0.005098 -0.000104 5 C -0.028745 0.368641 0.000003 -0.016326 -0.008676 0.000003 6 C 0.356913 -0.035154 0.000003 -0.008677 -0.016335 0.000003 7 H -0.001213 -0.000109 -0.000074 0.000945 -0.008927 0.000000 8 H -0.000185 -0.000002 0.000109 0.000247 0.000046 0.000002 9 H 0.000016 -0.000064 0.000109 0.000047 0.000247 0.000002 10 H -0.000165 -0.000543 -0.000074 -0.008924 0.000944 0.000000 11 H -0.011487 -0.043452 -0.000011 -0.005291 0.000464 0.000001 12 H -0.043448 -0.010679 0.000000 0.000388 0.002106 0.000000 13 H 0.625238 0.004710 -0.000011 0.000464 -0.005286 0.000001 14 H 0.004710 0.601476 0.000000 0.002106 0.000388 0.000000 15 C -0.000011 0.000000 4.653399 -0.062513 -0.062515 0.344925 16 C 0.000464 0.002106 -0.062513 4.925811 0.511388 0.005053 17 C -0.005286 0.000388 -0.062515 0.511388 4.925822 0.005054 18 H 0.000001 0.000000 0.344925 0.005053 0.005054 0.685950 19 H -0.000510 -0.000275 0.005511 0.363411 -0.045551 0.000721 20 H 0.007910 0.000014 0.005511 -0.045550 0.363412 0.000721 21 H -0.000001 0.000000 0.370048 0.005086 0.005085 -0.067648 22 O 0.000142 -0.000001 0.265673 -0.040897 0.232652 -0.050472 23 O -0.000004 -0.000024 0.265667 0.232653 -0.040896 -0.050468 19 20 21 22 23 1 C 0.001566 -0.025387 0.000223 -0.020448 -0.000064 2 C 0.001155 -0.000241 -0.000027 0.001624 0.002496 3 C -0.000242 0.001155 -0.000027 0.002493 0.001625 4 C -0.025383 0.001566 0.000223 -0.000063 -0.020440 5 C -0.002068 0.000177 -0.000003 0.000172 0.000367 6 C 0.000178 -0.002064 -0.000003 0.000367 0.000172 7 H -0.000045 0.000007 0.000003 0.000695 -0.000014 8 H 0.000012 -0.000105 0.000088 0.000455 -0.000013 9 H -0.000105 0.000012 0.000088 -0.000013 0.000454 10 H 0.000007 -0.000045 0.000003 -0.000014 0.000694 11 H 0.007915 -0.000511 -0.000001 -0.000004 0.000142 12 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 13 H -0.000510 0.007910 -0.000001 0.000142 -0.000004 14 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 15 C 0.005511 0.005511 0.370048 0.265673 0.265667 16 C 0.363411 -0.045550 0.005086 -0.040897 0.232653 17 C -0.045551 0.363412 0.005085 0.232652 -0.040896 18 H 0.000721 0.000721 -0.067648 -0.050472 -0.050468 19 H 0.566944 -0.000242 -0.000316 0.002095 -0.034865 20 H -0.000242 0.566952 -0.000316 -0.034867 0.002095 21 H -0.000316 -0.000316 0.603080 -0.034083 -0.034082 22 O 0.002095 -0.034867 -0.034083 8.198868 -0.046014 23 O -0.034865 0.002095 -0.034082 -0.046014 8.198861 Mulliken charges: 1 1 C -0.147911 2 C -0.101600 3 C -0.101591 4 C -0.147904 5 C -0.278297 6 C -0.278292 7 H 0.124726 8 H 0.123297 9 H 0.123297 10 H 0.124722 11 H 0.127343 12 H 0.149029 13 H 0.127347 14 H 0.149025 15 C 0.207927 16 C 0.078418 17 C 0.078406 18 H 0.126017 19 H 0.160071 20 H 0.160069 21 H 0.152578 22 O -0.478336 23 O -0.478340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023186 2 C 0.021697 3 C 0.021707 4 C -0.023182 5 C -0.001930 6 C -0.001916 15 C 0.486522 16 C 0.238489 17 C 0.238475 22 O -0.478336 23 O -0.478340 Electronic spatial extent (au): = 1485.1594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5577 YY= -66.3031 ZZ= -62.1437 XY= 0.0002 XZ= 2.8244 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3016 ZZ= 1.8578 XY= 0.0002 XZ= 2.8244 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7694 YYY= -0.0006 ZZZ= -0.9038 XYY= -4.0791 XXY= 0.0003 XXZ= 0.4501 XZZ= 11.0205 YZZ= -0.0003 YYZ= -2.8065 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8877 YYYY= -453.5198 ZZZZ= -374.8233 XXXY= 0.0010 XXXZ= 18.8582 YYYX= 0.0016 YYYZ= -0.0002 ZZZX= 10.3953 ZZZY= -0.0023 XXYY= -281.2199 XXZZ= -255.2261 YYZZ= -134.5011 XXYZ= 0.0014 YYXZ= 1.1866 ZZXY= 0.0000 N-N= 6.491462724995D+02 E-N=-2.463400275433D+03 KE= 4.958692805114D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C9H12O2|LY2112|12-D ec-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7490274579 ,-1.6658983147,0.0460462714|C,-1.0715926365,-1.0042725073,1.2166302863 |C,-1.0713668893,0.4071629743,1.2155350136|C,-0.7486249366,1.066884312 5,0.0439313138|C,0.259018786,0.4784283119,-0.9217165431|C,0.2589333986 ,-1.0792342674,-0.9203615965|H,-0.8865888446,-2.7448637642,-0.00564515 4|H,-1.5385037264,-1.5431853632,2.0371815852|H,-1.5380759677,0.9474994 738,2.0352655276|H,-0.8858889827,2.1458061633,-0.0094378987|H,0.087686 526,0.8705002079,-1.9332679031|H,1.256155602,-1.4400846342,-0.63308272 46|H,0.0878486832,-1.4730398622,-1.9312786672|H,1.2563666128,0.8396707 176,-0.6353684554|C,-4.4353738803,-0.2993943344,-0.1394152877|C,-2.573 179661,0.3914299694,-1.1848385996|C,-2.573253671,-0.9919695097,-1.1838 068279|H,-5.3242759074,-0.2998183038,-0.7950322125|H,-2.2451291141,1.0 453634783,-1.9811953854|H,-2.2453085597,-1.6470936305,-1.9792305684|H, -4.7336367182,-0.2986018748,0.9126938037|O,-3.637217222,-1.4436836408, -0.4066417189|O,-3.6370618134,0.844418228,-0.4083041887||Version=EM64W -G09RevD.01|State=1-A|HF=-500.4905865|RMSD=5.180e-009|RMSF=1.413e-006| Dipole=0.0623542,-0.000319,-0.4248631|Quadrupole=0.4503115,-1.7111651, 1.2608536,-0.0015877,-2.1263598,0.0023392|PG=C01 [X(C9H12O2)]||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 43 minutes 18.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 19:39:46 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7490274579,-1.6658983147,0.0460462714 C,0,-1.0715926365,-1.0042725073,1.2166302863 C,0,-1.0713668893,0.4071629743,1.2155350136 C,0,-0.7486249366,1.0668843125,0.0439313138 C,0,0.259018786,0.4784283119,-0.9217165431 C,0,0.2589333986,-1.0792342674,-0.9203615965 H,0,-0.8865888446,-2.7448637642,-0.005645154 H,0,-1.5385037264,-1.5431853632,2.0371815852 H,0,-1.5380759677,0.9474994738,2.0352655276 H,0,-0.8858889827,2.1458061633,-0.0094378987 H,0,0.087686526,0.8705002079,-1.9332679031 H,0,1.256155602,-1.4400846342,-0.6330827246 H,0,0.0878486832,-1.4730398622,-1.9312786672 H,0,1.2563666128,0.8396707176,-0.6353684554 C,0,-4.4353738803,-0.2993943344,-0.1394152877 C,0,-2.573179661,0.3914299694,-1.1848385996 C,0,-2.573253671,-0.9919695097,-1.1838068279 H,0,-5.3242759074,-0.2998183038,-0.7950322125 H,0,-2.2451291141,1.0453634783,-1.9811953854 H,0,-2.2453085597,-1.6470936305,-1.9792305684 H,0,-4.7336367182,-0.2986018748,0.9126938037 O,0,-3.637217222,-1.4436836408,-0.4066417189 O,0,-3.6370618134,0.844418228,-0.4083041887 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5146 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4114 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0871 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5146 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.3011 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5577 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1045 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0936 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6671 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0005 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 97.3189 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 115.9489 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 94.1933 calculate D2E/DX2 analytically ! ! A6 A(7,1,17) 99.4788 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5407 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.1314 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 119.762 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.5416 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 119.7621 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.1306 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.6706 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 119.0009 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 97.3155 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 115.9482 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 94.1869 calculate D2E/DX2 analytically ! ! A18 A(10,4,16) 99.4808 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8254 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.1641 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 108.0591 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.9631 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 109.1842 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.3232 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.8253 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 108.0572 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 110.1655 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.1841 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 110.9627 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 105.3242 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5834 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.8901 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.8906 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.5615 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.5606 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2926 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 107.0483 calculate D2E/DX2 analytically ! ! A38 A(4,16,19) 88.579 calculate D2E/DX2 analytically ! ! A39 A(4,16,23) 102.2665 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2486 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9514 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.4618 calculate D2E/DX2 analytically ! ! A43 A(1,17,16) 107.0522 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 88.5838 calculate D2E/DX2 analytically ! ! A45 A(1,17,22) 102.2623 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2464 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9513 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.4612 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8382 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8375 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.2897 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -161.0088 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -171.1572 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -5.4557 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -66.0257 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,8) 99.6758 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -31.552 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 89.2592 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -156.1677 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 172.1852 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -67.0036 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,13) 47.5694 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) 69.5163 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,12) -169.6726 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,13) -55.0995 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 57.091 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) -174.1765 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) -57.384 calculate D2E/DX2 analytically ! ! D19 D(6,1,17,16) -64.5797 calculate D2E/DX2 analytically ! ! D20 D(6,1,17,20) 64.1528 calculate D2E/DX2 analytically ! ! D21 D(6,1,17,22) -179.0547 calculate D2E/DX2 analytically ! ! D22 D(7,1,17,16) 178.2229 calculate D2E/DX2 analytically ! ! D23 D(7,1,17,20) -53.0446 calculate D2E/DX2 analytically ! ! D24 D(7,1,17,22) 63.7479 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0015 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 165.7577 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -165.7541 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) 0.0021 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -33.2841 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 171.1543 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) 66.0225 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) 161.0137 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 5.4521 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,16) -99.6797 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 31.5286 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 156.1438 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -89.284 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -172.2001 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -47.5849 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 66.9873 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) -69.5324 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,11) 55.0828 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,14) 169.6551 calculate D2E/DX2 analytically ! ! D44 D(3,4,16,17) -57.1002 calculate D2E/DX2 analytically ! ! D45 D(3,4,16,19) 174.1676 calculate D2E/DX2 analytically ! ! D46 D(3,4,16,23) 57.3752 calculate D2E/DX2 analytically ! ! D47 D(5,4,16,17) 64.5723 calculate D2E/DX2 analytically ! ! D48 D(5,4,16,19) -64.1599 calculate D2E/DX2 analytically ! ! D49 D(5,4,16,23) 179.0477 calculate D2E/DX2 analytically ! ! D50 D(10,4,16,17) -178.232 calculate D2E/DX2 analytically ! ! D51 D(10,4,16,19) 53.0357 calculate D2E/DX2 analytically ! ! D52 D(10,4,16,23) -63.7566 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0149 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -120.1513 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,13) 124.1939 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -124.1625 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 115.6713 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,13) 0.0165 calculate D2E/DX2 analytically ! ! D59 D(14,5,6,1) 120.1836 calculate D2E/DX2 analytically ! ! D60 D(14,5,6,12) 0.0174 calculate D2E/DX2 analytically ! ! D61 D(14,5,6,13) -115.6374 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 102.1775 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -136.1319 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -17.2665 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -102.1759 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 136.1338 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 17.2678 calculate D2E/DX2 analytically ! ! D68 D(4,16,17,1) 0.0054 calculate D2E/DX2 analytically ! ! D69 D(4,16,17,20) -101.5746 calculate D2E/DX2 analytically ! ! D70 D(4,16,17,22) 109.895 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,1) 101.5767 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0033 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -148.5337 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,1) -109.8872 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 148.5328 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0024 calculate D2E/DX2 analytically ! ! D77 D(4,16,23,15) -123.7948 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -10.7232 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 141.6238 calculate D2E/DX2 analytically ! ! D80 D(1,17,22,15) 123.7936 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 10.7196 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -141.6219 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 -0.749027 -1.665898 0.046046 2 6 0 -1.071593 -1.004273 1.216630 3 6 0 -1.071367 0.407163 1.215535 4 6 0 -0.748625 1.066884 0.043931 5 6 0 0.259019 0.478428 -0.921717 6 6 0 0.258933 -1.079234 -0.920362 7 1 0 -0.886589 -2.744864 -0.005645 8 1 0 -1.538504 -1.543185 2.037182 9 1 0 -1.538076 0.947499 2.035266 10 1 0 -0.885889 2.145806 -0.009438 11 1 0 0.087687 0.870500 -1.933268 12 1 0 1.256156 -1.440085 -0.633083 13 1 0 0.087849 -1.473040 -1.931279 14 1 0 1.256367 0.839671 -0.635368 15 6 0 -4.435374 -0.299394 -0.139415 16 6 0 -2.573180 0.391430 -1.184839 17 6 0 -2.573254 -0.991970 -1.183807 18 1 0 -5.324276 -0.299818 -0.795032 19 1 0 -2.245129 1.045363 -1.981195 20 1 0 -2.245309 -1.647094 -1.979231 21 1 0 -4.733637 -0.298602 0.912694 22 8 0 -3.637217 -1.443684 -0.406642 23 8 0 -3.637062 0.844418 -0.408304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382774 0.000000 3 C 2.401914 1.411436 0.000000 4 C 2.732783 2.401920 1.382769 0.000000 5 C 2.559465 2.922577 2.518501 1.514629 0.000000 6 C 1.514630 2.518462 2.922521 2.559465 1.557663 7 H 1.088927 2.134910 3.385365 3.814566 3.541358 8 H 2.145449 1.087077 2.167298 3.377783 4.009125 9 H 3.377786 2.167299 1.087078 2.145436 3.491894 10 H 3.814564 3.385369 2.134910 1.088927 2.218832 11 H 3.324318 3.844549 3.387189 2.155760 1.098322 12 H 2.129077 3.004960 3.499582 3.280608 2.181349 13 H 2.155776 3.387237 3.844656 3.324509 2.203802 14 H 3.280824 3.499917 3.005204 2.129100 1.098724 15 C 3.935845 3.694690 3.694815 3.936045 4.822274 16 C 3.012509 3.157499 2.831516 2.301111 2.845725 17 C 2.300982 2.831472 3.157543 3.012555 3.201957 18 H 4.848349 4.756927 4.757041 4.848538 5.638696 19 H 3.701212 3.975460 3.464694 2.518159 2.777529 20 H 2.518126 3.464730 3.975505 3.701205 3.450773 21 H 4.300894 3.741780 3.741930 4.301118 5.375448 22 O 2.931884 3.067658 3.555373 3.853561 4.374982 23 O 3.853423 3.555236 3.067709 2.932077 3.946769 6 7 8 9 10 6 C 0.000000 7 H 2.218840 0.000000 8 H 3.491861 2.458082 0.000000 9 H 4.009068 4.268876 2.490686 0.000000 10 H 3.541368 4.890671 4.268866 2.458068 0.000000 11 H 2.203808 4.211389 4.922890 4.289323 2.505070 12 H 1.098724 2.586016 3.866660 4.541847 4.223257 13 H 1.098320 2.505021 4.289361 4.923019 4.211613 14 H 2.181351 4.223470 4.542227 3.866888 2.585931 15 C 4.822297 4.311855 3.830985 3.831229 4.312162 16 C 3.202135 3.751190 3.898039 3.427787 2.703027 17 C 2.845752 2.702877 3.427727 3.898148 3.751264 18 H 5.638743 5.127811 4.888708 4.888936 5.128110 19 H 3.451031 4.484892 4.831900 4.079395 2.635590 20 H 2.777570 2.635575 4.079453 4.832005 4.484885 21 H 5.375429 4.650518 3.608647 3.608953 4.650873 22 O 3.946736 3.069173 3.222851 4.010868 4.540046 23 O 4.375091 4.539844 4.010611 3.222949 3.069472 11 12 13 14 15 11 H 0.000000 12 H 2.897344 0.000000 13 H 2.343541 1.746808 0.000000 14 H 1.746799 2.279757 2.897145 0.000000 15 C 5.004462 5.825666 5.004774 5.825749 0.000000 16 C 2.805328 4.280501 3.333840 3.894645 2.244530 17 C 3.333330 3.894673 2.805639 4.280383 2.244528 18 H 5.652837 6.680458 5.653194 6.680478 1.104527 19 H 2.339851 4.500428 3.433312 3.756865 3.161914 20 H 3.432675 3.757022 2.340132 4.500188 3.161898 21 H 5.719393 6.290471 5.719633 6.290652 1.093570 22 O 4.643376 4.898611 4.025108 5.404922 1.420515 23 O 4.024916 5.404910 4.643815 4.898696 1.420532 16 17 18 19 20 16 C 0.000000 17 C 1.383400 0.000000 18 H 2.863268 2.863275 0.000000 19 H 1.081402 2.212288 3.563375 0.000000 20 H 2.212270 1.081404 3.563357 2.692458 0.000000 21 H 3.089233 3.089228 1.806982 4.046419 4.046410 22 O 2.259515 1.392857 2.074956 3.257681 2.109934 23 O 1.392857 2.259516 2.074976 2.109939 3.257671 21 22 23 21 H 0.000000 22 O 2.062521 0.000000 23 O 2.062524 2.288102 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102745 1.366380 0.287002 2 6 0 -0.813597 0.705646 1.466785 3 6 0 -0.813715 -0.705790 1.466733 4 6 0 -1.102940 -1.366404 0.286907 5 6 0 -2.082719 -0.778739 -0.707470 6 6 0 -2.082756 0.778924 -0.707270 7 1 0 -0.963827 2.445317 0.238446 8 1 0 -0.370262 1.245202 2.299895 9 1 0 -0.370501 -1.245484 2.299818 10 1 0 -0.964154 -2.445354 0.238269 11 1 0 -1.882640 -1.171548 -1.713443 12 1 0 -3.087772 1.139912 -0.448763 13 1 0 -1.882985 1.171993 -1.713200 14 1 0 -3.087794 -1.139844 -0.449360 15 6 0 2.587460 0.000016 0.207567 16 6 0 0.755817 -0.691723 -0.889928 17 6 0 0.755787 0.691677 -0.889923 18 1 0 3.494665 0.000021 -0.422481 19 1 0 0.450604 -1.346271 -1.694815 20 1 0 0.450582 1.346187 -1.694846 21 1 0 2.855653 0.000025 1.267740 22 8 0 1.797172 1.144047 -0.083122 23 8 0 1.797188 -1.144056 -0.083088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534118 0.9990611 0.9274382 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1462724995 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\endo ts b3lyp631G D.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=164757679. 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) = -500.490586540 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.72D-13 9.40D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.34D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56386 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18124 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80345 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996761 0.567551 -0.040454 -0.023077 -0.035088 0.371233 2 C 0.567551 4.863769 0.513836 -0.040452 -0.030120 -0.024796 3 C -0.040454 0.513836 4.863717 0.567574 -0.024796 -0.030115 4 C -0.023077 -0.040452 0.567574 4.996728 0.371245 -0.035093 5 C -0.035088 -0.030120 -0.024796 0.371245 5.075084 0.329147 6 C 0.371233 -0.024796 -0.030115 -0.035093 0.329147 5.075083 7 H 0.361728 -0.038391 0.007059 0.000197 0.005215 -0.053190 8 H -0.049076 0.366955 -0.050070 0.005863 -0.000116 0.005622 9 H 0.005863 -0.050071 0.366953 -0.049076 0.005622 -0.000116 10 H 0.000197 0.007059 -0.038390 0.361727 -0.053192 0.005215 11 H 0.001628 0.000899 0.003489 -0.037712 0.356907 -0.028743 12 H -0.034291 -0.005808 0.001828 0.002204 -0.035155 0.368642 13 H -0.037705 0.003490 0.000899 0.001630 -0.028745 0.356913 14 H 0.002207 0.001826 -0.005804 -0.034288 0.368641 -0.035154 15 C 0.001062 0.002094 0.002093 0.001061 0.000003 0.000003 16 C -0.005098 -0.027141 -0.014272 0.108672 -0.016326 -0.008677 17 C 0.108683 -0.014281 -0.027134 -0.005098 -0.008676 -0.016335 18 H -0.000104 0.000173 0.000173 -0.000104 0.000003 0.000003 19 H 0.001566 0.001155 -0.000242 -0.025383 -0.002068 0.000178 20 H -0.025387 -0.000241 0.001155 0.001566 0.000177 -0.002064 21 H 0.000223 -0.000027 -0.000027 0.000223 -0.000003 -0.000003 22 O -0.020448 0.001624 0.002493 -0.000063 0.000172 0.000367 23 O -0.000064 0.002496 0.001625 -0.020440 0.000367 0.000172 7 8 9 10 11 12 1 C 0.361728 -0.049076 0.005863 0.000197 0.001628 -0.034291 2 C -0.038391 0.366955 -0.050071 0.007059 0.000899 -0.005808 3 C 0.007059 -0.050070 0.366953 -0.038390 0.003489 0.001828 4 C 0.000197 0.005863 -0.049076 0.361727 -0.037712 0.002204 5 C 0.005215 -0.000116 0.005622 -0.053192 0.356907 -0.035155 6 C -0.053190 0.005622 -0.000116 0.005215 -0.028743 0.368642 7 H 0.610155 -0.007911 -0.000146 -0.000003 -0.000165 -0.000541 8 H -0.007911 0.612034 -0.007056 -0.000146 0.000016 -0.000064 9 H -0.000146 -0.007056 0.612037 -0.007911 -0.000185 -0.000002 10 H -0.000003 -0.000146 -0.007911 0.610157 -0.001210 -0.000109 11 H -0.000165 0.000016 -0.000185 -0.001210 0.625257 0.004712 12 H -0.000541 -0.000064 -0.000002 -0.000109 0.004712 0.601472 13 H -0.001213 -0.000185 0.000016 -0.000165 -0.011487 -0.043448 14 H -0.000109 -0.000002 -0.000064 -0.000543 -0.043452 -0.010679 15 C -0.000074 0.000109 0.000109 -0.000074 -0.000011 0.000000 16 C 0.000945 0.000247 0.000047 -0.008924 -0.005291 0.000388 17 C -0.008927 0.000046 0.000247 0.000944 0.000464 0.002106 18 H 0.000000 0.000002 0.000002 0.000000 0.000001 0.000000 19 H -0.000045 0.000012 -0.000105 0.000007 0.007915 0.000014 20 H 0.000007 -0.000105 0.000012 -0.000045 -0.000511 -0.000275 21 H 0.000003 0.000088 0.000088 0.000003 -0.000001 0.000000 22 O 0.000695 0.000455 -0.000013 -0.000014 -0.000004 -0.000024 23 O -0.000014 -0.000013 0.000454 0.000694 0.000142 -0.000001 13 14 15 16 17 18 1 C -0.037705 0.002207 0.001062 -0.005098 0.108683 -0.000104 2 C 0.003490 0.001826 0.002094 -0.027141 -0.014281 0.000173 3 C 0.000899 -0.005804 0.002093 -0.014272 -0.027134 0.000173 4 C 0.001630 -0.034288 0.001061 0.108672 -0.005098 -0.000104 5 C -0.028745 0.368641 0.000003 -0.016326 -0.008676 0.000003 6 C 0.356913 -0.035154 0.000003 -0.008677 -0.016335 0.000003 7 H -0.001213 -0.000109 -0.000074 0.000945 -0.008927 0.000000 8 H -0.000185 -0.000002 0.000109 0.000247 0.000046 0.000002 9 H 0.000016 -0.000064 0.000109 0.000047 0.000247 0.000002 10 H -0.000165 -0.000543 -0.000074 -0.008924 0.000944 0.000000 11 H -0.011487 -0.043452 -0.000011 -0.005291 0.000464 0.000001 12 H -0.043448 -0.010679 0.000000 0.000388 0.002106 0.000000 13 H 0.625238 0.004710 -0.000011 0.000464 -0.005286 0.000001 14 H 0.004710 0.601476 0.000000 0.002106 0.000388 0.000000 15 C -0.000011 0.000000 4.653399 -0.062513 -0.062515 0.344925 16 C 0.000464 0.002106 -0.062513 4.925811 0.511388 0.005053 17 C -0.005286 0.000388 -0.062515 0.511388 4.925822 0.005054 18 H 0.000001 0.000000 0.344925 0.005053 0.005054 0.685950 19 H -0.000510 -0.000275 0.005511 0.363411 -0.045551 0.000721 20 H 0.007910 0.000014 0.005511 -0.045550 0.363412 0.000721 21 H -0.000001 0.000000 0.370048 0.005086 0.005085 -0.067648 22 O 0.000142 -0.000001 0.265673 -0.040897 0.232652 -0.050472 23 O -0.000004 -0.000024 0.265667 0.232653 -0.040896 -0.050468 19 20 21 22 23 1 C 0.001566 -0.025387 0.000223 -0.020448 -0.000064 2 C 0.001155 -0.000241 -0.000027 0.001624 0.002496 3 C -0.000242 0.001155 -0.000027 0.002493 0.001625 4 C -0.025383 0.001566 0.000223 -0.000063 -0.020440 5 C -0.002068 0.000177 -0.000003 0.000172 0.000367 6 C 0.000178 -0.002064 -0.000003 0.000367 0.000172 7 H -0.000045 0.000007 0.000003 0.000695 -0.000014 8 H 0.000012 -0.000105 0.000088 0.000455 -0.000013 9 H -0.000105 0.000012 0.000088 -0.000013 0.000454 10 H 0.000007 -0.000045 0.000003 -0.000014 0.000694 11 H 0.007915 -0.000511 -0.000001 -0.000004 0.000142 12 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 13 H -0.000510 0.007910 -0.000001 0.000142 -0.000004 14 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 15 C 0.005511 0.005511 0.370048 0.265673 0.265667 16 C 0.363411 -0.045550 0.005086 -0.040897 0.232653 17 C -0.045551 0.363412 0.005085 0.232652 -0.040896 18 H 0.000721 0.000721 -0.067648 -0.050472 -0.050468 19 H 0.566944 -0.000242 -0.000316 0.002095 -0.034865 20 H -0.000242 0.566952 -0.000316 -0.034867 0.002095 21 H -0.000316 -0.000316 0.603080 -0.034083 -0.034082 22 O 0.002095 -0.034867 -0.034083 8.198868 -0.046014 23 O -0.034865 0.002095 -0.034082 -0.046014 8.198861 Mulliken charges: 1 1 C -0.147910 2 C -0.101601 3 C -0.101591 4 C -0.147905 5 C -0.278297 6 C -0.278292 7 H 0.124726 8 H 0.123297 9 H 0.123298 10 H 0.124722 11 H 0.127343 12 H 0.149029 13 H 0.127347 14 H 0.149025 15 C 0.207928 16 C 0.078417 17 C 0.078407 18 H 0.126017 19 H 0.160072 20 H 0.160069 21 H 0.152578 22 O -0.478337 23 O -0.478340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023185 2 C 0.021697 3 C 0.021707 4 C -0.023183 5 C -0.001930 6 C -0.001916 15 C 0.486522 16 C 0.238489 17 C 0.238475 22 O -0.478337 23 O -0.478340 APT charges: 1 1 C 0.096384 2 C -0.068088 3 C -0.068018 4 C 0.096344 5 C 0.094287 6 C 0.094286 7 H -0.023344 8 H 0.007986 9 H 0.007985 10 H -0.023349 11 H -0.045915 12 H -0.051919 13 H -0.045911 14 H -0.051915 15 C 0.812939 16 C 0.311561 17 C 0.311541 18 H -0.128394 19 H 0.010278 20 H 0.010285 21 H -0.052747 22 O -0.647132 23 O -0.647143 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073039 2 C -0.060103 3 C -0.060033 4 C 0.072994 5 C -0.003543 6 C -0.003544 15 C 0.631797 16 C 0.321840 17 C 0.321825 22 O -0.647132 23 O -0.647143 Electronic spatial extent (au): = 1485.1594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5577 YY= -66.3031 ZZ= -62.1437 XY= 0.0002 XZ= 2.8244 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3016 ZZ= 1.8578 XY= 0.0002 XZ= 2.8244 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7694 YYY= -0.0006 ZZZ= -0.9038 XYY= -4.0791 XXY= 0.0003 XXZ= 0.4501 XZZ= 11.0205 YZZ= -0.0003 YYZ= -2.8065 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8877 YYYY= -453.5198 ZZZZ= -374.8232 XXXY= 0.0010 XXXZ= 18.8583 YYYX= 0.0016 YYYZ= -0.0002 ZZZX= 10.3953 ZZZY= -0.0023 XXYY= -281.2199 XXZZ= -255.2261 YYZZ= -134.5011 XXYZ= 0.0015 YYXZ= 1.1866 ZZXY= 0.0000 N-N= 6.491462724995D+02 E-N=-2.463400280468D+03 KE= 4.958692822264D+02 Exact polarizability: 113.355 0.001 96.187 -1.770 0.001 95.221 Approx polarizability: 162.475 0.002 176.001 -16.890 0.003 166.126 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 --- -520.9211 -6.3729 -4.6869 -4.5976 0.0005 0.0009 Low frequencies --- 0.0010 65.8830 111.0931 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1844882 6.7623164 5.4563864 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 -- -520.9211 65.8725 111.0924 Red. masses -- 7.0575 3.4204 2.2870 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5115 0.3409 1.2879 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 2 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 3 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 4 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 5 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 6 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 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 0.11 0.00 -0.04 9 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 10 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 11 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 12 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 13 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 14 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 15 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 16 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 17 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 18 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 19 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 20 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 21 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 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 -- 131.8504 162.6257 167.6174 Red. masses -- 4.4022 2.6032 4.6589 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0833 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 2 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 3 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 4 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 5 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 6 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 7 1 0.32 -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 0.37 0.00 -0.21 9 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 10 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 11 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 12 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 13 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 14 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 17 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 18 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 19 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 -0.02 -0.07 20 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 22 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 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 -- 232.5603 264.5663 391.1417 Red. masses -- 4.1726 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 2 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 3 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 4 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 5 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 6 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 7 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 8 1 -0.08 -0.02 0.06 0.01 0.01 0.10 -0.33 -0.02 0.16 9 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 -0.33 0.02 0.16 10 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 11 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 12 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.05 -0.02 0.30 13 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 14 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.05 0.02 0.30 15 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.03 0.00 -0.01 16 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 17 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 18 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 19 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 20 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 21 1 0.00 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.03 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 -- 527.5259 549.2864 582.5742 Red. masses -- 3.2828 5.4810 3.8357 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0238 0.0082 1.1338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 2 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 3 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 4 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 5 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 6 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 7 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 8 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 0.00 0.09 9 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 10 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 11 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 12 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 13 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 14 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 15 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 17 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 18 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 19 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 20 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 21 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 22 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 23 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 13 14 15 A A A Frequencies -- 597.3787 700.9924 744.6209 Red. masses -- 5.4915 1.1696 6.5797 Frc consts -- 1.1546 0.3386 2.1495 IR Inten -- 2.4054 19.8452 1.5311 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 2 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 3 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 4 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 5 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 6 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 7 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 8 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 9 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 10 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 11 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 12 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 13 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 14 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 16 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 17 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 18 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 19 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 20 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 21 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 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 -- 781.1976 817.5840 818.3757 Red. masses -- 1.1467 1.6029 1.5535 Frc consts -- 0.4123 0.6313 0.6130 IR Inten -- 15.4373 0.9575 26.6101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 0.03 0.06 -0.02 -0.01 0.00 0.01 2 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 0.01 0.00 0.03 3 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 -0.01 0.00 -0.03 4 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 0.01 0.00 -0.01 5 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 0.01 6 6 -0.02 0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 -0.01 7 1 0.12 0.02 -0.03 -0.49 0.14 0.29 -0.02 0.00 0.02 8 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 0.13 -0.05 0.00 9 1 0.27 0.08 -0.09 0.28 0.01 -0.07 -0.13 -0.05 0.00 10 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 0.02 0.00 -0.02 11 1 0.19 0.10 0.02 0.10 -0.02 0.04 -0.06 -0.02 0.00 12 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 -0.07 -0.02 -0.11 13 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 0.06 -0.02 0.00 14 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 0.07 -0.02 0.11 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 -0.01 -0.02 0.00 0.02 0.04 0.01 0.12 0.07 0.03 17 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.12 0.07 -0.03 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 1 0.38 0.18 -0.33 -0.01 0.02 0.04 -0.40 -0.20 0.48 20 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 0.40 -0.20 -0.48 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 22 8 0.00 0.01 0.00 -0.03 -0.03 -0.02 0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 0.03 -0.03 0.02 -0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.5971 849.3881 866.8361 Red. masses -- 1.9909 1.6201 3.8478 Frc consts -- 0.8229 0.6886 1.7035 IR Inten -- 0.6362 1.7942 11.9642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 2 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 3 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 4 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 5 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 6 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 7 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 8 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 9 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 10 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 11 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 12 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 13 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 14 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 18 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 19 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 20 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8635 961.4560 961.7337 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6568 0.1787 0.7974 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.01 0.10 0.00 2 6 0.02 -0.04 0.05 0.06 0.02 -0.01 -0.12 -0.04 -0.03 3 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 0.12 -0.04 0.03 4 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 5 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 6 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 0.07 -0.04 0.01 7 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.04 0.11 0.11 8 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 0.53 -0.12 -0.32 9 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 -0.54 -0.12 0.32 10 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.11 11 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 12 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 13 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 14 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 17 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 18 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 19 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 20 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 -0.01 0.01 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 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 -- 972.1201 1008.1349 1016.8914 Red. masses -- 3.5435 1.7772 5.8219 Frc consts -- 1.9730 1.0642 3.5470 IR Inten -- 62.0258 6.3565 2.3027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 2 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 3 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 4 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 5 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 6 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 7 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 8 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 9 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 10 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 11 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 12 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 13 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 14 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 16 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 17 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 18 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 19 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 20 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 21 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 22 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 23 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 28 29 30 A A A Frequencies -- 1024.9466 1051.8551 1072.3431 Red. masses -- 2.8538 2.0157 1.8903 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6111 5.3942 82.5836 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 2 6 0.01 0.12 0.13 0.04 0.02 0.05 -0.01 0.03 0.01 3 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 4 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 5 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 6 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 7 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 8 1 0.17 0.11 0.07 0.06 0.02 0.04 0.03 0.10 -0.05 9 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 10 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 11 1 -0.18 0.30 -0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 12 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 0.05 0.14 0.04 13 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 14 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 15 6 0.03 0.00 0.02 0.00 0.01 0.00 0.13 0.00 0.01 16 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.06 0.10 0.05 17 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 18 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.11 19 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 20 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 21 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 22 8 0.01 0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 23 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2181 1111.3728 1163.9630 Red. masses -- 3.0195 1.7462 1.5057 Frc consts -- 2.0759 1.2707 1.2019 IR Inten -- 1.4114 4.7892 9.4410 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 2 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.01 -0.10 0.04 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 5 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 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 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 10 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 11 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 12 1 -0.01 0.03 -0.05 0.08 0.24 0.07 0.01 0.02 0.01 13 1 0.03 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 14 1 0.01 0.03 0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 15 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 16 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 17 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 18 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 19 1 0.60 0.07 -0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 20 1 -0.60 0.07 0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 21 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 22 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 23 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6601 1191.3270 1198.8606 Red. masses -- 1.1788 1.1627 1.9785 Frc consts -- 0.9797 0.9723 1.6754 IR Inten -- 65.2049 0.0073 235.7749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 2 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 3 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 -0.01 4 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 5 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 0.22 -0.02 0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 8 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.12 9 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 -0.03 -0.21 -0.13 10 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 11 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 12 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 13 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 14 1 0.03 -0.01 0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 15 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 16 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 17 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 18 1 0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 -0.05 19 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 20 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 0.37 0.35 0.20 21 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 0.04 22 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 23 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5700 1233.9247 1290.5941 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3206 4.8108 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 5 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 6 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 7 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 8 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 9 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 10 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 0.01 0.01 11 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 12 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 13 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.42 0.14 14 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.48 0.15 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 17 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 18 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 19 1 0.03 -0.08 0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 20 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 0.03 0.06 0.04 21 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 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 -- 1305.0134 1324.0176 1370.2913 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8588 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 2 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 3 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 4 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 5 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 6 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 7 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 8 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 9 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 10 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 11 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 12 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 13 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 14 1 -0.02 0.06 -0.03 0.13 -0.27 0.13 0.13 -0.29 0.13 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 18 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 20 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 1405.1408 1459.6445 1461.2567 Red. masses -- 1.5824 1.3464 2.8436 Frc consts -- 1.8408 1.6901 3.5775 IR Inten -- 2.7882 5.4396 58.7590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 0.05 2 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 3 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 4 6 0.06 -0.04 0.08 0.00 0.00 0.00 0.06 0.06 0.05 5 6 -0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 6 6 0.06 0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 7 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 8 1 0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 9 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 0.12 0.08 10 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 11 1 0.11 -0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 12 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 13 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 14 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 16 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 17 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 18 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 19 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 20 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 21 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 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 -- 1483.5655 1518.1604 1539.0059 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7020 0.8049 9.8843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 2 6 0.02 0.12 0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 3 6 0.02 -0.12 0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 4 6 -0.06 0.00 -0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 5 6 0.01 0.03 0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 6 6 0.01 -0.03 0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 7 1 0.22 -0.01 0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 8 1 0.07 -0.25 0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 9 1 0.07 0.25 0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 10 1 0.22 0.01 0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 11 1 0.11 -0.10 0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 12 1 0.06 0.07 0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 13 1 0.11 0.10 0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 14 1 0.06 -0.07 0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 0.01 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 19 1 0.04 -0.02 0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 20 1 0.04 0.02 0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.9742 1573.4712 1613.1459 Red. masses -- 2.6964 1.2341 3.8025 Frc consts -- 3.9108 1.8001 5.8299 IR Inten -- 18.6342 1.2051 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 2 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 -0.07 0.12 -0.21 3 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 0.07 0.12 0.22 4 6 0.03 0.08 0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 5 6 0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 0.01 0.03 6 6 0.02 0.02 0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 7 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 8 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 9 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 10 1 -0.03 0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 11 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 12 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 13 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 14 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 15 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 -0.13 0.01 0.01 -0.05 0.01 0.01 0.00 0.00 17 6 0.00 0.13 0.01 0.01 0.05 0.01 -0.01 0.00 0.00 18 1 -0.23 0.00 -0.35 0.38 0.00 0.57 0.00 0.00 0.00 19 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 20 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 21 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7221 3016.5020 3032.3291 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.6987 36.2162 76.4947 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 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 6 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 11 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.16 0.42 12 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 13 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.41 14 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 15 6 -0.07 0.00 0.04 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 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.00 0.16 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 -- 3033.4185 3058.2843 3111.4706 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7296 54.7745 40.9709 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 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 6 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.11 0.20 0.53 -0.10 0.19 0.49 0.00 0.00 0.00 12 1 0.35 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 13 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 14 1 -0.36 -0.13 0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 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 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 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 -- 3160.3526 3163.3304 3182.8027 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0029 2.4067 29.6881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 2 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.02 -0.04 3 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.62 -0.03 0.09 0.67 -0.03 0.04 0.31 -0.02 8 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 0.26 0.31 0.49 9 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 -0.26 0.31 -0.49 10 1 -0.08 0.62 0.03 0.09 -0.66 -0.03 -0.04 0.31 0.02 11 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6348 3240.2348 3259.6168 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2846 0.3586 8.2284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 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 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.00 0.00 0.21 0.43 0.51 0.20 0.44 0.51 20 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.20 -0.44 0.51 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 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 -- 923.891841806.437281945.94229 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95341 0.99906 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.0 (Joules/Mol) 121.38766 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.84 189.70 233.98 241.16 (Kelvin) 334.60 380.65 562.76 758.99 790.30 838.19 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.11 1222.08 1247.18 1332.11 1383.32 1383.72 1398.66 1450.48 1463.08 1474.67 1513.38 1542.86 1554.19 1599.02 1674.68 1708.78 1714.05 1724.89 1744.62 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.45 4340.07 4362.84 4364.41 4400.18 4476.71 4547.04 4551.32 4579.34 4602.12 4661.97 4689.86 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133117D-72 -72.875768 -167.802656 Total V=0 0.126444D+17 16.101900 37.075995 Vib (Bot) 0.279911D-86 -86.552980 -199.295602 Vib (Bot) 1 0.313264D+01 0.495911 1.141876 Vib (Bot) 2 0.184319D+01 0.265569 0.611496 Vib (Bot) 3 0.154547D+01 0.189059 0.435325 Vib (Bot) 4 0.124212D+01 0.094165 0.216822 Vib (Bot) 5 0.120323D+01 0.080347 0.185007 Vib (Bot) 6 0.845960D+00 -0.072650 -0.167283 Vib (Bot) 7 0.732491D+00 -0.135198 -0.311304 Vib (Bot) 8 0.458617D+00 -0.338550 -0.779539 Vib (Bot) 9 0.303866D+00 -0.517318 -1.191168 Vib (Bot) 10 0.285898D+00 -0.543789 -1.252119 Vib (Bot) 11 0.260892D+00 -0.583539 -1.343648 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383770 Vib (V=0) 0.265881D+03 2.424687 5.583048 Vib (V=0) 1 0.367229D+01 0.564937 1.300816 Vib (V=0) 2 0.240980D+01 0.381981 0.879544 Vib (V=0) 3 0.212433D+01 0.327223 0.753459 Vib (V=0) 4 0.183898D+01 0.264577 0.609212 Vib (V=0) 5 0.180298D+01 0.255991 0.589440 Vib (V=0) 6 0.148267D+01 0.171046 0.393847 Vib (V=0) 7 0.138687D+01 0.142037 0.327051 Vib (V=0) 8 0.117848D+01 0.071321 0.164222 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645109D+06 5.809633 13.377175 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001303 -0.000000690 0.000001843 2 6 -0.000000065 -0.000000314 -0.000001519 3 6 0.000000860 0.000000120 -0.000000573 4 6 0.000000005 0.000000836 -0.000001281 5 6 -0.000000385 -0.000000468 -0.000001458 6 6 -0.000000654 0.000001251 -0.000001290 7 1 0.000000385 0.000000016 -0.000000312 8 1 0.000001229 -0.000000068 -0.000000112 9 1 0.000001084 -0.000000182 -0.000000326 10 1 0.000000514 0.000000087 0.000000301 11 1 -0.000000470 -0.000000146 -0.000001115 12 1 -0.000000053 0.000000046 -0.000001891 13 1 -0.000001401 0.000000288 -0.000001024 14 1 -0.000000142 -0.000000270 -0.000000998 15 6 -0.000000122 0.000004096 0.000001527 16 6 -0.000002971 -0.000001221 0.000001432 17 6 0.000002242 0.000002789 -0.000002853 18 1 -0.000000070 0.000001501 0.000002165 19 1 -0.000001046 -0.000000132 0.000000319 20 1 -0.000000663 -0.000000172 0.000000504 21 1 0.000000373 -0.000000192 0.000002065 22 8 -0.000000801 -0.000002954 0.000003594 23 8 0.000000849 -0.000004220 0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004220 RMS 0.000001413 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003538 RMS 0.000000641 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 --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42544 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D82 1 -0.56947 -0.56942 0.17308 -0.17307 0.15254 D79 D1 D29 D7 D35 1 -0.15253 0.12041 -0.12039 -0.11463 0.11463 Angle between quadratic step and forces= 81.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009683 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 4.34823 0.00000 0.00000 0.00010 0.00010 4.34832 R5 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R6 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 4.34847 0.00000 0.00000 -0.00015 -0.00015 4.34832 R12 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R18 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R19 2.68438 0.00000 0.00000 0.00001 0.00001 2.68440 R20 2.68442 0.00000 0.00000 -0.00002 -0.00002 2.68440 R21 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 A1 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A2 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A3 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A4 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A5 1.64398 0.00000 0.00000 -0.00005 -0.00005 1.64394 A6 1.73623 0.00000 0.00000 0.00003 0.00003 1.73626 A7 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A8 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A9 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A10 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A11 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A12 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A13 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A14 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A15 1.69848 0.00000 0.00000 0.00002 0.00002 1.69849 A16 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A17 1.64387 0.00000 0.00000 0.00006 0.00006 1.64394 A18 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A21 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A22 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A23 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A24 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A27 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A28 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A31 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A32 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A33 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A34 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A35 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A36 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A37 1.86835 0.00000 0.00000 0.00004 0.00004 1.86838 A38 1.54600 0.00000 0.00000 0.00006 0.00006 1.54605 A39 1.78489 0.00000 0.00000 -0.00005 -0.00005 1.78483 A40 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A41 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A42 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A43 1.86841 0.00000 0.00000 -0.00003 -0.00003 1.86838 A44 1.54608 0.00000 0.00000 -0.00003 -0.00003 1.54605 A45 1.78481 0.00000 0.00000 0.00002 0.00002 1.78483 A46 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A47 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A48 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A49 1.84723 0.00000 0.00000 -0.00001 -0.00001 1.84721 A50 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 D1 0.58102 0.00000 0.00000 -0.00006 -0.00006 0.58096 D2 -2.81013 0.00000 0.00000 -0.00005 -0.00005 -2.81018 D3 -2.98726 0.00000 0.00000 0.00001 0.00001 -2.98724 D4 -0.09522 0.00000 0.00000 0.00002 0.00002 -0.09520 D5 -1.15237 0.00000 0.00000 0.00002 0.00002 -1.15234 D6 1.73967 0.00000 0.00000 0.00003 0.00003 1.73970 D7 -0.55069 0.00000 0.00000 0.00021 0.00021 -0.55048 D8 1.55787 0.00000 0.00000 0.00022 0.00022 1.55809 D9 -2.72564 0.00000 0.00000 0.00022 0.00022 -2.72543 D10 3.00520 0.00000 0.00000 0.00014 0.00014 3.00534 D11 -1.16943 0.00000 0.00000 0.00015 0.00015 -1.16928 D12 0.83024 0.00000 0.00000 0.00015 0.00015 0.83039 D13 1.21329 0.00000 0.00000 0.00013 0.00013 1.21342 D14 -2.96134 0.00000 0.00000 0.00015 0.00015 -2.96120 D15 -0.96167 0.00000 0.00000 0.00014 0.00014 -0.96153 D16 0.99643 0.00000 0.00000 0.00008 0.00008 0.99651 D17 -3.03995 0.00000 0.00000 0.00009 0.00009 -3.03987 D18 -1.00154 0.00000 0.00000 0.00009 0.00009 -1.00145 D19 -1.12713 0.00000 0.00000 0.00007 0.00007 -1.12706 D20 1.11968 0.00000 0.00000 0.00007 0.00007 1.11975 D21 -3.12509 0.00000 0.00000 0.00008 0.00008 -3.12502 D22 3.11058 0.00000 0.00000 0.00008 0.00008 3.11066 D23 -0.92580 0.00000 0.00000 0.00008 0.00008 -0.92572 D24 1.11261 0.00000 0.00000 0.00009 0.00009 1.11270 D25 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D26 2.89302 0.00000 0.00000 -0.00003 -0.00003 2.89298 D27 -2.89295 0.00000 0.00000 -0.00003 -0.00003 -2.89298 D28 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D29 -0.58092 0.00000 0.00000 -0.00004 -0.00004 -0.58096 D30 2.98721 0.00000 0.00000 0.00004 0.00004 2.98724 D31 1.15231 0.00000 0.00000 0.00003 0.00003 1.15234 D32 2.81022 0.00000 0.00000 -0.00004 -0.00004 2.81018 D33 0.09516 0.00000 0.00000 0.00004 0.00004 0.09520 D34 -1.73974 0.00000 0.00000 0.00004 0.00004 -1.73970 D35 0.55028 0.00000 0.00000 0.00020 0.00020 0.55048 D36 2.72522 0.00000 0.00000 0.00020 0.00020 2.72543 D37 -1.55830 0.00000 0.00000 0.00021 0.00021 -1.55809 D38 -3.00546 0.00000 0.00000 0.00012 0.00012 -3.00534 D39 -0.83051 0.00000 0.00000 0.00012 0.00012 -0.83039 D40 1.16915 0.00000 0.00000 0.00013 0.00013 1.16928 D41 -1.21357 0.00000 0.00000 0.00015 0.00015 -1.21342 D42 0.96138 0.00000 0.00000 0.00015 0.00015 0.96153 D43 2.96104 0.00000 0.00000 0.00016 0.00016 2.96120 D44 -0.99659 0.00000 0.00000 0.00008 0.00008 -0.99651 D45 3.03980 0.00000 0.00000 0.00007 0.00007 3.03987 D46 1.00139 0.00000 0.00000 0.00006 0.00006 1.00145 D47 1.12700 0.00000 0.00000 0.00006 0.00006 1.12706 D48 -1.11980 0.00000 0.00000 0.00005 0.00005 -1.11975 D49 3.12497 0.00000 0.00000 0.00005 0.00005 3.12502 D50 -3.11074 0.00000 0.00000 0.00008 0.00008 -3.11066 D51 0.92565 0.00000 0.00000 0.00007 0.00007 0.92572 D52 -1.11276 0.00000 0.00000 0.00006 0.00006 -1.11270 D53 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D54 -2.09704 0.00000 0.00000 -0.00028 -0.00028 -2.09732 D55 2.16759 0.00000 0.00000 -0.00027 -0.00027 2.16732 D56 -2.16704 0.00000 0.00000 -0.00027 -0.00027 -2.16732 D57 2.01884 0.00000 0.00000 -0.00029 -0.00029 2.01855 D58 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D59 2.09760 0.00000 0.00000 -0.00028 -0.00028 2.09732 D60 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D61 -2.01825 0.00000 0.00000 -0.00030 -0.00030 -2.01855 D62 1.78333 0.00000 0.00000 -0.00009 -0.00009 1.78325 D63 -2.37595 0.00000 0.00000 -0.00009 -0.00009 -2.37604 D64 -0.30136 0.00000 0.00000 -0.00008 -0.00008 -0.30144 D65 -1.78331 0.00000 0.00000 0.00006 0.00006 -1.78325 D66 2.37598 0.00000 0.00000 0.00005 0.00005 2.37604 D67 0.30138 0.00000 0.00000 0.00006 0.00006 0.30144 D68 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D69 -1.77281 0.00000 0.00000 -0.00004 -0.00004 -1.77285 D70 1.91803 0.00000 0.00000 -0.00009 -0.00009 1.91794 D71 1.77285 0.00000 0.00000 0.00000 0.00000 1.77285 D72 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D73 -2.59240 0.00000 0.00000 0.00001 0.00001 -2.59239 D74 -1.91789 0.00000 0.00000 -0.00005 -0.00005 -1.91794 D75 2.59239 0.00000 0.00000 0.00001 0.00001 2.59239 D76 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D77 -2.16063 0.00000 0.00000 -0.00003 -0.00003 -2.16065 D78 -0.18716 0.00000 0.00000 -0.00001 -0.00001 -0.18717 D79 2.47180 0.00000 0.00000 -0.00006 -0.00006 2.47174 D80 2.16061 0.00000 0.00000 0.00005 0.00005 2.16065 D81 0.18709 0.00000 0.00000 0.00008 0.00008 0.18717 D82 -2.47177 0.00000 0.00000 0.00003 0.00003 -2.47174 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-7.160024D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5146 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,17) 2.301 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4114 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0871 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0889 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3011 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5577 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0987 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6671 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0005 -DE/DX = 0.0 ! ! A3 A(2,1,17) 97.3189 -DE/DX = 0.0 ! ! A4 A(6,1,7) 115.9489 -DE/DX = 0.0 ! ! A5 A(6,1,17) 94.1933 -DE/DX = 0.0 ! ! A6 A(7,1,17) 99.4788 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5407 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.1314 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.762 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.5416 -DE/DX = 0.0 ! ! A11 A(2,3,9) 119.7621 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.1306 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6706 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.0009 -DE/DX = 0.0 ! ! A15 A(3,4,16) 97.3155 -DE/DX = 0.0 ! ! A16 A(5,4,10) 115.9482 -DE/DX = 0.0 ! ! A17 A(5,4,16) 94.1869 -DE/DX = 0.0 ! ! A18 A(10,4,16) 99.4808 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8254 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.1641 -DE/DX = 0.0 ! ! A21 A(4,5,14) 108.0591 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.9631 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.1842 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.3232 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.8253 -DE/DX = 0.0 ! ! A26 A(1,6,12) 108.0572 -DE/DX = 0.0 ! ! A27 A(1,6,13) 110.1655 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.1841 -DE/DX = 0.0 ! ! A29 A(5,6,13) 110.9627 -DE/DX = 0.0 ! ! A30 A(12,6,13) 105.3242 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5834 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.8901 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.8906 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.5615 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.5606 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2926 -DE/DX = 0.0 ! ! A37 A(4,16,17) 107.0483 -DE/DX = 0.0 ! ! A38 A(4,16,19) 88.579 -DE/DX = 0.0 ! ! A39 A(4,16,23) 102.2665 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2486 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9514 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4618 -DE/DX = 0.0 ! ! A43 A(1,17,16) 107.0522 -DE/DX = 0.0 ! ! A44 A(1,17,20) 88.5838 -DE/DX = 0.0 ! ! A45 A(1,17,22) 102.2623 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2464 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9513 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4612 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8382 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8375 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.2897 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -161.0088 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -171.1572 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -5.4557 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -66.0257 -DE/DX = 0.0 ! ! D6 D(17,1,2,8) 99.6758 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -31.552 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 89.2592 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -156.1677 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 172.1852 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -67.0036 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 47.5694 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) 69.5163 -DE/DX = 0.0 ! ! D14 D(17,1,6,12) -169.6726 -DE/DX = 0.0 ! ! D15 D(17,1,6,13) -55.0995 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 57.091 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -174.1765 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) -57.384 -DE/DX = 0.0 ! ! D19 D(6,1,17,16) -64.5797 -DE/DX = 0.0 ! ! D20 D(6,1,17,20) 64.1528 -DE/DX = 0.0 ! ! D21 D(6,1,17,22) -179.0547 -DE/DX = 0.0 ! ! D22 D(7,1,17,16) 178.2229 -DE/DX = 0.0 ! ! D23 D(7,1,17,20) -53.0446 -DE/DX = 0.0 ! ! D24 D(7,1,17,22) 63.7479 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0015 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 165.7577 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -165.7541 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 0.0021 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -33.2841 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 171.1543 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) 66.0225 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) 161.0137 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 5.4521 -DE/DX = 0.0 ! ! D34 D(9,3,4,16) -99.6797 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 31.5286 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 156.1438 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -89.284 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -172.2001 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -47.5849 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 66.9873 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) -69.5324 -DE/DX = 0.0 ! ! D42 D(16,4,5,11) 55.0828 -DE/DX = 0.0 ! ! D43 D(16,4,5,14) 169.6551 -DE/DX = 0.0 ! ! D44 D(3,4,16,17) -57.1002 -DE/DX = 0.0 ! ! D45 D(3,4,16,19) 174.1676 -DE/DX = 0.0 ! ! D46 D(3,4,16,23) 57.3752 -DE/DX = 0.0 ! ! D47 D(5,4,16,17) 64.5723 -DE/DX = 0.0 ! ! D48 D(5,4,16,19) -64.1599 -DE/DX = 0.0 ! ! D49 D(5,4,16,23) 179.0477 -DE/DX = 0.0 ! ! D50 D(10,4,16,17) -178.232 -DE/DX = 0.0 ! ! D51 D(10,4,16,19) 53.0357 -DE/DX = 0.0 ! ! D52 D(10,4,16,23) -63.7566 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0149 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -120.1513 -DE/DX = 0.0 ! ! D55 D(4,5,6,13) 124.1939 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -124.1625 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 115.6713 -DE/DX = 0.0 ! ! D58 D(11,5,6,13) 0.0165 -DE/DX = 0.0 ! ! D59 D(14,5,6,1) 120.1836 -DE/DX = 0.0 ! ! D60 D(14,5,6,12) 0.0174 -DE/DX = 0.0 ! ! D61 D(14,5,6,13) -115.6374 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.1775 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -136.1319 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -17.2665 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.1759 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 136.1338 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 17.2678 -DE/DX = 0.0 ! ! D68 D(4,16,17,1) 0.0054 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -101.5746 -DE/DX = 0.0 ! ! D70 D(4,16,17,22) 109.895 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) 101.5767 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0033 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -148.5337 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) -109.8872 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 148.5328 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0024 -DE/DX = 0.0 ! ! D77 D(4,16,23,15) -123.7948 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -10.7232 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 141.6238 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) 123.7936 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 10.7196 -DE/DX = 0.0 ! ! 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DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 12 minutes 23.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 19:52:09 2016.