Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040830/Gau-79865.inp" -scrdir="/home/scan-user-1/run/10040830/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 79873. 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: ES64L-G09RevD.01 24-Apr-2013 16-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.482333.cx1/rwf ---------------------------------------------------------------------- # 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 -1.5393 0.21834 0. C -1.14883 -0.434 -1.16167 C -1.14978 2.27931 -1.1612 C -1.53971 1.62627 0.00032 H -2.00098 -0.3274 0.8176 H -2.00162 2.17141 0.81818 C -2.76221 0.22327 -2.40846 H -2.43475 -0.49123 -3.13925 C -2.76217 1.62263 -2.40797 H -2.43522 2.33743 -3.13876 H -1.30436 3.3527 -1.26297 H -1.3031 -1.50735 -1.26413 C -0.0589 1.69445 -2.02629 H -0.1212 2.08051 -3.06052 H 0.91444 2.06013 -1.63408 C -0.05861 0.15189 -2.02682 H -0.12124 -0.23349 -3.06128 H 0.91508 -0.21369 -1.63535 O -3.88878 -0.24158 -1.69655 O -3.88905 2.08692 -1.69599 C -4.54367 0.92249 -1.12426 H -5.58924 0.92245 -1.45675 H -4.37733 0.9222 -0.03908 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1423 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1414 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0733 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.453 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0436 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8884 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1469 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5272 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1261 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0085 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1013 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2356 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5118 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5491 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1208 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.9981 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.1022 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2567 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5093 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0397 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1494 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.889 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8364 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8532 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.9186 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7577 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5765 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2203 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8718 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8699 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.9222 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.742 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2131 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5672 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.095 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6426 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8071 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3419 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4172 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2087 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8083 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.0929 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6451 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4169 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2089 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3404 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1304 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1306 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4975 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0663 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7116 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0666 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.716 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3554 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.0943 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0414 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4273 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9369 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0101 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5414 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0091 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1207 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1065 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0051 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2652 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2624 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6643 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2476 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.28 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3533 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4899 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9825 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9092 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.702 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.3008 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8492 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1176 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.4812 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3311 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.6857 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.0869 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7631 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1044 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.923 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0648 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0374 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.453 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5196 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2513 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2749 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6762 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.269 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2571 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3415 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9915 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4824 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.919 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3457 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.8028 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7457 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.4897 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.3412 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1102 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.0896 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.762 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.6895 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0071 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.6067 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.02 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5624 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0513 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4247 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.9958 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.3904 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0171 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.4009 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.1933 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5163 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.3935 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5436 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.1645 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0252 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9424 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.6776 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.995 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0274 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3526 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.6232 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.4092 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0292 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7425 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 124.6436 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -108.2351 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7527 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -124.6536 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 108.2221 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539301 0.218341 0.000000 2 6 0 -1.148831 -0.433999 -1.161670 3 6 0 -1.149775 2.279311 -1.161196 4 6 0 -1.539710 1.626272 0.000322 5 1 0 -2.000979 -0.327400 0.817595 6 1 0 -2.001615 2.171406 0.818178 7 6 0 -2.762209 0.223272 -2.408460 8 1 0 -2.434745 -0.491225 -3.139251 9 6 0 -2.762166 1.622635 -2.407971 10 1 0 -2.435222 2.337429 -3.138759 11 1 0 -1.304360 3.352705 -1.262969 12 1 0 -1.303103 -1.507349 -1.264133 13 6 0 -0.058903 1.694449 -2.026293 14 1 0 -0.121195 2.080511 -3.060517 15 1 0 0.914445 2.060128 -1.634076 16 6 0 -0.058605 0.151887 -2.026818 17 1 0 -0.121243 -0.233492 -3.061283 18 1 0 0.915083 -0.213687 -1.635347 19 8 0 -3.888784 -0.241579 -1.696547 20 8 0 -3.889051 2.086922 -1.695990 21 6 0 -4.543674 0.922486 -1.124258 22 1 0 -5.589235 0.922448 -1.456746 23 1 0 -4.377332 0.922203 -0.039076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388341 0.000000 3 C 2.397437 2.713310 0.000000 4 C 1.407931 2.397442 1.388392 0.000000 5 H 1.086021 2.157547 3.381583 2.167381 0.000000 6 H 2.167398 3.381593 2.157590 1.086009 2.498806 7 C 2.701149 2.142307 2.895325 3.043870 3.360081 8 H 3.340689 2.359592 3.638642 3.891247 3.983920 9 C 3.043972 2.895835 2.141372 2.700794 3.845298 10 H 3.891660 3.639299 2.359345 3.340885 4.789845 11 H 3.387407 3.791250 1.089233 2.152177 4.284530 12 H 2.152168 1.089210 3.791161 3.387390 2.492569 13 C 2.911415 2.542795 1.510119 2.510897 3.993398 14 H 3.852981 3.314275 2.169082 3.404005 4.936737 15 H 3.476097 3.271230 2.129005 2.980330 4.495629 16 C 2.510950 1.510078 2.542811 2.911491 3.477530 17 H 3.403894 2.169025 3.313969 3.852817 4.311371 18 H 2.980773 2.129002 3.271620 3.476618 3.812253 19 O 2.934258 2.798296 3.760805 3.447663 3.145168 20 O 3.448087 3.761562 2.797615 2.934123 3.963821 21 C 3.284210 3.656010 3.655255 3.283869 3.434866 22 H 4.361174 4.652333 4.651584 4.360856 4.428355 23 H 2.924272 3.677325 3.676686 2.923930 2.818235 6 7 8 9 10 6 H 0.000000 7 C 3.845117 0.000000 8 H 4.789410 1.073217 0.000000 9 C 3.359706 1.399363 2.260615 0.000000 10 H 3.984084 2.260513 2.828654 1.073254 0.000000 11 H 2.492550 3.637420 4.424252 2.535620 2.414171 12 H 4.284528 2.536439 2.414371 3.637861 4.424730 13 C 3.477446 3.101335 3.414743 2.731019 2.701462 14 H 4.311440 3.293853 3.460136 2.758658 2.329560 15 H 3.811737 4.182283 4.471245 3.782563 3.682558 16 C 3.993463 2.731341 2.701322 3.101229 3.414867 17 H 4.936553 2.758535 2.329119 3.293402 3.459788 18 H 4.496174 3.783003 3.682404 4.182247 4.471351 19 O 3.963300 1.411410 2.063479 2.291438 3.293038 20 O 3.144931 2.291414 3.293152 1.411506 2.063481 21 C 3.434374 2.304711 3.241351 2.304756 3.241273 22 H 4.427888 3.063769 3.844490 3.063888 3.844364 23 H 2.817698 2.951459 3.922054 2.951445 3.922077 11 12 13 14 15 11 H 0.000000 12 H 4.860054 0.000000 13 C 2.209896 3.518584 0.000000 14 H 2.499907 4.182899 1.105687 0.000000 15 H 2.594527 4.216784 1.111288 1.762867 0.000000 16 C 3.518609 2.209871 1.542562 2.189073 2.177718 17 H 4.182644 2.499851 2.189074 2.314003 2.893141 18 H 4.217078 2.594554 2.177721 2.892806 2.273815 19 O 4.448159 2.911168 4.304059 4.631117 5.326609 20 O 2.910385 4.448866 3.864346 4.007333 4.803970 21 C 4.051958 4.052772 4.639263 4.964720 5.598679 22 H 4.929894 4.930714 5.612926 5.814865 6.604818 23 H 4.104682 4.105408 4.816038 5.346540 5.642854 16 17 18 19 20 16 C 0.000000 17 H 1.105694 0.000000 18 H 1.111289 1.762855 0.000000 19 O 3.864475 4.007111 4.804338 0.000000 20 O 4.304198 4.630845 5.326930 2.328501 0.000000 21 C 4.639427 4.964499 5.599119 1.453080 1.453038 22 H 5.613075 5.814609 6.605214 2.074608 2.074575 23 H 4.816213 5.346369 5.643402 2.083333 2.083351 21 22 23 21 C 0.000000 22 H 1.097154 0.000000 23 H 1.097857 1.865073 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 0.600470 -0.704395 1.452375 2 6 0 0.990940 -1.356735 0.290705 3 6 0 0.989996 1.356575 0.291179 4 6 0 0.600061 0.703536 1.452697 5 1 0 0.138792 -1.250136 2.269970 6 1 0 0.138156 1.248670 2.270553 7 6 0 -0.622438 -0.699464 -0.956085 8 1 0 -0.294974 -1.413961 -1.686876 9 6 0 -0.622395 0.699899 -0.955596 10 1 0 -0.295451 1.414693 -1.686384 11 1 0 0.835411 2.429969 0.189406 12 1 0 0.836668 -2.430085 0.188242 13 6 0 2.080868 0.771713 -0.573918 14 1 0 2.018576 1.157775 -1.608142 15 1 0 3.054216 1.137392 -0.181701 16 6 0 2.081166 -0.770849 -0.574443 17 1 0 2.018528 -1.156228 -1.608908 18 1 0 3.054854 -1.136423 -0.182972 19 8 0 -1.749013 -1.164315 -0.244172 20 8 0 -1.749280 1.164186 -0.243615 21 6 0 -2.403903 -0.000250 0.328117 22 1 0 -3.449464 -0.000288 -0.004371 23 1 0 -2.237561 -0.000533 1.413299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533827 1.0814969 0.9943465 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 658.6137719155 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= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485126042 A.U. after 15 cycles NFock= 15 Conv=0.35D-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= 1.21D-01 1.28D-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= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.77D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 387 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 -- -19.16392 -19.16389 -10.28645 -10.24269 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27335 -0.19884 Alpha occ. eigenvalues -- -0.18688 Alpha virt. eigenvalues -- 0.00594 0.01909 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13654 0.14144 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30903 0.31325 0.32775 0.36081 0.43472 Alpha virt. eigenvalues -- 0.46752 0.47745 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58341 0.60442 0.64146 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72662 0.74490 0.77439 Alpha virt. eigenvalues -- 0.77590 0.80106 0.81625 0.83723 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84877 0.86325 0.86489 0.88052 Alpha virt. eigenvalues -- 0.88422 0.89238 0.89326 0.90782 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96255 0.98253 1.02986 Alpha virt. eigenvalues -- 1.06447 1.08628 1.12204 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22470 1.23181 1.24550 1.29743 Alpha virt. eigenvalues -- 1.34489 1.37464 1.43128 1.44015 1.46358 Alpha virt. eigenvalues -- 1.47636 1.48047 1.54391 1.58080 1.63310 Alpha virt. eigenvalues -- 1.65284 1.65749 1.71052 1.72674 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78710 1.85414 1.86716 1.89050 Alpha virt. eigenvalues -- 1.90428 1.93704 1.97113 1.98523 1.99434 Alpha virt. eigenvalues -- 2.01702 2.02780 2.02908 2.07052 2.09498 Alpha virt. eigenvalues -- 2.12023 2.15211 2.17245 2.19875 2.24159 Alpha virt. eigenvalues -- 2.24888 2.28819 2.29747 2.31931 2.32815 Alpha virt. eigenvalues -- 2.36715 2.40700 2.41053 2.44797 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51509 2.54844 2.59471 2.63288 Alpha virt. eigenvalues -- 2.65853 2.68554 2.69545 2.70090 2.73518 Alpha virt. eigenvalues -- 2.75550 2.83975 2.85337 2.86959 2.93929 Alpha virt. eigenvalues -- 3.12534 3.13296 4.01602 4.11849 4.15139 Alpha virt. eigenvalues -- 4.24723 4.28718 4.39001 4.42133 4.46476 Alpha virt. eigenvalues -- 4.52192 4.64574 4.89271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882487 0.527995 -0.040475 0.551413 0.368950 -0.050663 2 C 0.527995 5.034149 -0.023542 -0.040495 -0.050517 0.005936 3 C -0.040475 -0.023542 5.034274 0.527872 0.005937 -0.050515 4 C 0.551413 -0.040495 0.527872 4.882801 -0.050676 0.368955 5 H 0.368950 -0.050517 0.005937 -0.050676 0.612712 -0.007234 6 H -0.050663 0.005936 -0.050515 0.368955 -0.007234 0.612691 7 C -0.021669 0.159129 -0.012665 -0.036109 0.000659 0.000523 8 H 0.000167 -0.034829 0.002270 0.001387 -0.000176 0.000013 9 C -0.036054 -0.012641 0.159243 -0.021739 0.000524 0.000657 10 H 0.001385 0.002269 -0.034872 0.000176 0.000013 -0.000176 11 H 0.006848 0.000279 0.361977 -0.036893 -0.000140 -0.007363 12 H -0.036894 0.361984 0.000278 0.006848 -0.007364 -0.000140 13 C -0.029295 -0.038525 0.365855 -0.024934 -0.000132 0.005175 14 H 0.000770 0.002023 -0.039157 0.004052 0.000015 -0.000175 15 H 0.002368 0.002068 -0.033016 -0.006294 0.000005 -0.000024 16 C -0.024940 0.365944 -0.038501 -0.029309 0.005176 -0.000131 17 H 0.004049 -0.039164 0.002017 0.000771 -0.000175 0.000015 18 H -0.006288 -0.033034 0.002076 0.002364 -0.000024 0.000005 19 O 0.003094 -0.032973 -0.000168 0.002963 0.000093 -0.000046 20 O 0.002947 -0.000164 -0.033011 0.003097 -0.000046 0.000096 21 C -0.000112 0.000365 0.000364 -0.000107 -0.000235 -0.000235 22 H 0.000461 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 23 H -0.000761 0.001402 0.001405 -0.000765 0.001128 0.001128 7 8 9 10 11 12 1 C -0.021669 0.000167 -0.036054 0.001385 0.006848 -0.036894 2 C 0.159129 -0.034829 -0.012641 0.002269 0.000279 0.361984 3 C -0.012665 0.002270 0.159243 -0.034872 0.361977 0.000278 4 C -0.036109 0.001387 -0.021739 0.000176 -0.036893 0.006848 5 H 0.000659 -0.000176 0.000524 0.000013 -0.000140 -0.007364 6 H 0.000523 0.000013 0.000657 -0.000176 -0.007363 -0.000140 7 C 4.931966 0.367980 0.471421 -0.040667 0.001641 -0.014489 8 H 0.367980 0.562666 -0.040679 -0.001620 -0.000062 -0.000543 9 C 0.471421 -0.040679 4.932095 0.367974 -0.014516 0.001637 10 H -0.040667 -0.001620 0.367974 0.562718 -0.000548 -0.000062 11 H 0.001641 -0.000062 -0.014516 -0.000548 0.607345 -0.000004 12 H -0.014489 -0.000543 0.001637 -0.000062 -0.000004 0.607346 13 C -0.012997 0.000144 -0.025196 -0.002546 -0.051153 0.005494 14 H 0.000642 -0.000586 -0.006423 0.008627 -0.001366 -0.000179 15 H 0.000493 0.000025 0.002913 -0.000344 -0.000899 -0.000119 16 C -0.025114 -0.002551 -0.012980 0.000141 0.005494 -0.051169 17 H -0.006435 0.008631 0.000641 -0.000587 -0.000179 -0.001366 18 H 0.002910 -0.000344 0.000494 0.000025 -0.000119 -0.000898 19 O 0.226612 -0.034810 -0.036304 0.002058 -0.000020 0.001670 20 O -0.036302 0.002058 0.226583 -0.034811 0.001672 -0.000020 21 C -0.053333 0.005553 -0.053344 0.005551 -0.000118 -0.000118 22 H 0.004154 0.000066 0.004161 0.000066 0.000001 0.000001 23 H 0.003753 -0.000344 0.003745 -0.000345 -0.000006 -0.000006 13 14 15 16 17 18 1 C -0.029295 0.000770 0.002368 -0.024940 0.004049 -0.006288 2 C -0.038525 0.002023 0.002068 0.365944 -0.039164 -0.033034 3 C 0.365855 -0.039157 -0.033016 -0.038501 0.002017 0.002076 4 C -0.024934 0.004052 -0.006294 -0.029309 0.000771 0.002364 5 H -0.000132 0.000015 0.000005 0.005176 -0.000175 -0.000024 6 H 0.005175 -0.000175 -0.000024 -0.000131 0.000015 0.000005 7 C -0.012997 0.000642 0.000493 -0.025114 -0.006435 0.002910 8 H 0.000144 -0.000586 0.000025 -0.002551 0.008631 -0.000344 9 C -0.025196 -0.006423 0.002913 -0.012980 0.000641 0.000494 10 H -0.002546 0.008627 -0.000344 0.000141 -0.000587 0.000025 11 H -0.051153 -0.001366 -0.000899 0.005494 -0.000179 -0.000119 12 H 0.005494 -0.000179 -0.000119 -0.051169 -0.001366 -0.000898 13 C 5.086145 0.359015 0.363278 0.334349 -0.030674 -0.035445 14 H 0.359015 0.627257 -0.042675 -0.030680 -0.012256 0.004904 15 H 0.363278 -0.042675 0.608926 -0.035432 0.004906 -0.011027 16 C 0.334349 -0.030680 -0.035432 5.086001 0.359018 0.363291 17 H -0.030674 -0.012256 0.004906 0.359018 0.627284 -0.042690 18 H -0.035445 0.004904 -0.011027 0.363291 -0.042690 0.608957 19 O 0.000257 -0.000005 -0.000001 0.000864 0.000187 -0.000042 20 O 0.000868 0.000186 -0.000042 0.000256 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 19 20 21 22 23 1 C 0.003094 0.002947 -0.000112 0.000461 -0.000761 2 C -0.032973 -0.000164 0.000365 -0.000134 0.001402 3 C -0.000168 -0.033011 0.000364 -0.000134 0.001405 4 C 0.002963 0.003097 -0.000107 0.000462 -0.000765 5 H 0.000093 -0.000046 -0.000235 -0.000005 0.001128 6 H -0.000046 0.000096 -0.000235 -0.000005 0.001128 7 C 0.226612 -0.036302 -0.053333 0.004154 0.003753 8 H -0.034810 0.002058 0.005553 0.000066 -0.000344 9 C -0.036304 0.226583 -0.053344 0.004161 0.003745 10 H 0.002058 -0.034811 0.005551 0.000066 -0.000345 11 H -0.000020 0.001672 -0.000118 0.000001 -0.000006 12 H 0.001670 -0.000020 -0.000118 0.000001 -0.000006 13 C 0.000257 0.000868 -0.000034 0.000005 -0.000039 14 H -0.000005 0.000186 -0.000011 0.000000 -0.000003 15 H -0.000001 -0.000042 0.000001 0.000000 0.000002 16 C 0.000864 0.000256 -0.000034 0.000005 -0.000039 17 H 0.000187 -0.000005 -0.000011 0.000000 -0.000003 18 H -0.000042 -0.000001 0.000001 0.000000 0.000002 19 O 8.234580 -0.040875 0.250617 -0.037539 -0.044660 20 O -0.040875 8.234661 0.250662 -0.037548 -0.044660 21 C 0.250617 0.250662 4.669257 0.355660 0.361530 22 H -0.037539 -0.037548 0.355660 0.620095 -0.059681 23 H -0.044660 -0.044660 0.361530 -0.059681 0.626094 Mulliken charges: 1 1 C -0.105785 2 C -0.157524 3 C -0.157511 4 C -0.105841 5 H 0.121512 6 H 0.121513 7 C 0.087897 8 H 0.165583 9 C 0.087791 10 H 0.165574 11 H 0.128129 12 H 0.128112 13 C -0.269614 14 H 0.126025 15 H 0.144887 16 C -0.269658 17 H 0.126024 18 H 0.144882 19 O -0.495552 20 O -0.495602 21 C 0.208129 22 H 0.149907 23 H 0.151122 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015727 2 C -0.029412 3 C -0.029382 4 C 0.015671 7 C 0.253480 9 C 0.253365 13 C 0.001298 16 C 0.001248 19 O -0.495552 20 O -0.495602 21 C 0.509159 APT charges: 1 1 C -0.497346 2 C -0.482074 3 C -0.482174 4 C -0.497434 5 H 0.489234 6 H 0.489222 7 C -0.353667 8 H 0.483190 9 C -0.353790 10 H 0.483260 11 H 0.466486 12 H 0.466483 13 C -0.945914 14 H 0.407838 15 H 0.558093 16 C -0.945914 17 H 0.407724 18 H 0.558168 19 O -0.332947 20 O -0.333086 21 C -0.524155 22 H 0.634350 23 H 0.304454 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008113 2 C -0.015591 3 C -0.015688 4 C -0.008212 7 C 0.129523 9 C 0.129470 13 C 0.020017 16 C 0.019979 19 O -0.332947 20 O -0.333086 21 C 0.414649 Electronic spatial extent (au): = 1410.8408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4378 Y= 0.0000 Z= -0.6646 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6258 YY= -66.2826 ZZ= -62.7798 XY= 0.0016 XZ= -3.8729 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0631 YY= -1.7198 ZZ= 1.7830 XY= 0.0016 XZ= -3.8729 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3723 YYY= 0.0015 ZZZ= -3.1512 XYY= 4.3864 XXY= -0.0049 XXZ= 2.3017 XZZ= -9.8002 YZZ= -0.0023 YYZ= -2.9587 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6528 YYYY= -455.1731 ZZZZ= -374.2013 XXXY= 0.0189 XXXZ= -9.5830 YYYX= -0.0044 YYYZ= -0.0014 ZZZX= -10.5875 ZZZY= 0.0009 XXYY= -266.3677 XXZZ= -239.5753 YYZZ= -133.2981 XXYZ= 0.0000 YYXZ= -2.6225 ZZXY= 0.0002 N-N= 6.586137719155D+02 E-N=-2.482296675637D+03 KE= 4.957892471347D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.800 -0.012 173.580 16.431 0.015 165.684 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 0.004953921 0.015265440 0.013707565 2 6 -0.011033403 0.001659579 -0.018290436 3 6 -0.011022428 -0.001649099 -0.018288331 4 6 0.004975251 -0.015261496 0.013701093 5 1 -0.001473701 -0.000386826 -0.000141522 6 1 -0.001479134 0.000386453 -0.000137622 7 6 -0.004272673 -0.014668274 0.020504110 8 1 -0.000365410 0.003911182 -0.011780956 9 6 -0.004280164 0.014664642 0.020501588 10 1 -0.000361021 -0.003917541 -0.011768274 11 1 0.001653552 0.000148967 0.003612906 12 1 0.001653734 -0.000164562 0.003615709 13 6 0.014055033 0.008928004 -0.000089002 14 1 -0.000769779 0.000221803 0.004952065 15 1 -0.005671000 -0.002517783 -0.003754991 16 6 0.014056178 -0.008918276 -0.000111427 17 1 -0.000764034 -0.000226169 0.004954355 18 1 -0.005669053 0.002519061 -0.003751340 19 8 -0.004001972 0.018075961 -0.000470875 20 8 -0.003996539 -0.018077687 -0.000478407 21 6 0.022875604 0.000009995 -0.021290500 22 1 -0.000565116 -0.000002446 0.007630903 23 1 -0.008497847 -0.000000925 -0.002826613 ------------------------------------------------------------------- Cartesian Forces: Max 0.022875604 RMS 0.009303123 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015475721 RMS 0.003592321 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 --- -0.04161 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02300 Eigenvalues --- 0.02372 0.02530 0.02905 0.03346 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07206 0.07279 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14579 0.18653 0.19124 Eigenvalues --- 0.23562 0.25505 0.25894 0.26152 0.28653 Eigenvalues --- 0.29815 0.29994 0.30414 0.31515 0.31910 Eigenvalues --- 0.32178 0.32741 0.33971 0.35270 0.35275 Eigenvalues --- 0.35974 0.36063 0.37419 0.38794 0.39131 Eigenvalues --- 0.41541 0.41730 0.43883 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55205 -0.55171 0.18631 -0.18631 -0.14237 D63 R13 D33 D3 D34 1 0.14230 0.13195 -0.12185 0.12180 -0.12043 RFO step: Lambda0=4.234514644D-03 Lambda=-1.19705367D-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)= 0.03929411 RMS(Int)= 0.00049633 Iteration 2 RMS(Cart)= 0.00048844 RMS(Int)= 0.00016076 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62358 0.01192 0.00000 -0.00451 -0.00465 2.61894 R2 2.66060 -0.01158 0.00000 0.00281 0.00252 2.66312 R3 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R4 4.04837 0.00082 0.00000 0.18349 0.18361 4.23198 R5 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R6 2.85363 0.00362 0.00000 0.00566 0.00561 2.85924 R7 2.62368 0.01192 0.00000 -0.00455 -0.00469 2.61900 R8 4.04661 0.00082 0.00000 0.18380 0.18393 4.23053 R9 2.05835 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R10 2.85371 0.00361 0.00000 0.00562 0.00557 2.85928 R11 2.05226 0.00072 0.00000 0.00193 0.00193 2.05419 R12 2.02809 0.00531 0.00000 0.00888 0.00888 2.03696 R13 2.64441 0.00250 0.00000 -0.02291 -0.02275 2.62167 R14 2.66718 -0.00892 0.00000 -0.03073 -0.03081 2.63637 R15 2.02816 0.00529 0.00000 0.00884 0.00884 2.03700 R16 2.66736 -0.00892 0.00000 -0.03078 -0.03087 2.63649 R17 2.08945 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R18 2.10003 -0.00712 0.00000 -0.01744 -0.01744 2.08259 R19 2.91502 0.00339 0.00000 0.01877 0.01865 2.93367 R20 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07930 R21 2.10003 -0.00712 0.00000 -0.01744 -0.01744 2.08259 R22 2.74592 -0.01547 0.00000 -0.04366 -0.04346 2.70247 R23 2.74584 -0.01548 0.00000 -0.04364 -0.04344 2.70241 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 A1 2.06025 -0.00029 0.00000 0.00497 0.00481 2.06506 A2 2.10990 -0.00011 0.00000 -0.00751 -0.00759 2.10231 A3 2.09696 0.00015 0.00000 -0.00216 -0.00228 2.09468 A4 1.70217 0.00252 0.00000 0.00318 0.00320 1.70537 A5 2.09660 -0.00076 0.00000 -0.00754 -0.00769 2.08891 A6 2.09454 0.00006 0.00000 0.00585 0.00600 2.10055 A7 1.71219 0.00002 0.00000 0.00313 0.00332 1.71551 A8 1.66217 0.00102 0.00000 -0.01264 -0.01281 1.64937 A9 2.01606 -0.00078 0.00000 0.00427 0.00426 2.02032 A10 1.70255 0.00252 0.00000 0.00312 0.00313 1.70569 A11 2.09650 -0.00076 0.00000 -0.00751 -0.00765 2.08885 A12 2.09436 0.00006 0.00000 0.00589 0.00604 2.10040 A13 1.71221 0.00002 0.00000 0.00307 0.00326 1.71546 A14 1.66254 0.00102 0.00000 -0.01270 -0.01286 1.64968 A15 2.01602 -0.00078 0.00000 0.00428 0.00427 2.02029 A16 2.06018 -0.00030 0.00000 0.00497 0.00481 2.06499 A17 2.09700 0.00015 0.00000 -0.00218 -0.00230 2.09471 A18 2.10991 -0.00011 0.00000 -0.00749 -0.00757 2.10234 A19 1.53304 0.00226 0.00000 0.00130 0.00046 1.53350 A20 1.88239 -0.00062 0.00000 -0.00883 -0.00862 1.87378 A21 1.77881 0.00559 0.00000 0.01674 0.01666 1.79547 A22 2.29960 -0.00319 0.00000 -0.03809 -0.03818 2.26143 A23 1.94738 0.00302 0.00000 0.03833 0.03845 1.98583 A24 1.90625 -0.00306 0.00000 -0.00137 -0.00145 1.90480 A25 1.88272 -0.00061 0.00000 -0.00887 -0.00865 1.87407 A26 1.53362 0.00226 0.00000 0.00117 0.00033 1.53395 A27 1.77888 0.00559 0.00000 0.01669 0.01661 1.79549 A28 2.29933 -0.00319 0.00000 -0.03803 -0.03812 2.26122 A29 1.90613 -0.00307 0.00000 -0.00135 -0.00143 1.90470 A30 1.94721 0.00302 0.00000 0.03836 0.03849 1.98570 A31 1.93897 -0.00149 0.00000 -0.00834 -0.00827 1.93070 A32 1.87872 0.00169 0.00000 0.00318 0.00324 1.88196 A33 1.96886 -0.00150 0.00000 -0.00029 -0.00049 1.96837 A34 1.83856 -0.00054 0.00000 -0.00057 -0.00060 1.83797 A35 1.92714 0.00171 0.00000 0.00917 0.00916 1.93630 A36 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A37 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A38 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A39 1.87876 0.00170 0.00000 0.00320 0.00325 1.88201 A40 1.92714 0.00171 0.00000 0.00918 0.00917 1.93631 A41 1.90605 0.00022 0.00000 -0.00332 -0.00318 1.90288 A42 1.83854 -0.00054 0.00000 -0.00058 -0.00060 1.83793 A43 1.86978 0.00120 0.00000 -0.00281 -0.00282 1.86696 A44 1.86978 0.00120 0.00000 -0.00280 -0.00281 1.86697 A45 1.85873 0.00364 0.00000 0.01215 0.01205 1.87078 A46 1.88611 0.00076 0.00000 0.01878 0.01839 1.90450 A47 1.89738 0.00171 0.00000 0.01534 0.01503 1.91241 A48 1.88612 0.00076 0.00000 0.01878 0.01839 1.90451 A49 1.89745 0.00171 0.00000 0.01533 0.01502 1.91247 A50 2.03078 -0.00764 0.00000 -0.07373 -0.07365 1.95713 D1 -1.13611 0.00078 0.00000 -0.00663 -0.00643 -1.14254 D2 -2.95033 -0.00061 0.00000 -0.01025 -0.01020 -2.96053 D3 0.61832 0.00355 0.00000 -0.01818 -0.01815 0.60018 D4 1.81404 -0.00074 0.00000 -0.03449 -0.03433 1.77971 D5 -0.00018 -0.00214 0.00000 -0.03811 -0.03811 -0.03829 D6 -2.71471 0.00202 0.00000 -0.04604 -0.04605 -2.76076 D7 0.00016 0.00000 0.00000 -0.00004 -0.00004 0.00012 D8 2.95171 -0.00154 0.00000 -0.02832 -0.02845 2.92327 D9 -2.95147 0.00154 0.00000 0.02823 0.02835 -2.92311 D10 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D11 -2.95424 -0.00331 0.00000 -0.04666 -0.04661 -3.00084 D12 0.99942 -0.00063 0.00000 -0.00378 -0.00367 0.99574 D13 -1.00643 0.00050 0.00000 -0.00646 -0.00622 -1.01266 D14 -0.82463 -0.00347 0.00000 -0.05293 -0.05297 -0.87760 D15 3.12903 -0.00079 0.00000 -0.01006 -0.01004 3.11898 D16 1.12318 0.00034 0.00000 -0.01273 -0.01259 1.11059 D17 1.21283 -0.00406 0.00000 -0.05060 -0.05067 1.16216 D18 -1.11670 -0.00138 0.00000 -0.00773 -0.00774 -1.12444 D19 -3.12255 -0.00025 0.00000 -0.01041 -0.01029 -3.13284 D20 -0.58821 -0.00301 0.00000 0.01890 0.01882 -0.56939 D21 -2.76287 -0.00298 0.00000 0.01346 0.01350 -2.74937 D22 1.51580 -0.00251 0.00000 0.01673 0.01674 1.53254 D23 1.18888 0.00059 0.00000 0.01620 0.01600 1.20487 D24 -0.98578 0.00062 0.00000 0.01076 0.01067 -0.97511 D25 -2.99029 0.00109 0.00000 0.01403 0.01391 -2.97638 D26 2.96157 0.00098 0.00000 0.01414 0.01402 2.97560 D27 0.78692 0.00101 0.00000 0.00870 0.00870 0.79561 D28 -1.21760 0.00147 0.00000 0.01197 0.01194 -1.20566 D29 1.13629 -0.00079 0.00000 0.00660 0.00639 1.14268 D30 -1.81380 0.00074 0.00000 0.03448 0.03432 -1.77948 D31 2.95074 0.00061 0.00000 0.01011 0.01006 2.96080 D32 0.00065 0.00214 0.00000 0.03799 0.03799 0.03864 D33 -0.61877 -0.00355 0.00000 0.01824 0.01821 -0.60056 D34 2.71433 -0.00202 0.00000 0.04613 0.04614 2.76047 D35 -0.99922 0.00063 0.00000 0.00377 0.00367 -0.99556 D36 2.95440 0.00331 0.00000 0.04666 0.04661 3.00102 D37 1.00664 -0.00050 0.00000 0.00645 0.00621 1.01285 D38 -3.12883 0.00079 0.00000 0.01004 0.01003 -3.11881 D39 0.82479 0.00347 0.00000 0.05293 0.05298 0.87777 D40 -1.12297 -0.00034 0.00000 0.01272 0.01258 -1.11039 D41 1.11686 0.00138 0.00000 0.00773 0.00774 1.12460 D42 -1.21270 0.00406 0.00000 0.05062 0.05069 -1.16201 D43 3.12273 0.00025 0.00000 0.01041 0.01029 3.13301 D44 2.76365 0.00298 0.00000 -0.01353 -0.01357 2.75009 D45 -1.51499 0.00251 0.00000 -0.01680 -0.01681 -1.53180 D46 0.58897 0.00301 0.00000 -0.01896 -0.01888 0.57009 D47 0.98593 -0.00062 0.00000 -0.01072 -0.01064 0.97529 D48 2.99047 -0.00109 0.00000 -0.01400 -0.01388 2.97659 D49 -1.18875 -0.00059 0.00000 -0.01616 -0.01595 -1.20470 D50 -0.78696 -0.00101 0.00000 -0.00857 -0.00857 -0.79553 D51 1.21758 -0.00147 0.00000 -0.01184 -0.01181 1.20577 D52 -2.96164 -0.00097 0.00000 -0.01400 -0.01388 -2.97552 D53 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D54 1.80828 0.00091 0.00000 -0.02797 -0.02764 1.78064 D55 -1.92021 -0.00473 0.00000 -0.01438 -0.01433 -1.93454 D56 -1.80751 -0.00091 0.00000 0.02774 0.02741 -1.78009 D57 0.00090 0.00000 0.00000 -0.00023 -0.00023 0.00067 D58 2.55559 -0.00565 0.00000 0.01336 0.01308 2.56868 D59 1.91979 0.00473 0.00000 0.01444 0.01439 1.93418 D60 -2.55500 0.00564 0.00000 -0.01353 -0.01325 -2.56824 D61 -0.00030 0.00000 0.00000 0.00006 0.00006 -0.00024 D62 1.89195 0.00059 0.00000 0.01089 0.01097 1.90292 D63 -2.77845 0.00602 0.00000 0.02782 0.02791 -2.75053 D64 -0.09628 -0.00019 0.00000 0.01342 0.01332 -0.08296 D65 -1.89182 -0.00059 0.00000 -0.01094 -0.01102 -1.90284 D66 0.09675 0.00019 0.00000 -0.01352 -0.01342 0.08333 D67 2.77794 -0.00602 0.00000 -0.02773 -0.02782 2.75013 D68 -0.00044 0.00000 0.00000 0.00003 0.00003 -0.00041 D69 2.18066 -0.00176 0.00000 -0.00408 -0.00415 2.17650 D70 -2.08877 -0.00132 0.00000 -0.00153 -0.00157 -2.09034 D71 -2.18157 0.00176 0.00000 0.00415 0.00423 -2.17735 D72 -0.00048 0.00000 0.00000 0.00004 0.00004 -0.00044 D73 2.01328 0.00044 0.00000 0.00259 0.00262 2.01590 D74 2.08782 0.00132 0.00000 0.00160 0.00164 2.08946 D75 -2.01427 -0.00044 0.00000 -0.00252 -0.00255 -2.01682 D76 -0.00051 0.00000 0.00000 0.00003 0.00003 -0.00048 D77 0.15259 0.00084 0.00000 -0.02006 -0.02007 0.13252 D78 2.17544 0.00393 0.00000 0.01702 0.01729 2.19273 D79 -1.88906 -0.00396 0.00000 -0.05219 -0.05241 -1.94147 D80 -0.15276 -0.00084 0.00000 0.02010 0.02011 -0.13266 D81 -2.17562 -0.00393 0.00000 -0.01698 -0.01725 -2.19287 D82 1.88883 0.00396 0.00000 0.05223 0.05245 1.94128 Item Value Threshold Converged? Maximum Force 0.015476 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190869 0.001800 NO RMS Displacement 0.039250 0.001200 NO Predicted change in Energy=-3.994617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482959 0.217695 0.033093 2 6 0 -1.107197 -0.439366 -1.127830 3 6 0 -1.108058 2.284715 -1.127285 4 6 0 -1.483343 1.626958 0.033435 5 1 0 -1.959688 -0.326420 0.844456 6 1 0 -1.960333 2.170438 0.845062 7 6 0 -2.812119 0.229261 -2.416783 8 1 0 -2.459530 -0.457153 -3.169391 9 6 0 -2.812102 1.616587 -2.416327 10 1 0 -2.459931 2.303324 -3.168862 11 1 0 -1.259946 3.359644 -1.211040 12 1 0 -1.258717 -1.514290 -1.212209 13 6 0 -0.041465 1.699395 -2.026814 14 1 0 -0.138419 2.093013 -3.049729 15 1 0 0.936738 2.058726 -1.668299 16 6 0 -0.041192 0.146963 -2.027365 17 1 0 -0.138457 -0.245976 -3.050516 18 1 0 0.937312 -0.212274 -1.669569 19 8 0 -3.928907 -0.228311 -1.716973 20 8 0 -3.929134 2.073618 -1.716421 21 6 0 -4.581455 0.922478 -1.173830 22 1 0 -5.633279 0.922450 -1.490207 23 1 0 -4.478336 0.922190 -0.081860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385881 0.000000 3 C 2.399917 2.724081 0.000000 4 C 1.409263 2.399941 1.385913 0.000000 5 H 1.087033 2.151606 3.380986 2.168028 0.000000 6 H 2.168038 3.381009 2.151648 1.087028 2.496858 7 C 2.787238 2.239468 2.965050 3.118136 3.416299 8 H 3.415408 2.448895 3.676209 3.943926 4.046961 9 C 3.118201 2.965444 2.238703 2.786941 3.890320 10 H 3.944216 3.676690 2.448662 3.415538 4.824160 11 H 3.386657 3.802989 1.088833 2.144953 4.278057 12 H 2.144955 1.088825 3.802940 3.386669 2.476341 13 C 2.918314 2.553087 1.513067 2.515727 4.003460 14 H 3.850766 3.323427 2.161652 3.395869 4.933088 15 H 3.484116 3.272650 2.127194 2.989835 4.515766 16 C 2.515786 1.513047 2.553102 2.918403 3.485982 17 H 3.395779 2.161614 3.323152 3.850630 4.300483 18 H 2.990258 2.127221 3.273005 3.484619 3.837442 19 O 3.040446 2.890273 3.823640 3.533657 3.232393 20 O 3.533981 3.824245 2.889656 3.040295 4.024548 21 C 3.399126 3.731916 3.731265 3.398835 3.536507 22 H 4.476861 4.740388 4.739737 4.476582 4.528311 23 H 3.079255 3.783181 3.782613 3.078957 2.959844 6 7 8 9 10 6 H 0.000000 7 C 3.890160 0.000000 8 H 4.823822 1.077915 0.000000 9 C 3.415980 1.387325 2.234235 0.000000 10 H 4.047079 2.234143 2.760477 1.077934 0.000000 11 H 2.476351 3.696262 4.454444 2.626814 2.527616 12 H 4.278066 2.627552 2.527855 3.696660 4.454838 13 C 3.485916 3.160679 3.435581 2.799107 2.741894 14 H 4.300555 3.320069 3.450394 2.788684 2.334061 15 H 3.836989 4.238054 4.485261 3.848224 3.721409 16 C 4.003547 2.799367 2.741813 3.160542 3.435580 17 H 4.932932 2.788536 2.333690 3.319594 3.449953 18 H 4.516308 3.848573 3.721286 4.237981 4.485240 19 O 4.024090 1.395107 2.078690 2.267156 3.267269 20 O 3.232143 2.267130 3.267362 1.395173 2.078679 21 C 3.536044 2.270690 3.223074 2.270726 3.223003 22 H 4.527857 3.049263 3.846511 3.049355 3.846405 23 H 2.959332 2.950982 3.938401 2.950976 3.938410 11 12 13 14 15 11 H 0.000000 12 H 4.873934 0.000000 13 C 2.215086 3.531721 0.000000 14 H 2.498590 4.200498 1.100314 0.000000 15 H 2.593625 4.218351 1.102059 1.750854 0.000000 16 C 3.531722 2.215086 1.552432 2.200408 2.177180 17 H 4.200226 2.498594 2.200418 2.338989 2.894516 18 H 4.218624 2.593640 2.177179 2.894199 2.271001 19 O 4.500304 3.006401 4.350201 4.640321 5.376561 20 O 3.005634 4.500937 3.917952 4.018408 4.866132 21 C 4.119901 4.120667 4.684302 4.962833 5.655617 22 H 5.014369 5.015156 5.670976 5.830593 6.669930 23 H 4.192167 4.192859 4.906395 5.386460 5.755999 16 17 18 19 20 16 C 0.000000 17 H 1.100318 0.000000 18 H 1.102061 1.750837 0.000000 19 O 3.918099 4.018228 4.866477 0.000000 20 O 4.350261 4.639995 5.376783 2.301928 0.000000 21 C 4.684435 4.962606 5.655989 1.430083 1.430052 22 H 5.671099 5.830339 6.670266 2.068951 2.068930 23 H 4.906547 5.386285 5.756481 2.073431 2.073451 21 22 23 21 C 0.000000 22 H 1.098376 0.000000 23 H 1.096828 1.821356 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 0.700325 -0.704961 1.465430 2 6 0 1.042579 -1.362105 0.294238 3 6 0 1.041796 1.361976 0.294632 4 6 0 0.699983 0.704302 1.465693 5 1 0 0.247081 -1.249013 2.290184 6 1 0 0.246508 1.247845 2.290648 7 6 0 -0.698639 -0.693519 -0.945267 8 1 0 -0.367824 -1.379989 -1.707645 9 6 0 -0.698578 0.693807 -0.944900 10 1 0 -0.368148 1.380487 -1.707283 11 1 0 0.887589 2.436903 0.215203 12 1 0 0.888675 -2.437031 0.214314 13 6 0 2.082103 0.776573 -0.635117 14 1 0 1.955823 1.170128 -1.654852 15 1 0 3.070207 1.135903 -0.304864 16 6 0 2.082326 -0.775859 -0.635576 17 1 0 1.955710 -1.168861 -1.655486 18 1 0 3.070693 -1.135097 -0.306004 19 8 0 -1.794880 -1.151019 -0.213645 20 8 0 -1.795040 1.150909 -0.213235 21 6 0 -2.431536 -0.000180 0.347939 22 1 0 -3.492012 -0.000202 0.061897 23 1 0 -2.297101 -0.000401 1.436497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376744 1.0405097 0.9660255 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 653.9250679880 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000033 -0.013847 0.000011 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121836 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002924624 0.004718702 0.004943065 2 6 -0.004635199 0.000733817 -0.006829122 3 6 -0.004625212 -0.000727146 -0.006823491 4 6 0.002930509 -0.004718424 0.004941510 5 1 -0.000906108 -0.000056951 -0.000292259 6 1 -0.000908528 0.000056600 -0.000291713 7 6 -0.000423696 -0.006656522 0.006978417 8 1 -0.000163965 0.002436759 -0.004646760 9 6 -0.000437651 0.006652688 0.006971981 10 1 -0.000156781 -0.002438029 -0.004640987 11 1 0.000907741 0.000170497 0.001929408 12 1 0.000909759 -0.000175389 0.001931928 13 6 0.004733470 0.002886576 0.000223500 14 1 -0.000435017 0.000034859 0.001385663 15 1 -0.001482730 -0.000608522 -0.001115429 16 6 0.004733360 -0.002884138 0.000217356 17 1 -0.000432597 -0.000035936 0.001386175 18 1 -0.001482440 0.000608723 -0.001113897 19 8 -0.001795450 0.004441838 -0.000190382 20 8 -0.001794642 -0.004441853 -0.000190559 21 6 0.005976230 0.000002766 -0.006596246 22 1 -0.000466702 -0.000000822 0.002494790 23 1 -0.002968975 -0.000000092 -0.000672948 ------------------------------------------------------------------- Cartesian Forces: Max 0.006978417 RMS 0.003217429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003899202 RMS 0.001177132 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 --- -0.04020 0.00021 0.00190 0.00250 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 --- 0.03607 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07205 0.07279 0.07504 Eigenvalues --- 0.07639 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09552 0.10090 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12698 0.14576 0.18650 0.19103 Eigenvalues --- 0.23560 0.25517 0.25894 0.26145 0.28658 Eigenvalues --- 0.29814 0.29992 0.30415 0.31514 0.31910 Eigenvalues --- 0.32139 0.32741 0.33971 0.35270 0.35275 Eigenvalues --- 0.35973 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41538 0.41746 0.43863 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55920 -0.55890 -0.17957 0.17956 -0.14574 D63 R13 D33 D3 D34 1 0.14569 0.12720 -0.11962 0.11958 -0.11608 RFO step: Lambda0=5.959299628D-04 Lambda=-2.37386335D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03508255 RMS(Int)= 0.00048835 Iteration 2 RMS(Cart)= 0.00053758 RMS(Int)= 0.00009793 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61894 0.00390 0.00000 -0.00448 -0.00453 2.61440 R2 2.66312 -0.00350 0.00000 0.00360 0.00349 2.66661 R3 2.05420 0.00021 0.00000 0.00080 0.00080 2.05500 R4 4.23198 0.00084 0.00000 0.11026 0.11029 4.34227 R5 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R6 2.85924 0.00122 0.00000 0.00300 0.00299 2.86224 R7 2.61900 0.00390 0.00000 -0.00456 -0.00461 2.61439 R8 4.23053 0.00084 0.00000 0.11153 0.11156 4.34210 R9 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R10 2.85928 0.00122 0.00000 0.00295 0.00295 2.86223 R11 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R12 2.03696 0.00164 0.00000 0.00462 0.00462 2.04158 R13 2.62167 0.00191 0.00000 -0.01001 -0.00994 2.61173 R14 2.63637 -0.00147 0.00000 -0.01134 -0.01136 2.62501 R15 2.03700 0.00164 0.00000 0.00458 0.00458 2.04158 R16 2.63649 -0.00146 0.00000 -0.01148 -0.01149 2.62500 R17 2.07929 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R18 2.08259 -0.00188 0.00000 -0.00629 -0.00629 2.07630 R19 2.93367 0.00109 0.00000 0.01025 0.01023 2.94390 R20 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R21 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R22 2.70247 -0.00360 0.00000 -0.01195 -0.01191 2.69055 R23 2.70241 -0.00360 0.00000 -0.01189 -0.01185 2.69056 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 A1 2.06506 -0.00011 0.00000 0.00316 0.00310 2.06816 A2 2.10231 -0.00008 0.00000 -0.00572 -0.00588 2.09642 A3 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09118 A4 1.70537 0.00112 0.00000 0.00252 0.00255 1.70792 A5 2.08891 -0.00032 0.00000 -0.00973 -0.00983 2.07908 A6 2.10055 -0.00011 0.00000 0.00307 0.00314 2.10368 A7 1.71551 0.00007 0.00000 0.01330 0.01338 1.72889 A8 1.64937 0.00032 0.00000 -0.00903 -0.00912 1.64025 A9 2.02032 -0.00020 0.00000 0.00404 0.00407 2.02440 A10 1.70569 0.00112 0.00000 0.00226 0.00229 1.70797 A11 2.08885 -0.00032 0.00000 -0.00966 -0.00976 2.07909 A12 2.10040 -0.00011 0.00000 0.00317 0.00323 2.10364 A13 1.71546 0.00007 0.00000 0.01323 0.01332 1.72878 A14 1.64968 0.00032 0.00000 -0.00925 -0.00933 1.64035 A15 2.02029 -0.00020 0.00000 0.00409 0.00413 2.02441 A16 2.06499 -0.00011 0.00000 0.00322 0.00316 2.06815 A17 2.09471 0.00005 0.00000 -0.00334 -0.00353 2.09117 A18 2.10234 -0.00008 0.00000 -0.00573 -0.00590 2.09644 A19 1.53350 0.00095 0.00000 0.01040 0.01005 1.54355 A20 1.87378 -0.00034 0.00000 -0.00508 -0.00501 1.86877 A21 1.79547 0.00236 0.00000 0.01211 0.01211 1.80758 A22 2.26143 -0.00151 0.00000 -0.03801 -0.03798 2.22345 A23 1.98583 0.00117 0.00000 0.02800 0.02793 2.01376 A24 1.90480 -0.00104 0.00000 0.00223 0.00209 1.90689 A25 1.87407 -0.00033 0.00000 -0.00536 -0.00530 1.86877 A26 1.53395 0.00095 0.00000 0.00997 0.00960 1.54356 A27 1.79549 0.00236 0.00000 0.01201 0.01201 1.80749 A28 2.26122 -0.00151 0.00000 -0.03778 -0.03775 2.22347 A29 1.90470 -0.00105 0.00000 0.00234 0.00221 1.90691 A30 1.98570 0.00117 0.00000 0.02811 0.02805 2.01376 A31 1.93070 -0.00058 0.00000 -0.00581 -0.00578 1.92492 A32 1.88196 0.00060 0.00000 0.00302 0.00304 1.88500 A33 1.96837 -0.00044 0.00000 0.00028 0.00020 1.96856 A34 1.83797 -0.00014 0.00000 0.00028 0.00027 1.83824 A35 1.93630 0.00054 0.00000 0.00177 0.00178 1.93807 A36 1.90288 0.00005 0.00000 0.00061 0.00065 1.90353 A37 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96855 A38 1.93067 -0.00058 0.00000 -0.00581 -0.00578 1.92489 A39 1.88201 0.00060 0.00000 0.00300 0.00302 1.88504 A40 1.93631 0.00055 0.00000 0.00177 0.00177 1.93808 A41 1.90288 0.00004 0.00000 0.00063 0.00066 1.90354 A42 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83822 A43 1.86696 0.00056 0.00000 -0.00232 -0.00276 1.86420 A44 1.86697 0.00056 0.00000 -0.00233 -0.00278 1.86419 A45 1.87078 0.00096 0.00000 0.00815 0.00776 1.87854 A46 1.90450 0.00032 0.00000 0.00998 0.00993 1.91442 A47 1.91241 0.00062 0.00000 0.00447 0.00451 1.91692 A48 1.90451 0.00032 0.00000 0.00998 0.00992 1.91443 A49 1.91247 0.00062 0.00000 0.00440 0.00444 1.91692 A50 1.95713 -0.00267 0.00000 -0.03502 -0.03501 1.92212 D1 -1.14254 0.00029 0.00000 -0.00349 -0.00340 -1.14594 D2 -2.96053 -0.00040 0.00000 -0.01806 -0.01799 -2.97852 D3 0.60018 0.00134 0.00000 -0.01189 -0.01188 0.58830 D4 1.77971 -0.00043 0.00000 -0.03396 -0.03390 1.74581 D5 -0.03829 -0.00112 0.00000 -0.04853 -0.04848 -0.08677 D6 -2.76076 0.00062 0.00000 -0.04236 -0.04237 -2.80313 D7 0.00012 0.00000 0.00000 -0.00017 -0.00017 -0.00005 D8 2.92327 -0.00073 0.00000 -0.03073 -0.03079 2.89248 D9 -2.92311 0.00073 0.00000 0.03048 0.03054 -2.89257 D10 0.00003 0.00000 0.00000 -0.00008 -0.00007 -0.00004 D11 -3.00084 -0.00161 0.00000 -0.04062 -0.04062 -3.04146 D12 0.99574 -0.00028 0.00000 -0.00275 -0.00271 0.99303 D13 -1.01266 -0.00004 0.00000 -0.00870 -0.00852 -1.02118 D14 -0.87760 -0.00164 0.00000 -0.04680 -0.04681 -0.92441 D15 3.11898 -0.00031 0.00000 -0.00893 -0.00890 3.11008 D16 1.11059 -0.00007 0.00000 -0.01487 -0.01471 1.09587 D17 1.16216 -0.00176 0.00000 -0.04235 -0.04239 1.11977 D18 -1.12444 -0.00043 0.00000 -0.00447 -0.00448 -1.12892 D19 -3.13284 -0.00019 0.00000 -0.01042 -0.01029 3.14006 D20 -0.56939 -0.00117 0.00000 0.01213 0.01210 -0.55728 D21 -2.74937 -0.00111 0.00000 0.01409 0.01409 -2.73528 D22 1.53254 -0.00098 0.00000 0.01510 0.01510 1.54764 D23 1.20487 0.00033 0.00000 0.01016 0.01011 1.21498 D24 -0.97511 0.00039 0.00000 0.01212 0.01209 -0.96302 D25 -2.97638 0.00052 0.00000 0.01314 0.01310 -2.96328 D26 2.97560 0.00053 0.00000 0.02124 0.02123 2.99683 D27 0.79561 0.00059 0.00000 0.02320 0.02322 0.81883 D28 -1.20566 0.00072 0.00000 0.02422 0.02423 -1.18143 D29 1.14268 -0.00029 0.00000 0.00344 0.00335 1.14603 D30 -1.77948 0.00043 0.00000 0.03382 0.03375 -1.74572 D31 2.96080 0.00040 0.00000 0.01778 0.01771 2.97851 D32 0.03864 0.00112 0.00000 0.04816 0.04811 0.08676 D33 -0.60056 -0.00134 0.00000 0.01222 0.01221 -0.58835 D34 2.76047 -0.00062 0.00000 0.04260 0.04261 2.80308 D35 -0.99556 0.00027 0.00000 0.00271 0.00268 -0.99288 D36 3.00102 0.00161 0.00000 0.04058 0.04057 3.04159 D37 1.01285 0.00004 0.00000 0.00863 0.00845 1.02131 D38 -3.11881 0.00030 0.00000 0.00890 0.00888 -3.10993 D39 0.87777 0.00164 0.00000 0.04676 0.04677 0.92454 D40 -1.11039 0.00007 0.00000 0.01481 0.01465 -1.09574 D41 1.12460 0.00043 0.00000 0.00444 0.00446 1.12906 D42 -1.16201 0.00176 0.00000 0.04230 0.04235 -1.11966 D43 3.13301 0.00019 0.00000 0.01036 0.01023 -3.13994 D44 2.75009 0.00111 0.00000 -0.01443 -0.01443 2.73566 D45 -1.53180 0.00098 0.00000 -0.01546 -0.01546 -1.54726 D46 0.57009 0.00117 0.00000 -0.01248 -0.01246 0.55763 D47 0.97529 -0.00039 0.00000 -0.01205 -0.01202 0.96327 D48 2.97659 -0.00051 0.00000 -0.01308 -0.01304 2.96354 D49 -1.20470 -0.00033 0.00000 -0.01010 -0.01005 -1.21475 D50 -0.79553 -0.00059 0.00000 -0.02295 -0.02297 -0.81850 D51 1.20577 -0.00072 0.00000 -0.02398 -0.02399 1.18177 D52 -2.97552 -0.00053 0.00000 -0.02100 -0.02100 -2.99652 D53 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D54 1.78064 0.00026 0.00000 -0.00975 -0.00969 1.77095 D55 -1.93454 -0.00208 0.00000 -0.01233 -0.01229 -1.94683 D56 -1.78009 -0.00026 0.00000 0.00903 0.00899 -1.77111 D57 0.00067 0.00000 0.00000 -0.00075 -0.00074 -0.00007 D58 2.56868 -0.00234 0.00000 -0.00332 -0.00333 2.56535 D59 1.93418 0.00208 0.00000 0.01258 0.01255 1.94673 D60 -2.56824 0.00234 0.00000 0.00280 0.00282 -2.56542 D61 -0.00024 0.00000 0.00000 0.00023 0.00023 0.00000 D62 1.90292 0.00032 0.00000 0.03268 0.03265 1.93557 D63 -2.75053 0.00276 0.00000 0.05699 0.05727 -2.69327 D64 -0.08296 -0.00001 0.00000 0.03172 0.03162 -0.05134 D65 -1.90284 -0.00032 0.00000 -0.03272 -0.03269 -1.93554 D66 0.08333 0.00001 0.00000 -0.03209 -0.03199 0.05134 D67 2.75013 -0.00276 0.00000 -0.05655 -0.05680 2.69333 D68 -0.00041 0.00000 0.00000 0.00018 0.00018 -0.00023 D69 2.17650 -0.00068 0.00000 -0.00593 -0.00595 2.17055 D70 -2.09034 -0.00051 0.00000 -0.00419 -0.00420 -2.09454 D71 -2.17735 0.00068 0.00000 0.00627 0.00629 -2.17105 D72 -0.00044 0.00000 0.00000 0.00017 0.00017 -0.00027 D73 2.01590 0.00017 0.00000 0.00190 0.00191 2.01782 D74 2.08946 0.00051 0.00000 0.00457 0.00458 2.09403 D75 -2.01682 -0.00017 0.00000 -0.00153 -0.00155 -2.01837 D76 -0.00048 0.00000 0.00000 0.00020 0.00020 -0.00028 D77 0.13252 0.00015 0.00000 -0.05036 -0.05036 0.08215 D78 2.19273 0.00124 0.00000 -0.02865 -0.02861 2.16412 D79 -1.94147 -0.00148 0.00000 -0.06277 -0.06276 -2.00423 D80 -0.13266 -0.00015 0.00000 0.05050 0.05050 -0.08216 D81 -2.19287 -0.00124 0.00000 0.02878 0.02874 -2.16412 D82 1.94128 0.00148 0.00000 0.06296 0.06294 2.00422 Item Value Threshold Converged? Maximum Force 0.003899 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.217592 0.001800 NO RMS Displacement 0.035058 0.001200 NO Predicted change in Energy=-9.741259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433740 0.216824 0.057093 2 6 0 -1.073954 -0.442868 -1.104538 3 6 0 -1.074473 2.288379 -1.103796 4 6 0 -1.434038 1.627936 0.057466 5 1 0 -1.926270 -0.324187 0.861632 6 1 0 -1.926831 2.168312 0.862272 7 6 0 -2.841129 0.231823 -2.409114 8 1 0 -2.478736 -0.424056 -3.187363 9 6 0 -2.841292 1.613889 -2.408795 10 1 0 -2.479006 2.270225 -3.186706 11 1 0 -1.216911 3.366015 -1.166325 12 1 0 -1.215942 -1.520534 -1.167606 13 6 0 -0.029467 1.702127 -2.030275 14 1 0 -0.157551 2.096848 -3.047142 15 1 0 0.955565 2.060997 -1.701444 16 6 0 -0.029287 0.144280 -2.030838 17 1 0 -0.157557 -0.249743 -3.047955 18 1 0 0.955914 -0.214608 -1.702544 19 8 0 -3.953000 -0.226601 -1.714004 20 8 0 -3.953262 2.071749 -1.713485 21 6 0 -4.626302 0.922381 -1.210364 22 1 0 -5.669765 0.922340 -1.557787 23 1 0 -4.593480 0.922137 -0.113647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383483 0.000000 3 C 2.401681 2.731247 0.000000 4 C 1.411112 2.401696 1.383475 0.000000 5 H 1.087457 2.146241 3.378456 2.167893 0.000000 6 H 2.167892 3.378461 2.146242 1.087457 2.492499 7 C 2.839567 2.297832 3.009044 3.164341 3.441495 8 H 3.468319 2.512355 3.697364 3.978817 4.087732 9 C 3.164426 3.009123 2.297739 2.839543 3.910127 10 H 3.978852 3.697360 2.512281 3.468306 4.839993 11 H 3.385435 3.812066 1.088806 2.136756 4.270058 12 H 2.136758 1.088808 3.812073 3.385444 2.460409 13 C 2.921509 2.559091 1.514626 2.517338 4.008358 14 H 3.847002 3.326209 2.157319 3.389379 4.926286 15 H 3.493165 3.277893 2.128366 2.998585 4.534692 16 C 2.517381 1.514630 2.559097 2.921571 3.490614 17 H 3.389344 2.157302 3.326041 3.846911 4.291708 18 H 2.998817 2.128398 3.278096 3.493491 3.859273 19 O 3.111283 2.950785 3.870839 3.594800 3.278881 20 O 3.594952 3.870986 2.950606 3.111226 4.059610 21 C 3.506667 3.807136 3.806940 3.506530 3.624538 22 H 4.587973 4.815673 4.815483 4.587842 4.628301 23 H 3.242002 3.902842 3.902617 3.241837 3.101371 6 7 8 9 10 6 H 0.000000 7 C 3.909974 0.000000 8 H 4.839888 1.080360 0.000000 9 C 3.441439 1.382066 2.211523 0.000000 10 H 4.087727 2.211530 2.694280 1.080358 0.000000 11 H 2.460424 3.742428 4.476766 2.693008 2.622133 12 H 4.270053 2.693200 2.622276 3.742582 4.476824 13 C 3.490580 3.195427 3.443606 2.838560 2.767727 14 H 4.291734 3.329713 3.429652 2.800572 2.332100 15 H 3.859063 4.273354 4.491977 3.887977 3.747807 16 C 4.008424 2.838522 2.767734 3.195305 3.443370 17 H 4.926175 2.800282 2.331886 3.329277 3.429084 18 H 4.535064 3.887940 3.747716 4.273285 4.491749 19 O 4.059331 1.389096 2.093617 2.259653 3.252022 20 O 3.278761 2.259662 3.252013 1.389090 2.093611 21 C 3.624267 2.258477 3.214570 2.258469 3.214575 22 H 4.628032 3.033604 3.827658 3.033598 3.827677 23 H 3.101030 2.969249 3.966373 2.969241 3.966363 11 12 13 14 15 11 H 0.000000 12 H 4.886550 0.000000 13 C 2.219225 3.540829 0.000000 14 H 2.504098 4.211686 1.098285 0.000000 15 H 2.590189 4.222297 1.098728 1.746773 0.000000 16 C 3.540821 2.219218 1.557847 2.204959 2.179962 17 H 4.211469 2.504157 2.204966 2.346591 2.896834 18 H 4.222507 2.590089 2.179967 2.896650 2.275605 19 O 4.548959 3.076410 4.383393 4.645547 5.415466 20 O 3.076057 4.549220 3.953878 4.023270 4.908854 21 C 4.194906 4.195262 4.734042 4.972209 5.717941 22 H 5.094379 5.094743 5.713517 5.829421 6.723999 23 H 4.299057 4.299446 5.011194 5.446358 5.883027 16 17 18 19 20 16 C 0.000000 17 H 1.098287 0.000000 18 H 1.098726 1.746764 0.000000 19 O 3.953917 4.023102 4.908943 0.000000 20 O 4.383313 4.645161 5.415493 2.298350 0.000000 21 C 4.734044 4.971952 5.718053 1.423780 1.423783 22 H 5.713505 5.829135 6.724078 2.071653 2.071657 23 H 5.011242 5.446181 5.883244 2.071462 2.071465 21 22 23 21 C 0.000000 22 H 1.099780 0.000000 23 H 1.097208 1.801091 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 0.771898 -0.705642 1.471753 2 6 0 1.079825 -1.365638 0.295482 3 6 0 1.079620 1.365609 0.295615 4 6 0 0.771763 0.705470 1.471813 5 1 0 0.315422 -1.246416 2.297437 6 1 0 0.315147 1.246083 2.297527 7 6 0 -0.743316 -0.691042 -0.929717 8 1 0 -0.415808 -1.347137 -1.723099 9 6 0 -0.743322 0.691025 -0.929710 10 1 0 -0.415771 1.347144 -1.723052 11 1 0 0.934664 2.443248 0.239207 12 1 0 0.935072 -2.443302 0.239012 13 6 0 2.082516 0.779030 -0.676094 14 1 0 1.909569 1.173535 -1.686383 15 1 0 3.081179 1.137862 -0.391287 16 6 0 2.082509 -0.778817 -0.676305 17 1 0 1.909285 -1.173056 -1.686653 18 1 0 3.081245 -1.137743 -0.391876 19 8 0 -1.823363 -1.149182 -0.185948 20 8 0 -1.823365 1.149168 -0.185948 21 6 0 -2.473584 -0.000010 0.346748 22 1 0 -3.531408 -0.000012 0.045872 23 1 0 -2.392230 -0.000010 1.440936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282161 1.0116855 0.9432183 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 650.1610110854 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000086 -0.008554 0.000036 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149047 A.U. after 13 cycles NFock= 13 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 0.000394859 0.000459142 0.000592479 2 6 -0.000539246 0.000005624 -0.000935804 3 6 -0.000539946 -0.000000025 -0.000942557 4 6 0.000392622 -0.000463109 0.000600072 5 1 0.000031147 0.000000537 0.000052981 6 1 0.000031748 -0.000000640 0.000052882 7 6 0.000666430 -0.001230393 0.000488727 8 1 -0.000239852 0.000255541 -0.000524428 9 6 0.000675302 0.001228582 0.000495172 10 1 -0.000240920 -0.000256192 -0.000527271 11 1 0.000222714 0.000046973 0.000263180 12 1 0.000220071 -0.000046206 0.000261357 13 6 0.000505776 0.000109298 0.000203572 14 1 -0.000091608 -0.000019464 0.000022819 15 1 0.000050193 0.000022054 -0.000076249 16 6 0.000500905 -0.000109900 0.000203081 17 1 -0.000090280 0.000019736 0.000022672 18 1 0.000050372 -0.000021935 -0.000074525 19 8 -0.000621695 0.000155075 0.000094077 20 8 -0.000629800 -0.000156463 0.000094357 21 6 -0.000493400 0.000001371 0.000082216 22 1 -0.000063615 0.000000328 -0.000240741 23 1 -0.000191777 0.000000066 -0.000208068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230393 RMS 0.000401779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853947 RMS 0.000236067 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 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02297 Eigenvalues --- 0.02371 0.02529 0.02841 0.03204 0.03486 Eigenvalues --- 0.03606 0.04080 0.04361 0.04643 0.05189 Eigenvalues --- 0.05192 0.05464 0.07201 0.07242 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09511 Eigenvalues --- 0.09514 0.10063 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18644 0.19025 Eigenvalues --- 0.23549 0.25512 0.25892 0.26126 0.28658 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32087 0.32739 0.33969 0.35270 0.35275 Eigenvalues --- 0.35973 0.36064 0.37505 0.38793 0.39115 Eigenvalues --- 0.41533 0.41740 0.43848 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56213 -0.56211 -0.17463 0.17451 0.15437 D67 R13 D3 D33 D20 1 -0.15427 0.12449 0.11763 -0.11759 -0.11193 RFO step: Lambda0=7.434608567D-06 Lambda=-1.89693953D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397002 RMS(Int)= 0.00047491 Iteration 2 RMS(Cart)= 0.00056923 RMS(Int)= 0.00011883 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61440 0.00051 0.00000 -0.00041 -0.00043 2.61397 R2 2.66661 -0.00030 0.00000 0.00076 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 4.34227 0.00050 0.00000 0.02194 0.02193 4.36421 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R6 2.86224 0.00019 0.00000 0.00062 0.00064 2.86288 R7 2.61439 0.00051 0.00000 -0.00033 -0.00035 2.61404 R8 4.34210 0.00051 0.00000 0.02088 0.02087 4.36297 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86223 0.00019 0.00000 0.00066 0.00069 2.86292 R11 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R12 2.04158 0.00014 0.00000 0.00087 0.00087 2.04245 R13 2.61173 0.00085 0.00000 0.00047 0.00046 2.61219 R14 2.62501 0.00072 0.00000 0.00068 0.00069 2.62570 R15 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R16 2.62500 0.00072 0.00000 0.00082 0.00083 2.62583 R17 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07551 R18 2.07630 0.00003 0.00000 0.00012 0.00012 2.07642 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R21 2.07629 0.00003 0.00000 0.00013 0.00013 2.07643 R22 2.69055 0.00008 0.00000 0.00003 0.00001 2.69056 R23 2.69056 0.00007 0.00000 -0.00005 -0.00007 2.69049 R24 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 A1 2.06816 0.00000 0.00000 0.00069 0.00071 2.06887 A2 2.09642 0.00003 0.00000 0.00034 0.00033 2.09675 A3 2.09118 -0.00003 0.00000 -0.00047 -0.00049 2.09069 A4 1.70792 0.00034 0.00000 -0.00037 -0.00034 1.70757 A5 2.07908 -0.00001 0.00000 -0.00174 -0.00177 2.07731 A6 2.10368 -0.00013 0.00000 0.00028 0.00027 2.10395 A7 1.72889 -0.00001 0.00000 0.00568 0.00569 1.73459 A8 1.64025 -0.00002 0.00000 -0.00110 -0.00114 1.63911 A9 2.02440 0.00000 0.00000 -0.00021 -0.00018 2.02422 A10 1.70797 0.00034 0.00000 -0.00015 -0.00012 1.70786 A11 2.07909 -0.00001 0.00000 -0.00179 -0.00182 2.07727 A12 2.10364 -0.00013 0.00000 0.00019 0.00018 2.10381 A13 1.72878 -0.00001 0.00000 0.00574 0.00575 1.73453 A14 1.64035 -0.00002 0.00000 -0.00094 -0.00098 1.63937 A15 2.02441 0.00000 0.00000 -0.00026 -0.00023 2.02419 A16 2.06815 -0.00001 0.00000 0.00063 0.00064 2.06880 A17 2.09117 -0.00003 0.00000 -0.00045 -0.00047 2.09071 A18 2.09644 0.00003 0.00000 0.00036 0.00035 2.09678 A19 1.54355 -0.00001 0.00000 0.00343 0.00340 1.54694 A20 1.86877 -0.00012 0.00000 -0.00131 -0.00130 1.86747 A21 1.80758 0.00078 0.00000 0.00149 0.00161 1.80919 A22 2.22345 -0.00006 0.00000 -0.00590 -0.00584 2.21762 A23 2.01376 0.00004 0.00000 0.00364 0.00375 2.01751 A24 1.90689 -0.00029 0.00000 0.00035 0.00014 1.90703 A25 1.86877 -0.00012 0.00000 -0.00101 -0.00100 1.86777 A26 1.54356 -0.00001 0.00000 0.00382 0.00378 1.54734 A27 1.80749 0.00079 0.00000 0.00157 0.00169 1.80919 A28 2.22347 -0.00006 0.00000 -0.00613 -0.00606 2.21740 A29 1.90691 -0.00029 0.00000 0.00024 0.00003 1.90694 A30 2.01376 0.00004 0.00000 0.00354 0.00364 2.01740 A31 1.92492 -0.00007 0.00000 -0.00138 -0.00137 1.92355 A32 1.88500 0.00007 0.00000 0.00082 0.00083 1.88582 A33 1.96856 0.00000 0.00000 0.00042 0.00041 1.96897 A34 1.83824 0.00000 0.00000 -0.00002 -0.00002 1.83821 A35 1.93807 0.00002 0.00000 -0.00107 -0.00106 1.93701 A36 1.90353 -0.00002 0.00000 0.00129 0.00129 1.90482 A37 1.96855 0.00000 0.00000 0.00044 0.00043 1.96898 A38 1.92489 -0.00007 0.00000 -0.00135 -0.00135 1.92354 A39 1.88504 0.00007 0.00000 0.00082 0.00082 1.88586 A40 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A41 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90480 A42 1.83822 0.00000 0.00000 -0.00005 -0.00005 1.83818 A43 1.86420 0.00037 0.00000 0.00223 0.00140 1.86560 A44 1.86419 0.00037 0.00000 0.00224 0.00142 1.86562 A45 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A47 1.91692 0.00009 0.00000 -0.00184 -0.00167 1.91524 A48 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91551 A49 1.91692 0.00009 0.00000 -0.00177 -0.00160 1.91531 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.14594 0.00008 0.00000 -0.00130 -0.00126 -1.14720 D2 -2.97852 -0.00011 0.00000 -0.00727 -0.00726 -2.98577 D3 0.58830 0.00023 0.00000 -0.00276 -0.00276 0.58554 D4 1.74581 0.00005 0.00000 0.00110 0.00112 1.74693 D5 -0.08677 -0.00014 0.00000 -0.00487 -0.00487 -0.09164 D6 -2.80313 0.00021 0.00000 -0.00036 -0.00037 -2.80351 D7 -0.00005 0.00000 0.00000 0.00013 0.00013 0.00008 D8 2.89248 -0.00002 0.00000 0.00254 0.00252 2.89500 D9 -2.89257 0.00002 0.00000 -0.00238 -0.00236 -2.89494 D10 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 D11 -3.04146 -0.00020 0.00000 -0.00540 -0.00538 -3.04684 D12 0.99303 -0.00011 0.00000 -0.00010 -0.00014 0.99289 D13 -1.02118 -0.00009 0.00000 -0.00064 -0.00049 -1.02167 D14 -0.92441 -0.00012 0.00000 -0.00585 -0.00585 -0.93026 D15 3.11008 -0.00003 0.00000 -0.00055 -0.00061 3.10947 D16 1.09587 -0.00001 0.00000 -0.00109 -0.00096 1.09491 D17 1.11977 -0.00012 0.00000 -0.00539 -0.00537 1.11440 D18 -1.12892 -0.00003 0.00000 -0.00010 -0.00013 -1.12905 D19 3.14006 -0.00001 0.00000 -0.00063 -0.00048 3.13958 D20 -0.55728 -0.00022 0.00000 0.00274 0.00275 -0.55454 D21 -2.73528 -0.00020 0.00000 0.00484 0.00484 -2.73044 D22 1.54764 -0.00020 0.00000 0.00516 0.00515 1.55279 D23 1.21498 0.00014 0.00000 0.00168 0.00169 1.21667 D24 -0.96302 0.00016 0.00000 0.00378 0.00379 -0.95923 D25 -2.96328 0.00016 0.00000 0.00409 0.00410 -2.95918 D26 2.99683 0.00011 0.00000 0.00748 0.00749 3.00432 D27 0.81883 0.00014 0.00000 0.00958 0.00958 0.82841 D28 -1.18143 0.00013 0.00000 0.00989 0.00989 -1.17154 D29 1.14603 -0.00008 0.00000 0.00131 0.00127 1.14731 D30 -1.74572 -0.00005 0.00000 -0.00098 -0.00101 -1.74673 D31 2.97851 0.00011 0.00000 0.00748 0.00746 2.98597 D32 0.08676 0.00014 0.00000 0.00519 0.00518 0.09194 D33 -0.58835 -0.00023 0.00000 0.00247 0.00246 -0.58588 D34 2.80308 -0.00021 0.00000 0.00017 0.00019 2.80327 D35 -0.99288 0.00011 0.00000 0.00027 0.00031 -0.99257 D36 3.04159 0.00020 0.00000 0.00560 0.00559 3.04717 D37 1.02131 0.00009 0.00000 0.00084 0.00070 1.02201 D38 -3.10993 0.00003 0.00000 0.00070 0.00075 -3.10918 D39 0.92454 0.00012 0.00000 0.00603 0.00603 0.93057 D40 -1.09574 0.00001 0.00000 0.00127 0.00114 -1.09460 D41 1.12906 0.00003 0.00000 0.00025 0.00027 1.12933 D42 -1.11966 0.00012 0.00000 0.00558 0.00555 -1.11411 D43 -3.13994 0.00001 0.00000 0.00082 0.00067 -3.13928 D44 2.73566 0.00020 0.00000 -0.00451 -0.00451 2.73114 D45 -1.54726 0.00020 0.00000 -0.00481 -0.00480 -1.55206 D46 0.55763 0.00022 0.00000 -0.00237 -0.00237 0.55526 D47 0.96327 -0.00016 0.00000 -0.00380 -0.00381 0.95947 D48 2.96354 -0.00016 0.00000 -0.00409 -0.00410 2.95945 D49 -1.21475 -0.00014 0.00000 -0.00165 -0.00166 -1.21641 D50 -0.81850 -0.00014 0.00000 -0.00974 -0.00974 -0.82824 D51 1.18177 -0.00014 0.00000 -0.01003 -0.01003 1.17174 D52 -2.99652 -0.00012 0.00000 -0.00759 -0.00760 -3.00412 D53 -0.00009 0.00000 0.00000 -0.00009 -0.00009 -0.00019 D54 1.77095 -0.00014 0.00000 0.00131 0.00130 1.77225 D55 -1.94683 -0.00071 0.00000 -0.00153 -0.00157 -1.94840 D56 -1.77111 0.00014 0.00000 -0.00084 -0.00083 -1.77194 D57 -0.00007 0.00000 0.00000 0.00057 0.00057 0.00050 D58 2.56535 -0.00058 0.00000 -0.00228 -0.00231 2.56304 D59 1.94673 0.00071 0.00000 0.00115 0.00119 1.94792 D60 -2.56542 0.00058 0.00000 0.00256 0.00259 -2.56283 D61 0.00000 0.00000 0.00000 -0.00029 -0.00029 -0.00029 D62 1.93557 0.00019 0.00000 0.04156 0.04155 1.97712 D63 -2.69327 0.00058 0.00000 0.04725 0.04730 -2.64596 D64 -0.05134 0.00006 0.00000 0.04218 0.04218 -0.00916 D65 -1.93554 -0.00018 0.00000 -0.04144 -0.04143 -1.97696 D66 0.05134 -0.00006 0.00000 -0.04172 -0.04172 0.00962 D67 2.69333 -0.00058 0.00000 -0.04758 -0.04764 2.64569 D68 -0.00023 0.00000 0.00000 -0.00020 -0.00020 -0.00043 D69 2.17055 -0.00007 0.00000 -0.00247 -0.00247 2.16809 D70 -2.09454 -0.00007 0.00000 -0.00238 -0.00237 -2.09691 D71 -2.17105 0.00007 0.00000 0.00212 0.00212 -2.16893 D72 -0.00027 0.00000 0.00000 -0.00015 -0.00015 -0.00042 D73 2.01782 0.00000 0.00000 -0.00006 -0.00005 2.01777 D74 2.09403 0.00007 0.00000 0.00199 0.00199 2.09602 D75 -2.01837 0.00000 0.00000 -0.00028 -0.00028 -2.01865 D76 -0.00028 0.00000 0.00000 -0.00019 -0.00019 -0.00047 D77 0.08215 -0.00009 0.00000 -0.06722 -0.06721 0.01494 D78 2.16412 -0.00022 0.00000 -0.06466 -0.06475 2.09937 D79 -2.00423 -0.00016 0.00000 -0.06497 -0.06487 -2.06909 D80 -0.08216 0.00009 0.00000 0.06705 0.06704 -0.01511 D81 -2.16412 0.00022 0.00000 0.06450 0.06459 -2.09953 D82 2.00422 0.00016 0.00000 0.06475 0.06465 2.06888 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178976 0.001800 NO RMS Displacement 0.023928 0.001200 NO Predicted change in Energy=-9.489044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410577 0.216570 0.065324 2 6 0 -1.060127 -0.443848 -1.098473 3 6 0 -1.060970 2.289223 -1.097850 4 6 0 -1.410974 1.628059 0.065701 5 1 0 -1.894812 -0.324019 0.875174 6 1 0 -1.895522 2.167958 0.875820 7 6 0 -2.848234 0.231708 -2.394548 8 1 0 -2.491598 -0.419436 -3.180036 9 6 0 -2.848197 1.614020 -2.394155 10 1 0 -2.491857 2.265417 -3.179586 11 1 0 -1.198353 3.367933 -1.154185 12 1 0 -1.197080 -1.522578 -1.155426 13 6 0 -0.025388 1.702323 -2.035035 14 1 0 -0.166290 2.095984 -3.050649 15 1 0 0.963247 2.062586 -1.718563 16 6 0 -0.025146 0.144097 -2.035634 17 1 0 -0.166351 -0.248847 -3.051487 18 1 0 0.963760 -0.216084 -1.719897 19 8 0 -3.955196 -0.226895 -1.691046 20 8 0 -3.955431 2.072190 -1.690655 21 6 0 -4.657371 0.922521 -1.229574 22 1 0 -5.679857 0.922489 -1.637533 23 1 0 -4.688190 0.922293 -0.132950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383254 0.000000 3 C 2.402310 2.733071 0.000000 4 C 1.411490 2.402331 1.383290 0.000000 5 H 1.087464 2.146239 3.378928 2.167938 0.000000 6 H 2.167947 3.378942 2.146289 1.087461 2.491978 7 C 2.849221 2.309440 3.018129 3.173064 3.450932 8 H 3.479292 2.526383 3.703920 3.986827 4.099999 9 C 3.173115 3.018411 2.308785 2.848982 3.918349 10 H 3.987027 3.704186 2.526188 3.479428 4.847961 11 H 3.385755 3.814693 1.088882 2.135531 4.270113 12 H 2.135520 1.088880 3.814665 3.385767 2.459006 13 C 2.921938 2.560055 1.514990 2.517629 4.008756 14 H 3.845743 3.325760 2.156668 3.388190 4.925068 15 H 3.496437 3.280360 2.129344 3.001556 4.537825 16 C 2.517677 1.514970 2.560066 2.922032 3.491073 17 H 3.388101 2.156647 3.325483 3.845611 4.290909 18 H 3.001946 2.129357 3.280707 3.496940 3.862315 19 O 3.123553 2.963045 3.880628 3.605562 3.292431 20 O 3.605977 3.881225 2.962503 3.123507 4.070804 21 C 3.566062 3.850236 3.849587 3.565755 3.689926 22 H 4.650247 4.847614 4.846992 4.649967 4.711055 23 H 3.358587 3.995174 3.994528 3.358230 3.220647 6 7 8 9 10 6 H 0.000000 7 C 3.918167 0.000000 8 H 4.847668 1.080819 0.000000 9 C 3.450678 1.382312 2.209008 0.000000 10 H 4.100175 2.208905 2.684852 1.080832 0.000000 11 H 2.459046 3.754533 4.485612 2.708454 2.644040 12 H 4.270110 2.709106 2.644191 3.754849 4.485820 13 C 3.491030 3.203188 3.448924 2.846931 2.776786 14 H 4.290989 3.331488 3.427992 2.802837 2.335292 15 H 3.861928 4.282109 4.498032 3.896761 3.756790 16 C 4.008851 2.847160 2.776798 3.202941 3.448664 17 H 4.924909 2.802677 2.335037 3.330865 3.427230 18 H 4.538381 3.897046 3.756708 4.281930 4.497758 19 O 4.070182 1.389459 2.096731 2.260260 3.250959 20 O 3.292293 2.260248 3.251039 1.389531 2.096736 21 C 3.689391 2.259948 3.208695 2.259985 3.208640 22 H 4.710555 3.011368 3.787489 3.011476 3.787444 23 H 3.219984 2.996193 3.988732 2.996183 3.988716 11 12 13 14 15 11 H 0.000000 12 H 4.890512 0.000000 13 C 2.219459 3.542112 0.000000 14 H 2.505910 4.212884 1.098315 0.000000 15 H 2.587464 4.223451 1.098792 1.746832 0.000000 16 C 3.542102 2.219460 1.558226 2.204550 2.181297 17 H 4.212586 2.505962 2.204566 2.344831 2.897481 18 H 4.223735 2.587428 2.181287 2.897166 2.278670 19 O 4.561929 3.094008 4.391309 4.647590 5.425270 20 O 3.093256 4.562600 3.962402 4.025883 4.918766 21 C 4.236807 4.237643 4.765723 4.986295 5.755884 22 H 5.128129 5.128944 5.721815 5.811489 6.740713 23 H 4.382128 4.383001 5.095890 5.508003 5.979396 16 17 18 19 20 16 C 0.000000 17 H 1.098317 0.000000 18 H 1.098797 1.746813 0.000000 19 O 3.962533 4.025746 4.919052 0.000000 20 O 4.391320 4.647171 5.425448 2.299085 0.000000 21 C 4.765835 4.986054 5.756210 1.423785 1.423747 22 H 5.721899 5.811200 6.740977 2.073259 2.073229 23 H 5.096055 5.507854 5.979870 2.070164 2.070180 21 22 23 21 C 0.000000 22 H 1.100867 0.000000 23 H 1.097056 1.801991 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 0.795540 -0.706107 1.472056 2 6 0 1.092334 -1.366596 0.293472 3 6 0 1.091597 1.366475 0.293987 4 6 0 0.795200 0.705383 1.472375 5 1 0 0.348866 -1.246639 2.303250 6 1 0 0.348257 1.245339 2.303795 7 6 0 -0.753205 -0.691052 -0.919434 8 1 0 -0.432915 -1.342248 -1.720388 9 6 0 -0.753112 0.691259 -0.919117 10 1 0 -0.433077 1.342604 -1.720070 11 1 0 0.951810 2.445187 0.243942 12 1 0 0.952887 -2.445325 0.242905 13 6 0 2.083179 0.779495 -0.689585 14 1 0 1.895948 1.173108 -1.697707 15 1 0 3.085274 1.139744 -0.418717 16 6 0 2.083350 -0.778731 -0.690112 17 1 0 1.895784 -1.171723 -1.698416 18 1 0 3.085662 -1.138926 -0.419952 19 8 0 -1.826818 -1.149585 -0.165976 20 8 0 -1.826970 1.149499 -0.165697 21 6 0 -2.507102 -0.000124 0.327092 22 1 0 -3.547190 -0.000147 -0.033638 23 1 0 -2.487693 -0.000294 1.423977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294141 1.0021365 0.9342862 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 648.8485899278 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000088 -0.002200 -0.000033 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276842 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 0.000113285 -0.000064326 -0.000093125 2 6 0.000048870 -0.000024784 0.000083300 3 6 0.000057927 0.000021475 0.000097228 4 6 0.000114571 0.000068610 -0.000104395 5 1 -0.000004787 -0.000015978 -0.000026474 6 1 -0.000005660 0.000016048 -0.000026548 7 6 -0.000079934 0.000197944 -0.000079798 8 1 0.000045673 -0.000072056 0.000102446 9 6 -0.000104833 -0.000197798 -0.000094542 10 1 0.000050244 0.000073185 0.000107220 11 1 -0.000004346 -0.000013263 -0.000035842 12 1 -0.000000770 0.000012247 -0.000033463 13 6 -0.000073149 -0.000079710 -0.000036475 14 1 0.000025043 -0.000015316 0.000009652 15 1 -0.000041502 -0.000015377 0.000016860 16 6 -0.000064897 0.000080022 -0.000035480 17 1 0.000024582 0.000015107 0.000009735 18 1 -0.000042363 0.000015456 0.000016060 19 8 0.000047588 0.000160895 0.000187558 20 8 0.000061943 -0.000158861 0.000187876 21 6 -0.000012341 -0.000003286 0.000306149 22 1 0.000007728 -0.000000364 -0.000180985 23 1 -0.000162876 0.000000127 -0.000376959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376959 RMS 0.000099623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371836 RMS 0.000069867 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 0.00021 0.00084 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 0.04643 0.05188 Eigenvalues --- 0.05190 0.05474 0.07200 0.07206 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09513 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.19002 Eigenvalues --- 0.23519 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29951 0.30414 0.31514 0.31907 Eigenvalues --- 0.32076 0.32721 0.33950 0.35269 0.35275 Eigenvalues --- 0.35973 0.36063 0.37483 0.38793 0.39111 Eigenvalues --- 0.41531 0.41726 0.43838 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56193 -0.56183 -0.17440 0.17428 0.15277 D67 R13 D3 D33 D20 1 -0.15271 0.12459 0.11760 -0.11757 -0.11188 RFO step: Lambda0=2.224268862D-07 Lambda=-1.56591351D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03944697 RMS(Int)= 0.00175988 Iteration 2 RMS(Cart)= 0.00212224 RMS(Int)= 0.00049873 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61397 -0.00014 0.00000 0.00026 0.00019 2.61416 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00036 -0.00036 2.05465 R4 4.36421 0.00002 0.00000 -0.00768 -0.00772 4.35649 R5 2.05768 -0.00001 0.00000 0.00010 0.00010 2.05779 R6 2.86288 -0.00005 0.00000 0.00004 0.00015 2.86303 R7 2.61404 -0.00015 0.00000 -0.00028 -0.00035 2.61369 R8 4.36297 0.00003 0.00000 0.00172 0.00168 4.36465 R9 2.05769 -0.00001 0.00000 0.00007 0.00007 2.05776 R10 2.86292 -0.00005 0.00000 -0.00031 -0.00020 2.86272 R11 2.05500 -0.00001 0.00000 -0.00032 -0.00032 2.05468 R12 2.04245 -0.00002 0.00000 0.00065 0.00065 2.04311 R13 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R14 2.62570 0.00005 0.00000 0.00060 0.00066 2.62635 R15 2.04248 -0.00002 0.00000 0.00045 0.00045 2.04293 R16 2.62583 0.00005 0.00000 -0.00055 -0.00053 2.62530 R17 2.07551 -0.00002 0.00000 0.00011 0.00011 2.07562 R18 2.07642 -0.00004 0.00000 -0.00013 -0.00013 2.07628 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07552 -0.00002 0.00000 0.00006 0.00006 2.07558 R21 2.07643 -0.00004 0.00000 -0.00022 -0.00022 2.07621 R22 2.69056 -0.00012 0.00000 -0.00305 -0.00312 2.68744 R23 2.69049 -0.00011 0.00000 -0.00240 -0.00249 2.68800 R24 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R25 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 A1 2.06887 0.00000 0.00000 -0.00046 -0.00037 2.06849 A2 2.09675 -0.00003 0.00000 0.00052 0.00048 2.09724 A3 2.09069 0.00002 0.00000 0.00055 0.00049 2.09118 A4 1.70757 0.00006 0.00000 -0.00188 -0.00176 1.70582 A5 2.07731 0.00002 0.00000 -0.00024 -0.00034 2.07696 A6 2.10395 -0.00002 0.00000 0.00012 0.00009 2.10404 A7 1.73459 0.00000 0.00000 0.00164 0.00167 1.73625 A8 1.63911 -0.00007 0.00000 0.00317 0.00300 1.64211 A9 2.02422 0.00000 0.00000 -0.00105 -0.00091 2.02331 A10 1.70786 0.00006 0.00000 -0.00406 -0.00393 1.70392 A11 2.07727 0.00002 0.00000 0.00006 -0.00004 2.07723 A12 2.10381 -0.00002 0.00000 0.00125 0.00121 2.10503 A13 1.73453 0.00000 0.00000 0.00176 0.00179 1.73632 A14 1.63937 -0.00007 0.00000 0.00117 0.00101 1.64038 A15 2.02419 0.00000 0.00000 -0.00077 -0.00063 2.02356 A16 2.06880 0.00001 0.00000 0.00014 0.00022 2.06902 A17 2.09071 0.00002 0.00000 0.00040 0.00034 2.09105 A18 2.09678 -0.00003 0.00000 0.00027 0.00022 2.09701 A19 1.54694 -0.00014 0.00000 0.00060 0.00049 1.54743 A20 1.86747 0.00000 0.00000 0.00129 0.00130 1.86877 A21 1.80919 0.00018 0.00000 -0.00669 -0.00615 1.80304 A22 2.21762 0.00009 0.00000 0.00000 0.00024 2.21786 A23 2.01751 -0.00004 0.00000 0.00360 0.00407 2.02158 A24 1.90703 -0.00006 0.00000 -0.00111 -0.00199 1.90504 A25 1.86777 0.00000 0.00000 -0.00109 -0.00107 1.86671 A26 1.54734 -0.00014 0.00000 -0.00259 -0.00269 1.54465 A27 1.80919 0.00017 0.00000 -0.00691 -0.00638 1.80281 A28 2.21740 0.00009 0.00000 0.00170 0.00193 2.21934 A29 1.90694 -0.00005 0.00000 -0.00033 -0.00124 1.90570 A30 2.01740 -0.00004 0.00000 0.00451 0.00497 2.02236 A31 1.92355 0.00002 0.00000 -0.00024 -0.00023 1.92332 A32 1.88582 -0.00003 0.00000 0.00021 0.00023 1.88605 A33 1.96897 0.00002 0.00000 0.00002 -0.00003 1.96895 A34 1.83821 0.00001 0.00000 -0.00025 -0.00025 1.83796 A35 1.93701 -0.00001 0.00000 0.00002 0.00006 1.93707 A36 1.90482 0.00000 0.00000 0.00023 0.00022 1.90503 A37 1.96898 0.00001 0.00000 0.00000 -0.00004 1.96894 A38 1.92354 0.00002 0.00000 -0.00017 -0.00016 1.92339 A39 1.88586 -0.00002 0.00000 -0.00014 -0.00013 1.88573 A40 1.93703 -0.00001 0.00000 -0.00013 -0.00009 1.93694 A41 1.90480 0.00000 0.00000 0.00039 0.00038 1.90517 A42 1.83818 0.00001 0.00000 0.00007 0.00006 1.83824 A43 1.86560 0.00010 0.00000 0.00176 -0.00164 1.86396 A44 1.86562 0.00011 0.00000 0.00164 -0.00184 1.86378 A45 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A46 1.91551 -0.00001 0.00000 0.00209 0.00272 1.91823 A47 1.91524 0.00006 0.00000 -0.00167 -0.00097 1.91428 A48 1.91551 -0.00001 0.00000 0.00206 0.00270 1.91821 A49 1.91531 0.00006 0.00000 -0.00230 -0.00159 1.91372 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 -1.14720 0.00004 0.00000 -0.00218 -0.00204 -1.14924 D2 -2.98577 0.00000 0.00000 -0.00289 -0.00283 -2.98860 D3 0.58554 0.00000 0.00000 0.00044 0.00045 0.58599 D4 1.74693 0.00003 0.00000 0.00068 0.00076 1.74770 D5 -0.09164 -0.00001 0.00000 -0.00003 -0.00002 -0.09166 D6 -2.80351 -0.00002 0.00000 0.00329 0.00325 -2.80026 D7 0.00008 0.00000 0.00000 -0.00079 -0.00080 -0.00071 D8 2.89500 -0.00002 0.00000 0.00286 0.00281 2.89782 D9 -2.89494 0.00002 0.00000 -0.00364 -0.00359 -2.89852 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -3.04684 0.00001 0.00000 0.00082 0.00089 -3.04596 D12 0.99289 -0.00003 0.00000 0.00032 0.00017 0.99305 D13 -1.02167 -0.00005 0.00000 0.00408 0.00465 -1.01702 D14 -0.93026 0.00004 0.00000 0.00048 0.00047 -0.92979 D15 3.10947 0.00000 0.00000 -0.00002 -0.00025 3.10922 D16 1.09491 -0.00002 0.00000 0.00374 0.00424 1.09915 D17 1.11440 0.00003 0.00000 0.00036 0.00048 1.11488 D18 -1.12905 -0.00001 0.00000 -0.00014 -0.00024 -1.12929 D19 3.13958 -0.00003 0.00000 0.00362 0.00424 -3.13937 D20 -0.55454 0.00000 0.00000 -0.00199 -0.00196 -0.55649 D21 -2.73044 -0.00001 0.00000 -0.00168 -0.00168 -2.73213 D22 1.55279 -0.00001 0.00000 -0.00160 -0.00160 1.55119 D23 1.21667 0.00003 0.00000 -0.00222 -0.00216 1.21451 D24 -0.95923 0.00002 0.00000 -0.00192 -0.00189 -0.96112 D25 -2.95918 0.00001 0.00000 -0.00183 -0.00181 -2.96099 D26 3.00432 -0.00001 0.00000 0.00106 0.00110 3.00541 D27 0.82841 -0.00002 0.00000 0.00136 0.00137 0.82978 D28 -1.17154 -0.00002 0.00000 0.00145 0.00145 -1.17009 D29 1.14731 -0.00004 0.00000 0.00162 0.00148 1.14879 D30 -1.74673 -0.00003 0.00000 -0.00207 -0.00216 -1.74889 D31 2.98597 0.00000 0.00000 0.00123 0.00117 2.98714 D32 0.09194 0.00001 0.00000 -0.00246 -0.00247 0.08947 D33 -0.58588 0.00000 0.00000 0.00245 0.00244 -0.58344 D34 2.80327 0.00002 0.00000 -0.00124 -0.00119 2.80207 D35 -0.99257 0.00003 0.00000 -0.00266 -0.00250 -0.99507 D36 3.04717 -0.00001 0.00000 -0.00328 -0.00334 3.04383 D37 1.02201 0.00005 0.00000 -0.00663 -0.00721 1.01480 D38 -3.10918 0.00000 0.00000 -0.00206 -0.00183 -3.11101 D39 0.93057 -0.00004 0.00000 -0.00268 -0.00267 0.92789 D40 -1.09460 0.00002 0.00000 -0.00603 -0.00654 -1.10114 D41 1.12933 0.00001 0.00000 -0.00181 -0.00171 1.12762 D42 -1.11411 -0.00003 0.00000 -0.00243 -0.00255 -1.11666 D43 -3.13928 0.00003 0.00000 -0.00578 -0.00641 3.13750 D44 2.73114 0.00001 0.00000 -0.00390 -0.00390 2.72724 D45 -1.55206 0.00001 0.00000 -0.00420 -0.00420 -1.55626 D46 0.55526 0.00000 0.00000 -0.00376 -0.00379 0.55147 D47 0.95947 -0.00002 0.00000 -0.00009 -0.00012 0.95934 D48 2.95945 -0.00002 0.00000 -0.00039 -0.00042 2.95903 D49 -1.21641 -0.00003 0.00000 0.00005 -0.00001 -1.21642 D50 -0.82824 0.00002 0.00000 -0.00254 -0.00255 -0.83079 D51 1.17174 0.00002 0.00000 -0.00284 -0.00284 1.16890 D52 -3.00412 0.00001 0.00000 -0.00239 -0.00243 -3.00655 D53 -0.00019 0.00000 0.00000 0.00137 0.00137 0.00118 D54 1.77225 -0.00015 0.00000 -0.00221 -0.00222 1.77002 D55 -1.94840 -0.00018 0.00000 0.01006 0.00985 -1.93855 D56 -1.77194 0.00014 0.00000 -0.00050 -0.00049 -1.77242 D57 0.00050 0.00000 0.00000 -0.00408 -0.00408 -0.00358 D58 2.56304 -0.00003 0.00000 0.00819 0.00799 2.57103 D59 1.94792 0.00018 0.00000 -0.00626 -0.00604 1.94189 D60 -2.56283 0.00003 0.00000 -0.00983 -0.00963 -2.57245 D61 -0.00029 0.00000 0.00000 0.00244 0.00244 0.00215 D62 1.97712 0.00013 0.00000 0.08195 0.08180 2.05891 D63 -2.64596 0.00005 0.00000 0.08031 0.08040 -2.56556 D64 -0.00916 0.00006 0.00000 0.08423 0.08413 0.07497 D65 -1.97696 -0.00013 0.00000 -0.08332 -0.08315 -2.06011 D66 0.00962 -0.00007 0.00000 -0.08808 -0.08797 -0.07835 D67 2.64569 -0.00005 0.00000 -0.07818 -0.07825 2.56745 D68 -0.00043 0.00000 0.00000 0.00336 0.00336 0.00293 D69 2.16809 0.00003 0.00000 0.00303 0.00305 2.17114 D70 -2.09691 0.00002 0.00000 0.00327 0.00330 -2.09362 D71 -2.16893 -0.00003 0.00000 0.00365 0.00363 -2.16530 D72 -0.00042 0.00000 0.00000 0.00332 0.00332 0.00290 D73 2.01777 0.00000 0.00000 0.00356 0.00357 2.02133 D74 2.09602 -0.00002 0.00000 0.00380 0.00378 2.09980 D75 -2.01865 0.00000 0.00000 0.00347 0.00347 -2.01518 D76 -0.00047 0.00000 0.00000 0.00371 0.00371 0.00325 D77 0.01494 -0.00010 0.00000 -0.13713 -0.13703 -0.12210 D78 2.09937 -0.00019 0.00000 -0.13315 -0.13353 1.96584 D79 -2.06909 -0.00016 0.00000 -0.13372 -0.13329 -2.20238 D80 -0.01511 0.00011 0.00000 0.13857 0.13848 0.12337 D81 -2.09953 0.00019 0.00000 0.13458 0.13496 -1.96458 D82 2.06888 0.00016 0.00000 0.13556 0.13514 2.20402 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300943 0.001800 NO RMS Displacement 0.039333 0.001200 NO Predicted change in Energy=-9.015226D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382096 0.217207 0.072092 2 6 0 -1.046965 -0.443017 -1.096435 3 6 0 -1.044334 2.289631 -1.094637 4 6 0 -1.381086 1.628505 0.072618 5 1 0 -1.854085 -0.323366 0.888896 6 1 0 -1.852343 2.169030 0.889901 7 6 0 -2.851360 0.231919 -2.362646 8 1 0 -2.507203 -0.419212 -3.154164 9 6 0 -2.853070 1.614218 -2.362263 10 1 0 -2.508117 2.267858 -3.151236 11 1 0 -1.180355 3.368674 -1.148579 12 1 0 -1.183224 -1.522019 -1.150875 13 6 0 -0.023095 1.702011 -2.046818 14 1 0 -0.179561 2.094964 -3.060487 15 1 0 0.970206 2.062663 -1.746034 16 6 0 -0.022939 0.144099 -2.046195 17 1 0 -0.176389 -0.249552 -3.060030 18 1 0 0.969370 -0.216246 -1.741926 19 8 0 -3.942672 -0.225570 -1.633743 20 8 0 -3.943252 2.069287 -1.631217 21 6 0 -4.693994 0.921071 -1.255339 22 1 0 -5.666509 0.921363 -1.775731 23 1 0 -4.847443 0.920147 -0.170417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383353 0.000000 3 C 2.402141 2.732650 0.000000 4 C 1.411299 2.401984 1.383103 0.000000 5 H 1.087273 2.146462 3.379032 2.167912 0.000000 6 H 2.167846 3.378899 2.146116 1.087291 2.492397 7 C 2.843748 2.305357 3.017841 3.169016 3.446074 8 H 3.475576 2.523314 3.703980 3.984144 4.096595 9 C 3.168831 3.016049 2.309672 2.845274 3.914363 10 H 3.982830 3.702163 2.524427 3.474507 4.844054 11 H 3.385629 3.814381 1.088919 2.135369 4.270407 12 H 2.135440 1.088933 3.814594 3.385541 2.459165 13 C 2.922551 2.559820 1.514885 2.518243 4.009126 14 H 3.845141 3.324340 2.156453 3.387859 4.924426 15 H 3.499231 3.281675 2.129367 3.004091 4.540112 16 C 2.517895 1.515051 2.559691 2.921882 3.490900 17 H 3.388478 2.156626 3.326191 3.846021 4.291169 18 H 3.001322 2.129246 3.279238 3.495757 3.860648 19 O 3.108452 2.953151 3.875208 3.593186 3.276502 20 O 3.590402 3.871194 2.956382 3.108382 4.054674 21 C 3.636779 3.897025 3.901128 3.638583 3.769807 22 H 4.718738 4.864480 4.868321 4.720306 4.814994 23 H 3.544230 4.142385 4.146481 3.546331 3.410082 6 7 8 9 10 6 H 0.000000 7 C 3.915290 0.000000 8 H 4.845854 1.081165 0.000000 9 C 3.447585 1.382300 2.209427 0.000000 10 H 4.095191 2.210144 2.687071 1.081071 0.000000 11 H 2.458885 3.755722 4.486756 2.710927 2.642988 12 H 4.270402 2.706910 2.642399 3.753908 4.485526 13 C 3.491214 3.203123 3.449144 2.848855 2.777635 14 H 4.290600 3.331129 3.427502 2.804689 2.336728 15 H 3.863451 4.282078 4.498322 3.898498 3.757050 16 C 4.008457 2.847423 2.777855 3.204807 3.450735 17 H 4.925476 2.805998 2.338876 3.335437 3.432582 18 H 4.536311 3.896680 3.757947 4.283277 4.499982 19 O 4.058616 1.389806 2.099941 2.258937 3.252371 20 O 3.276871 2.259013 3.251805 1.389249 2.099881 21 C 3.772855 2.257512 3.191230 2.257152 3.191601 22 H 4.817689 2.957173 3.698437 2.956266 3.698717 23 H 3.413884 3.043661 4.021611 3.043590 4.021697 11 12 13 14 15 11 H 0.000000 12 H 4.890694 0.000000 13 C 2.218975 3.541607 0.000000 14 H 2.505857 4.211474 1.098371 0.000000 15 H 2.586026 4.223910 1.098721 1.746652 0.000000 16 C 3.541640 2.218965 1.557912 2.204357 2.181128 17 H 4.213449 2.505546 2.204244 2.344517 2.896135 18 H 4.221969 2.586125 2.181204 2.898333 2.278912 19 O 4.558988 3.086826 4.387401 4.645587 5.420792 20 O 3.091108 4.554774 3.959198 4.026020 4.914804 21 C 4.283435 4.278447 4.801417 5.001668 5.798894 22 H 5.148615 5.143968 5.703598 5.756260 6.734199 23 H 4.516593 4.511316 5.235124 5.614428 6.134570 16 17 18 19 20 16 C 0.000000 17 H 1.098348 0.000000 18 H 1.098683 1.746788 0.000000 19 O 3.958671 4.027376 4.913242 0.000000 20 O 4.387187 4.648417 5.419389 2.294859 0.000000 21 C 4.800822 5.003601 5.796891 1.422132 1.422427 22 H 5.703260 5.758636 6.732770 2.075387 2.075628 23 H 5.234179 5.615763 6.131585 2.067027 2.066886 21 22 23 21 C 0.000000 22 H 1.102994 0.000000 23 H 1.095720 1.802194 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 0.809682 -0.703459 1.471616 2 6 0 1.097366 -1.365966 0.291792 3 6 0 1.102062 1.366678 0.288684 4 6 0 0.811742 0.707837 1.469622 5 1 0 0.370316 -1.242243 2.307577 6 1 0 0.373917 1.250149 2.304134 7 6 0 -0.755694 -0.691773 -0.902486 8 1 0 -0.443919 -1.344544 -1.705981 9 6 0 -0.756379 0.690526 -0.904463 10 1 0 -0.442753 1.342527 -1.707737 11 1 0 0.964782 2.445735 0.238326 12 1 0 0.958253 -2.444950 0.244735 13 6 0 2.084005 0.776599 -0.702512 14 1 0 1.887442 1.167928 -1.709807 15 1 0 3.088795 1.136975 -0.442296 16 6 0 2.083048 -0.781309 -0.699161 17 1 0 1.888918 -1.176585 -1.705360 18 1 0 3.086460 -1.141921 -0.434156 19 8 0 -1.817340 -1.147131 -0.129753 20 8 0 -1.816143 1.147728 -0.131237 21 6 0 -2.552103 0.000762 0.276357 22 1 0 -3.544637 0.000934 -0.204756 23 1 0 -2.662074 0.001834 1.366544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399519 0.9975011 0.9284079 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 648.5640364315 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000814 -0.000522 0.000313 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424043 A.U. after 12 cycles NFock= 12 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 0.000101122 -0.000200424 -0.000179084 2 6 0.000060097 -0.000034433 0.000188781 3 6 -0.000020289 0.000066135 0.000096721 4 6 0.000114551 0.000174477 -0.000096133 5 1 -0.000139515 0.000005129 -0.000063202 6 1 -0.000129132 -0.000003567 -0.000060799 7 6 0.000008862 -0.000043555 -0.000644440 8 1 0.000211044 0.000012267 0.000099163 9 6 0.000235115 0.000038521 -0.000538723 10 1 0.000178210 -0.000022038 0.000065274 11 1 -0.000019827 -0.000008906 -0.000002317 12 1 -0.000052358 0.000016514 -0.000022912 13 6 -0.000172862 -0.000076880 -0.000064048 14 1 -0.000009150 -0.000021685 0.000006853 15 1 -0.000009581 0.000024285 0.000031851 16 6 -0.000241339 0.000067455 -0.000069575 17 1 -0.000006943 0.000021311 0.000004576 18 1 -0.000001999 -0.000023464 0.000034912 19 8 -0.000098698 -0.000487232 0.000790872 20 8 -0.000262187 0.000453480 0.000785742 21 6 -0.000055037 0.000041251 0.000168299 22 1 0.000221369 0.000007559 -0.000314312 23 1 0.000088547 -0.000006201 -0.000217496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790872 RMS 0.000215542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486528 RMS 0.000107183 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 -0.00008 0.00023 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03218 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05190 0.05474 0.07200 0.07206 0.07503 Eigenvalues --- 0.07549 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18992 Eigenvalues --- 0.23391 0.25509 0.25891 0.25957 0.28656 Eigenvalues --- 0.29608 0.29902 0.30413 0.31513 0.31906 Eigenvalues --- 0.32032 0.32720 0.33947 0.35269 0.35274 Eigenvalues --- 0.35973 0.36063 0.37399 0.38793 0.39098 Eigenvalues --- 0.41529 0.41665 0.43836 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56179 0.56175 0.17474 -0.17473 -0.15245 D67 R13 D33 D3 D46 1 0.15223 -0.12435 0.11765 -0.11762 -0.11194 RFO step: Lambda0=6.055764324D-09 Lambda=-4.58999413D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05942146 RMS(Int)= 0.03339816 Iteration 2 RMS(Cart)= 0.04530064 RMS(Int)= 0.00469300 Iteration 3 RMS(Cart)= 0.00284932 RMS(Int)= 0.00395190 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00395190 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00395190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61416 -0.00019 0.00000 -0.00340 -0.00385 2.61031 R2 2.66697 0.00019 0.00000 -0.00038 -0.00134 2.66563 R3 2.05465 0.00001 0.00000 -0.00069 -0.00069 2.05396 R4 4.35649 -0.00028 0.00000 0.01573 0.01528 4.37178 R5 2.05779 -0.00001 0.00000 0.00000 0.00000 2.05779 R6 2.86303 -0.00011 0.00000 -0.00226 -0.00138 2.86166 R7 2.61369 -0.00013 0.00000 0.00099 0.00052 2.61421 R8 4.36465 -0.00028 0.00000 -0.05681 -0.05716 4.30749 R9 2.05776 -0.00001 0.00000 0.00027 0.00027 2.05803 R10 2.86272 -0.00009 0.00000 0.00064 0.00156 2.86428 R11 2.05468 0.00001 0.00000 -0.00102 -0.00102 2.05367 R12 2.04311 -0.00001 0.00000 0.00050 0.00050 2.04361 R13 2.61217 0.00020 0.00000 0.00173 0.00121 2.61337 R14 2.62635 0.00039 0.00000 0.00234 0.00223 2.62858 R15 2.04293 0.00000 0.00000 0.00211 0.00211 2.04503 R16 2.62530 0.00049 0.00000 0.01203 0.01268 2.63798 R17 2.07562 -0.00001 0.00000 0.00003 0.00003 2.07565 R18 2.07628 0.00001 0.00000 -0.00022 -0.00022 2.07607 R19 2.94403 0.00002 0.00000 -0.00048 0.00184 2.94587 R20 2.07558 -0.00001 0.00000 0.00033 0.00033 2.07591 R21 2.07621 0.00002 0.00000 0.00047 0.00047 2.07668 R22 2.68744 0.00010 0.00000 -0.00227 -0.00325 2.68419 R23 2.68800 0.00004 0.00000 -0.00776 -0.00812 2.67988 R24 2.08436 -0.00005 0.00000 0.00954 0.00954 2.09390 R25 2.07061 -0.00023 0.00000 -0.00727 -0.00727 2.06335 A1 2.06849 0.00003 0.00000 0.00219 0.00284 2.07134 A2 2.09724 -0.00004 0.00000 -0.00097 -0.00127 2.09596 A3 2.09118 0.00000 0.00000 -0.00113 -0.00156 2.08962 A4 1.70582 -0.00004 0.00000 -0.01974 -0.01890 1.68691 A5 2.07696 0.00001 0.00000 0.00050 -0.00033 2.07663 A6 2.10404 0.00000 0.00000 0.00719 0.00672 2.11076 A7 1.73625 -0.00001 0.00000 0.00042 0.00073 1.73698 A8 1.64211 -0.00005 0.00000 -0.00082 -0.00208 1.64003 A9 2.02331 0.00003 0.00000 0.00106 0.00216 2.02547 A10 1.70392 -0.00004 0.00000 -0.00321 -0.00238 1.70154 A11 2.07723 0.00001 0.00000 -0.00206 -0.00276 2.07447 A12 2.10503 -0.00001 0.00000 -0.00080 -0.00121 2.10382 A13 1.73632 0.00001 0.00000 0.00106 0.00133 1.73765 A14 1.64038 -0.00005 0.00000 0.01321 0.01196 1.65234 A15 2.02356 0.00004 0.00000 -0.00162 -0.00052 2.02304 A16 2.06902 0.00001 0.00000 -0.00238 -0.00176 2.06725 A17 2.09105 0.00001 0.00000 0.00008 -0.00034 2.09071 A18 2.09701 -0.00003 0.00000 0.00082 0.00052 2.09753 A19 1.54743 -0.00002 0.00000 -0.01432 -0.01466 1.53277 A20 1.86877 0.00000 0.00000 -0.00835 -0.00799 1.86079 A21 1.80304 -0.00020 0.00000 -0.03260 -0.02823 1.77481 A22 2.21786 -0.00001 0.00000 0.01057 0.01173 2.22959 A23 2.02158 0.00005 0.00000 0.02214 0.02546 2.04704 A24 1.90504 0.00007 0.00000 -0.00209 -0.00972 1.89532 A25 1.86671 0.00001 0.00000 0.01035 0.01050 1.87721 A26 1.54465 -0.00001 0.00000 0.01033 0.00980 1.55445 A27 1.80281 -0.00017 0.00000 -0.02885 -0.02413 1.77868 A28 2.21934 -0.00002 0.00000 -0.00283 -0.00144 2.21790 A29 1.90570 0.00004 0.00000 -0.00860 -0.01541 1.89029 A30 2.02236 0.00006 0.00000 0.01488 0.01858 2.04095 A31 1.92332 0.00000 0.00000 -0.00110 -0.00099 1.92233 A32 1.88605 -0.00004 0.00000 -0.00039 -0.00030 1.88575 A33 1.96895 0.00003 0.00000 -0.00025 -0.00056 1.96839 A34 1.83796 0.00001 0.00000 0.00111 0.00107 1.83903 A35 1.93707 -0.00001 0.00000 -0.00075 -0.00048 1.93659 A36 1.90503 0.00000 0.00000 0.00151 0.00143 1.90646 A37 1.96894 0.00004 0.00000 -0.00005 -0.00042 1.96852 A38 1.92339 0.00000 0.00000 -0.00114 -0.00104 1.92234 A39 1.88573 -0.00004 0.00000 0.00184 0.00196 1.88769 A40 1.93694 -0.00001 0.00000 0.00037 0.00065 1.93759 A41 1.90517 -0.00001 0.00000 0.00010 0.00004 1.90521 A42 1.83824 0.00002 0.00000 -0.00113 -0.00119 1.83705 A43 1.86396 -0.00026 0.00000 -0.01976 -0.04693 1.81703 A44 1.86378 -0.00027 0.00000 -0.01801 -0.04365 1.82012 A45 1.87728 0.00041 0.00000 -0.00758 -0.02946 1.84782 A46 1.91823 -0.00017 0.00000 0.00557 0.01019 1.92842 A47 1.91428 -0.00014 0.00000 -0.00870 -0.00254 1.91173 A48 1.91821 -0.00018 0.00000 0.00566 0.01023 1.92844 A49 1.91372 -0.00014 0.00000 -0.00333 0.00280 1.91652 A50 1.92162 0.00022 0.00000 0.00796 0.00764 1.92926 D1 -1.14924 -0.00001 0.00000 -0.00498 -0.00378 -1.15302 D2 -2.98860 0.00002 0.00000 0.00647 0.00695 -2.98165 D3 0.58599 -0.00010 0.00000 -0.01652 -0.01651 0.56948 D4 1.74770 -0.00006 0.00000 -0.00473 -0.00393 1.74377 D5 -0.09166 -0.00002 0.00000 0.00672 0.00679 -0.08487 D6 -2.80026 -0.00014 0.00000 -0.01626 -0.01666 -2.81692 D7 -0.00071 0.00001 0.00000 0.00757 0.00756 0.00685 D8 2.89782 -0.00004 0.00000 0.00089 0.00051 2.89833 D9 -2.89852 0.00005 0.00000 0.00730 0.00768 -2.89085 D10 0.00000 0.00000 0.00000 0.00061 0.00063 0.00063 D11 -3.04596 -0.00001 0.00000 0.01660 0.01676 -3.02919 D12 0.99305 0.00000 0.00000 0.01246 0.01123 1.00428 D13 -1.01702 0.00002 0.00000 0.03288 0.03731 -0.97971 D14 -0.92979 -0.00002 0.00000 0.01174 0.01147 -0.91832 D15 3.10922 -0.00001 0.00000 0.00760 0.00593 3.11516 D16 1.09915 0.00001 0.00000 0.02802 0.03202 1.13117 D17 1.11488 0.00000 0.00000 0.01272 0.01334 1.12823 D18 -1.12929 0.00002 0.00000 0.00858 0.00781 -1.12148 D19 -3.13937 0.00003 0.00000 0.02900 0.03389 -3.10547 D20 -0.55649 0.00008 0.00000 0.02420 0.02446 -0.53203 D21 -2.73213 0.00007 0.00000 0.02462 0.02472 -2.70741 D22 1.55119 0.00007 0.00000 0.02555 0.02559 1.57678 D23 1.21451 0.00001 0.00000 0.00184 0.00215 1.21667 D24 -0.96112 -0.00001 0.00000 0.00226 0.00241 -0.95871 D25 -2.96099 0.00000 0.00000 0.00319 0.00328 -2.95771 D26 3.00541 -0.00002 0.00000 0.00208 0.00229 3.00771 D27 0.82978 -0.00004 0.00000 0.00250 0.00255 0.83233 D28 -1.17009 -0.00003 0.00000 0.00343 0.00342 -1.16667 D29 1.14879 0.00000 0.00000 0.00776 0.00666 1.15544 D30 -1.74889 0.00005 0.00000 0.01457 0.01386 -1.73503 D31 2.98714 -0.00001 0.00000 0.00645 0.00598 2.99312 D32 0.08947 0.00003 0.00000 0.01326 0.01319 0.10266 D33 -0.58344 0.00009 0.00000 -0.00571 -0.00576 -0.58920 D34 2.80207 0.00013 0.00000 0.00111 0.00145 2.80352 D35 -0.99507 0.00001 0.00000 0.00255 0.00381 -0.99126 D36 3.04383 0.00002 0.00000 -0.00041 -0.00071 3.04312 D37 1.01480 -0.00002 0.00000 -0.01582 -0.02002 0.99478 D38 -3.11101 0.00000 0.00000 0.00532 0.00701 -3.10401 D39 0.92789 0.00002 0.00000 0.00235 0.00249 0.93038 D40 -1.10114 -0.00002 0.00000 -0.01306 -0.01682 -1.11796 D41 1.12762 -0.00002 0.00000 0.00385 0.00459 1.13221 D42 -1.11666 0.00000 0.00000 0.00089 0.00007 -1.11659 D43 3.13750 -0.00005 0.00000 -0.01452 -0.01924 3.11825 D44 2.72724 -0.00007 0.00000 0.01207 0.01204 2.73927 D45 -1.55626 -0.00007 0.00000 0.01260 0.01261 -1.54365 D46 0.55147 -0.00008 0.00000 0.01407 0.01384 0.56532 D47 0.95934 0.00001 0.00000 0.00785 0.00768 0.96702 D48 2.95903 0.00001 0.00000 0.00838 0.00826 2.96728 D49 -1.21642 0.00000 0.00000 0.00985 0.00949 -1.20694 D50 -0.83079 0.00002 0.00000 0.00016 0.00011 -0.83068 D51 1.16890 0.00002 0.00000 0.00069 0.00068 1.16958 D52 -3.00655 0.00001 0.00000 0.00216 0.00191 -3.00464 D53 0.00118 0.00000 0.00000 -0.00874 -0.00874 -0.00757 D54 1.77002 -0.00001 0.00000 0.01240 0.01253 1.78256 D55 -1.93855 0.00018 0.00000 0.02346 0.02105 -1.91750 D56 -1.77242 0.00003 0.00000 0.01243 0.01222 -1.76020 D57 -0.00358 0.00002 0.00000 0.03356 0.03350 0.02992 D58 2.57103 0.00021 0.00000 0.04463 0.04201 2.61305 D59 1.94189 -0.00020 0.00000 -0.05149 -0.04927 1.89261 D60 -2.57245 -0.00021 0.00000 -0.03036 -0.02799 -2.60045 D61 0.00215 -0.00003 0.00000 -0.01929 -0.01948 -0.01733 D62 2.05891 0.00002 0.00000 0.22681 0.22309 2.28200 D63 -2.56556 -0.00009 0.00000 0.20009 0.19826 -2.36731 D64 0.07497 0.00009 0.00000 0.25288 0.24895 0.32392 D65 -2.06011 0.00000 0.00000 -0.21683 -0.21355 -2.27367 D66 -0.07835 -0.00005 0.00000 -0.22252 -0.21900 -0.29735 D67 2.56745 0.00008 0.00000 -0.21818 -0.21728 2.35016 D68 0.00293 -0.00001 0.00000 -0.02176 -0.02174 -0.01881 D69 2.17114 0.00002 0.00000 -0.02302 -0.02292 2.14821 D70 -2.09362 0.00003 0.00000 -0.02412 -0.02397 -2.11759 D71 -2.16530 -0.00002 0.00000 -0.01956 -0.01963 -2.18494 D72 0.00290 0.00000 0.00000 -0.02082 -0.02082 -0.01792 D73 2.02133 0.00001 0.00000 -0.02192 -0.02187 1.99946 D74 2.09980 -0.00003 0.00000 -0.02137 -0.02150 2.07830 D75 -2.01518 -0.00001 0.00000 -0.02263 -0.02269 -2.03787 D76 0.00325 0.00000 0.00000 -0.02374 -0.02373 -0.02049 D77 -0.12210 -0.00015 0.00000 -0.38704 -0.38478 -0.50687 D78 1.96584 -0.00022 0.00000 -0.38155 -0.38434 1.58150 D79 -2.20238 -0.00015 0.00000 -0.37370 -0.36992 -2.57230 D80 0.12337 0.00014 0.00000 0.37562 0.37345 0.49682 D81 -1.96458 0.00020 0.00000 0.37019 0.37304 -1.59154 D82 2.20402 0.00013 0.00000 0.35886 0.35505 2.55906 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.691222 0.001800 NO RMS Displacement 0.101672 0.001200 NO Predicted change in Energy=-4.961196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312385 0.213805 0.087060 2 6 0 -1.005433 -0.447371 -1.086250 3 6 0 -1.027509 2.284950 -1.092619 4 6 0 -1.320195 1.624375 0.087090 5 1 0 -1.759297 -0.327653 0.916796 6 1 0 -1.772218 2.161766 0.916500 7 6 0 -2.871796 0.231645 -2.272694 8 1 0 -2.557716 -0.432198 -3.066519 9 6 0 -2.859849 1.614531 -2.271111 10 1 0 -2.555417 2.265274 -3.080419 11 1 0 -1.167195 3.364001 -1.139441 12 1 0 -1.143433 -1.526403 -1.135473 13 6 0 -0.029772 1.703031 -2.074081 14 1 0 -0.214668 2.099892 -3.081440 15 1 0 0.970085 2.064701 -1.797645 16 6 0 -0.028323 0.144160 -2.080494 17 1 0 -0.230485 -0.245846 -3.087361 18 1 0 0.978362 -0.216636 -1.827392 19 8 0 -3.903816 -0.203932 -1.448042 20 8 0 -3.903875 2.061094 -1.459140 21 6 0 -4.749171 0.930631 -1.322692 22 1 0 -5.523189 0.927101 -2.115560 23 1 0 -5.213222 0.932747 -0.334338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381315 0.000000 3 C 2.400507 2.732418 0.000000 4 C 1.410591 2.401653 1.383379 0.000000 5 H 1.086909 2.143558 3.376234 2.166018 0.000000 6 H 2.166557 3.377361 2.146234 1.086754 2.489452 7 C 2.828519 2.313444 3.001671 3.148928 3.423933 8 H 3.451555 2.516203 3.690624 3.963105 4.063891 9 C 3.149230 3.015658 2.279424 2.816335 3.891792 10 H 3.973233 3.706428 2.507237 3.459717 4.830612 11 H 3.383654 3.815174 1.089062 2.134030 4.266966 12 H 2.133414 1.088934 3.813356 3.384274 2.455219 13 C 2.921202 2.559679 1.515710 2.518341 4.007528 14 H 3.847297 3.330862 2.156471 3.389379 4.925926 15 H 3.491074 3.274029 2.129779 2.998583 4.532227 16 C 2.520308 1.514323 2.560713 2.925473 3.493226 17 H 3.385075 2.155366 3.319514 3.842179 4.286868 18 H 3.016277 2.130252 3.289581 3.512539 3.877844 19 O 3.040816 2.931003 3.820209 3.517731 3.194797 20 O 3.538225 3.851287 2.908252 3.042524 3.993795 21 C 3.783218 3.996294 3.967099 3.771822 3.941818 22 H 4.805330 4.833091 4.806380 4.796146 4.993643 23 H 3.988857 4.491724 4.463589 3.976381 3.883753 6 7 8 9 10 6 H 0.000000 7 C 3.886566 0.000000 8 H 4.817686 1.081430 0.000000 9 C 3.412224 1.382938 2.216542 0.000000 10 H 4.074245 2.210919 2.697509 1.082186 0.000000 11 H 2.457298 3.741868 4.478650 2.684474 2.627119 12 H 4.267148 2.715004 2.631810 3.755160 4.489247 13 C 3.491436 3.206482 3.454655 2.838308 2.776277 14 H 4.291073 3.347349 3.449866 2.808771 2.346585 15 H 3.859564 4.283202 4.504435 3.885257 3.756981 16 C 4.011717 2.851303 2.775295 3.196227 3.447488 17 H 4.919801 2.805032 2.334774 3.322774 3.422146 18 H 4.555374 3.901662 3.753099 4.275737 4.496393 19 O 3.966270 1.390987 2.117441 2.252580 3.252662 20 O 3.193394 2.252541 3.257655 1.395960 2.118626 21 C 3.923254 2.217121 3.114596 2.221881 3.111822 22 H 4.978711 2.745585 3.397947 2.755019 3.395487 23 H 3.862070 3.119462 4.047172 3.123184 4.047285 11 12 13 14 15 11 H 0.000000 12 H 4.890463 0.000000 13 C 2.219482 3.542665 0.000000 14 H 2.505322 4.218934 1.098388 0.000000 15 H 2.586384 4.219178 1.098607 1.747285 0.000000 16 C 3.542596 2.219756 1.558885 2.204881 2.182957 17 H 4.207471 2.506625 2.205708 2.345798 2.905747 18 H 4.230562 2.587713 2.182272 2.891756 2.281546 19 O 4.507158 3.076743 4.363101 4.646009 5.387377 20 O 3.047817 4.538165 3.938913 4.030337 4.885703 21 C 4.334215 4.367312 4.840859 5.002208 5.849922 22 H 5.085859 5.114931 5.548100 5.521662 6.599834 23 H 4.788477 4.822076 5.521611 5.821884 6.454136 16 17 18 19 20 16 C 0.000000 17 H 1.098524 0.000000 18 H 1.098931 1.746335 0.000000 19 O 3.942158 4.022746 4.896910 0.000000 20 O 4.368137 4.633236 5.399991 2.265053 0.000000 21 C 4.845534 4.991661 5.863069 1.420412 1.418129 22 H 5.550475 5.507533 6.607673 2.084990 2.083027 23 H 5.527577 5.813423 6.471940 2.060806 2.062216 21 22 23 21 C 0.000000 22 H 1.108042 0.000000 23 H 1.091875 1.808000 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 0.842849 -0.720667 1.455350 2 6 0 1.127551 -1.368523 0.269071 3 6 0 1.092945 1.363588 0.290974 4 6 0 0.828639 0.689778 1.469898 5 1 0 0.416304 -1.272575 2.288913 6 1 0 0.392083 1.216631 2.314219 7 6 0 -0.766901 -0.686471 -0.870174 8 1 0 -0.466917 -1.340783 -1.677253 9 6 0 -0.761199 0.696370 -0.854778 10 1 0 -0.477157 1.356673 -1.663756 11 1 0 0.947391 2.442379 0.258133 12 1 0 0.993425 -2.447648 0.211840 13 6 0 2.072024 0.796337 -0.717493 14 1 0 1.863758 1.202441 -1.716573 15 1 0 3.075931 1.159953 -0.458863 16 6 0 2.080409 -0.762367 -0.739795 17 1 0 1.858462 -1.143167 -1.746018 18 1 0 3.093920 -1.120903 -0.511987 19 8 0 -1.779002 -1.135236 -0.028089 20 8 0 -1.789578 1.129761 -0.016140 21 6 0 -2.626612 -0.006026 0.126867 22 1 0 -3.417440 -0.005248 -0.649243 23 1 0 -3.069354 -0.016072 1.124900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9700354 0.9967434 0.9245797 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 649.6585226250 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005780 -0.000948 -0.002300 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489894758 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319675 -0.000030455 0.000744185 2 6 -0.000391078 -0.000367348 -0.000624421 3 6 0.000267160 0.000100655 0.000100716 4 6 0.000156732 0.000232842 -0.000005616 5 1 -0.000092791 0.000002458 -0.000028449 6 1 -0.000186056 -0.000017658 -0.000051643 7 6 0.003983749 -0.001571405 -0.000208745 8 1 -0.000159356 0.000030826 -0.000184737 9 6 0.001386004 0.001645338 -0.000892571 10 1 0.000084478 0.000082399 0.000074605 11 1 -0.000020694 -0.000049072 -0.000165027 12 1 0.000259257 -0.000014304 -0.000012705 13 6 -0.000493385 -0.000411014 -0.000012524 14 1 -0.000010210 -0.000121542 0.000078330 15 1 -0.000074360 -0.000022963 0.000102852 16 6 0.000098004 0.000498180 0.000000615 17 1 -0.000048565 0.000127722 0.000107677 18 1 -0.000140645 0.000007262 0.000075383 19 8 -0.005774359 -0.001849571 -0.001794467 20 8 -0.003785661 0.002086786 -0.001656450 21 6 0.001612355 -0.000410563 0.003356639 22 1 0.002292778 -0.000146687 0.000305708 23 1 0.000716965 0.000198114 0.000690644 ------------------------------------------------------------------- Cartesian Forces: Max 0.005774359 RMS 0.001251971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002983830 RMS 0.000576576 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 0.00022 0.00186 0.00292 0.00413 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02368 0.02529 0.02832 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09186 0.09356 Eigenvalues --- 0.09514 0.09997 0.10655 0.10954 0.11803 Eigenvalues --- 0.11869 0.12543 0.14557 0.18547 0.18960 Eigenvalues --- 0.22666 0.25189 0.25516 0.25888 0.28323 Eigenvalues --- 0.28657 0.29880 0.30408 0.31508 0.31777 Eigenvalues --- 0.31909 0.32732 0.33952 0.35263 0.35271 Eigenvalues --- 0.35972 0.36063 0.36912 0.38790 0.39040 Eigenvalues --- 0.41432 0.41515 0.43833 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.56286 -0.56093 -0.17523 0.17448 -0.15605 D63 R13 D3 D33 D46 1 0.15465 0.12353 0.11776 -0.11772 0.11201 RFO step: Lambda0=1.063130108D-05 Lambda=-1.78754653D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05535549 RMS(Int)= 0.00369745 Iteration 2 RMS(Cart)= 0.00444336 RMS(Int)= 0.00122920 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00122918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 0.00071 0.00000 0.00266 0.00250 2.61281 R2 2.66563 0.00053 0.00000 0.00269 0.00234 2.66797 R3 2.05396 0.00002 0.00000 0.00033 0.00033 2.05429 R4 4.37178 -0.00021 0.00000 -0.01196 -0.01210 4.35967 R5 2.05779 -0.00002 0.00000 -0.00007 -0.00007 2.05772 R6 2.86166 -0.00010 0.00000 0.00001 0.00028 2.86194 R7 2.61421 0.00020 0.00000 -0.00092 -0.00109 2.61311 R8 4.30749 -0.00024 0.00000 0.03788 0.03780 4.34528 R9 2.05803 -0.00004 0.00000 -0.00033 -0.00033 2.05770 R10 2.86428 -0.00030 0.00000 -0.00242 -0.00212 2.86216 R11 2.05367 0.00003 0.00000 0.00060 0.00060 2.05426 R12 2.04361 0.00007 0.00000 -0.00024 -0.00024 2.04337 R13 2.61337 0.00210 0.00000 0.00152 0.00133 2.61470 R14 2.62858 0.00298 0.00000 0.00580 0.00570 2.63429 R15 2.04503 0.00002 0.00000 -0.00137 -0.00137 2.04367 R16 2.63798 0.00186 0.00000 -0.00359 -0.00336 2.63462 R17 2.07565 -0.00011 0.00000 -0.00031 -0.00031 2.07534 R18 2.07607 -0.00005 0.00000 0.00023 0.00023 2.07630 R19 2.94587 -0.00024 0.00000 -0.00346 -0.00272 2.94315 R20 2.07591 -0.00014 0.00000 -0.00036 -0.00036 2.07555 R21 2.07668 -0.00011 0.00000 -0.00039 -0.00039 2.07629 R22 2.68419 -0.00072 0.00000 0.00047 0.00018 2.68437 R23 2.67988 -0.00012 0.00000 0.00528 0.00524 2.68512 R24 2.09390 -0.00182 0.00000 -0.00764 -0.00764 2.08626 R25 2.06335 0.00032 0.00000 0.00360 0.00360 2.06694 A1 2.07134 -0.00009 0.00000 -0.00203 -0.00182 2.06952 A2 2.09596 0.00002 0.00000 0.00040 0.00029 2.09625 A3 2.08962 0.00006 0.00000 0.00062 0.00047 2.09010 A4 1.68691 0.00017 0.00000 0.00971 0.00999 1.69690 A5 2.07663 0.00013 0.00000 0.00147 0.00119 2.07782 A6 2.11076 -0.00030 0.00000 -0.00323 -0.00335 2.10740 A7 1.73698 0.00003 0.00000 -0.00008 0.00001 1.73699 A8 1.64003 -0.00013 0.00000 0.00058 0.00018 1.64021 A9 2.02547 0.00014 0.00000 -0.00245 -0.00210 2.02337 A10 1.70154 0.00021 0.00000 -0.00129 -0.00100 1.70054 A11 2.07447 0.00012 0.00000 0.00320 0.00296 2.07743 A12 2.10382 -0.00022 0.00000 0.00077 0.00064 2.10445 A13 1.73765 -0.00014 0.00000 -0.00248 -0.00240 1.73525 A14 1.65234 -0.00013 0.00000 -0.00612 -0.00652 1.64582 A15 2.02304 0.00012 0.00000 0.00020 0.00053 2.02357 A16 2.06725 0.00010 0.00000 0.00126 0.00146 2.06871 A17 2.09071 -0.00005 0.00000 -0.00051 -0.00064 2.09007 A18 2.09753 -0.00005 0.00000 -0.00054 -0.00064 2.09689 A19 1.53277 0.00035 0.00000 0.01068 0.01055 1.54331 A20 1.86079 -0.00006 0.00000 0.00585 0.00599 1.86677 A21 1.77481 0.00043 0.00000 0.01291 0.01416 1.78897 A22 2.22959 -0.00025 0.00000 -0.00765 -0.00728 2.22231 A23 2.04704 0.00016 0.00000 -0.01624 -0.01515 2.03189 A24 1.89532 -0.00025 0.00000 0.00840 0.00598 1.90130 A25 1.87721 -0.00017 0.00000 -0.00759 -0.00756 1.86965 A26 1.55445 0.00027 0.00000 -0.00579 -0.00602 1.54843 A27 1.77868 0.00008 0.00000 0.00547 0.00699 1.78567 A28 2.21790 -0.00019 0.00000 0.00153 0.00200 2.21990 A29 1.89029 0.00007 0.00000 0.01330 0.01118 1.90147 A30 2.04095 0.00002 0.00000 -0.01086 -0.00975 2.03120 A31 1.92233 -0.00005 0.00000 0.00106 0.00109 1.92342 A32 1.88575 -0.00017 0.00000 -0.00105 -0.00102 1.88472 A33 1.96839 0.00033 0.00000 0.00132 0.00123 1.96962 A34 1.83903 0.00010 0.00000 -0.00034 -0.00035 1.83868 A35 1.93659 -0.00012 0.00000 -0.00023 -0.00015 1.93644 A36 1.90646 -0.00011 0.00000 -0.00093 -0.00097 1.90549 A37 1.96852 0.00019 0.00000 0.00107 0.00095 1.96947 A38 1.92234 -0.00004 0.00000 -0.00006 -0.00003 1.92232 A39 1.88769 -0.00012 0.00000 -0.00135 -0.00132 1.88637 A40 1.93759 -0.00007 0.00000 -0.00089 -0.00080 1.93679 A41 1.90521 -0.00005 0.00000 0.00037 0.00035 1.90557 A42 1.83705 0.00008 0.00000 0.00084 0.00082 1.83787 A43 1.81703 -0.00058 0.00000 0.03972 0.03104 1.84807 A44 1.82012 -0.00051 0.00000 0.03564 0.02766 1.84778 A45 1.84782 0.00239 0.00000 0.03184 0.02514 1.87296 A46 1.92842 -0.00174 0.00000 -0.01620 -0.01454 1.91387 A47 1.91173 -0.00002 0.00000 0.00171 0.00334 1.91507 A48 1.92844 -0.00160 0.00000 -0.01544 -0.01380 1.91464 A49 1.91652 -0.00023 0.00000 -0.00390 -0.00231 1.91421 A50 1.92926 0.00122 0.00000 0.00304 0.00289 1.93215 D1 -1.15302 0.00006 0.00000 0.00166 0.00204 -1.15097 D2 -2.98165 -0.00011 0.00000 -0.00450 -0.00436 -2.98601 D3 0.56948 -0.00005 0.00000 0.00774 0.00775 0.57723 D4 1.74377 0.00002 0.00000 -0.00291 -0.00265 1.74112 D5 -0.08487 -0.00015 0.00000 -0.00907 -0.00905 -0.09392 D6 -2.81692 -0.00009 0.00000 0.00317 0.00305 -2.81387 D7 0.00685 -0.00007 0.00000 -0.00716 -0.00716 -0.00031 D8 2.89833 -0.00005 0.00000 -0.00632 -0.00644 2.89189 D9 -2.89085 -0.00003 0.00000 -0.00258 -0.00245 -2.89330 D10 0.00063 -0.00001 0.00000 -0.00174 -0.00173 -0.00110 D11 -3.02919 -0.00024 0.00000 -0.00770 -0.00761 -3.03681 D12 1.00428 -0.00009 0.00000 -0.00448 -0.00488 0.99941 D13 -0.97971 0.00002 0.00000 -0.02121 -0.01975 -0.99946 D14 -0.91832 -0.00005 0.00000 -0.00361 -0.00368 -0.92200 D15 3.11516 0.00010 0.00000 -0.00039 -0.00095 3.11421 D16 1.13117 0.00021 0.00000 -0.01712 -0.01582 1.11535 D17 1.12823 0.00007 0.00000 -0.00602 -0.00580 1.12243 D18 -1.12148 0.00022 0.00000 -0.00279 -0.00306 -1.12454 D19 -3.10547 0.00033 0.00000 -0.01953 -0.01793 -3.12341 D20 -0.53203 0.00001 0.00000 -0.00849 -0.00841 -0.54044 D21 -2.70741 -0.00001 0.00000 -0.00806 -0.00803 -2.71544 D22 1.57678 -0.00001 0.00000 -0.00827 -0.00826 1.56852 D23 1.21667 0.00008 0.00000 0.00276 0.00287 1.21953 D24 -0.95871 0.00006 0.00000 0.00319 0.00324 -0.95547 D25 -2.95771 0.00006 0.00000 0.00298 0.00301 -2.95470 D26 3.00771 0.00006 0.00000 0.00253 0.00259 3.01030 D27 0.83233 0.00005 0.00000 0.00296 0.00297 0.83530 D28 -1.16667 0.00005 0.00000 0.00274 0.00274 -1.16393 D29 1.15544 0.00009 0.00000 -0.00142 -0.00176 1.15368 D30 -1.73503 0.00007 0.00000 -0.00227 -0.00249 -1.73751 D31 2.99312 0.00008 0.00000 -0.00421 -0.00436 2.98877 D32 0.10266 0.00006 0.00000 -0.00506 -0.00508 0.09757 D33 -0.58920 0.00016 0.00000 0.00646 0.00644 -0.58276 D34 2.80352 0.00014 0.00000 0.00561 0.00571 2.80923 D35 -0.99126 0.00002 0.00000 -0.00225 -0.00186 -0.99312 D36 3.04312 0.00016 0.00000 0.00016 0.00002 3.04315 D37 0.99478 0.00007 0.00000 0.01214 0.01081 1.00559 D38 -3.10401 -0.00013 0.00000 -0.00460 -0.00406 -3.10806 D39 0.93038 0.00001 0.00000 -0.00219 -0.00218 0.92820 D40 -1.11796 -0.00008 0.00000 0.00978 0.00860 -1.10936 D41 1.13221 -0.00019 0.00000 -0.00294 -0.00270 1.12951 D42 -1.11659 -0.00005 0.00000 -0.00053 -0.00082 -1.11741 D43 3.11825 -0.00014 0.00000 0.01144 0.00996 3.12822 D44 2.73927 0.00000 0.00000 -0.00498 -0.00498 2.73429 D45 -1.54365 0.00000 0.00000 -0.00540 -0.00539 -1.54904 D46 0.56532 -0.00006 0.00000 -0.00646 -0.00653 0.55879 D47 0.96702 -0.00013 0.00000 0.00017 0.00011 0.96713 D48 2.96728 -0.00013 0.00000 -0.00025 -0.00030 2.96698 D49 -1.20694 -0.00018 0.00000 -0.00131 -0.00144 -1.20838 D50 -0.83068 0.00008 0.00000 0.00610 0.00608 -0.82460 D51 1.16958 0.00007 0.00000 0.00568 0.00567 1.17526 D52 -3.00464 0.00002 0.00000 0.00462 0.00454 -3.00010 D53 -0.00757 -0.00001 0.00000 0.00379 0.00379 -0.00378 D54 1.78256 0.00011 0.00000 -0.00968 -0.00970 1.77286 D55 -1.91750 -0.00005 0.00000 -0.00498 -0.00574 -1.92324 D56 -1.76020 -0.00032 0.00000 -0.01205 -0.01207 -1.77227 D57 0.02992 -0.00020 0.00000 -0.02551 -0.02556 0.00436 D58 2.61305 -0.00036 0.00000 -0.02082 -0.02159 2.59145 D59 1.89261 0.00035 0.00000 0.02479 0.02542 1.91803 D60 -2.60045 0.00047 0.00000 0.01133 0.01193 -2.58852 D61 -0.01733 0.00031 0.00000 0.01602 0.01590 -0.00143 D62 2.28200 -0.00155 0.00000 -0.12168 -0.12262 2.15938 D63 -2.36731 -0.00088 0.00000 -0.10646 -0.10691 -2.47421 D64 0.32392 -0.00159 0.00000 -0.13702 -0.13804 0.18588 D65 -2.27367 0.00130 0.00000 0.11409 0.11485 -2.15881 D66 -0.29735 0.00117 0.00000 0.11301 0.11380 -0.18355 D67 2.35016 0.00095 0.00000 0.12065 0.12063 2.47080 D68 -0.01881 0.00003 0.00000 0.00731 0.00731 -0.01150 D69 2.14821 0.00007 0.00000 0.00734 0.00737 2.15558 D70 -2.11759 0.00009 0.00000 0.00807 0.00811 -2.10948 D71 -2.18494 -0.00006 0.00000 0.00510 0.00507 -2.17987 D72 -0.01792 -0.00003 0.00000 0.00513 0.00512 -0.01280 D73 1.99946 0.00000 0.00000 0.00586 0.00587 2.00533 D74 2.07830 -0.00005 0.00000 0.00619 0.00615 2.08444 D75 -2.03787 -0.00001 0.00000 0.00622 0.00620 -2.03167 D76 -0.02049 0.00001 0.00000 0.00695 0.00695 -0.01354 D77 -0.50687 0.00159 0.00000 0.20857 0.20892 -0.29796 D78 1.58150 0.00015 0.00000 0.20020 0.19919 1.78069 D79 -2.57230 0.00053 0.00000 0.19457 0.19555 -2.37675 D80 0.49682 -0.00134 0.00000 -0.19948 -0.19976 0.29706 D81 -1.59154 0.00019 0.00000 -0.19061 -0.18956 -1.78110 D82 2.55906 -0.00013 0.00000 -0.18162 -0.18265 2.37641 Item Value Threshold Converged? Maximum Force 0.002984 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.359477 0.001800 NO RMS Displacement 0.055264 0.001200 NO Predicted change in Energy=-1.178706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349989 0.215798 0.078086 2 6 0 -1.026334 -0.444968 -1.092524 3 6 0 -1.034203 2.288590 -1.094091 4 6 0 -1.354332 1.627621 0.077562 5 1 0 -1.814545 -0.324820 0.898863 6 1 0 -1.823113 2.165943 0.897425 7 6 0 -2.858055 0.229407 -2.322340 8 1 0 -2.529848 -0.427783 -3.115813 9 6 0 -2.855815 1.613045 -2.324019 10 1 0 -2.528310 2.265260 -3.122089 11 1 0 -1.173353 3.367246 -1.147187 12 1 0 -1.161399 -1.524172 -1.145211 13 6 0 -0.023079 1.702735 -2.057615 14 1 0 -0.188297 2.099303 -3.068323 15 1 0 0.973014 2.061387 -1.763716 16 6 0 -0.024939 0.145300 -2.063306 17 1 0 -0.204028 -0.243860 -3.074652 18 1 0 0.974129 -0.217898 -1.785557 19 8 0 -3.924920 -0.220311 -1.545936 20 8 0 -3.922396 2.068377 -1.550186 21 6 0 -4.721347 0.925168 -1.278673 22 1 0 -5.606362 0.924359 -1.938648 23 1 0 -5.022995 0.927940 -0.227314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382640 0.000000 3 C 2.402122 2.733570 0.000000 4 C 1.411830 2.402563 1.382800 0.000000 5 H 1.087085 2.145072 3.377974 2.167569 0.000000 6 H 2.167539 3.378107 2.145590 1.087069 2.490778 7 C 2.834871 2.307040 3.012519 3.158436 3.431068 8 H 3.465149 2.520823 3.701756 3.975446 4.079200 9 C 3.160684 3.016455 2.299424 2.832359 3.902119 10 H 3.978676 3.704107 2.519063 3.467359 4.835910 11 H 3.385870 3.815439 1.088889 2.135195 4.269519 12 H 2.135303 1.088898 3.815226 3.386178 2.458309 13 C 2.921111 2.559404 1.514588 2.517312 4.007629 14 H 3.846688 3.328574 2.156149 3.388025 4.925405 15 H 3.492102 3.275623 2.128130 2.999166 4.533629 16 C 2.519184 1.514472 2.559626 2.923676 3.492584 17 H 3.385893 2.155334 3.320409 3.842147 4.288256 18 H 3.010446 2.129251 3.285424 3.506977 3.872241 19 O 3.075372 2.942423 3.854218 3.557882 3.231353 20 O 3.563790 3.861805 2.932265 3.072260 4.020978 21 C 3.702709 3.945256 3.935483 3.697243 3.841045 22 H 4.762981 4.854651 4.845518 4.758092 4.897937 23 H 3.753850 4.313556 4.302689 3.747211 3.623786 6 7 8 9 10 6 H 0.000000 7 C 3.897199 0.000000 8 H 4.830421 1.081303 0.000000 9 C 3.427808 1.383642 2.213182 0.000000 10 H 4.082115 2.212019 2.693051 1.081461 0.000000 11 H 2.458811 3.750365 4.485288 2.700524 2.636384 12 H 4.269330 2.709117 2.637801 3.755365 4.487348 13 C 3.490980 3.205911 3.455833 2.846648 2.779518 14 H 4.290014 3.343742 3.445472 2.811776 2.346506 15 H 3.861467 4.283142 4.504906 3.895494 3.761118 16 C 4.010281 2.846176 2.776826 3.199391 3.447045 17 H 4.919957 2.798896 2.333444 3.323179 3.420558 18 H 4.550347 3.895363 3.753864 4.279108 4.496607 19 O 4.010213 1.394005 2.110398 2.260441 3.257735 20 O 3.226036 2.260720 3.259017 1.394181 2.110242 21 C 3.830755 2.246148 3.163578 2.246361 3.162822 22 H 4.888539 2.860658 3.560750 2.861522 3.559909 23 H 3.610669 3.092579 4.049344 3.092283 4.048654 11 12 13 14 15 11 H 0.000000 12 H 4.891433 0.000000 13 C 2.218695 3.541353 0.000000 14 H 2.503753 4.216024 1.098223 0.000000 15 H 2.586941 4.218353 1.098730 1.747020 0.000000 16 C 3.541054 2.218462 1.557447 2.203378 2.181068 17 H 4.206518 2.505693 2.203710 2.343224 2.901404 18 H 4.227583 2.583965 2.181117 2.892429 2.279390 19 O 4.538797 3.081831 4.379987 4.654097 5.407710 20 O 3.067036 4.549013 3.949159 4.031029 4.900070 21 C 4.309210 4.323229 4.825462 5.012981 5.826835 22 H 5.123053 5.136394 5.638534 5.657922 6.679193 23 H 4.649314 4.665545 5.380471 5.728675 6.292643 16 17 18 19 20 16 C 0.000000 17 H 1.098334 0.000000 18 H 1.098724 1.746566 0.000000 19 O 3.951100 4.022756 4.904907 0.000000 20 O 4.376264 4.636453 5.409105 2.288693 0.000000 21 C 4.824944 4.999834 5.831122 1.420509 1.420904 22 H 5.636910 5.642734 6.680648 2.071651 2.072539 23 H 5.381816 5.718644 6.301314 2.064706 2.064437 21 22 23 21 C 0.000000 22 H 1.104001 0.000000 23 H 1.093779 1.808035 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 0.820424 -0.709165 1.465820 2 6 0 1.110281 -1.367374 0.284957 3 6 0 1.099904 1.366174 0.288941 4 6 0 0.814794 0.702652 1.468171 5 1 0 0.380572 -1.251802 2.298785 6 1 0 0.369720 1.238949 2.302446 7 6 0 -0.757251 -0.692396 -0.889420 8 1 0 -0.451812 -1.347747 -1.693434 9 6 0 -0.756308 0.691245 -0.888471 10 1 0 -0.452886 1.345304 -1.694512 11 1 0 0.958287 2.444795 0.242039 12 1 0 0.974705 -2.446603 0.234144 13 6 0 2.082927 0.783138 -0.704896 14 1 0 1.887847 1.181486 -1.709562 15 1 0 3.086870 1.142180 -0.439572 16 6 0 2.082306 -0.774285 -0.713561 17 1 0 1.874050 -1.161674 -1.719989 18 1 0 3.089402 -1.137057 -0.465872 19 8 0 -1.800534 -1.144624 -0.083008 20 8 0 -1.800199 1.144068 -0.082875 21 6 0 -2.589831 -0.000424 0.209674 22 1 0 -3.493779 -0.000815 -0.424122 23 1 0 -2.860587 0.000041 1.269412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9524364 0.9972542 0.9259069 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 648.8372684320 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004072 0.001368 0.001580 Ang= 0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575704 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 -0.000005359 0.000067837 -0.000162172 2 6 -0.000116981 0.000118473 0.000094945 3 6 0.000048125 -0.000063646 0.000136664 4 6 -0.000105930 -0.000096697 -0.000076287 5 1 0.000015626 0.000004807 0.000015975 6 1 0.000008430 -0.000006660 0.000007564 7 6 -0.001034914 0.000364682 0.000434773 8 1 0.000036328 0.000000631 0.000032468 9 6 -0.000768557 -0.000347617 0.000256627 10 1 0.000111142 0.000016396 0.000082609 11 1 -0.000040215 0.000007293 0.000029611 12 1 -0.000023672 -0.000006194 0.000062295 13 6 0.000034980 0.000064537 -0.000006059 14 1 -0.000024168 0.000021486 -0.000017893 15 1 0.000010277 0.000007050 -0.000046913 16 6 0.000029747 -0.000077203 0.000000136 17 1 0.000019332 -0.000017140 -0.000019458 18 1 0.000006434 -0.000006402 0.000000716 19 8 0.001133537 0.000007967 0.000139107 20 8 0.000732922 -0.000265253 0.000128593 21 6 0.000305570 0.000205705 -0.001240203 22 1 -0.000612521 0.000053725 0.000276910 23 1 0.000239867 -0.000053778 -0.000130007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240203 RMS 0.000306227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020646 RMS 0.000154623 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 0.00023 0.00189 0.00398 0.00457 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02371 0.02529 0.02833 0.03217 0.03486 Eigenvalues --- 0.03607 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07201 0.07205 0.07503 Eigenvalues --- 0.07549 0.07941 0.08524 0.09195 0.09438 Eigenvalues --- 0.09535 0.10113 0.10658 0.10960 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18600 0.18982 Eigenvalues --- 0.23119 0.25513 0.25770 0.25890 0.28657 Eigenvalues --- 0.29146 0.29885 0.30412 0.31510 0.31910 Eigenvalues --- 0.31963 0.32746 0.33964 0.35267 0.35272 Eigenvalues --- 0.35972 0.36064 0.37264 0.38792 0.39082 Eigenvalues --- 0.41523 0.41590 0.43837 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56298 0.56084 -0.17446 0.17437 0.15686 D63 R13 D33 D3 D46 1 -0.15612 -0.12389 0.11780 -0.11747 -0.11216 RFO step: Lambda0=6.466788110D-07 Lambda=-2.57629556D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00933810 RMS(Int)= 0.00005830 Iteration 2 RMS(Cart)= 0.00006759 RMS(Int)= 0.00002048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61281 -0.00015 0.00000 0.00117 0.00118 2.61399 R2 2.66797 -0.00015 0.00000 -0.00079 -0.00076 2.66721 R3 2.05429 0.00000 0.00000 -0.00006 -0.00006 2.05424 R4 4.35967 -0.00004 0.00000 -0.02684 -0.02684 4.33284 R5 2.05772 0.00001 0.00000 0.00009 0.00009 2.05781 R6 2.86194 0.00002 0.00000 0.00106 0.00106 2.86299 R7 2.61311 -0.00007 0.00000 -0.00098 -0.00097 2.61214 R8 4.34528 -0.00002 0.00000 0.01985 0.01985 4.36513 R9 2.05770 0.00001 0.00000 0.00003 0.00003 2.05773 R10 2.86216 0.00002 0.00000 -0.00061 -0.00061 2.86154 R11 2.05426 0.00000 0.00000 0.00009 0.00009 2.05435 R12 2.04337 -0.00001 0.00000 0.00054 0.00054 2.04391 R13 2.61470 -0.00032 0.00000 -0.00046 -0.00047 2.61424 R14 2.63429 -0.00102 0.00000 -0.00041 -0.00041 2.63388 R15 2.04367 -0.00002 0.00000 -0.00050 -0.00050 2.04317 R16 2.63462 -0.00084 0.00000 -0.00532 -0.00532 2.62930 R17 2.07534 0.00003 0.00000 0.00035 0.00035 2.07569 R18 2.07630 0.00000 0.00000 0.00012 0.00012 2.07642 R19 2.94315 0.00001 0.00000 0.00040 0.00038 2.94353 R20 2.07555 0.00002 0.00000 -0.00014 -0.00014 2.07541 R21 2.07629 0.00001 0.00000 -0.00014 -0.00014 2.07615 R22 2.68437 -0.00004 0.00000 -0.00078 -0.00078 2.68360 R23 2.68512 -0.00029 0.00000 0.00011 0.00011 2.68523 R24 2.08626 0.00033 0.00000 0.00103 0.00103 2.08729 R25 2.06694 -0.00019 0.00000 -0.00047 -0.00047 2.06647 A1 2.06952 0.00002 0.00000 -0.00169 -0.00171 2.06781 A2 2.09625 0.00000 0.00000 0.00105 0.00105 2.09731 A3 2.09010 -0.00002 0.00000 0.00047 0.00047 2.09057 A4 1.69690 -0.00005 0.00000 0.00594 0.00596 1.70286 A5 2.07782 -0.00003 0.00000 -0.00122 -0.00123 2.07659 A6 2.10740 0.00005 0.00000 -0.00381 -0.00389 2.10352 A7 1.73699 0.00001 0.00000 -0.00097 -0.00096 1.73603 A8 1.64021 0.00005 0.00000 0.00754 0.00755 1.64776 A9 2.02337 -0.00002 0.00000 -0.00014 -0.00015 2.02322 A10 1.70054 -0.00007 0.00000 -0.00553 -0.00551 1.69503 A11 2.07743 -0.00002 0.00000 0.00008 0.00007 2.07749 A12 2.10445 0.00006 0.00000 0.00395 0.00389 2.10834 A13 1.73525 0.00001 0.00000 0.00070 0.00071 1.73595 A14 1.64582 0.00004 0.00000 -0.00599 -0.00599 1.63983 A15 2.02357 -0.00003 0.00000 0.00056 0.00056 2.02413 A16 2.06871 -0.00001 0.00000 0.00132 0.00130 2.07001 A17 2.09007 0.00000 0.00000 -0.00006 -0.00006 2.09001 A18 2.09689 0.00002 0.00000 -0.00065 -0.00065 2.09625 A19 1.54331 0.00002 0.00000 0.00795 0.00798 1.55130 A20 1.86677 0.00000 0.00000 0.00569 0.00567 1.87244 A21 1.78897 -0.00027 0.00000 -0.00255 -0.00253 1.78644 A22 2.22231 -0.00001 0.00000 -0.00463 -0.00468 2.21763 A23 2.03189 -0.00007 0.00000 -0.00110 -0.00113 2.03076 A24 1.90130 0.00019 0.00000 -0.00070 -0.00071 1.90059 A25 1.86965 0.00003 0.00000 -0.00543 -0.00545 1.86419 A26 1.54843 -0.00002 0.00000 -0.00904 -0.00901 1.53942 A27 1.78567 -0.00022 0.00000 -0.00029 -0.00027 1.78539 A28 2.21990 0.00003 0.00000 0.00415 0.00408 2.22398 A29 1.90147 0.00010 0.00000 0.00140 0.00137 1.90284 A30 2.03120 -0.00003 0.00000 0.00285 0.00281 2.03401 A31 1.92342 0.00001 0.00000 -0.00092 -0.00089 1.92252 A32 1.88472 0.00003 0.00000 0.00219 0.00222 1.88695 A33 1.96962 -0.00006 0.00000 -0.00049 -0.00058 1.96904 A34 1.83868 -0.00002 0.00000 -0.00109 -0.00110 1.83757 A35 1.93644 0.00003 0.00000 0.00056 0.00059 1.93703 A36 1.90549 0.00002 0.00000 -0.00024 -0.00021 1.90528 A37 1.96947 -0.00004 0.00000 -0.00016 -0.00026 1.96921 A38 1.92232 0.00001 0.00000 0.00074 0.00077 1.92309 A39 1.88637 0.00002 0.00000 -0.00144 -0.00142 1.88496 A40 1.93679 0.00002 0.00000 -0.00038 -0.00036 1.93643 A41 1.90557 0.00001 0.00000 0.00025 0.00028 1.90585 A42 1.83787 -0.00001 0.00000 0.00104 0.00103 1.83890 A43 1.84807 -0.00024 0.00000 -0.00054 -0.00055 1.84751 A44 1.84778 -0.00019 0.00000 -0.00109 -0.00110 1.84668 A45 1.87296 0.00003 0.00000 -0.00004 -0.00006 1.87290 A46 1.91387 0.00041 0.00000 0.00430 0.00429 1.91817 A47 1.91507 -0.00032 0.00000 -0.00199 -0.00199 1.91308 A48 1.91464 0.00033 0.00000 0.00360 0.00359 1.91823 A49 1.91421 -0.00024 0.00000 -0.00337 -0.00337 1.91084 A50 1.93215 -0.00020 0.00000 -0.00241 -0.00241 1.92974 D1 -1.15097 -0.00003 0.00000 -0.00206 -0.00206 -1.15303 D2 -2.98601 0.00000 0.00000 -0.00420 -0.00421 -2.99022 D3 0.57723 0.00001 0.00000 0.00972 0.00969 0.58692 D4 1.74112 -0.00002 0.00000 -0.00280 -0.00279 1.73832 D5 -0.09392 0.00001 0.00000 -0.00494 -0.00494 -0.09886 D6 -2.81387 0.00002 0.00000 0.00898 0.00896 -2.80491 D7 -0.00031 -0.00001 0.00000 -0.00228 -0.00228 -0.00259 D8 2.89189 0.00000 0.00000 0.00029 0.00030 2.89219 D9 -2.89330 -0.00002 0.00000 -0.00163 -0.00164 -2.89494 D10 -0.00110 -0.00001 0.00000 0.00094 0.00094 -0.00016 D11 -3.03681 0.00003 0.00000 -0.00877 -0.00875 -3.04556 D12 0.99941 0.00003 0.00000 -0.00796 -0.00798 0.99143 D13 -0.99946 -0.00006 0.00000 -0.00825 -0.00825 -1.00771 D14 -0.92200 -0.00001 0.00000 -0.00867 -0.00865 -0.93065 D15 3.11421 -0.00001 0.00000 -0.00786 -0.00788 3.10633 D16 1.11535 -0.00010 0.00000 -0.00815 -0.00815 1.10720 D17 1.12243 -0.00003 0.00000 -0.00728 -0.00726 1.11517 D18 -1.12454 -0.00002 0.00000 -0.00647 -0.00649 -1.13103 D19 -3.12341 -0.00011 0.00000 -0.00676 -0.00676 -3.13017 D20 -0.54044 0.00000 0.00000 -0.02277 -0.02277 -0.56321 D21 -2.71544 0.00001 0.00000 -0.02271 -0.02270 -2.73814 D22 1.56852 0.00001 0.00000 -0.02355 -0.02355 1.54497 D23 1.21953 -0.00002 0.00000 -0.01181 -0.01183 1.20770 D24 -0.95547 -0.00002 0.00000 -0.01175 -0.01176 -0.96723 D25 -2.95470 -0.00002 0.00000 -0.01259 -0.01261 -2.96731 D26 3.01030 0.00001 0.00000 -0.00905 -0.00906 3.00124 D27 0.83530 0.00001 0.00000 -0.00899 -0.00899 0.82631 D28 -1.16393 0.00001 0.00000 -0.00983 -0.00983 -1.17376 D29 1.15368 0.00002 0.00000 -0.00245 -0.00246 1.15122 D30 -1.73751 0.00001 0.00000 -0.00513 -0.00514 -1.74265 D31 2.98877 -0.00002 0.00000 -0.00498 -0.00497 2.98380 D32 0.09757 -0.00003 0.00000 -0.00765 -0.00765 0.08993 D33 -0.58276 0.00001 0.00000 0.00716 0.00718 -0.57558 D34 2.80923 0.00000 0.00000 0.00449 0.00450 2.81374 D35 -0.99312 -0.00001 0.00000 -0.00815 -0.00813 -1.00125 D36 3.04315 -0.00004 0.00000 -0.00799 -0.00801 3.03514 D37 1.00559 0.00001 0.00000 -0.00879 -0.00879 0.99679 D38 -3.10806 0.00003 0.00000 -0.00690 -0.00688 -3.11495 D39 0.92820 0.00000 0.00000 -0.00674 -0.00676 0.92145 D40 -1.10936 0.00005 0.00000 -0.00754 -0.00754 -1.11690 D41 1.12951 0.00005 0.00000 -0.00624 -0.00623 1.12328 D42 -1.11741 0.00002 0.00000 -0.00609 -0.00610 -1.12351 D43 3.12822 0.00007 0.00000 -0.00688 -0.00689 3.12133 D44 2.73429 -0.00003 0.00000 -0.02081 -0.02083 2.71346 D45 -1.54904 -0.00003 0.00000 -0.02138 -0.02139 -1.57043 D46 0.55879 -0.00003 0.00000 -0.02049 -0.02049 0.53830 D47 0.96713 0.00002 0.00000 -0.01137 -0.01137 0.95576 D48 2.96698 0.00002 0.00000 -0.01194 -0.01192 2.95506 D49 -1.20838 0.00003 0.00000 -0.01105 -0.01103 -1.21941 D50 -0.82460 0.00000 0.00000 -0.00918 -0.00918 -0.83378 D51 1.17526 0.00000 0.00000 -0.00975 -0.00974 1.16552 D52 -3.00010 0.00000 0.00000 -0.00885 -0.00884 -3.00894 D53 -0.00378 -0.00001 0.00000 0.00948 0.00948 0.00571 D54 1.77286 0.00001 0.00000 -0.00523 -0.00526 1.76759 D55 -1.92324 0.00019 0.00000 0.01178 0.01178 -1.91146 D56 -1.77227 -0.00003 0.00000 -0.00380 -0.00377 -1.77604 D57 0.00436 -0.00001 0.00000 -0.01852 -0.01852 -0.01415 D58 2.59145 0.00017 0.00000 -0.00151 -0.00147 2.58998 D59 1.91803 -0.00023 0.00000 0.00895 0.00896 1.92699 D60 -2.58852 -0.00022 0.00000 -0.00576 -0.00579 -2.59431 D61 -0.00143 -0.00003 0.00000 0.01125 0.01126 0.00983 D62 2.15938 0.00015 0.00000 -0.00219 -0.00220 2.15718 D63 -2.47421 0.00002 0.00000 0.00532 0.00535 -2.46886 D64 0.18588 0.00021 0.00000 -0.00714 -0.00712 0.17875 D65 -2.15881 -0.00014 0.00000 -0.00484 -0.00482 -2.16363 D66 -0.18355 -0.00018 0.00000 -0.01055 -0.01056 -0.19411 D67 2.47080 0.00000 0.00000 0.00492 0.00492 2.47572 D68 -0.01150 0.00001 0.00000 0.02632 0.02632 0.01482 D69 2.15558 0.00000 0.00000 0.02688 0.02687 2.18244 D70 -2.10948 0.00000 0.00000 0.02807 0.02808 -2.08140 D71 -2.17987 0.00002 0.00000 0.02747 0.02748 -2.15239 D72 -0.01280 0.00002 0.00000 0.02803 0.02803 0.01523 D73 2.00533 0.00002 0.00000 0.02922 0.02924 2.03457 D74 2.08444 0.00002 0.00000 0.02861 0.02861 2.11305 D75 -2.03167 0.00001 0.00000 0.02917 0.02915 -2.00251 D76 -0.01354 0.00001 0.00000 0.03036 0.03036 0.01683 D77 -0.29796 -0.00032 0.00000 0.00060 0.00060 -0.29735 D78 1.78069 0.00032 0.00000 0.00728 0.00728 1.78798 D79 -2.37675 0.00013 0.00000 0.00577 0.00577 -2.37098 D80 0.29706 0.00030 0.00000 0.00612 0.00612 0.30318 D81 -1.78110 -0.00039 0.00000 -0.00101 -0.00101 -1.78211 D82 2.37641 -0.00020 0.00000 0.00184 0.00184 2.37825 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.045394 0.001800 NO RMS Displacement 0.009338 0.001200 NO Predicted change in Energy=-1.276571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356365 0.218139 0.076760 2 6 0 -1.038105 -0.441736 -1.096568 3 6 0 -1.025572 2.290962 -1.091507 4 6 0 -1.351143 1.629554 0.077792 5 1 0 -1.824014 -0.320658 0.896937 6 1 0 -1.815104 2.170100 0.898992 7 6 0 -2.853498 0.232498 -2.324113 8 1 0 -2.526564 -0.416886 -3.124894 9 6 0 -2.859900 1.615877 -2.322473 10 1 0 -2.529466 2.275413 -3.112928 11 1 0 -1.162115 3.370003 -1.143860 12 1 0 -1.176771 -1.520522 -1.149471 13 6 0 -0.024982 1.701181 -2.063088 14 1 0 -0.204422 2.090884 -3.074240 15 1 0 0.974634 2.063672 -1.786110 16 6 0 -0.023713 0.143540 -2.057701 17 1 0 -0.187129 -0.252761 -3.068845 18 1 0 0.971344 -0.215883 -1.761536 19 8 0 -3.921074 -0.224738 -1.553486 20 8 0 -3.921368 2.063596 -1.542260 21 6 0 -4.719310 0.917475 -1.279905 22 1 0 -5.608612 0.920390 -1.935004 23 1 0 -5.017264 0.913568 -0.227757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383266 0.000000 3 C 2.402263 2.732731 0.000000 4 C 1.411426 2.401532 1.382287 0.000000 5 H 1.087054 2.146247 3.378162 2.167472 0.000000 6 H 2.167178 3.377525 2.144774 1.087115 2.490775 7 C 2.829453 2.292838 3.016273 3.158795 3.426512 8 H 3.467451 2.515996 3.704063 3.978282 4.083866 9 C 3.157627 3.009244 2.309930 2.835102 3.897157 10 H 3.972738 3.697669 2.519540 3.462119 4.828692 11 H 3.385542 3.814049 1.088905 2.134790 4.268951 12 H 2.135144 1.088948 3.814922 3.385197 2.458940 13 C 2.924200 2.559819 1.514262 2.519365 4.010748 14 H 3.842259 3.319695 2.155354 3.385720 4.920250 15 H 3.508538 3.286892 2.129544 3.011948 4.551506 16 C 2.517430 1.515030 2.559037 2.920726 3.490910 17 H 3.388759 2.156327 3.329170 3.846993 4.290854 18 H 2.997655 2.128633 3.274276 3.490374 3.859078 19 O 3.071087 2.927007 3.863431 3.564269 3.226675 20 O 3.550518 3.845587 2.939474 3.069042 4.004154 21 C 3.693103 3.928402 3.945334 3.700668 3.828101 22 H 4.756255 4.842303 4.857387 4.762384 4.887052 23 H 3.738788 4.292480 4.310091 3.747858 3.603484 6 7 8 9 10 6 H 0.000000 7 C 3.901406 0.000000 8 H 4.836355 1.081589 0.000000 9 C 3.431705 1.383395 2.210682 0.000000 10 H 4.076383 2.213759 2.692327 1.081199 0.000000 11 H 2.457521 3.754692 4.486284 2.710822 2.635337 12 H 4.269000 2.695232 2.634815 3.747780 4.482641 13 C 3.492612 3.197760 3.445512 2.848037 2.775670 14 H 4.288023 3.321731 3.418160 2.800419 2.332676 15 H 3.873466 4.277528 4.494875 3.897673 3.752865 16 C 4.007251 2.843690 2.777992 3.206530 3.455022 17 H 4.925879 2.810627 2.345855 3.345531 3.446759 18 H 4.531624 3.891909 3.759589 4.283506 4.504274 19 O 4.023059 1.393789 2.109716 2.259491 3.258710 20 O 3.226051 2.259328 3.256225 1.391367 2.109326 21 C 3.840713 2.245177 3.161114 2.243240 3.162181 22 H 4.897348 2.866227 3.564150 2.861688 3.564370 23 H 3.619705 3.088762 4.045627 3.087928 4.045735 11 12 13 14 15 11 H 0.000000 12 H 4.890550 0.000000 13 C 2.218787 3.541283 0.000000 14 H 2.505930 4.206239 1.098406 0.000000 15 H 2.585475 4.228511 1.098794 1.746480 0.000000 16 C 3.541345 2.218903 1.557651 2.204122 2.181139 17 H 4.216702 2.504117 2.203572 2.343715 2.891533 18 H 4.218027 2.586717 2.181453 2.902894 2.279691 19 O 4.549924 3.061614 4.375888 4.635548 5.409149 20 O 3.078782 4.531336 3.947712 4.020373 4.902071 21 C 4.322851 4.302375 4.823307 4.998074 5.830181 22 H 5.137884 5.120189 5.639412 5.645634 6.683442 23 H 4.662134 4.639369 5.376956 5.714192 6.297146 16 17 18 19 20 16 C 0.000000 17 H 1.098258 0.000000 18 H 1.098653 1.747134 0.000000 19 O 3.947060 4.029819 4.896848 0.000000 20 O 4.375387 4.651936 5.402105 2.288362 0.000000 21 C 4.822093 5.011030 5.822372 1.420098 1.420963 22 H 5.640004 5.661656 6.679598 2.074768 2.075563 23 H 5.373750 5.723837 6.284231 2.062748 2.061910 21 22 23 21 C 0.000000 22 H 1.104546 0.000000 23 H 1.093530 1.806774 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 0.811153 -0.696632 1.471038 2 6 0 1.093580 -1.364916 0.293305 3 6 0 1.113022 1.367714 0.280148 4 6 0 0.819898 0.714742 1.462697 5 1 0 0.366180 -1.228873 2.307941 6 1 0 0.381313 1.261814 2.293464 7 6 0 -0.755010 -0.693789 -0.885428 8 1 0 -0.453071 -1.349200 -1.691099 9 6 0 -0.757935 0.689584 -0.892641 10 1 0 -0.448957 1.343118 -1.696642 11 1 0 0.977689 2.446754 0.224730 12 1 0 0.950766 -2.443648 0.251496 13 6 0 2.083520 0.769007 -0.716182 14 1 0 1.875766 1.152648 -1.724227 15 1 0 3.091650 1.130614 -0.470699 16 6 0 2.081088 -0.788565 -0.700659 17 1 0 1.887404 -1.190951 -1.704024 18 1 0 3.083430 -1.148719 -0.431148 19 8 0 -1.800892 -1.143192 -0.081179 20 8 0 -1.795194 1.145160 -0.084899 21 6 0 -2.588019 0.002888 0.207980 22 1 0 -3.495954 0.003941 -0.421046 23 1 0 -2.855310 0.006569 1.268333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532347 0.9985948 0.9270612 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 649.0934536451 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003856 0.000177 0.001536 Ang= 0.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490580547 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 -0.000061799 -0.000065091 -0.000148325 2 6 0.000185328 0.000066364 0.000169963 3 6 -0.000199606 0.000102816 -0.000156436 4 6 0.000068761 -0.000029262 0.000159746 5 1 -0.000053953 0.000010290 -0.000025834 6 1 0.000011306 0.000004610 -0.000000714 7 6 -0.000379928 -0.000034097 -0.000399781 8 1 0.000073873 -0.000021516 0.000060266 9 6 0.000676154 -0.000040623 0.000085432 10 1 -0.000044057 -0.000038620 -0.000081618 11 1 0.000082215 0.000016987 0.000055334 12 1 -0.000058351 0.000012467 -0.000029452 13 6 0.000139093 -0.000035287 -0.000013753 14 1 0.000000171 -0.000010624 0.000013981 15 1 -0.000023006 0.000008763 0.000007026 16 6 -0.000172208 -0.000037967 -0.000011625 17 1 -0.000006907 0.000001846 -0.000010084 18 1 0.000014426 0.000000257 -0.000007018 19 8 0.000336762 0.000031308 0.000110449 20 8 -0.000483502 -0.000037457 0.000041231 21 6 -0.000122884 0.000109428 0.000177418 22 1 0.000047415 0.000040275 -0.000032786 23 1 -0.000029305 -0.000054866 0.000036580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676154 RMS 0.000147379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429739 RMS 0.000054658 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00005 0.00269 0.00392 0.00479 Eigenvalues --- 0.01344 0.01443 0.01500 0.01602 0.02304 Eigenvalues --- 0.02375 0.02529 0.02835 0.03217 0.03512 Eigenvalues --- 0.03610 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05190 0.05474 0.07201 0.07205 0.07503 Eigenvalues --- 0.07549 0.07945 0.08524 0.09195 0.09445 Eigenvalues --- 0.09544 0.10140 0.10658 0.10959 0.11803 Eigenvalues --- 0.11868 0.12634 0.14564 0.18599 0.18981 Eigenvalues --- 0.23117 0.25514 0.25781 0.25892 0.28658 Eigenvalues --- 0.29170 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31967 0.32750 0.33967 0.35267 0.35273 Eigenvalues --- 0.35972 0.36064 0.37291 0.38792 0.39087 Eigenvalues --- 0.41527 0.41593 0.43837 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56286 0.56088 -0.17488 0.17412 0.15624 D63 R13 D33 D3 D46 1 -0.15622 -0.12383 0.11812 -0.11712 -0.11213 RFO step: Lambda0=1.978923102D-10 Lambda=-1.59267470D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01404440 RMS(Int)= 0.00012871 Iteration 2 RMS(Cart)= 0.00015720 RMS(Int)= 0.00003890 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61399 -0.00010 0.00000 -0.00217 -0.00219 2.61181 R2 2.66721 0.00001 0.00000 0.00010 0.00006 2.66727 R3 2.05424 0.00000 0.00000 0.00018 0.00018 2.05442 R4 4.33284 -0.00005 0.00000 0.02440 0.02440 4.35723 R5 2.05781 0.00000 0.00000 -0.00027 -0.00027 2.05754 R6 2.86299 -0.00007 0.00000 -0.00120 -0.00118 2.86181 R7 2.61214 0.00010 0.00000 0.00217 0.00215 2.61429 R8 4.36513 -0.00001 0.00000 -0.02527 -0.02528 4.33985 R9 2.05773 0.00000 0.00000 0.00026 0.00026 2.05799 R10 2.86154 0.00007 0.00000 0.00110 0.00112 2.86267 R11 2.05435 0.00000 0.00000 -0.00020 -0.00020 2.05415 R12 2.04391 -0.00001 0.00000 -0.00067 -0.00067 2.04324 R13 2.61424 -0.00004 0.00000 -0.00012 -0.00013 2.61411 R14 2.63388 -0.00008 0.00000 -0.00285 -0.00284 2.63104 R15 2.04317 0.00002 0.00000 0.00064 0.00064 2.04381 R16 2.62930 0.00043 0.00000 0.00485 0.00485 2.63415 R17 2.07569 -0.00002 0.00000 0.00033 0.00033 2.07601 R18 2.07642 -0.00002 0.00000 -0.00045 -0.00045 2.07597 R19 2.94353 0.00003 0.00000 -0.00001 0.00004 2.94357 R20 2.07541 0.00001 0.00000 -0.00040 -0.00040 2.07501 R21 2.07615 0.00001 0.00000 0.00045 0.00045 2.07660 R22 2.68360 0.00013 0.00000 0.00210 0.00209 2.68569 R23 2.68523 -0.00005 0.00000 -0.00175 -0.00176 2.68347 R24 2.08729 -0.00002 0.00000 -0.00018 -0.00018 2.08711 R25 2.06647 0.00004 0.00000 0.00027 0.00027 2.06674 A1 2.06781 0.00004 0.00000 0.00108 0.00104 2.06885 A2 2.09731 -0.00002 0.00000 0.00040 0.00042 2.09772 A3 2.09057 -0.00002 0.00000 -0.00045 -0.00044 2.09014 A4 1.70286 0.00000 0.00000 -0.00411 -0.00407 1.69879 A5 2.07659 -0.00001 0.00000 0.00175 0.00172 2.07831 A6 2.10352 0.00003 0.00000 -0.00173 -0.00178 2.10174 A7 1.73603 -0.00003 0.00000 -0.00425 -0.00424 1.73179 A8 1.64776 -0.00001 0.00000 0.00179 0.00174 1.64949 A9 2.02322 0.00000 0.00000 0.00275 0.00281 2.02603 A10 1.69503 -0.00002 0.00000 0.00343 0.00347 1.69850 A11 2.07749 -0.00001 0.00000 -0.00190 -0.00193 2.07557 A12 2.10834 -0.00002 0.00000 0.00192 0.00187 2.11021 A13 1.73595 0.00006 0.00000 0.00482 0.00483 1.74078 A14 1.63983 -0.00001 0.00000 -0.00182 -0.00188 1.63795 A15 2.02413 0.00002 0.00000 -0.00261 -0.00255 2.02158 A16 2.07001 -0.00004 0.00000 -0.00109 -0.00113 2.06888 A17 2.09001 0.00002 0.00000 0.00036 0.00037 2.09039 A18 2.09625 0.00001 0.00000 -0.00072 -0.00071 2.09554 A19 1.55130 -0.00002 0.00000 -0.00558 -0.00552 1.54578 A20 1.87244 -0.00001 0.00000 -0.00675 -0.00681 1.86563 A21 1.78644 -0.00011 0.00000 -0.00900 -0.00898 1.77746 A22 2.21763 0.00003 0.00000 0.00571 0.00559 2.22322 A23 2.03076 0.00001 0.00000 0.00251 0.00240 2.03316 A24 1.90059 0.00002 0.00000 0.00326 0.00324 1.90383 A25 1.86419 0.00003 0.00000 0.00680 0.00675 1.87094 A26 1.53942 0.00004 0.00000 0.00670 0.00676 1.54618 A27 1.78539 0.00005 0.00000 0.00746 0.00749 1.79288 A28 2.22398 -0.00004 0.00000 -0.00493 -0.00507 2.21891 A29 1.90284 -0.00008 0.00000 -0.00345 -0.00346 1.89938 A30 2.03401 0.00006 0.00000 -0.00253 -0.00263 2.03138 A31 1.92252 0.00000 0.00000 -0.00224 -0.00219 1.92033 A32 1.88695 0.00000 0.00000 0.00248 0.00253 1.88947 A33 1.96904 -0.00003 0.00000 -0.00084 -0.00098 1.96806 A34 1.83757 0.00000 0.00000 -0.00035 -0.00037 1.83721 A35 1.93703 0.00001 0.00000 -0.00004 0.00000 1.93703 A36 1.90528 0.00002 0.00000 0.00114 0.00118 1.90646 A37 1.96921 0.00003 0.00000 0.00064 0.00050 1.96971 A38 1.92309 0.00000 0.00000 0.00229 0.00233 1.92542 A39 1.88496 -0.00001 0.00000 -0.00241 -0.00236 1.88259 A40 1.93643 -0.00001 0.00000 -0.00001 0.00003 1.93645 A41 1.90585 -0.00002 0.00000 -0.00100 -0.00096 1.90489 A42 1.83890 0.00000 0.00000 0.00035 0.00033 1.83923 A43 1.84751 0.00013 0.00000 -0.00020 -0.00020 1.84731 A44 1.84668 0.00003 0.00000 0.00240 0.00239 1.84907 A45 1.87290 -0.00009 0.00000 -0.00020 -0.00022 1.87268 A46 1.91817 0.00000 0.00000 -0.00050 -0.00050 1.91767 A47 1.91308 0.00003 0.00000 -0.00163 -0.00163 1.91145 A48 1.91823 -0.00003 0.00000 -0.00076 -0.00076 1.91748 A49 1.91084 0.00007 0.00000 0.00275 0.00275 1.91359 A50 1.92974 0.00002 0.00000 0.00035 0.00035 1.93009 D1 -1.15303 -0.00004 0.00000 -0.00432 -0.00430 -1.15734 D2 -2.99022 0.00001 0.00000 0.00269 0.00269 -2.98753 D3 0.58692 -0.00004 0.00000 -0.00516 -0.00518 0.58174 D4 1.73832 -0.00003 0.00000 0.00021 0.00023 1.73855 D5 -0.09886 0.00001 0.00000 0.00722 0.00722 -0.09164 D6 -2.80491 -0.00004 0.00000 -0.00063 -0.00065 -2.80556 D7 -0.00259 0.00005 0.00000 0.01698 0.01698 0.01439 D8 2.89219 0.00002 0.00000 0.01036 0.01036 2.90255 D9 -2.89494 0.00004 0.00000 0.01234 0.01234 -2.88260 D10 -0.00016 0.00001 0.00000 0.00572 0.00572 0.00556 D11 -3.04556 0.00003 0.00000 -0.00922 -0.00921 -3.05477 D12 0.99143 0.00000 0.00000 -0.01168 -0.01162 0.97980 D13 -1.00771 0.00003 0.00000 -0.00875 -0.00877 -1.01647 D14 -0.93065 0.00000 0.00000 -0.00960 -0.00959 -0.94024 D15 3.10633 -0.00002 0.00000 -0.01207 -0.01200 3.09434 D16 1.10720 0.00000 0.00000 -0.00914 -0.00914 1.09806 D17 1.11517 0.00000 0.00000 -0.00710 -0.00705 1.10813 D18 -1.13103 -0.00003 0.00000 -0.00957 -0.00945 -1.14049 D19 -3.13017 0.00000 0.00000 -0.00664 -0.00660 -3.13676 D20 -0.56321 0.00003 0.00000 -0.01975 -0.01975 -0.58296 D21 -2.73814 0.00002 0.00000 -0.02196 -0.02195 -2.76009 D22 1.54497 0.00002 0.00000 -0.02225 -0.02226 1.52271 D23 1.20770 0.00003 0.00000 -0.02383 -0.02383 1.18387 D24 -0.96723 0.00001 0.00000 -0.02603 -0.02602 -0.99326 D25 -2.96731 0.00001 0.00000 -0.02632 -0.02633 -2.99364 D26 3.00124 -0.00002 0.00000 -0.02718 -0.02719 2.97406 D27 0.82631 -0.00003 0.00000 -0.02939 -0.02938 0.79693 D28 -1.17376 -0.00003 0.00000 -0.02968 -0.02969 -1.20346 D29 1.15122 -0.00005 0.00000 -0.00406 -0.00408 1.14714 D30 -1.74265 -0.00002 0.00000 0.00242 0.00240 -1.74026 D31 2.98380 0.00001 0.00000 0.00317 0.00317 2.98697 D32 0.08993 0.00003 0.00000 0.00965 0.00965 0.09958 D33 -0.57558 -0.00002 0.00000 -0.00447 -0.00444 -0.58002 D34 2.81374 0.00001 0.00000 0.00201 0.00204 2.81578 D35 -1.00125 0.00001 0.00000 -0.01191 -0.01196 -1.01321 D36 3.03514 0.00002 0.00000 -0.01046 -0.01047 3.02467 D37 0.99679 -0.00005 0.00000 -0.00995 -0.00995 0.98685 D38 -3.11495 0.00000 0.00000 -0.01204 -0.01211 -3.12705 D39 0.92145 0.00002 0.00000 -0.01060 -0.01061 0.91083 D40 -1.11690 -0.00005 0.00000 -0.01009 -0.01009 -1.12700 D41 1.12328 -0.00002 0.00000 -0.00975 -0.00986 1.11343 D42 -1.12351 -0.00001 0.00000 -0.00830 -0.00836 -1.13187 D43 3.12133 -0.00008 0.00000 -0.00780 -0.00784 3.11348 D44 2.71346 -0.00001 0.00000 -0.02273 -0.02274 2.69072 D45 -1.57043 -0.00001 0.00000 -0.02295 -0.02294 -1.59337 D46 0.53830 0.00000 0.00000 -0.02035 -0.02035 0.51795 D47 0.95576 0.00003 0.00000 -0.02600 -0.02601 0.92975 D48 2.95506 0.00003 0.00000 -0.02622 -0.02621 2.92885 D49 -1.21941 0.00004 0.00000 -0.02362 -0.02362 -1.24302 D50 -0.83378 -0.00004 0.00000 -0.03002 -0.03003 -0.86381 D51 1.16552 -0.00004 0.00000 -0.03025 -0.03023 1.13529 D52 -3.00894 -0.00003 0.00000 -0.02765 -0.02764 -3.03658 D53 0.00571 0.00002 0.00000 0.01384 0.01383 0.01954 D54 1.76759 0.00008 0.00000 0.02626 0.02619 1.79378 D55 -1.91146 -0.00002 0.00000 0.00357 0.00357 -1.90789 D56 -1.77604 0.00003 0.00000 0.02425 0.02432 -1.75172 D57 -0.01415 0.00009 0.00000 0.03667 0.03667 0.02252 D58 2.58998 0.00000 0.00000 0.01399 0.01405 2.60403 D59 1.92699 -0.00010 0.00000 0.00173 0.00174 1.92873 D60 -2.59431 -0.00004 0.00000 0.01415 0.01409 -2.58021 D61 0.00983 -0.00013 0.00000 -0.00853 -0.00853 0.00130 D62 2.15718 0.00004 0.00000 -0.00692 -0.00695 2.15023 D63 -2.46886 -0.00003 0.00000 -0.01731 -0.01729 -2.48615 D64 0.17875 0.00009 0.00000 0.00363 0.00364 0.18240 D65 -2.16363 0.00009 0.00000 -0.00038 -0.00035 -2.16398 D66 -0.19411 0.00011 0.00000 0.00942 0.00941 -0.18470 D67 2.47572 0.00000 0.00000 -0.01128 -0.01128 2.46444 D68 0.01482 -0.00002 0.00000 0.02970 0.02969 0.04451 D69 2.18244 -0.00001 0.00000 0.03318 0.03317 2.21561 D70 -2.08140 -0.00001 0.00000 0.03301 0.03302 -2.04838 D71 -2.15239 -0.00001 0.00000 0.03330 0.03332 -2.11908 D72 0.01523 0.00001 0.00000 0.03679 0.03679 0.05202 D73 2.03457 0.00000 0.00000 0.03662 0.03664 2.07121 D74 2.11305 -0.00002 0.00000 0.03307 0.03306 2.14611 D75 -2.00251 -0.00001 0.00000 0.03656 0.03654 -1.96597 D76 0.01683 -0.00001 0.00000 0.03639 0.03639 0.05322 D77 -0.29735 -0.00002 0.00000 0.00237 0.00237 -0.29498 D78 1.78798 -0.00011 0.00000 0.00106 0.00105 1.78903 D79 -2.37098 -0.00007 0.00000 0.00011 0.00011 -2.37087 D80 0.30318 -0.00008 0.00000 -0.00713 -0.00713 0.29604 D81 -1.78211 -0.00001 0.00000 -0.00598 -0.00598 -1.78809 D82 2.37825 -0.00006 0.00000 -0.00769 -0.00769 2.37055 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.065246 0.001800 NO RMS Displacement 0.014041 0.001200 NO Predicted change in Energy=-8.210005D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.363044 0.216514 0.074949 2 6 0 -1.038520 -0.444762 -1.094504 3 6 0 -1.026131 2.287904 -1.094512 4 6 0 -1.348101 1.627890 0.077915 5 1 0 -1.838644 -0.319759 0.892332 6 1 0 -1.807586 2.170786 0.899941 7 6 0 -2.855521 0.243726 -2.335862 8 1 0 -2.518291 -0.400150 -3.136341 9 6 0 -2.856230 1.626885 -2.314324 10 1 0 -2.536417 2.292345 -3.104646 11 1 0 -1.153190 3.368441 -1.142570 12 1 0 -1.186125 -1.521996 -1.151726 13 6 0 -0.032609 1.696035 -2.072979 14 1 0 -0.233718 2.070337 -3.086058 15 1 0 0.967362 2.073072 -1.818558 16 6 0 -0.015742 0.138674 -2.046843 17 1 0 -0.155697 -0.272468 -3.055349 18 1 0 0.977605 -0.205609 -1.727009 19 8 0 -3.919249 -0.223977 -1.568924 20 8 0 -3.922301 2.064006 -1.529808 21 6 0 -4.717668 0.915029 -1.277352 22 1 0 -5.609332 0.925294 -1.929001 23 1 0 -5.011367 0.895447 -0.224036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382108 0.000000 3 C 2.402458 2.732693 0.000000 4 C 1.411458 2.401310 1.383425 0.000000 5 H 1.087152 2.145540 3.377518 2.167313 0.000000 6 H 2.167350 3.377923 2.145281 1.087010 2.490751 7 C 2.835532 2.305749 3.011027 3.164577 3.431150 8 H 3.468034 2.522064 3.690696 3.976648 4.086391 9 C 3.150774 3.013926 2.296552 2.827943 3.886843 10 H 3.974381 3.711619 2.514283 3.461544 4.825537 11 H 3.385415 3.815230 1.089044 2.134734 4.267727 12 H 2.135053 1.088805 3.813687 3.385268 2.459538 13 C 2.927906 2.559742 1.514858 2.522203 4.014755 14 H 3.834580 3.307524 2.154417 3.383538 4.910797 15 H 3.530292 3.299591 2.131762 3.025914 4.576923 16 C 2.514614 1.514405 2.558712 2.916769 3.488822 17 H 3.390510 2.157307 3.340365 3.853638 4.291705 18 H 2.983937 2.126504 3.260769 3.468195 3.847757 19 O 3.070918 2.927869 3.860666 3.571035 3.224263 20 O 3.540942 3.847024 2.937246 3.066183 3.986317 21 C 3.683768 3.926651 3.942799 3.701203 3.810644 22 H 4.748594 4.844146 4.853741 4.762294 4.871156 23 H 3.722984 4.282217 4.310310 3.747956 3.576195 6 7 8 9 10 6 H 0.000000 7 C 3.909239 0.000000 8 H 4.838015 1.081234 0.000000 9 C 3.424468 1.383327 2.213320 0.000000 10 H 4.072184 2.211266 2.692742 1.081539 0.000000 11 H 2.456514 3.753095 4.476707 2.703030 2.630787 12 H 4.269917 2.703116 2.640436 3.749178 4.492926 13 C 3.494880 3.185458 3.421015 2.834760 2.772900 14 H 4.286647 3.282248 3.365279 2.769439 2.313450 15 H 3.885887 4.269490 4.472488 3.881330 3.738792 16 C 4.002964 2.856381 2.782101 3.217871 3.480093 17 H 4.933816 2.841332 2.367427 3.383717 3.499789 18 H 4.506152 3.907104 3.774302 4.289670 4.526147 19 O 4.036001 1.392285 2.109625 2.260823 3.256155 20 O 3.222902 2.258575 3.259487 1.393932 2.110196 21 C 3.845271 2.244701 3.165880 2.246553 3.161307 22 H 4.899738 2.865928 3.573375 2.867102 3.562833 23 H 3.626848 3.087430 4.046668 3.090133 4.046557 11 12 13 14 15 11 H 0.000000 12 H 4.890557 0.000000 13 C 2.217726 3.540484 0.000000 14 H 2.511504 4.189698 1.098579 0.000000 15 H 2.575205 4.243428 1.098557 1.746184 0.000000 16 C 3.541595 2.220102 1.557672 2.204270 2.181857 17 H 4.232014 2.499376 2.203453 2.344305 2.879665 18 H 4.201868 2.597220 2.180935 2.914489 2.280542 19 O 4.553936 3.054320 4.364228 4.598773 5.405341 20 O 3.085366 4.526479 3.944634 4.003448 4.898189 21 C 4.329308 4.292629 4.815888 4.971113 5.826966 22 H 5.142435 5.114503 5.631573 5.616683 6.677012 23 H 4.673857 4.619212 5.370993 5.691878 6.298770 16 17 18 19 20 16 C 0.000000 17 H 1.098048 0.000000 18 H 1.098892 1.747378 0.000000 19 O 3.949340 4.046743 4.899440 0.000000 20 O 4.385821 4.687610 5.403621 2.288319 0.000000 21 C 4.827313 5.038154 5.821869 1.421204 1.420032 22 H 5.649859 5.696089 6.686366 2.075298 2.074148 23 H 5.371369 5.740896 6.272084 2.062658 2.063162 21 22 23 21 C 0.000000 22 H 1.104452 0.000000 23 H 1.093672 1.807030 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 0.805558 -0.695916 1.470393 2 6 0 1.096369 -1.365329 0.296707 3 6 0 1.109006 1.367268 0.277499 4 6 0 0.820711 0.715443 1.463195 5 1 0 0.353531 -1.226406 2.304749 6 1 0 0.385024 1.264124 2.294288 7 6 0 -0.755400 -0.684885 -0.896785 8 1 0 -0.441310 -1.334359 -1.702141 9 6 0 -0.755364 0.698390 -0.884774 10 1 0 -0.458272 1.358296 -1.688508 11 1 0 0.980721 2.447486 0.225651 12 1 0 0.947086 -2.442889 0.251169 13 6 0 2.074021 0.768383 -0.724936 14 1 0 1.843993 1.135753 -1.734393 15 1 0 3.080907 1.146874 -0.501884 16 6 0 2.091486 -0.788766 -0.688554 17 1 0 1.922646 -1.206807 -1.689775 18 1 0 3.093561 -1.131125 -0.394954 19 8 0 -1.796753 -1.146984 -0.096468 20 8 0 -1.798471 1.141215 -0.073061 21 6 0 -2.586382 -0.005764 0.210004 22 1 0 -3.496356 0.000269 -0.415876 23 1 0 -2.849773 -0.018002 1.271416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530759 0.9991028 0.9275924 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 649.1360186819 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000742 0.000271 -0.000880 Ang= -0.14 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490560696 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000088332 0.000102119 0.000348827 2 6 -0.000067462 -0.000093230 -0.000319366 3 6 0.000121654 -0.000024857 0.000330642 4 6 0.000029523 0.000087087 -0.000373046 5 1 0.000011298 0.000019065 -0.000011409 6 1 0.000019666 0.000020312 0.000031907 7 6 0.000566362 -0.000037967 0.000372979 8 1 -0.000174444 0.000044848 -0.000101237 9 6 -0.001062003 0.000003452 -0.000084904 10 1 0.000145957 0.000040385 0.000114457 11 1 -0.000140872 -0.000032257 -0.000072623 12 1 0.000124757 -0.000034203 0.000066460 13 6 -0.000158343 -0.000082467 -0.000026138 14 1 0.000112915 0.000002017 -0.000007475 15 1 0.000020378 -0.000043400 0.000130212 16 6 0.000188710 0.000046478 0.000030018 17 1 -0.000115518 0.000020041 -0.000019243 18 1 0.000006193 -0.000005069 -0.000119316 19 8 -0.000312869 0.000110461 -0.000025246 20 8 0.000666384 0.000131417 -0.000026305 21 6 0.000133440 -0.000286558 -0.000246336 22 1 -0.000056591 -0.000098078 0.000038363 23 1 0.000029197 0.000110405 -0.000031224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062003 RMS 0.000213520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545435 RMS 0.000076081 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 --- -0.03895 -0.00018 0.00088 0.00323 0.00468 Eigenvalues --- 0.01345 0.01443 0.01500 0.01602 0.02303 Eigenvalues --- 0.02378 0.02529 0.02835 0.03216 0.03523 Eigenvalues --- 0.03613 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05190 0.05474 0.07201 0.07202 0.07503 Eigenvalues --- 0.07547 0.07941 0.08524 0.09188 0.09456 Eigenvalues --- 0.09541 0.10095 0.10657 0.10963 0.11802 Eigenvalues --- 0.11867 0.12637 0.14565 0.18596 0.18978 Eigenvalues --- 0.23126 0.25513 0.25767 0.25887 0.28655 Eigenvalues --- 0.29201 0.29885 0.30411 0.31510 0.31909 Eigenvalues --- 0.31963 0.32737 0.33959 0.35267 0.35273 Eigenvalues --- 0.35973 0.36063 0.37235 0.38792 0.39078 Eigenvalues --- 0.41535 0.41589 0.43836 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56221 0.56103 0.17539 -0.17479 0.15392 D63 R13 D33 D3 D46 1 -0.15377 -0.12387 0.11832 -0.11709 -0.11269 RFO step: Lambda0=2.785781846D-08 Lambda=-1.97311073D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06324670 RMS(Int)= 0.00236487 Iteration 2 RMS(Cart)= 0.00304560 RMS(Int)= 0.00065537 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00065536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61181 0.00028 0.00000 -0.00300 -0.00279 2.60902 R2 2.66727 0.00000 0.00000 0.00008 0.00050 2.66777 R3 2.05442 -0.00002 0.00000 0.00048 0.00048 2.05490 R4 4.35723 0.00002 0.00000 0.06896 0.06893 4.42616 R5 2.05754 0.00001 0.00000 0.00016 0.00016 2.05770 R6 2.86181 0.00004 0.00000 -0.00149 -0.00157 2.86024 R7 2.61429 -0.00027 0.00000 0.00301 0.00319 2.61748 R8 4.33985 0.00004 0.00000 -0.05697 -0.05707 4.28278 R9 2.05799 -0.00001 0.00000 -0.00018 -0.00018 2.05781 R10 2.86267 0.00001 0.00000 0.00130 0.00123 2.86390 R11 2.05415 0.00003 0.00000 -0.00012 -0.00012 2.05403 R12 2.04324 -0.00001 0.00000 -0.00130 -0.00130 2.04194 R13 2.61411 0.00003 0.00000 -0.00044 -0.00104 2.61306 R14 2.63104 0.00003 0.00000 -0.01117 -0.01112 2.61991 R15 2.04381 -0.00002 0.00000 0.00068 0.00068 2.04449 R16 2.63415 -0.00055 0.00000 0.00690 0.00660 2.64075 R17 2.07601 -0.00001 0.00000 -0.00123 -0.00123 2.07478 R18 2.07597 0.00003 0.00000 -0.00017 -0.00017 2.07581 R19 2.94357 -0.00008 0.00000 0.00059 0.00040 2.94398 R20 2.07501 0.00002 0.00000 0.00130 0.00130 2.07631 R21 2.07660 -0.00003 0.00000 0.00011 0.00011 2.07671 R22 2.68569 -0.00023 0.00000 0.00716 0.00760 2.69329 R23 2.68347 0.00014 0.00000 -0.00424 -0.00406 2.67941 R24 2.08711 0.00002 0.00000 -0.00154 -0.00154 2.08557 R25 2.06674 -0.00004 0.00000 0.00121 0.00121 2.06795 A1 2.06885 -0.00009 0.00000 0.00578 0.00511 2.07397 A2 2.09772 0.00005 0.00000 -0.00469 -0.00437 2.09336 A3 2.09014 0.00004 0.00000 -0.00087 -0.00052 2.08961 A4 1.69879 -0.00005 0.00000 -0.01547 -0.01504 1.68375 A5 2.07831 0.00002 0.00000 0.00027 0.00036 2.07867 A6 2.10174 -0.00002 0.00000 0.01793 0.01652 2.11826 A7 1.73179 0.00005 0.00000 0.01081 0.01105 1.74284 A8 1.64949 0.00003 0.00000 -0.03005 -0.03046 1.61904 A9 2.02603 -0.00001 0.00000 -0.00358 -0.00297 2.02306 A10 1.69850 0.00001 0.00000 0.02299 0.02338 1.72188 A11 2.07557 0.00000 0.00000 0.00048 0.00055 2.07611 A12 2.11021 0.00000 0.00000 -0.01755 -0.01900 2.09122 A13 1.74078 -0.00006 0.00000 -0.01319 -0.01291 1.72787 A14 1.63795 0.00002 0.00000 0.02628 0.02593 1.66388 A15 2.02158 0.00002 0.00000 0.00178 0.00237 2.02396 A16 2.06888 0.00009 0.00000 -0.00530 -0.00602 2.06286 A17 2.09039 -0.00004 0.00000 0.00114 0.00151 2.09190 A18 2.09554 -0.00004 0.00000 0.00474 0.00508 2.10061 A19 1.54578 0.00003 0.00000 -0.03248 -0.03184 1.51394 A20 1.86563 0.00004 0.00000 -0.01645 -0.01784 1.84779 A21 1.77746 0.00006 0.00000 0.02526 0.02627 1.80373 A22 2.22322 -0.00003 0.00000 0.00877 0.00816 2.23139 A23 2.03316 0.00001 0.00000 0.00077 0.00105 2.03421 A24 1.90383 -0.00005 0.00000 0.00528 0.00510 1.90893 A25 1.87094 -0.00005 0.00000 0.01706 0.01585 1.88679 A26 1.54618 -0.00003 0.00000 0.02748 0.02804 1.57422 A27 1.79288 -0.00010 0.00000 -0.00768 -0.00671 1.78617 A28 2.21891 0.00001 0.00000 -0.01061 -0.01108 2.20784 A29 1.89938 0.00013 0.00000 -0.00024 -0.00079 1.89860 A30 2.03138 -0.00006 0.00000 -0.01129 -0.01120 2.02018 A31 1.92033 0.00000 0.00000 0.00497 0.00614 1.92647 A32 1.88947 -0.00004 0.00000 -0.00945 -0.00845 1.88102 A33 1.96806 0.00009 0.00000 0.00239 -0.00112 1.96694 A34 1.83721 0.00002 0.00000 0.00459 0.00407 1.84127 A35 1.93703 -0.00005 0.00000 -0.00172 -0.00077 1.93626 A36 1.90646 -0.00003 0.00000 -0.00093 0.00018 1.90664 A37 1.96971 -0.00007 0.00000 0.00126 -0.00215 1.96756 A38 1.92542 0.00000 0.00000 -0.00591 -0.00482 1.92060 A39 1.88259 0.00005 0.00000 0.00783 0.00886 1.89145 A40 1.93645 0.00002 0.00000 0.00143 0.00231 1.93877 A41 1.90489 0.00000 0.00000 0.00002 0.00115 1.90604 A42 1.83923 -0.00001 0.00000 -0.00477 -0.00528 1.83396 A43 1.84731 -0.00012 0.00000 0.00661 0.00541 1.85272 A44 1.84907 -0.00009 0.00000 0.01025 0.00822 1.85728 A45 1.87268 0.00010 0.00000 0.00518 0.00435 1.87704 A46 1.91767 -0.00004 0.00000 -0.00095 -0.00065 1.91701 A47 1.91145 0.00001 0.00000 -0.00573 -0.00564 1.90581 A48 1.91748 0.00009 0.00000 -0.00217 -0.00192 1.91556 A49 1.91359 -0.00013 0.00000 0.00614 0.00631 1.91990 A50 1.93009 -0.00002 0.00000 -0.00225 -0.00227 1.92781 D1 -1.15734 0.00001 0.00000 0.01861 0.01903 -1.13831 D2 -2.98753 -0.00002 0.00000 0.01522 0.01508 -2.97245 D3 0.58174 0.00002 0.00000 -0.02234 -0.02292 0.55881 D4 1.73855 0.00000 0.00000 0.01952 0.02000 1.75856 D5 -0.09164 -0.00003 0.00000 0.01613 0.01605 -0.07559 D6 -2.80556 0.00001 0.00000 -0.02143 -0.02195 -2.82751 D7 0.01439 -0.00002 0.00000 -0.02141 -0.02139 -0.00700 D8 2.90255 0.00001 0.00000 -0.01822 -0.01815 2.88439 D9 -2.88260 -0.00002 0.00000 -0.02176 -0.02180 -2.90440 D10 0.00556 0.00001 0.00000 -0.01857 -0.01857 -0.01301 D11 -3.05477 -0.00002 0.00000 0.05527 0.05543 -2.99934 D12 0.97980 -0.00001 0.00000 0.06142 0.06100 1.04080 D13 -1.01647 0.00000 0.00000 0.05080 0.05094 -0.96553 D14 -0.94024 0.00000 0.00000 0.05410 0.05443 -0.88580 D15 3.09434 0.00001 0.00000 0.06025 0.06000 -3.12885 D16 1.09806 0.00002 0.00000 0.04963 0.04995 1.14801 D17 1.10813 0.00000 0.00000 0.04557 0.04638 1.15451 D18 -1.14049 0.00001 0.00000 0.05172 0.05195 -1.08854 D19 -3.13676 0.00002 0.00000 0.04110 0.04190 -3.09487 D20 -0.58296 0.00002 0.00000 0.11789 0.11787 -0.46510 D21 -2.76009 0.00004 0.00000 0.11962 0.12011 -2.63998 D22 1.52271 0.00002 0.00000 0.12404 0.12402 1.64673 D23 1.18387 -0.00001 0.00000 0.08477 0.08413 1.26800 D24 -0.99326 0.00000 0.00000 0.08650 0.08637 -0.90689 D25 -2.99364 -0.00002 0.00000 0.09092 0.09028 -2.90336 D26 2.97406 0.00006 0.00000 0.08071 0.08042 3.05447 D27 0.79693 0.00007 0.00000 0.08244 0.08266 0.87959 D28 -1.20346 0.00005 0.00000 0.08685 0.08657 -1.11688 D29 1.14714 0.00005 0.00000 0.01501 0.01452 1.16166 D30 -1.74026 0.00002 0.00000 0.01235 0.01182 -1.72844 D31 2.98697 -0.00002 0.00000 0.01361 0.01375 3.00072 D32 0.09958 -0.00005 0.00000 0.01095 0.01104 0.11062 D33 -0.58002 0.00002 0.00000 -0.02664 -0.02601 -0.60603 D34 2.81578 -0.00001 0.00000 -0.02931 -0.02872 2.78706 D35 -1.01321 -0.00004 0.00000 0.06444 0.06479 -0.94842 D36 3.02467 -0.00002 0.00000 0.06174 0.06169 3.08636 D37 0.98685 0.00005 0.00000 0.06741 0.06706 1.05391 D38 -3.12705 -0.00002 0.00000 0.06089 0.06113 -3.06592 D39 0.91083 -0.00001 0.00000 0.05820 0.05803 0.96886 D40 -1.12700 0.00006 0.00000 0.06386 0.06340 -1.06359 D41 1.11343 -0.00004 0.00000 0.05524 0.05507 1.16850 D42 -1.13187 -0.00002 0.00000 0.05255 0.05197 -1.07990 D43 3.11348 0.00005 0.00000 0.05822 0.05734 -3.11236 D44 2.69072 0.00003 0.00000 0.12455 0.12400 2.81472 D45 -1.59337 0.00004 0.00000 0.12742 0.12738 -1.46598 D46 0.51795 0.00002 0.00000 0.12128 0.12115 0.63910 D47 0.92975 0.00000 0.00000 0.08428 0.08442 1.01417 D48 2.92885 0.00001 0.00000 0.08715 0.08781 3.01666 D49 -1.24302 0.00000 0.00000 0.08101 0.08158 -1.16145 D50 -0.86381 0.00006 0.00000 0.08535 0.08516 -0.77865 D51 1.13529 0.00007 0.00000 0.08823 0.08855 1.22383 D52 -3.03658 0.00005 0.00000 0.08208 0.08231 -2.95427 D53 0.01954 -0.00002 0.00000 -0.07313 -0.07302 -0.05348 D54 1.79378 -0.00010 0.00000 -0.02702 -0.02750 1.76629 D55 -1.90789 0.00005 0.00000 -0.07234 -0.07254 -1.98043 D56 -1.75172 -0.00009 0.00000 -0.01979 -0.01918 -1.77090 D57 0.02252 -0.00016 0.00000 0.02632 0.02635 0.04887 D58 2.60403 -0.00001 0.00000 -0.01900 -0.01869 2.58534 D59 1.92873 0.00005 0.00000 -0.04959 -0.04919 1.87954 D60 -2.58021 -0.00003 0.00000 -0.00349 -0.00366 -2.58388 D61 0.00130 0.00013 0.00000 -0.04881 -0.04871 -0.04741 D62 2.15023 -0.00001 0.00000 -0.01317 -0.01404 2.13619 D63 -2.48615 0.00006 0.00000 -0.03713 -0.03677 -2.52292 D64 0.18240 -0.00006 0.00000 -0.00838 -0.00825 0.17414 D65 -2.16398 -0.00006 0.00000 0.06902 0.07013 -2.09385 D66 -0.18470 -0.00011 0.00000 0.08456 0.08452 -0.10017 D67 2.46444 0.00004 0.00000 0.04447 0.04448 2.50891 D68 0.04451 -0.00001 0.00000 -0.15468 -0.15459 -0.11008 D69 2.21561 -0.00004 0.00000 -0.16044 -0.16079 2.05483 D70 -2.04838 -0.00003 0.00000 -0.16539 -0.16519 -2.21357 D71 -2.11908 -0.00005 0.00000 -0.16169 -0.16125 -2.28033 D72 0.05202 -0.00007 0.00000 -0.16744 -0.16744 -0.11542 D73 2.07121 -0.00007 0.00000 -0.17239 -0.17185 1.89936 D74 2.14611 -0.00003 0.00000 -0.16572 -0.16585 1.98026 D75 -1.96597 -0.00005 0.00000 -0.17147 -0.17204 -2.13802 D76 0.05322 -0.00005 0.00000 -0.17643 -0.17645 -0.12323 D77 -0.29498 -0.00001 0.00000 0.06086 0.06075 -0.23423 D78 1.78903 0.00013 0.00000 0.06078 0.06065 1.84968 D79 -2.37087 0.00009 0.00000 0.05369 0.05383 -2.31704 D80 0.29604 0.00010 0.00000 -0.09007 -0.08986 0.20618 D81 -1.78809 0.00004 0.00000 -0.09077 -0.09056 -1.87865 D82 2.37055 0.00010 0.00000 -0.09054 -0.09057 2.27999 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.294128 0.001800 NO RMS Displacement 0.063286 0.001200 NO Predicted change in Energy=-1.067655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340338 0.205387 0.077946 2 6 0 -0.998085 -0.452668 -1.086519 3 6 0 -1.075512 2.278088 -1.102270 4 6 0 -1.386144 1.616359 0.074232 5 1 0 -1.785774 -0.346386 0.902318 6 1 0 -1.876472 2.143991 0.888258 7 6 0 -2.871929 0.210877 -2.325242 8 1 0 -2.535045 -0.477143 -3.087293 9 6 0 -2.836119 1.592886 -2.354109 10 1 0 -2.497641 2.210858 -3.175113 11 1 0 -1.234116 3.353892 -1.159664 12 1 0 -1.114388 -1.534131 -1.137407 13 6 0 -0.016458 1.713251 -2.027545 14 1 0 -0.119389 2.141753 -3.033147 15 1 0 0.962735 2.052162 -1.662912 16 6 0 -0.033557 0.156389 -2.081324 17 1 0 -0.261809 -0.201600 -3.094718 18 1 0 0.974307 -0.223977 -1.864017 19 8 0 -3.937281 -0.205314 -1.541718 20 8 0 -3.926017 2.086374 -1.632038 21 6 0 -4.709714 0.961372 -1.270674 22 1 0 -5.636479 0.944451 -1.869701 23 1 0 -4.945294 0.996794 -0.202608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380634 0.000000 3 C 2.399820 2.731899 0.000000 4 C 1.411721 2.403914 1.385112 0.000000 5 H 1.087408 2.141780 3.377974 2.167441 0.000000 6 H 2.168463 3.378453 2.149819 1.086948 2.492067 7 C 2.849756 2.342224 2.999356 3.152842 3.450713 8 H 3.451363 2.523081 3.696194 3.962065 4.061465 9 C 3.174493 3.028109 2.266349 2.828394 3.932978 10 H 3.992951 3.702062 2.514687 3.485268 4.865357 11 H 3.384678 3.814572 1.088946 2.136500 4.271786 12 H 2.134023 1.088888 3.812579 3.386370 2.453971 13 C 2.908506 2.557407 1.515510 2.510557 3.994582 14 H 3.862529 3.360430 2.158945 3.396543 4.945256 15 H 3.427143 3.232834 2.125985 2.953781 4.459567 16 C 2.524386 1.513573 2.558481 2.933842 3.496451 17 H 3.375597 2.153602 3.283415 3.822479 4.280156 18 H 3.051746 2.132401 3.323003 3.565863 3.909686 19 O 3.088057 2.984503 3.814462 3.526767 3.259171 20 O 3.626003 3.913708 2.905647 3.095678 4.113626 21 C 3.707154 3.976130 3.869048 3.644709 3.870601 22 H 4.774555 4.907139 4.813519 4.721831 4.917142 23 H 3.701452 4.296824 4.174484 3.623265 3.606599 6 7 8 9 10 6 H 0.000000 7 C 3.880006 0.000000 8 H 4.807188 1.080548 0.000000 9 C 3.426015 1.382774 2.216579 0.000000 10 H 4.111120 2.205062 2.689695 1.081899 0.000000 11 H 2.463832 3.730891 4.481628 2.663504 2.639139 12 H 4.267630 2.746808 2.633922 3.771333 4.482251 13 C 3.485269 3.240288 3.502024 2.841060 2.778632 14 H 4.297065 3.435970 3.563277 2.853589 2.383487 15 H 3.818115 4.305073 4.545405 3.888441 3.779700 16 C 4.020612 2.849354 2.769617 3.161058 3.389532 17 H 4.896227 2.752264 2.289887 3.224245 3.290192 18 H 4.616193 3.898122 3.725057 4.249768 4.438673 19 O 3.958654 1.386398 2.104509 2.259659 3.252450 20 O 3.248976 2.260337 3.259476 1.397424 2.106380 21 C 3.753243 2.247846 3.177832 2.254551 3.175118 22 H 4.814861 2.896271 3.622479 2.914985 3.627698 23 H 3.453073 3.069541 4.037721 3.071302 4.037418 11 12 13 14 15 11 H 0.000000 12 H 4.889539 0.000000 13 C 2.219823 3.541650 0.000000 14 H 2.494361 4.253937 1.097927 0.000000 15 H 2.602675 4.177570 1.098470 1.748302 0.000000 16 C 3.537630 2.217438 1.557885 2.203408 2.182114 17 H 4.163093 2.516664 2.205836 2.348485 2.937519 18 H 4.263144 2.570431 2.182020 2.856522 2.285035 19 O 4.485645 3.146100 4.392013 4.723281 5.396391 20 O 3.012651 4.610637 3.947189 4.056672 4.888969 21 C 4.220931 4.378546 4.812986 5.056748 5.789676 22 H 5.068566 5.208544 5.674558 5.764150 6.694730 23 H 4.499412 4.685645 5.304444 5.710712 6.176657 16 17 18 19 20 16 C 0.000000 17 H 1.098736 0.000000 18 H 1.098950 1.744451 0.000000 19 O 3.957406 3.990103 4.922187 0.000000 20 O 4.367831 4.560776 5.422611 2.293495 0.000000 21 C 4.813689 4.946060 5.836541 1.425228 1.417885 22 H 5.662029 5.630380 6.713252 2.077693 2.070303 23 H 5.325506 5.633425 6.268352 2.062612 2.066248 21 22 23 21 C 0.000000 22 H 1.103636 0.000000 23 H 1.094311 1.805457 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 0.849607 -0.769539 1.438603 2 6 0 1.159486 -1.373501 0.236373 3 6 0 1.046539 1.354152 0.338472 4 6 0 0.785606 0.639563 1.495974 5 1 0 0.440282 -1.361517 2.253754 6 1 0 0.317214 1.125730 2.347858 7 6 0 -0.764742 -0.685690 -0.908301 8 1 0 -0.445821 -1.336447 -1.709791 9 6 0 -0.747689 0.696691 -0.880065 10 1 0 -0.445980 1.353137 -1.685395 11 1 0 0.872245 2.429040 0.331973 12 1 0 1.055360 -2.453450 0.143936 13 6 0 2.079864 0.843575 -0.645561 14 1 0 1.936465 1.312132 -1.628075 15 1 0 3.066741 1.180928 -0.300737 16 6 0 2.080871 -0.709775 -0.764337 17 1 0 1.822054 -1.028409 -1.783507 18 1 0 3.100491 -1.084445 -0.597941 19 8 0 -1.796718 -1.149364 -0.106969 20 8 0 -1.818002 1.144024 -0.100888 21 6 0 -2.574138 -0.006145 0.239358 22 1 0 -3.520921 -0.011297 -0.327730 23 1 0 -2.772790 -0.018667 1.315414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9475132 0.9975098 0.9271671 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 648.7962096936 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.021207 -0.000930 -0.006151 Ang= -2.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490410786 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260967 0.000384964 0.000972612 2 6 -0.000235172 -0.000523357 -0.000835012 3 6 0.000243068 0.000131702 0.000897104 4 6 -0.000053433 0.000059338 -0.000983706 5 1 -0.000038719 0.000054314 -0.000063995 6 1 -0.000041717 0.000020125 0.000039579 7 6 0.001745327 -0.000312152 0.000127745 8 1 -0.000105539 0.000078918 -0.000142896 9 6 -0.002382370 0.000298011 -0.000546373 10 1 0.000229121 0.000100183 0.000220070 11 1 -0.000139356 -0.000038257 -0.000013475 12 1 0.000147798 -0.000068801 0.000175531 13 6 -0.000427908 -0.000478795 -0.000214293 14 1 -0.000094487 -0.000196275 -0.000043569 15 1 0.000129120 -0.000076128 0.000042831 16 6 0.000532916 0.000320608 -0.000109953 17 1 0.000046976 0.000021783 -0.000107874 18 1 -0.000003080 0.000221308 0.000110269 19 8 -0.001080561 0.001025198 0.000291853 20 8 0.002362478 0.000460718 0.000420846 21 6 -0.000308025 -0.001434213 -0.000257299 22 1 -0.000193134 -0.000355206 0.000048643 23 1 -0.000072337 0.000306014 -0.000028639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002382370 RMS 0.000605180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001084972 RMS 0.000221526 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 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00063 0.00100 0.00326 0.00482 Eigenvalues --- 0.01345 0.01443 0.01500 0.01602 0.02302 Eigenvalues --- 0.02383 0.02529 0.02835 0.03216 0.03532 Eigenvalues --- 0.03617 0.04079 0.04362 0.04645 0.05186 Eigenvalues --- 0.05187 0.05473 0.07197 0.07205 0.07503 Eigenvalues --- 0.07550 0.07943 0.08523 0.09184 0.09501 Eigenvalues --- 0.09541 0.10108 0.10657 0.10970 0.11802 Eigenvalues --- 0.11868 0.12659 0.14562 0.18581 0.18977 Eigenvalues --- 0.23257 0.25509 0.25865 0.25915 0.28644 Eigenvalues --- 0.29457 0.29890 0.30411 0.31510 0.31908 Eigenvalues --- 0.32008 0.32737 0.33959 0.35268 0.35273 Eigenvalues --- 0.35973 0.36064 0.37321 0.38793 0.39089 Eigenvalues --- 0.41548 0.41627 0.43833 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56338 0.55991 0.17588 -0.17384 0.15510 D63 R13 D3 D33 D56 1 -0.15246 -0.12403 -0.11826 0.11700 0.11369 RFO step: Lambda0=2.897697395D-08 Lambda=-2.86226673D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03431898 RMS(Int)= 0.00076937 Iteration 2 RMS(Cart)= 0.00101082 RMS(Int)= 0.00024371 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00024371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60902 0.00077 0.00000 0.00391 0.00401 2.61303 R2 2.66777 -0.00012 0.00000 -0.00083 -0.00066 2.66710 R3 2.05490 -0.00006 0.00000 -0.00059 -0.00059 2.05432 R4 4.42616 -0.00008 0.00000 -0.06510 -0.06510 4.36106 R5 2.05770 0.00004 0.00000 0.00014 0.00014 2.05784 R6 2.86024 0.00032 0.00000 0.00214 0.00211 2.86235 R7 2.61748 -0.00066 0.00000 -0.00420 -0.00413 2.61335 R8 4.28278 -0.00012 0.00000 0.05428 0.05423 4.33701 R9 2.05781 -0.00002 0.00000 -0.00011 -0.00011 2.05770 R10 2.86390 0.00019 0.00000 -0.00133 -0.00136 2.86254 R11 2.05403 0.00006 0.00000 0.00026 0.00026 2.05430 R12 2.04194 0.00002 0.00000 0.00137 0.00137 2.04331 R13 2.61306 0.00006 0.00000 0.00141 0.00129 2.61436 R14 2.61991 0.00061 0.00000 0.01089 0.01102 2.63093 R15 2.04449 -0.00004 0.00000 -0.00085 -0.00085 2.04365 R16 2.64075 -0.00108 0.00000 -0.00810 -0.00824 2.63251 R17 2.07478 -0.00003 0.00000 0.00044 0.00044 2.07522 R18 2.07581 0.00011 0.00000 0.00056 0.00056 2.07637 R19 2.94398 -0.00040 0.00000 -0.00079 -0.00086 2.94312 R20 2.07631 0.00008 0.00000 -0.00042 -0.00042 2.07589 R21 2.07671 -0.00006 0.00000 -0.00048 -0.00048 2.07624 R22 2.69329 -0.00082 0.00000 -0.00916 -0.00904 2.68425 R23 2.67941 0.00104 0.00000 0.00571 0.00563 2.68504 R24 2.08557 0.00014 0.00000 0.00159 0.00159 2.08716 R25 2.06795 0.00000 0.00000 -0.00124 -0.00124 2.06671 A1 2.07397 -0.00020 0.00000 -0.00399 -0.00411 2.06986 A2 2.09336 0.00011 0.00000 0.00236 0.00241 2.09577 A3 2.08961 0.00008 0.00000 0.00057 0.00063 2.09024 A4 1.68375 -0.00022 0.00000 0.01102 0.01112 1.69486 A5 2.07867 -0.00001 0.00000 -0.00176 -0.00178 2.07689 A6 2.11826 -0.00008 0.00000 -0.00826 -0.00870 2.10956 A7 1.74284 0.00017 0.00000 -0.00338 -0.00331 1.73954 A8 1.61904 0.00009 0.00000 0.01855 0.01848 1.63751 A9 2.02306 0.00008 0.00000 -0.00002 0.00004 2.02309 A10 1.72188 -0.00005 0.00000 -0.01930 -0.01921 1.70267 A11 2.07611 -0.00005 0.00000 0.00099 0.00095 2.07706 A12 2.09122 0.00000 0.00000 0.01131 0.01081 2.10203 A13 1.72787 -0.00008 0.00000 0.00496 0.00504 1.73291 A14 1.66388 0.00001 0.00000 -0.01399 -0.01400 1.64988 A15 2.02396 0.00011 0.00000 0.00071 0.00076 2.02472 A16 2.06286 0.00026 0.00000 0.00538 0.00523 2.06809 A17 2.09190 -0.00011 0.00000 -0.00167 -0.00160 2.09030 A18 2.10061 -0.00013 0.00000 -0.00305 -0.00298 2.09763 A19 1.51394 0.00004 0.00000 0.02539 0.02562 1.53955 A20 1.84779 0.00012 0.00000 0.01826 0.01786 1.86565 A21 1.80373 0.00008 0.00000 -0.01311 -0.01265 1.79108 A22 2.23139 0.00003 0.00000 -0.00779 -0.00824 2.22315 A23 2.03421 0.00019 0.00000 -0.00156 -0.00156 2.03264 A24 1.90893 -0.00032 0.00000 -0.00721 -0.00747 1.90146 A25 1.88679 -0.00011 0.00000 -0.01558 -0.01585 1.87094 A26 1.57422 -0.00003 0.00000 -0.02373 -0.02349 1.55074 A27 1.78617 -0.00041 0.00000 -0.00531 -0.00495 1.78122 A28 2.20784 0.00001 0.00000 0.01195 0.01154 2.21938 A29 1.89860 0.00029 0.00000 0.00415 0.00352 1.90212 A30 2.02018 -0.00002 0.00000 0.01120 0.01101 2.03118 A31 1.92647 0.00003 0.00000 -0.00226 -0.00199 1.92449 A32 1.88102 -0.00008 0.00000 0.00258 0.00281 1.88384 A33 1.96694 0.00028 0.00000 0.00321 0.00240 1.96934 A34 1.84127 0.00011 0.00000 -0.00168 -0.00181 1.83946 A35 1.93626 -0.00017 0.00000 -0.00018 0.00003 1.93629 A36 1.90664 -0.00017 0.00000 -0.00192 -0.00166 1.90499 A37 1.96756 -0.00016 0.00000 0.00213 0.00134 1.96890 A38 1.92060 0.00007 0.00000 0.00068 0.00094 1.92154 A39 1.89145 0.00014 0.00000 -0.00357 -0.00333 1.88813 A40 1.93877 0.00001 0.00000 -0.00204 -0.00183 1.93694 A41 1.90604 -0.00006 0.00000 -0.00080 -0.00054 1.90550 A42 1.83396 0.00002 0.00000 0.00362 0.00349 1.83745 A43 1.85272 0.00019 0.00000 -0.00303 -0.00384 1.84889 A44 1.85728 0.00003 0.00000 -0.00756 -0.00895 1.84833 A45 1.87704 -0.00023 0.00000 -0.00322 -0.00404 1.87300 A46 1.91701 -0.00007 0.00000 0.00052 0.00072 1.91773 A47 1.90581 0.00020 0.00000 0.00629 0.00648 1.91229 A48 1.91556 0.00043 0.00000 0.00247 0.00266 1.91822 A49 1.91990 -0.00022 0.00000 -0.00780 -0.00758 1.91232 A50 1.92781 -0.00011 0.00000 0.00163 0.00161 1.92943 D1 -1.13831 0.00000 0.00000 -0.00991 -0.00979 -1.14810 D2 -2.97245 -0.00006 0.00000 -0.01216 -0.01218 -2.98463 D3 0.55881 -0.00004 0.00000 0.01744 0.01730 0.57611 D4 1.75856 0.00000 0.00000 -0.01467 -0.01454 1.74401 D5 -0.07559 -0.00006 0.00000 -0.01692 -0.01693 -0.09252 D6 -2.82751 -0.00004 0.00000 0.01269 0.01255 -2.81496 D7 -0.00700 0.00000 0.00000 0.00163 0.00163 -0.00537 D8 2.88439 0.00006 0.00000 0.00409 0.00410 2.88849 D9 -2.90440 -0.00001 0.00000 0.00612 0.00611 -2.89829 D10 -0.01301 0.00005 0.00000 0.00857 0.00857 -0.00443 D11 -2.99934 -0.00004 0.00000 -0.02818 -0.02798 -3.02732 D12 1.04080 -0.00010 0.00000 -0.03087 -0.03118 1.00962 D13 -0.96553 0.00018 0.00000 -0.02449 -0.02438 -0.98991 D14 -0.88580 -0.00007 0.00000 -0.02782 -0.02760 -0.91340 D15 -3.12885 -0.00013 0.00000 -0.03051 -0.03081 3.12353 D16 1.14801 0.00015 0.00000 -0.02413 -0.02401 1.12400 D17 1.15451 0.00006 0.00000 -0.02425 -0.02396 1.13055 D18 -1.08854 0.00000 0.00000 -0.02694 -0.02716 -1.11570 D19 -3.09487 0.00027 0.00000 -0.02057 -0.02036 -3.11523 D20 -0.46510 0.00003 0.00000 -0.05949 -0.05947 -0.52456 D21 -2.63998 0.00009 0.00000 -0.05890 -0.05877 -2.69875 D22 1.64673 -0.00005 0.00000 -0.06160 -0.06158 1.58515 D23 1.26800 -0.00019 0.00000 -0.03611 -0.03627 1.23173 D24 -0.90689 -0.00013 0.00000 -0.03552 -0.03557 -0.94246 D25 -2.90336 -0.00027 0.00000 -0.03821 -0.03838 -2.94174 D26 3.05447 0.00006 0.00000 -0.03048 -0.03055 3.02393 D27 0.87959 0.00012 0.00000 -0.02989 -0.02984 0.84974 D28 -1.11688 -0.00002 0.00000 -0.03259 -0.03266 -1.14954 D29 1.16166 0.00014 0.00000 -0.00528 -0.00543 1.15623 D30 -1.72844 0.00008 0.00000 -0.00796 -0.00812 -1.73656 D31 3.00072 -0.00001 0.00000 -0.01098 -0.01096 2.98976 D32 0.11062 -0.00007 0.00000 -0.01367 -0.01365 0.09697 D33 -0.60603 0.00016 0.00000 0.02010 0.02026 -0.58577 D34 2.78706 0.00010 0.00000 0.01742 0.01757 2.80463 D35 -0.94842 -0.00015 0.00000 -0.03487 -0.03459 -0.98301 D36 3.08636 -0.00012 0.00000 -0.03365 -0.03371 3.05265 D37 1.05391 -0.00004 0.00000 -0.03875 -0.03896 1.01495 D38 -3.06592 -0.00005 0.00000 -0.03189 -0.03164 -3.09756 D39 0.96886 -0.00002 0.00000 -0.03068 -0.03076 0.93810 D40 -1.06359 0.00005 0.00000 -0.03578 -0.03600 -1.09960 D41 1.16850 -0.00016 0.00000 -0.03038 -0.03017 1.13832 D42 -1.07990 -0.00013 0.00000 -0.02916 -0.02929 -1.10920 D43 -3.11236 -0.00005 0.00000 -0.03426 -0.03454 3.13629 D44 2.81472 -0.00013 0.00000 -0.06223 -0.06239 2.75233 D45 -1.46598 -0.00003 0.00000 -0.06398 -0.06402 -1.53000 D46 0.63910 -0.00013 0.00000 -0.06265 -0.06269 0.57641 D47 1.01417 -0.00008 0.00000 -0.03361 -0.03354 0.98064 D48 3.01666 0.00002 0.00000 -0.03535 -0.03516 2.98149 D49 -1.16145 -0.00007 0.00000 -0.03402 -0.03383 -1.19528 D50 -0.77865 -0.00001 0.00000 -0.03208 -0.03212 -0.81077 D51 1.22383 0.00009 0.00000 -0.03383 -0.03375 1.19009 D52 -2.95427 -0.00001 0.00000 -0.03250 -0.03242 -2.98668 D53 -0.05348 0.00000 0.00000 0.03789 0.03794 -0.01555 D54 1.76629 -0.00012 0.00000 -0.00107 -0.00126 1.76502 D55 -1.98043 0.00038 0.00000 0.04962 0.04963 -1.93080 D56 -1.77090 -0.00017 0.00000 -0.00782 -0.00755 -1.77844 D57 0.04887 -0.00029 0.00000 -0.04678 -0.04674 0.00213 D58 2.58534 0.00021 0.00000 0.00391 0.00415 2.58949 D59 1.87954 0.00001 0.00000 0.02854 0.02869 1.90823 D60 -2.58388 -0.00011 0.00000 -0.01042 -0.01051 -2.59439 D61 -0.04741 0.00040 0.00000 0.04027 0.04038 -0.00703 D62 2.13619 -0.00008 0.00000 0.02379 0.02357 2.15976 D63 -2.52292 0.00006 0.00000 0.04581 0.04605 -2.47686 D64 0.17414 -0.00013 0.00000 0.01225 0.01232 0.18647 D65 -2.09385 -0.00019 0.00000 -0.05674 -0.05632 -2.15018 D66 -0.10017 -0.00039 0.00000 -0.07517 -0.07511 -0.17529 D67 2.50891 0.00005 0.00000 -0.02996 -0.02983 2.47909 D68 -0.11008 0.00012 0.00000 0.07633 0.07635 -0.03373 D69 2.05483 0.00010 0.00000 0.07726 0.07718 2.13200 D70 -2.21357 0.00009 0.00000 0.08001 0.08006 -2.13352 D71 -2.28033 0.00001 0.00000 0.07704 0.07714 -2.20319 D72 -0.11542 -0.00001 0.00000 0.07797 0.07797 -0.03745 D73 1.89936 -0.00002 0.00000 0.08072 0.08085 1.98021 D74 1.98026 0.00008 0.00000 0.08033 0.08030 2.06056 D75 -2.13802 0.00006 0.00000 0.08126 0.08113 -2.05689 D76 -0.12323 0.00005 0.00000 0.08401 0.08401 -0.03922 D77 -0.23423 -0.00006 0.00000 -0.05915 -0.05912 -0.29334 D78 1.84968 0.00027 0.00000 -0.05779 -0.05791 1.79177 D79 -2.31704 0.00022 0.00000 -0.05147 -0.05132 -2.36836 D80 0.20618 0.00031 0.00000 0.08284 0.08283 0.28901 D81 -1.87865 0.00029 0.00000 0.08273 0.08285 -1.79579 D82 2.27999 0.00029 0.00000 0.08413 0.08403 2.36401 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.143879 0.001800 NO RMS Displacement 0.034268 0.001200 NO Predicted change in Energy=-1.681889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349293 0.214284 0.077130 2 6 0 -1.022934 -0.445588 -1.093373 3 6 0 -1.042260 2.287237 -1.095592 4 6 0 -1.362701 1.625590 0.075743 5 1 0 -1.809331 -0.328940 0.898748 6 1 0 -1.836610 2.161598 0.894194 7 6 0 -2.859339 0.223946 -2.320221 8 1 0 -2.532539 -0.440287 -3.108348 9 6 0 -2.852829 1.607345 -2.331237 10 1 0 -2.520558 2.252682 -3.132905 11 1 0 -1.187214 3.365070 -1.149811 12 1 0 -1.152801 -1.525578 -1.144359 13 6 0 -0.020391 1.705583 -2.050603 14 1 0 -0.169700 2.110620 -3.060359 15 1 0 0.972738 2.057607 -1.739049 16 6 0 -0.027866 0.148277 -2.068795 17 1 0 -0.218838 -0.232297 -3.081428 18 1 0 0.972847 -0.220551 -1.804840 19 8 0 -3.924178 -0.216855 -1.539125 20 8 0 -3.919249 2.071639 -1.564547 21 6 0 -4.717652 0.931895 -1.277522 22 1 0 -5.611848 0.926238 -1.925790 23 1 0 -5.007969 0.944150 -0.223176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382758 0.000000 3 C 2.401391 2.732893 0.000000 4 C 1.411370 2.402509 1.382926 0.000000 5 H 1.087098 2.144895 3.377894 2.167257 0.000000 6 H 2.167281 3.377856 2.146165 1.087087 2.490692 7 C 2.833307 2.307773 3.009761 3.153597 3.430738 8 H 3.460608 2.517749 3.702905 3.971751 4.073359 9 C 3.162510 3.015850 2.295045 2.830965 3.907799 10 H 3.978852 3.699085 2.517381 3.468328 4.839922 11 H 3.385131 3.814615 1.088887 2.135081 4.269582 12 H 2.134892 1.088964 3.814728 3.385641 2.457084 13 C 2.918425 2.559086 1.514788 2.515858 4.004780 14 H 3.851152 3.336351 2.157050 3.390227 4.930960 15 H 3.476806 3.265821 2.127671 2.989044 4.515915 16 C 2.521016 1.514689 2.559545 2.926308 3.493946 17 H 3.384355 2.155093 3.312042 3.837694 4.287285 18 H 3.020468 2.130721 3.294342 3.521309 3.880934 19 O 3.070537 2.944186 3.843520 3.544511 3.229298 20 O 3.570651 3.866144 2.922920 3.070088 4.035140 21 C 3.700796 3.947443 3.921550 3.683507 3.845021 22 H 4.763187 4.861373 4.839698 4.748734 4.900268 23 H 3.742834 4.309190 4.276896 3.720442 3.620879 6 7 8 9 10 6 H 0.000000 7 C 3.890108 0.000000 8 H 4.824362 1.081272 0.000000 9 C 3.426850 1.383458 2.213433 0.000000 10 H 4.085782 2.211560 2.693108 1.081451 0.000000 11 H 2.459272 3.746001 4.486258 2.694372 2.635883 12 H 4.268321 2.712151 2.634158 3.756858 4.483339 13 C 3.489761 3.213654 3.469074 2.848002 2.778764 14 H 4.291815 3.367715 3.477418 2.825613 2.356264 15 H 3.851912 4.287761 4.516793 3.897228 3.766166 16 C 4.013019 2.843621 2.774971 3.190325 3.431380 17 H 4.914621 2.785649 2.323187 3.299239 3.387578 18 H 4.566451 3.892153 3.746352 4.272481 4.481576 19 O 3.991995 1.392228 2.109276 2.258967 3.257130 20 O 3.223489 2.260182 3.258230 1.393066 2.109232 21 C 3.811682 2.245382 3.163784 2.245910 3.164514 22 H 4.871432 2.867942 3.570431 2.870623 3.573885 23 H 3.576062 3.087540 4.045818 3.086807 4.045491 11 12 13 14 15 11 H 0.000000 12 H 4.890772 0.000000 13 C 2.219639 3.541756 0.000000 14 H 2.501834 4.226047 1.098159 0.000000 15 H 2.592692 4.208418 1.098768 1.747522 0.000000 16 C 3.540674 2.218524 1.557431 2.203204 2.180707 17 H 4.196421 2.509402 2.203942 2.343527 2.909552 18 H 4.236933 2.580254 2.181036 2.883765 2.279108 19 O 4.524680 3.090167 4.381431 4.671980 5.403049 20 O 3.051063 4.557385 3.946054 4.037089 4.895118 21 C 4.289597 4.331867 4.822915 5.025114 5.819001 22 H 5.111500 5.148314 5.646889 5.683923 6.683685 23 H 4.617107 4.670167 5.366117 5.728797 6.269491 16 17 18 19 20 16 C 0.000000 17 H 1.098514 0.000000 18 H 1.098696 1.746405 0.000000 19 O 3.949066 4.013538 4.904231 0.000000 20 O 4.369948 4.615419 5.407817 2.288640 0.000000 21 C 4.820193 4.984852 5.829921 1.420445 1.420861 22 H 5.639728 5.635802 6.684906 2.074705 2.075412 23 H 5.370396 5.699949 6.295106 2.062585 2.062964 21 22 23 21 C 0.000000 22 H 1.104478 0.000000 23 H 1.093654 1.806623 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 0.822195 -0.720332 1.460837 2 6 0 1.116036 -1.368497 0.275275 3 6 0 1.089618 1.364166 0.298928 4 6 0 0.805118 0.690883 1.472910 5 1 0 0.387672 -1.272382 2.290423 6 1 0 0.353859 1.218005 2.309729 7 6 0 -0.757026 -0.692951 -0.891383 8 1 0 -0.451599 -1.348988 -1.694800 9 6 0 -0.754401 0.690503 -0.889771 10 1 0 -0.447273 1.344117 -1.694755 11 1 0 0.940372 2.442035 0.258932 12 1 0 0.987521 -2.448339 0.218089 13 6 0 2.084745 0.794214 -0.690749 14 1 0 1.905059 1.208079 -1.691940 15 1 0 3.085613 1.146184 -0.404968 16 6 0 2.080753 -0.762875 -0.723137 17 1 0 1.861361 -1.134676 -1.733268 18 1 0 3.089673 -1.131264 -0.491829 19 8 0 -1.797535 -1.143931 -0.083758 20 8 0 -1.799239 1.144705 -0.088119 21 6 0 -2.586011 0.000108 0.211442 22 1 0 -3.498684 -0.002139 -0.410567 23 1 0 -2.845541 0.001856 1.273854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527760 0.9988631 0.9273768 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 649.1008670450 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.014973 0.000822 0.004718 Ang= 1.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577271 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 0.000071359 -0.000109903 -0.000096695 2 6 -0.000037478 0.000090913 0.000064853 3 6 0.000055700 -0.000004983 -0.000005170 4 6 -0.000037826 0.000049471 0.000042442 5 1 -0.000016255 -0.000002733 -0.000005168 6 1 0.000002730 0.000000385 -0.000006779 7 6 -0.000150290 0.000136206 -0.000007719 8 1 -0.000009869 0.000046842 -0.000034113 9 6 0.000088776 -0.000117183 -0.000066801 10 1 -0.000011577 -0.000008922 -0.000017212 11 1 0.000036254 0.000004162 -0.000002159 12 1 -0.000016899 0.000009867 -0.000005640 13 6 0.000029068 0.000061309 0.000060489 14 1 -0.000053748 0.000005110 0.000011310 15 1 -0.000010791 0.000050330 -0.000077347 16 6 -0.000071231 -0.000090489 0.000003038 17 1 0.000055728 -0.000030785 0.000016954 18 1 -0.000017007 -0.000020607 0.000040924 19 8 0.000225815 -0.000195042 0.000074016 20 8 -0.000179840 -0.000154496 0.000103737 21 6 0.000017521 0.000263181 -0.000088627 22 1 0.000022149 0.000047528 -0.000014591 23 1 0.000007711 -0.000030162 0.000010256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263181 RMS 0.000076656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202297 RMS 0.000033905 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 --- -0.03893 0.00053 0.00091 0.00329 0.00491 Eigenvalues --- 0.01345 0.01444 0.01500 0.01603 0.02304 Eigenvalues --- 0.02385 0.02529 0.02836 0.03216 0.03536 Eigenvalues --- 0.03621 0.04080 0.04363 0.04648 0.05188 Eigenvalues --- 0.05190 0.05476 0.07193 0.07202 0.07504 Eigenvalues --- 0.07545 0.07942 0.08524 0.09186 0.09490 Eigenvalues --- 0.09544 0.10093 0.10657 0.10970 0.11803 Eigenvalues --- 0.11868 0.12646 0.14568 0.18600 0.18982 Eigenvalues --- 0.23140 0.25515 0.25781 0.25891 0.28660 Eigenvalues --- 0.29253 0.29886 0.30412 0.31511 0.31910 Eigenvalues --- 0.31965 0.32738 0.33960 0.35267 0.35273 Eigenvalues --- 0.35974 0.36064 0.37248 0.38793 0.39080 Eigenvalues --- 0.41557 0.41589 0.43837 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56287 0.56030 0.17539 -0.17511 0.15375 D63 R13 D33 D3 D46 1 -0.15289 -0.12380 0.11780 -0.11752 -0.11281 RFO step: Lambda0=4.627415534D-08 Lambda=-2.18206788D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01479644 RMS(Int)= 0.00012939 Iteration 2 RMS(Cart)= 0.00016643 RMS(Int)= 0.00003452 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 -0.00011 0.00000 -0.00012 -0.00011 2.61292 R2 2.66710 0.00006 0.00000 0.00020 0.00022 2.66732 R3 2.05432 0.00001 0.00000 -0.00005 -0.00005 2.05427 R4 4.36106 -0.00001 0.00000 -0.01258 -0.01258 4.34847 R5 2.05784 -0.00001 0.00000 -0.00009 -0.00009 2.05775 R6 2.86235 -0.00007 0.00000 -0.00026 -0.00027 2.86208 R7 2.61335 0.00003 0.00000 -0.00026 -0.00025 2.61310 R8 4.33701 0.00003 0.00000 0.01013 0.01013 4.34713 R9 2.05770 0.00000 0.00000 0.00008 0.00008 2.05778 R10 2.86254 -0.00005 0.00000 -0.00032 -0.00032 2.86221 R11 2.05430 -0.00001 0.00000 -0.00004 -0.00004 2.05426 R12 2.04331 -0.00001 0.00000 0.00030 0.00030 2.04361 R13 2.61436 -0.00011 0.00000 -0.00021 -0.00024 2.61412 R14 2.63093 -0.00008 0.00000 0.00106 0.00106 2.63199 R15 2.04365 0.00000 0.00000 -0.00005 -0.00005 2.04359 R16 2.63251 0.00007 0.00000 0.00003 0.00002 2.63253 R17 2.07522 0.00000 0.00000 0.00033 0.00033 2.07555 R18 2.07637 -0.00001 0.00000 -0.00013 -0.00013 2.07625 R19 2.94312 0.00009 0.00000 0.00055 0.00054 2.94366 R20 2.07589 -0.00002 0.00000 -0.00042 -0.00042 2.07547 R21 2.07624 0.00000 0.00000 0.00008 0.00008 2.07631 R22 2.68425 0.00014 0.00000 0.00101 0.00103 2.68528 R23 2.68504 -0.00020 0.00000 -0.00192 -0.00191 2.68313 R24 2.08716 -0.00001 0.00000 0.00022 0.00022 2.08738 R25 2.06671 0.00001 0.00000 -0.00031 -0.00031 2.06640 A1 2.06986 0.00001 0.00000 -0.00089 -0.00093 2.06893 A2 2.09577 -0.00001 0.00000 0.00093 0.00095 2.09672 A3 2.09024 0.00000 0.00000 -0.00011 -0.00009 2.09016 A4 1.69486 0.00000 0.00000 0.00328 0.00330 1.69817 A5 2.07689 0.00000 0.00000 0.00007 0.00008 2.07697 A6 2.10956 0.00002 0.00000 -0.00360 -0.00367 2.10589 A7 1.73954 0.00000 0.00000 -0.00326 -0.00325 1.73629 A8 1.63751 0.00000 0.00000 0.00706 0.00703 1.64454 A9 2.02309 -0.00002 0.00000 0.00059 0.00063 2.02372 A10 1.70267 -0.00002 0.00000 -0.00431 -0.00429 1.69838 A11 2.07706 0.00000 0.00000 -0.00007 -0.00007 2.07699 A12 2.10203 0.00001 0.00000 0.00436 0.00428 2.10631 A13 1.73291 0.00001 0.00000 0.00331 0.00333 1.73624 A14 1.64988 0.00000 0.00000 -0.00606 -0.00608 1.64380 A15 2.02472 -0.00002 0.00000 -0.00124 -0.00120 2.02352 A16 2.06809 -0.00002 0.00000 0.00083 0.00079 2.06888 A17 2.09030 0.00001 0.00000 -0.00003 -0.00001 2.09029 A18 2.09763 0.00001 0.00000 -0.00100 -0.00098 2.09665 A19 1.53955 0.00003 0.00000 0.00720 0.00723 1.54678 A20 1.86565 0.00001 0.00000 0.00268 0.00262 1.86827 A21 1.79108 -0.00008 0.00000 -0.00749 -0.00745 1.78363 A22 2.22315 -0.00004 0.00000 -0.00285 -0.00287 2.22027 A23 2.03264 -0.00001 0.00000 0.00062 0.00065 2.03329 A24 1.90146 0.00006 0.00000 0.00031 0.00031 1.90177 A25 1.87094 0.00001 0.00000 -0.00229 -0.00236 1.86858 A26 1.55074 0.00001 0.00000 -0.00461 -0.00458 1.54615 A27 1.78122 -0.00001 0.00000 0.00355 0.00361 1.78482 A28 2.21938 -0.00001 0.00000 0.00155 0.00154 2.22092 A29 1.90212 -0.00001 0.00000 -0.00107 -0.00108 1.90104 A30 2.03118 0.00002 0.00000 0.00181 0.00182 2.03300 A31 1.92449 -0.00001 0.00000 -0.00210 -0.00204 1.92245 A32 1.88384 0.00001 0.00000 0.00233 0.00239 1.88622 A33 1.96934 -0.00003 0.00000 -0.00002 -0.00021 1.96913 A34 1.83946 -0.00002 0.00000 -0.00135 -0.00137 1.83809 A35 1.93629 0.00002 0.00000 0.00030 0.00035 1.93664 A36 1.90499 0.00003 0.00000 0.00085 0.00091 1.90590 A37 1.96890 0.00001 0.00000 0.00046 0.00027 1.96917 A38 1.92154 -0.00001 0.00000 0.00124 0.00130 1.92284 A39 1.88813 -0.00002 0.00000 -0.00244 -0.00238 1.88574 A40 1.93694 0.00001 0.00000 -0.00024 -0.00018 1.93676 A41 1.90550 0.00002 0.00000 0.00012 0.00018 1.90569 A42 1.83745 -0.00001 0.00000 0.00079 0.00076 1.83821 A43 1.84889 -0.00008 0.00000 -0.00311 -0.00317 1.84572 A44 1.84833 0.00000 0.00000 -0.00166 -0.00176 1.84657 A45 1.87300 0.00003 0.00000 -0.00067 -0.00071 1.87229 A46 1.91773 0.00003 0.00000 0.00039 0.00041 1.91814 A47 1.91229 -0.00004 0.00000 -0.00078 -0.00078 1.91152 A48 1.91822 -0.00004 0.00000 -0.00024 -0.00022 1.91799 A49 1.91232 0.00000 0.00000 0.00030 0.00031 1.91263 A50 1.92943 0.00002 0.00000 0.00094 0.00094 1.93036 D1 -1.14810 0.00000 0.00000 -0.00448 -0.00446 -1.15256 D2 -2.98463 0.00000 0.00000 -0.00266 -0.00266 -2.98730 D3 0.57611 0.00001 0.00000 0.00514 0.00511 0.58122 D4 1.74401 -0.00001 0.00000 -0.00479 -0.00476 1.73925 D5 -0.09252 -0.00001 0.00000 -0.00296 -0.00297 -0.09549 D6 -2.81496 0.00000 0.00000 0.00483 0.00481 -2.81015 D7 -0.00537 0.00000 0.00000 0.00584 0.00584 0.00047 D8 2.88849 -0.00001 0.00000 0.00482 0.00483 2.89332 D9 -2.89829 0.00001 0.00000 0.00600 0.00599 -2.89230 D10 -0.00443 0.00000 0.00000 0.00498 0.00498 0.00055 D11 -3.02732 -0.00002 0.00000 -0.01316 -0.01315 -3.04047 D12 1.00962 0.00001 0.00000 -0.01330 -0.01331 0.99631 D13 -0.98991 -0.00002 0.00000 -0.01141 -0.01140 -1.00132 D14 -0.91340 -0.00002 0.00000 -0.01300 -0.01298 -0.92639 D15 3.12353 0.00001 0.00000 -0.01313 -0.01314 3.11039 D16 1.12400 -0.00003 0.00000 -0.01125 -0.01123 1.11277 D17 1.13055 -0.00004 0.00000 -0.01133 -0.01129 1.11926 D18 -1.11570 -0.00001 0.00000 -0.01147 -0.01144 -1.12714 D19 -3.11523 -0.00005 0.00000 -0.00958 -0.00954 -3.12477 D20 -0.52456 -0.00002 0.00000 -0.02758 -0.02757 -0.55214 D21 -2.69875 -0.00003 0.00000 -0.02855 -0.02853 -2.72728 D22 1.58515 0.00000 0.00000 -0.02880 -0.02881 1.55635 D23 1.23173 -0.00001 0.00000 -0.01998 -0.02001 1.21172 D24 -0.94246 -0.00002 0.00000 -0.02096 -0.02096 -0.96342 D25 -2.94174 0.00001 0.00000 -0.02121 -0.02124 -2.96298 D26 3.02393 -0.00002 0.00000 -0.01993 -0.01994 3.00399 D27 0.84974 -0.00003 0.00000 -0.02090 -0.02089 0.82885 D28 -1.14954 0.00000 0.00000 -0.02115 -0.02117 -1.17071 D29 1.15623 -0.00001 0.00000 -0.00387 -0.00390 1.15233 D30 -1.73656 0.00000 0.00000 -0.00299 -0.00302 -1.73958 D31 2.98976 -0.00001 0.00000 -0.00262 -0.00261 2.98715 D32 0.09697 0.00000 0.00000 -0.00174 -0.00174 0.09523 D33 -0.58577 0.00000 0.00000 0.00494 0.00498 -0.58079 D34 2.80463 0.00000 0.00000 0.00582 0.00585 2.81048 D35 -0.98301 -0.00001 0.00000 -0.01393 -0.01393 -0.99694 D36 3.05265 0.00000 0.00000 -0.01333 -0.01333 3.03933 D37 1.01495 -0.00002 0.00000 -0.01443 -0.01444 1.00051 D38 -3.09756 -0.00001 0.00000 -0.01353 -0.01353 -3.11109 D39 0.93810 -0.00001 0.00000 -0.01292 -0.01293 0.92517 D40 -1.09960 -0.00002 0.00000 -0.01402 -0.01405 -1.11364 D41 1.13832 0.00001 0.00000 -0.01147 -0.01149 1.12683 D42 -1.10920 0.00001 0.00000 -0.01086 -0.01089 -1.12009 D43 3.13629 -0.00001 0.00000 -0.01196 -0.01201 3.12428 D44 2.75233 -0.00002 0.00000 -0.02873 -0.02876 2.72357 D45 -1.53000 -0.00004 0.00000 -0.03014 -0.03014 -1.56015 D46 0.57641 -0.00001 0.00000 -0.02750 -0.02751 0.54891 D47 0.98064 0.00000 0.00000 -0.02080 -0.02079 0.95985 D48 2.98149 -0.00002 0.00000 -0.02221 -0.02218 2.95932 D49 -1.19528 0.00001 0.00000 -0.01957 -0.01954 -1.21482 D50 -0.81077 -0.00001 0.00000 -0.02116 -0.02117 -0.83194 D51 1.19009 -0.00003 0.00000 -0.02257 -0.02256 1.16753 D52 -2.98668 0.00000 0.00000 -0.01993 -0.01992 -3.00660 D53 -0.01555 0.00001 0.00000 0.01592 0.01593 0.00038 D54 1.76502 0.00003 0.00000 0.00855 0.00853 1.77355 D55 -1.93080 0.00003 0.00000 0.01341 0.01339 -1.91741 D56 -1.77844 -0.00002 0.00000 0.00534 0.00537 -1.77307 D57 0.00213 0.00000 0.00000 -0.00203 -0.00203 0.00010 D58 2.58949 0.00000 0.00000 0.00283 0.00284 2.59232 D59 1.90823 -0.00005 0.00000 0.00874 0.00876 1.91698 D60 -2.59439 -0.00002 0.00000 0.00136 0.00136 -2.59303 D61 -0.00703 -0.00003 0.00000 0.00622 0.00622 -0.00081 D62 2.15976 0.00002 0.00000 0.00545 0.00540 2.16515 D63 -2.47686 0.00001 0.00000 0.01000 0.01001 -2.46685 D64 0.18647 0.00002 0.00000 0.00581 0.00581 0.19227 D65 -2.15018 0.00000 0.00000 -0.01459 -0.01453 -2.16471 D66 -0.17529 0.00000 0.00000 -0.01592 -0.01592 -0.19120 D67 2.47909 -0.00001 0.00000 -0.01161 -0.01161 2.46748 D68 -0.03373 0.00001 0.00000 0.03587 0.03587 0.00214 D69 2.13200 0.00001 0.00000 0.03767 0.03765 2.16965 D70 -2.13352 0.00002 0.00000 0.03857 0.03858 -2.09494 D71 -2.20319 0.00003 0.00000 0.03843 0.03845 -2.16474 D72 -0.03745 0.00003 0.00000 0.04023 0.04023 0.00277 D73 1.98021 0.00004 0.00000 0.04112 0.04115 2.02137 D74 2.06056 0.00002 0.00000 0.03938 0.03937 2.09994 D75 -2.05689 0.00002 0.00000 0.04118 0.04115 -2.01573 D76 -0.03922 0.00003 0.00000 0.04208 0.04208 0.00286 D77 -0.29334 -0.00003 0.00000 -0.01574 -0.01574 -0.30909 D78 1.79177 -0.00005 0.00000 -0.01619 -0.01620 1.77557 D79 -2.36836 -0.00003 0.00000 -0.01528 -0.01527 -2.38364 D80 0.28901 0.00002 0.00000 0.01968 0.01969 0.30871 D81 -1.79579 -0.00002 0.00000 0.01973 0.01975 -1.77605 D82 2.36401 -0.00001 0.00000 0.01853 0.01852 2.38254 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.070871 0.001800 NO RMS Displacement 0.014796 0.001200 NO Predicted change in Energy=-1.123064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353577 0.216227 0.076674 2 6 0 -1.031461 -0.443862 -1.094812 3 6 0 -1.031461 2.288880 -1.093653 4 6 0 -1.353307 1.627712 0.077410 5 1 0 -1.820408 -0.323653 0.896628 6 1 0 -1.819446 2.167040 0.898112 7 6 0 -2.856708 0.231837 -2.322422 8 1 0 -2.529631 -0.421526 -3.119684 9 6 0 -2.856570 1.615168 -2.321232 10 1 0 -2.529605 2.270385 -3.117008 11 1 0 -1.168756 3.367870 -1.145634 12 1 0 -1.169032 -1.522750 -1.147854 13 6 0 -0.024787 1.701748 -2.061098 14 1 0 -0.198369 2.094147 -3.072151 15 1 0 0.972718 2.063913 -1.776553 16 6 0 -0.023645 0.144030 -2.060497 17 1 0 -0.193832 -0.249503 -3.071640 18 1 0 0.973677 -0.216244 -1.772788 19 8 0 -3.918982 -0.221331 -1.543912 20 8 0 -3.919869 2.066337 -1.542447 21 6 0 -4.719408 0.922732 -1.279990 22 1 0 -5.604370 0.923096 -1.941025 23 1 0 -5.023689 0.921412 -0.229689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382699 0.000000 3 C 2.401940 2.732743 0.000000 4 C 1.411486 2.401897 1.382793 0.000000 5 H 1.087072 2.145396 3.377719 2.167286 0.000000 6 H 2.167364 3.377791 2.145435 1.087065 2.490693 7 C 2.831133 2.301114 3.012113 3.157194 3.427065 8 H 3.465046 2.518952 3.700759 3.975491 4.079625 9 C 3.156894 3.012430 2.300404 2.830802 3.897086 10 H 3.975200 3.701466 2.517685 3.464248 4.831280 11 H 3.385417 3.814542 1.088931 2.134957 4.268820 12 H 2.134846 1.088916 3.814497 3.385358 2.458055 13 C 2.922760 2.559442 1.514617 2.518663 4.009320 14 H 3.843981 3.323462 2.155555 3.386913 4.922192 15 H 3.501434 3.281834 2.129248 3.006301 4.543998 16 C 2.518220 1.514548 2.559465 2.922321 3.491658 17 H 3.387299 2.155747 3.325274 3.845106 4.289336 18 H 3.003939 2.128858 3.279855 3.498323 3.865777 19 O 3.065789 2.930698 3.852489 3.553918 3.220360 20 O 3.553916 3.852840 2.931525 3.066523 4.008600 21 C 3.697094 3.937363 3.937261 3.697318 3.833450 22 H 4.758153 4.847283 4.847154 4.758372 4.891321 23 H 3.749782 4.307005 4.307468 3.750316 3.616598 6 7 8 9 10 6 H 0.000000 7 C 3.897789 0.000000 8 H 4.831948 1.081429 0.000000 9 C 3.427005 1.383332 2.211908 0.000000 10 H 4.078749 2.212248 2.691912 1.081422 0.000000 11 H 2.458106 3.750829 4.484237 2.702353 2.634901 12 H 4.268907 2.703043 2.636672 3.751151 4.485153 13 C 3.492022 3.201360 3.450093 2.845024 2.777122 14 H 4.289078 3.331225 3.430110 2.803450 2.338319 15 H 3.867899 4.280068 4.499762 3.893777 3.755758 16 C 4.008844 2.846500 2.778795 3.202764 3.452164 17 H 4.923538 2.807833 2.342618 3.336209 3.436238 18 H 4.540406 3.895474 3.758914 4.280847 4.501470 19 O 4.009469 1.392791 2.110316 2.259574 3.257860 20 O 3.221528 2.259217 3.257284 1.393077 2.110382 21 C 3.834345 2.243580 3.160163 2.243617 3.160070 22 H 4.892213 2.858837 3.556862 2.859008 3.557008 23 H 3.618107 3.090445 4.046712 3.090672 4.046825 11 12 13 14 15 11 H 0.000000 12 H 4.890621 0.000000 13 C 2.218716 3.541285 0.000000 14 H 2.505093 4.210351 1.098333 0.000000 15 H 2.585396 4.224513 1.098702 1.746692 0.000000 16 C 3.541383 2.218780 1.557719 2.203844 2.181585 17 H 4.212525 2.504621 2.203895 2.343655 2.896547 18 H 4.222465 2.586252 2.181455 2.898265 2.280160 19 O 4.539244 3.068026 4.373839 4.641112 5.404183 20 O 3.069214 4.539202 3.946338 4.023721 4.898185 21 C 4.313222 4.313121 4.822495 5.002384 5.826591 22 H 5.126816 5.126745 5.634933 5.645853 6.677321 23 H 4.656675 4.655678 5.380706 5.721766 6.297221 16 17 18 19 20 16 C 0.000000 17 H 1.098291 0.000000 18 H 1.098737 1.746768 0.000000 19 O 3.946391 4.026350 4.898012 0.000000 20 O 4.375409 4.645955 5.404630 2.287669 0.000000 21 C 4.823459 5.006494 5.826777 1.420991 1.419851 22 H 5.636108 5.650417 6.678106 2.075559 2.074466 23 H 5.381135 5.724967 6.296333 2.062381 2.062185 21 22 23 21 C 0.000000 22 H 1.104593 0.000000 23 H 1.093490 1.807170 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 0.813964 -0.706435 1.466159 2 6 0 1.103124 -1.366433 0.286055 3 6 0 1.102814 1.366309 0.287340 4 6 0 0.814077 0.705050 1.466952 5 1 0 0.370420 -1.246408 2.298879 6 1 0 0.371112 1.244284 2.300450 7 6 0 -0.755976 -0.690912 -0.889761 8 1 0 -0.451344 -1.344200 -1.695928 9 6 0 -0.755977 0.692419 -0.888512 10 1 0 -0.451580 1.347711 -1.693129 11 1 0 0.963978 2.445284 0.239287 12 1 0 0.964252 -2.445337 0.236849 13 6 0 2.081985 0.779346 -0.708031 14 1 0 1.880019 1.171766 -1.713791 15 1 0 3.087045 1.141624 -0.451606 16 6 0 2.083339 -0.778372 -0.707535 17 1 0 1.884861 -1.171884 -1.713516 18 1 0 3.088394 -1.138533 -0.447975 19 8 0 -1.795903 -1.144248 -0.081736 20 8 0 -1.797034 1.143420 -0.080141 21 6 0 -2.588741 -0.000297 0.204622 22 1 0 -3.491925 -0.000017 -0.431290 23 1 0 -2.863395 -0.001701 1.263056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540456 0.9991133 0.9273983 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 649.1783192701 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003881 0.000035 0.001146 Ang= 0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585450 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.000035782 0.000073943 0.000047935 2 6 -0.000003006 -0.000030227 -0.000027670 3 6 -0.000013080 0.000001697 0.000003465 4 6 0.000020502 -0.000044799 -0.000006459 5 1 0.000008575 0.000000866 0.000002661 6 1 -0.000002873 -0.000003671 0.000000984 7 6 0.000192938 -0.000144162 -0.000069155 8 1 0.000024776 -0.000040919 0.000027611 9 6 -0.000053219 0.000095849 0.000026178 10 1 -0.000013269 0.000000833 -0.000002489 11 1 -0.000000583 0.000001340 0.000011801 12 1 -0.000003983 -0.000005089 -0.000000951 13 6 -0.000023610 -0.000023013 -0.000043444 14 1 0.000008025 -0.000006133 -0.000008068 15 1 0.000008924 -0.000018248 0.000020920 16 6 0.000036449 0.000033266 -0.000004973 17 1 -0.000015294 0.000012390 -0.000013552 18 1 0.000003993 0.000013765 -0.000004424 19 8 -0.000264922 0.000241270 -0.000050035 20 8 0.000155633 0.000235171 -0.000037463 21 6 -0.000035302 -0.000370542 0.000111091 22 1 0.000014474 -0.000054485 0.000004555 23 1 -0.000009366 0.000030900 0.000011482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370542 RMS 0.000082246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266231 RMS 0.000034510 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00064 0.00202 0.00326 0.00526 Eigenvalues --- 0.01346 0.01445 0.01500 0.01603 0.02305 Eigenvalues --- 0.02399 0.02531 0.02833 0.03214 0.03546 Eigenvalues --- 0.03630 0.04080 0.04363 0.04647 0.05182 Eigenvalues --- 0.05190 0.05476 0.07130 0.07202 0.07504 Eigenvalues --- 0.07526 0.07947 0.08525 0.09180 0.09507 Eigenvalues --- 0.09550 0.10140 0.10658 0.10973 0.11803 Eigenvalues --- 0.11867 0.12645 0.14569 0.18600 0.18974 Eigenvalues --- 0.23103 0.25513 0.25777 0.25894 0.28661 Eigenvalues --- 0.29201 0.29885 0.30412 0.31511 0.31912 Eigenvalues --- 0.31947 0.32754 0.33970 0.35267 0.35273 Eigenvalues --- 0.35974 0.36064 0.37293 0.38792 0.39088 Eigenvalues --- 0.41561 0.41590 0.43837 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56431 0.55992 0.17466 -0.17434 -0.15487 D67 R13 D3 D33 D46 1 0.15424 -0.12363 -0.11786 0.11706 -0.11179 RFO step: Lambda0=2.990240316D-08 Lambda=-2.15121587D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184557 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61292 0.00006 0.00000 0.00011 0.00011 2.61304 R2 2.66732 -0.00005 0.00000 -0.00012 -0.00012 2.66720 R3 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R4 4.34847 -0.00002 0.00000 0.00073 0.00073 4.34921 R5 2.05775 0.00001 0.00000 0.00002 0.00002 2.05777 R6 2.86208 0.00004 0.00000 0.00015 0.00015 2.86224 R7 2.61310 0.00000 0.00000 -0.00001 -0.00001 2.61309 R8 4.34713 -0.00001 0.00000 0.00024 0.00024 4.34737 R9 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 2.86221 0.00003 0.00000 0.00004 0.00004 2.86225 R11 2.05426 0.00000 0.00000 0.00002 0.00002 2.05427 R12 2.04361 0.00001 0.00000 -0.00006 -0.00006 2.04355 R13 2.61412 0.00010 0.00000 0.00018 0.00018 2.61429 R14 2.63199 0.00010 0.00000 0.00008 0.00008 2.63208 R15 2.04359 0.00000 0.00000 -0.00002 -0.00002 2.04358 R16 2.63253 0.00002 0.00000 -0.00040 -0.00040 2.63214 R17 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07553 R18 2.07625 0.00001 0.00000 0.00004 0.00004 2.07628 R19 2.94366 -0.00003 0.00000 -0.00013 -0.00013 2.94353 R20 2.07547 0.00001 0.00000 0.00006 0.00006 2.07553 R21 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07629 R22 2.68528 -0.00020 0.00000 -0.00111 -0.00111 2.68417 R23 2.68313 0.00027 0.00000 0.00142 0.00142 2.68455 R24 2.08738 -0.00001 0.00000 -0.00010 -0.00010 2.08728 R25 2.06640 0.00001 0.00000 0.00012 0.00012 2.06652 A1 2.06893 0.00000 0.00000 0.00004 0.00004 2.06897 A2 2.09672 0.00000 0.00000 -0.00004 -0.00004 2.09668 A3 2.09016 0.00000 0.00000 0.00009 0.00009 2.09025 A4 1.69817 0.00001 0.00000 0.00018 0.00018 1.69834 A5 2.07697 0.00000 0.00000 0.00001 0.00001 2.07698 A6 2.10589 -0.00001 0.00000 0.00023 0.00023 2.10612 A7 1.73629 0.00000 0.00000 0.00007 0.00007 1.73636 A8 1.64454 -0.00001 0.00000 -0.00078 -0.00078 1.64376 A9 2.02372 0.00001 0.00000 -0.00002 -0.00002 2.02370 A10 1.69838 0.00001 0.00000 0.00029 0.00029 1.69867 A11 2.07699 -0.00001 0.00000 -0.00006 -0.00006 2.07693 A12 2.10631 0.00000 0.00000 -0.00031 -0.00031 2.10600 A13 1.73624 0.00000 0.00000 -0.00014 -0.00014 1.73610 A14 1.64380 -0.00001 0.00000 0.00036 0.00036 1.64415 A15 2.02352 0.00001 0.00000 0.00016 0.00016 2.02368 A16 2.06888 0.00001 0.00000 0.00001 0.00001 2.06889 A17 2.09029 -0.00001 0.00000 -0.00005 -0.00005 2.09024 A18 2.09665 0.00000 0.00000 0.00005 0.00005 2.09670 A19 1.54678 -0.00002 0.00000 -0.00099 -0.00099 1.54580 A20 1.86827 0.00000 0.00000 -0.00010 -0.00010 1.86816 A21 1.78363 0.00005 0.00000 0.00135 0.00136 1.78499 A22 2.22027 0.00004 0.00000 0.00078 0.00078 2.22106 A23 2.03329 0.00001 0.00000 -0.00060 -0.00060 2.03269 A24 1.90177 -0.00006 0.00000 -0.00023 -0.00024 1.90153 A25 1.86858 -0.00002 0.00000 0.00000 0.00000 1.86859 A26 1.54615 0.00001 0.00000 0.00003 0.00003 1.54618 A27 1.78482 0.00000 0.00000 -0.00008 -0.00008 1.78474 A28 2.22092 0.00000 0.00000 -0.00017 -0.00017 2.22074 A29 1.90104 0.00001 0.00000 0.00049 0.00049 1.90152 A30 2.03300 0.00000 0.00000 -0.00033 -0.00033 2.03268 A31 1.92245 0.00001 0.00000 0.00031 0.00031 1.92276 A32 1.88622 0.00000 0.00000 -0.00027 -0.00027 1.88595 A33 1.96913 0.00001 0.00000 0.00003 0.00003 1.96916 A34 1.83809 0.00001 0.00000 0.00019 0.00019 1.83827 A35 1.93664 0.00000 0.00000 0.00001 0.00001 1.93666 A36 1.90590 -0.00002 0.00000 -0.00028 -0.00028 1.90561 A37 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A38 1.92284 0.00001 0.00000 -0.00010 -0.00010 1.92274 A39 1.88574 0.00001 0.00000 0.00024 0.00024 1.88598 A40 1.93676 0.00000 0.00000 -0.00008 -0.00008 1.93668 A41 1.90569 -0.00001 0.00000 -0.00009 -0.00009 1.90560 A42 1.83821 0.00001 0.00000 0.00003 0.00003 1.83824 A43 1.84572 0.00011 0.00000 0.00140 0.00139 1.84711 A44 1.84657 -0.00003 0.00000 0.00042 0.00041 1.84698 A45 1.87229 -0.00002 0.00000 0.00029 0.00028 1.87257 A46 1.91814 -0.00006 0.00000 -0.00022 -0.00021 1.91793 A47 1.91152 0.00005 0.00000 0.00078 0.00078 1.91230 A48 1.91799 0.00004 0.00000 0.00003 0.00003 1.91803 A49 1.91263 0.00000 0.00000 -0.00057 -0.00057 1.91206 A50 1.93036 0.00000 0.00000 -0.00029 -0.00029 1.93007 D1 -1.15256 0.00000 0.00000 0.00032 0.00032 -1.15224 D2 -2.98730 0.00000 0.00000 0.00013 0.00013 -2.98717 D3 0.58122 -0.00001 0.00000 -0.00044 -0.00044 0.58078 D4 1.73925 0.00001 0.00000 0.00073 0.00073 1.73998 D5 -0.09549 0.00001 0.00000 0.00054 0.00054 -0.09495 D6 -2.81015 0.00000 0.00000 -0.00004 -0.00004 -2.81019 D7 0.00047 0.00000 0.00000 -0.00033 -0.00033 0.00014 D8 2.89332 0.00001 0.00000 -0.00028 -0.00028 2.89304 D9 -2.89230 0.00000 0.00000 -0.00072 -0.00072 -2.89302 D10 0.00055 0.00000 0.00000 -0.00066 -0.00066 -0.00012 D11 -3.04047 0.00001 0.00000 0.00063 0.00063 -3.03984 D12 0.99631 -0.00002 0.00000 0.00018 0.00018 0.99649 D13 -1.00132 0.00002 0.00000 -0.00011 -0.00011 -1.00142 D14 -0.92639 0.00001 0.00000 0.00070 0.00070 -0.92569 D15 3.11039 -0.00002 0.00000 0.00026 0.00026 3.11065 D16 1.11277 0.00002 0.00000 -0.00003 -0.00003 1.11274 D17 1.11926 0.00002 0.00000 0.00051 0.00052 1.11978 D18 -1.12714 -0.00001 0.00000 0.00007 0.00007 -1.12707 D19 -3.12477 0.00004 0.00000 -0.00022 -0.00022 -3.12499 D20 -0.55214 0.00001 0.00000 0.00198 0.00198 -0.55015 D21 -2.72728 0.00001 0.00000 0.00216 0.00216 -2.72512 D22 1.55635 0.00000 0.00000 0.00205 0.00205 1.55840 D23 1.21172 0.00001 0.00000 0.00175 0.00175 1.21347 D24 -0.96342 0.00001 0.00000 0.00193 0.00193 -0.96149 D25 -2.96298 0.00000 0.00000 0.00182 0.00181 -2.96116 D26 3.00399 0.00000 0.00000 0.00142 0.00142 3.00541 D27 0.82885 0.00001 0.00000 0.00160 0.00160 0.83045 D28 -1.17071 -0.00001 0.00000 0.00149 0.00149 -1.16922 D29 1.15233 0.00000 0.00000 0.00012 0.00012 1.15246 D30 -1.73958 0.00000 0.00000 0.00008 0.00008 -1.73950 D31 2.98715 0.00001 0.00000 0.00012 0.00012 2.98727 D32 0.09523 0.00000 0.00000 0.00008 0.00008 0.09531 D33 -0.58079 0.00000 0.00000 -0.00041 -0.00041 -0.58120 D34 2.81048 0.00000 0.00000 -0.00045 -0.00045 2.81003 D35 -0.99694 0.00000 0.00000 0.00041 0.00041 -0.99653 D36 3.03933 0.00000 0.00000 0.00058 0.00058 3.03991 D37 1.00051 0.00000 0.00000 0.00092 0.00092 1.00143 D38 -3.11109 0.00000 0.00000 0.00043 0.00043 -3.11066 D39 0.92517 0.00000 0.00000 0.00060 0.00060 0.92578 D40 -1.11364 0.00001 0.00000 0.00094 0.00094 -1.11270 D41 1.12683 -0.00001 0.00000 0.00021 0.00021 1.12704 D42 -1.12009 0.00000 0.00000 0.00038 0.00038 -1.11971 D43 3.12428 0.00000 0.00000 0.00072 0.00072 3.12500 D44 2.72357 0.00000 0.00000 0.00223 0.00223 2.72580 D45 -1.56015 0.00001 0.00000 0.00247 0.00247 -1.55768 D46 0.54891 -0.00001 0.00000 0.00195 0.00195 0.55086 D47 0.95985 -0.00001 0.00000 0.00173 0.00173 0.96157 D48 2.95932 0.00000 0.00000 0.00196 0.00196 2.96128 D49 -1.21482 -0.00002 0.00000 0.00145 0.00145 -1.21337 D50 -0.83194 0.00000 0.00000 0.00167 0.00167 -0.83027 D51 1.16753 0.00001 0.00000 0.00190 0.00190 1.16943 D52 -3.00660 -0.00001 0.00000 0.00139 0.00139 -3.00522 D53 0.00038 0.00001 0.00000 -0.00039 -0.00039 -0.00001 D54 1.77355 0.00000 0.00000 -0.00043 -0.00043 1.77312 D55 -1.91741 0.00001 0.00000 -0.00051 -0.00051 -1.91793 D56 -1.77307 0.00002 0.00000 0.00066 0.00066 -1.77241 D57 0.00010 0.00001 0.00000 0.00062 0.00062 0.00072 D58 2.59232 0.00002 0.00000 0.00053 0.00053 2.59286 D59 1.91698 0.00003 0.00000 0.00102 0.00102 1.91800 D60 -2.59303 0.00002 0.00000 0.00097 0.00097 -2.59206 D61 -0.00081 0.00003 0.00000 0.00089 0.00089 0.00008 D62 2.16515 -0.00003 0.00000 -0.00402 -0.00402 2.16113 D63 -2.46685 -0.00002 0.00000 -0.00461 -0.00461 -2.47146 D64 0.19227 -0.00002 0.00000 -0.00445 -0.00445 0.18783 D65 -2.16471 0.00002 0.00000 0.00313 0.00313 -2.16158 D66 -0.19120 0.00001 0.00000 0.00328 0.00328 -0.18792 D67 2.46748 0.00002 0.00000 0.00323 0.00323 2.47070 D68 0.00214 0.00000 0.00000 -0.00253 -0.00253 -0.00039 D69 2.16965 0.00001 0.00000 -0.00272 -0.00272 2.16693 D70 -2.09494 0.00000 0.00000 -0.00278 -0.00278 -2.09772 D71 -2.16474 -0.00001 0.00000 -0.00298 -0.00298 -2.16772 D72 0.00277 -0.00001 0.00000 -0.00317 -0.00317 -0.00039 D73 2.02137 -0.00001 0.00000 -0.00323 -0.00323 2.01814 D74 2.09994 -0.00001 0.00000 -0.00304 -0.00304 2.09689 D75 -2.01573 0.00000 0.00000 -0.00323 -0.00324 -2.01897 D76 0.00286 -0.00001 0.00000 -0.00329 -0.00329 -0.00043 D77 -0.30909 0.00003 0.00000 0.00651 0.00651 -0.30257 D78 1.77557 0.00003 0.00000 0.00660 0.00660 1.78217 D79 -2.38364 0.00002 0.00000 0.00660 0.00660 -2.37704 D80 0.30871 -0.00002 0.00000 -0.00610 -0.00610 0.30261 D81 -1.77605 0.00004 0.00000 -0.00603 -0.00603 -1.78207 D82 2.38254 0.00002 0.00000 -0.00532 -0.00532 2.37722 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.010485 0.001800 NO RMS Displacement 0.001845 0.001200 NO Predicted change in Energy=-1.060661D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354202 0.216436 0.076644 2 6 0 -1.031505 -0.443818 -1.094660 3 6 0 -1.032245 2.288949 -1.093876 4 6 0 -1.354512 1.627860 0.077112 5 1 0 -1.820687 -0.323570 0.896722 6 1 0 -1.821330 2.167110 0.897490 7 6 0 -2.856502 0.231366 -2.323652 8 1 0 -2.528399 -0.422915 -3.119696 9 6 0 -2.856364 1.614791 -2.322918 10 1 0 -2.528619 2.269592 -3.118703 11 1 0 -1.169872 3.367884 -1.146030 12 1 0 -1.168744 -1.522766 -1.147543 13 6 0 -0.024286 1.701941 -2.060089 14 1 0 -0.195462 2.095279 -3.071174 15 1 0 0.972924 2.062983 -1.773013 16 6 0 -0.024088 0.144292 -2.060756 17 1 0 -0.195561 -0.248247 -3.072104 18 1 0 0.973346 -0.216728 -1.774418 19 8 0 -3.920377 -0.221248 -1.546928 20 8 0 -3.920113 2.066791 -1.545608 21 6 0 -4.718784 0.922584 -1.279091 22 1 0 -5.606993 0.922969 -1.935666 23 1 0 -5.018140 0.922130 -0.227310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382759 0.000000 3 C 2.401891 2.732767 0.000000 4 C 1.411424 2.401923 1.382790 0.000000 5 H 1.087080 2.145430 3.377777 2.167293 0.000000 6 H 2.167285 3.377785 2.145470 1.087074 2.490680 7 C 2.831705 2.301502 3.012293 3.157505 3.428072 8 H 3.464694 2.518313 3.700896 3.975333 4.079502 9 C 3.157497 3.012739 2.300531 2.831232 3.898198 10 H 3.975544 3.701445 2.517823 3.464619 4.832111 11 H 3.385341 3.814559 1.088928 2.134912 4.268868 12 H 2.134913 1.088926 3.814536 3.385371 2.458072 13 C 2.922504 2.559458 1.514638 2.518455 4.009050 14 H 3.844670 3.324543 2.155788 3.387268 4.923046 15 H 3.499497 3.280540 2.129082 3.004871 4.541737 16 C 2.518509 1.514630 2.559451 2.922582 3.491896 17 H 3.387181 2.155768 3.324273 3.844543 4.289322 18 H 3.005252 2.129100 3.280846 3.499941 3.866913 19 O 3.068030 2.932519 3.853265 3.555330 3.223444 20 O 3.555195 3.853643 2.931415 3.067277 4.010784 21 C 3.695548 3.936635 3.935965 3.695271 3.832235 22 H 4.757605 4.848761 4.847971 4.757283 4.890030 23 H 3.743640 4.302485 4.301917 3.743381 3.610945 6 7 8 9 10 6 H 0.000000 7 C 3.898005 0.000000 8 H 4.831766 1.081398 0.000000 9 C 3.427445 1.383424 2.212388 0.000000 10 H 4.079285 2.212233 2.692507 1.081414 0.000000 11 H 2.458095 3.750901 4.484542 2.702343 2.635124 12 H 4.268865 2.703469 2.635853 3.751510 4.485166 13 C 3.491851 3.202109 3.450849 2.845582 2.777512 14 H 4.289394 3.333781 3.433111 2.805558 2.340143 15 H 3.866560 4.280482 4.500278 3.894447 3.756910 16 C 4.009126 2.845921 2.777527 3.202012 3.450917 17 H 4.922881 2.805498 2.339852 3.333476 3.432906 18 H 4.542245 3.894892 3.756927 4.280419 4.500294 19 O 4.010664 1.392835 2.109946 2.259496 3.257568 20 O 3.222372 2.259514 3.257799 1.392866 2.109979 21 C 3.831655 2.244322 3.161642 2.244400 3.161554 22 H 4.889366 2.862524 3.562452 2.862611 3.562212 23 H 3.610366 3.089415 4.046462 3.089438 4.046421 11 12 13 14 15 11 H 0.000000 12 H 4.890651 0.000000 13 C 2.218837 3.541364 0.000000 14 H 2.505031 4.211637 1.098321 0.000000 15 H 2.586011 4.223215 1.098723 1.746822 0.000000 16 C 3.541341 2.218846 1.557649 2.203784 2.181330 17 H 4.211348 2.505079 2.203802 2.343526 2.897374 18 H 4.223470 2.585973 2.181322 2.897078 2.279711 19 O 4.539589 3.070007 4.375102 4.643772 5.404925 20 O 3.068604 4.540199 3.946552 4.025070 4.898319 21 C 4.311841 4.312752 4.822412 5.004719 5.825805 22 H 5.127297 5.128431 5.638163 5.652288 6.679924 23 H 4.651336 4.652118 5.376408 5.720321 6.291549 16 17 18 19 20 16 C 0.000000 17 H 1.098324 0.000000 18 H 1.098726 1.746804 0.000000 19 O 3.946987 4.025065 4.899010 0.000000 20 O 4.374973 4.643477 5.404882 2.288039 0.000000 21 C 4.822542 5.004527 5.826124 1.420402 1.420604 22 H 5.638334 5.652153 6.680251 2.074854 2.075099 23 H 5.376534 5.720132 6.291935 2.062472 2.062479 21 22 23 21 C 0.000000 22 H 1.104539 0.000000 23 H 1.093553 1.806994 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 0.814062 -0.705736 1.466763 2 6 0 1.103313 -1.366416 0.286992 3 6 0 1.102512 1.366350 0.286789 4 6 0 0.813723 0.705688 1.466719 5 1 0 0.371123 -1.245449 2.299983 6 1 0 0.370425 1.245231 2.299852 7 6 0 -0.755944 -0.691722 -0.889811 8 1 0 -0.450610 -1.346291 -1.694628 9 6 0 -0.755827 0.691702 -0.889590 10 1 0 -0.450883 1.346216 -1.694622 11 1 0 0.963424 2.445264 0.238176 12 1 0 0.964657 -2.445387 0.238435 13 6 0 2.082581 0.779006 -0.707503 14 1 0 1.882687 1.171967 -1.713451 15 1 0 3.087547 1.140173 -0.449057 16 6 0 2.082808 -0.778643 -0.707601 17 1 0 1.882633 -1.171559 -1.713514 18 1 0 3.087998 -1.139538 -0.449634 19 8 0 -1.797268 -1.144070 -0.082955 20 8 0 -1.797036 1.143968 -0.082487 21 6 0 -2.587763 -0.000155 0.207075 22 1 0 -3.494299 -0.000031 -0.423956 23 1 0 -2.857064 -0.000227 1.266949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535092 0.9990168 0.9273885 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 649.1453574808 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000227 -0.000015 0.000048 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586496 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 0.000003339 -0.000003968 0.000001440 2 6 -0.000007716 0.000000199 -0.000005879 3 6 0.000000195 0.000003951 0.000001141 4 6 0.000000573 0.000003638 0.000000998 5 1 -0.000001983 0.000000933 -0.000002231 6 1 0.000000368 0.000000661 -0.000000565 7 6 0.000014945 0.000010651 -0.000007705 8 1 -0.000005165 0.000005132 -0.000004310 9 6 0.000030538 -0.000004423 -0.000016630 10 1 0.000004888 0.000000796 0.000001172 11 1 0.000002998 0.000000421 0.000001188 12 1 0.000001393 -0.000000079 0.000000362 13 6 -0.000001475 0.000003144 -0.000001289 14 1 -0.000001665 0.000000726 0.000000205 15 1 -0.000001366 0.000001847 -0.000002513 16 6 -0.000004261 -0.000005827 -0.000000489 17 1 -0.000000441 -0.000000197 0.000000397 18 1 -0.000001460 -0.000002546 -0.000001972 19 8 0.000030181 -0.000047001 0.000008545 20 8 -0.000052852 -0.000049341 -0.000005305 21 6 -0.000013809 0.000078125 0.000026536 22 1 0.000004045 0.000011516 0.000000070 23 1 -0.000001270 -0.000008358 0.000006835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078125 RMS 0.000016020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053738 RMS 0.000007171 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00035 0.00203 0.00343 0.00525 Eigenvalues --- 0.01346 0.01445 0.01501 0.01604 0.02308 Eigenvalues --- 0.02411 0.02534 0.02825 0.03212 0.03549 Eigenvalues --- 0.03637 0.04080 0.04363 0.04648 0.05174 Eigenvalues --- 0.05191 0.05474 0.07043 0.07202 0.07504 Eigenvalues --- 0.07508 0.07952 0.08525 0.09168 0.09548 Eigenvalues --- 0.09563 0.10188 0.10659 0.10980 0.11804 Eigenvalues --- 0.11868 0.12650 0.14570 0.18603 0.18966 Eigenvalues --- 0.23140 0.25510 0.25817 0.25894 0.28660 Eigenvalues --- 0.29229 0.29885 0.30412 0.31511 0.31913 Eigenvalues --- 0.31943 0.32764 0.33979 0.35267 0.35273 Eigenvalues --- 0.35974 0.36064 0.37332 0.38793 0.39094 Eigenvalues --- 0.41563 0.41600 0.43837 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56476 0.56027 -0.17443 0.17384 0.15459 D63 R13 D3 D33 D46 1 -0.15428 -0.12341 -0.11750 0.11688 -0.11237 RFO step: Lambda0=2.749373715D-10 Lambda=-2.18862386D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170954 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 0.00000 0.00000 0.00006 0.00006 2.61309 R2 2.66720 0.00000 0.00000 0.00002 0.00002 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34921 -0.00001 0.00000 -0.00052 -0.00052 4.34869 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61309 0.00000 0.00000 -0.00004 -0.00004 2.61306 R8 4.34737 0.00000 0.00000 0.00080 0.00080 4.34818 R9 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 R10 2.86225 0.00000 0.00000 0.00001 0.00001 2.86226 R11 2.05427 0.00000 0.00000 0.00002 0.00002 2.05429 R12 2.04355 0.00000 0.00000 0.00001 0.00001 2.04355 R13 2.61429 -0.00001 0.00000 -0.00011 -0.00011 2.61418 R14 2.63208 0.00002 0.00000 -0.00015 -0.00015 2.63193 R15 2.04358 0.00000 0.00000 -0.00005 -0.00005 2.04353 R16 2.63214 0.00003 0.00000 0.00005 0.00005 2.63219 R17 2.07553 0.00000 0.00000 -0.00003 -0.00003 2.07550 R18 2.07628 0.00000 0.00000 0.00001 0.00001 2.07630 R19 2.94353 0.00001 0.00000 0.00001 0.00001 2.94354 R20 2.07553 0.00000 0.00000 0.00003 0.00003 2.07556 R21 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R22 2.68417 0.00005 0.00000 0.00080 0.00080 2.68497 R23 2.68455 -0.00004 0.00000 -0.00060 -0.00060 2.68396 R24 2.08728 0.00000 0.00000 -0.00006 -0.00006 2.08722 R25 2.06652 0.00001 0.00000 0.00008 0.00008 2.06660 A1 2.06897 0.00000 0.00000 0.00002 0.00002 2.06899 A2 2.09668 0.00000 0.00000 -0.00009 -0.00009 2.09659 A3 2.09025 0.00000 0.00000 -0.00003 -0.00003 2.09022 A4 1.69834 0.00000 0.00000 0.00004 0.00004 1.69838 A5 2.07698 0.00000 0.00000 -0.00010 -0.00010 2.07688 A6 2.10612 0.00000 0.00000 0.00023 0.00023 2.10635 A7 1.73636 0.00000 0.00000 0.00023 0.00023 1.73659 A8 1.64376 0.00000 0.00000 -0.00028 -0.00028 1.64348 A9 2.02370 0.00000 0.00000 -0.00012 -0.00012 2.02358 A10 1.69867 0.00000 0.00000 0.00017 0.00017 1.69883 A11 2.07693 0.00000 0.00000 0.00013 0.00013 2.07706 A12 2.10600 0.00000 0.00000 -0.00028 -0.00028 2.10572 A13 1.73610 0.00000 0.00000 -0.00021 -0.00021 1.73589 A14 1.64415 0.00000 0.00000 0.00011 0.00011 1.64426 A15 2.02368 0.00000 0.00000 0.00013 0.00013 2.02380 A16 2.06889 0.00000 0.00000 -0.00002 -0.00002 2.06887 A17 2.09024 0.00000 0.00000 0.00003 0.00003 2.09028 A18 2.09670 0.00000 0.00000 0.00007 0.00007 2.09677 A19 1.54580 0.00000 0.00000 -0.00006 -0.00006 1.54574 A20 1.86816 0.00000 0.00000 0.00014 0.00014 1.86830 A21 1.78499 -0.00001 0.00000 0.00051 0.00051 1.78550 A22 2.22106 0.00000 0.00000 -0.00030 -0.00030 2.22075 A23 2.03269 0.00000 0.00000 -0.00017 -0.00017 2.03252 A24 1.90153 0.00000 0.00000 0.00017 0.00017 1.90170 A25 1.86859 0.00000 0.00000 -0.00012 -0.00012 1.86846 A26 1.54618 0.00000 0.00000 -0.00005 -0.00005 1.54614 A27 1.78474 0.00000 0.00000 0.00005 0.00005 1.78479 A28 2.22074 0.00000 0.00000 0.00028 0.00028 2.22102 A29 1.90152 -0.00001 0.00000 0.00007 0.00007 1.90159 A30 2.03268 0.00000 0.00000 -0.00030 -0.00030 2.03238 A31 1.92276 0.00000 0.00000 0.00012 0.00012 1.92288 A32 1.88595 0.00000 0.00000 -0.00018 -0.00018 1.88577 A33 1.96916 0.00000 0.00000 0.00006 0.00006 1.96922 A34 1.83827 0.00000 0.00000 0.00005 0.00005 1.83833 A35 1.93666 0.00000 0.00000 -0.00001 -0.00001 1.93665 A36 1.90561 0.00000 0.00000 -0.00005 -0.00005 1.90557 A37 1.96918 0.00000 0.00000 -0.00005 -0.00005 1.96913 A38 1.92274 0.00000 0.00000 -0.00009 -0.00009 1.92264 A39 1.88598 0.00000 0.00000 0.00017 0.00017 1.88616 A40 1.93668 0.00000 0.00000 0.00002 0.00002 1.93670 A41 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A42 1.83824 0.00000 0.00000 -0.00007 -0.00007 1.83817 A43 1.84711 0.00000 0.00000 0.00032 0.00032 1.84743 A44 1.84698 0.00002 0.00000 0.00078 0.00077 1.84775 A45 1.87257 -0.00001 0.00000 0.00018 0.00018 1.87275 A46 1.91793 0.00001 0.00000 0.00006 0.00006 1.91799 A47 1.91230 0.00000 0.00000 -0.00040 -0.00040 1.91190 A48 1.91803 -0.00001 0.00000 -0.00015 -0.00015 1.91788 A49 1.91206 0.00001 0.00000 0.00046 0.00046 1.91252 A50 1.93007 0.00000 0.00000 -0.00015 -0.00015 1.92992 D1 -1.15224 0.00000 0.00000 0.00036 0.00036 -1.15188 D2 -2.98717 0.00000 0.00000 0.00010 0.00010 -2.98707 D3 0.58078 0.00000 0.00000 0.00010 0.00010 0.58089 D4 1.73998 0.00000 0.00000 -0.00006 -0.00006 1.73992 D5 -0.09495 0.00000 0.00000 -0.00032 -0.00032 -0.09527 D6 -2.81019 0.00000 0.00000 -0.00032 -0.00032 -2.81050 D7 0.00014 0.00000 0.00000 -0.00104 -0.00104 -0.00090 D8 2.89304 0.00000 0.00000 -0.00066 -0.00066 2.89238 D9 -2.89302 0.00000 0.00000 -0.00062 -0.00062 -2.89364 D10 -0.00012 0.00000 0.00000 -0.00024 -0.00024 -0.00036 D11 -3.03984 0.00000 0.00000 0.00121 0.00121 -3.03863 D12 0.99649 0.00000 0.00000 0.00153 0.00153 0.99802 D13 -1.00142 0.00000 0.00000 0.00107 0.00107 -1.00036 D14 -0.92569 0.00000 0.00000 0.00118 0.00118 -0.92451 D15 3.11065 0.00000 0.00000 0.00149 0.00149 3.11214 D16 1.11274 0.00000 0.00000 0.00103 0.00103 1.11377 D17 1.11978 0.00000 0.00000 0.00103 0.00103 1.12081 D18 -1.12707 0.00000 0.00000 0.00135 0.00135 -1.12572 D19 -3.12499 0.00000 0.00000 0.00088 0.00089 -3.12410 D20 -0.55015 0.00000 0.00000 0.00194 0.00194 -0.54822 D21 -2.72512 0.00000 0.00000 0.00202 0.00202 -2.72310 D22 1.55840 0.00000 0.00000 0.00205 0.00205 1.56045 D23 1.21347 0.00000 0.00000 0.00185 0.00185 1.21533 D24 -0.96149 0.00000 0.00000 0.00193 0.00193 -0.95956 D25 -2.96116 0.00000 0.00000 0.00197 0.00197 -2.95919 D26 3.00541 0.00000 0.00000 0.00194 0.00194 3.00736 D27 0.83045 0.00000 0.00000 0.00202 0.00202 0.83247 D28 -1.16922 0.00000 0.00000 0.00206 0.00206 -1.16716 D29 1.15246 0.00000 0.00000 0.00020 0.00020 1.15266 D30 -1.73950 0.00000 0.00000 -0.00018 -0.00018 -1.73967 D31 2.98727 0.00000 0.00000 0.00009 0.00009 2.98735 D32 0.09531 0.00000 0.00000 -0.00029 -0.00029 0.09502 D33 -0.58120 0.00000 0.00000 0.00003 0.00003 -0.58117 D34 2.81003 0.00000 0.00000 -0.00034 -0.00034 2.80969 D35 -0.99653 0.00000 0.00000 0.00163 0.00163 -0.99489 D36 3.03991 0.00000 0.00000 0.00138 0.00138 3.04129 D37 1.00143 -0.00001 0.00000 0.00169 0.00169 1.00312 D38 -3.11066 0.00000 0.00000 0.00151 0.00151 -3.10915 D39 0.92578 0.00000 0.00000 0.00125 0.00125 0.92703 D40 -1.11270 0.00000 0.00000 0.00157 0.00156 -1.11114 D41 1.12704 0.00000 0.00000 0.00139 0.00139 1.12843 D42 -1.11971 0.00000 0.00000 0.00113 0.00113 -1.11857 D43 3.12500 -0.00001 0.00000 0.00145 0.00145 3.12645 D44 2.72580 0.00000 0.00000 0.00213 0.00213 2.72793 D45 -1.55768 0.00000 0.00000 0.00215 0.00215 -1.55553 D46 0.55086 0.00000 0.00000 0.00201 0.00201 0.55286 D47 0.96157 0.00000 0.00000 0.00192 0.00192 0.96349 D48 2.96128 0.00000 0.00000 0.00194 0.00194 2.96322 D49 -1.21337 0.00000 0.00000 0.00180 0.00180 -1.21157 D50 -0.83027 0.00000 0.00000 0.00208 0.00208 -0.82820 D51 1.16943 0.00000 0.00000 0.00210 0.00210 1.17153 D52 -3.00522 0.00000 0.00000 0.00196 0.00196 -3.00326 D53 -0.00001 0.00000 0.00000 -0.00180 -0.00180 -0.00181 D54 1.77312 0.00000 0.00000 -0.00183 -0.00183 1.77129 D55 -1.91793 0.00000 0.00000 -0.00184 -0.00184 -1.91976 D56 -1.77241 -0.00001 0.00000 -0.00170 -0.00170 -1.77411 D57 0.00072 0.00000 0.00000 -0.00173 -0.00173 -0.00101 D58 2.59286 0.00000 0.00000 -0.00173 -0.00173 2.59112 D59 1.91800 -0.00001 0.00000 -0.00108 -0.00108 1.91692 D60 -2.59206 -0.00001 0.00000 -0.00111 -0.00111 -2.59317 D61 0.00008 -0.00001 0.00000 -0.00111 -0.00111 -0.00103 D62 2.16113 0.00000 0.00000 -0.00127 -0.00127 2.15986 D63 -2.47146 0.00000 0.00000 -0.00111 -0.00111 -2.47258 D64 0.18783 0.00000 0.00000 -0.00172 -0.00172 0.18610 D65 -2.16158 0.00001 0.00000 0.00344 0.00344 -2.15814 D66 -0.18792 0.00000 0.00000 0.00335 0.00336 -0.18456 D67 2.47070 0.00000 0.00000 0.00354 0.00354 2.47425 D68 -0.00039 0.00000 0.00000 -0.00275 -0.00275 -0.00315 D69 2.16693 0.00000 0.00000 -0.00290 -0.00290 2.16403 D70 -2.09772 0.00000 0.00000 -0.00295 -0.00295 -2.10067 D71 -2.16772 0.00000 0.00000 -0.00295 -0.00295 -2.17067 D72 -0.00039 0.00000 0.00000 -0.00309 -0.00309 -0.00349 D73 2.01814 0.00000 0.00000 -0.00315 -0.00315 2.01499 D74 2.09689 0.00000 0.00000 -0.00298 -0.00298 2.09391 D75 -2.01897 0.00000 0.00000 -0.00312 -0.00312 -2.02209 D76 -0.00043 0.00000 0.00000 -0.00318 -0.00318 -0.00361 D77 -0.30257 0.00001 0.00000 0.00383 0.00383 -0.29874 D78 1.78217 -0.00001 0.00000 0.00380 0.00380 1.78597 D79 -2.37704 0.00000 0.00000 0.00340 0.00340 -2.37364 D80 0.30261 -0.00001 0.00000 -0.00445 -0.00445 0.29816 D81 -1.78207 0.00000 0.00000 -0.00455 -0.00455 -1.78663 D82 2.37722 -0.00001 0.00000 -0.00457 -0.00457 2.37265 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007566 0.001800 NO RMS Displacement 0.001710 0.001200 NO Predicted change in Energy=-1.091543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354365 0.216255 0.076467 2 6 0 -1.031353 -0.443792 -1.094902 3 6 0 -1.033045 2.288999 -1.093782 4 6 0 -1.355794 1.627690 0.076927 5 1 0 -1.820629 -0.324090 0.896446 6 1 0 -1.823430 2.166611 0.897069 7 6 0 -2.856440 0.230453 -2.323764 8 1 0 -2.528655 -0.424634 -3.119279 9 6 0 -2.856014 1.613820 -2.324762 10 1 0 -2.527092 2.267783 -3.120716 11 1 0 -1.171352 3.367829 -1.146177 12 1 0 -1.167876 -1.522842 -1.147660 13 6 0 -0.023767 1.702405 -2.058875 14 1 0 -0.192723 2.096997 -3.069828 15 1 0 0.973111 2.062458 -1.769397 16 6 0 -0.024517 0.144750 -2.061340 17 1 0 -0.197380 -0.246544 -3.072948 18 1 0 0.973024 -0.217228 -1.776614 19 8 0 -3.920518 -0.221164 -1.546879 20 8 0 -3.920758 2.067113 -1.549522 21 6 0 -4.718196 0.923537 -1.278331 22 1 0 -5.608611 0.922847 -1.931860 23 1 0 -5.014136 0.924412 -0.225538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382789 0.000000 3 C 2.401874 2.732792 0.000000 4 C 1.411436 2.401975 1.382771 0.000000 5 H 1.087078 2.145403 3.377799 2.167285 0.000000 6 H 2.167325 3.377801 2.145501 1.087084 2.490702 7 C 2.831526 2.301228 3.012513 3.157139 3.427852 8 H 3.464461 2.518011 3.701796 3.975345 4.078904 9 C 3.158170 3.012592 2.300956 2.831777 3.899191 10 H 3.975681 3.700513 2.518152 3.465051 4.832648 11 H 3.385377 3.814536 1.088921 2.134968 4.268973 12 H 2.134882 1.088931 3.814605 3.385377 2.457938 13 C 2.922126 2.559421 1.514642 2.518239 4.008655 14 H 3.845228 3.325544 2.155867 3.387484 4.923725 15 H 3.497546 3.279346 2.128953 3.003620 4.539528 16 C 2.518696 1.514630 2.559512 2.922943 3.492038 17 H 3.386977 2.155710 3.323314 3.844007 4.289177 18 H 3.006419 2.129223 3.282034 3.501818 3.867967 19 O 3.067854 2.932766 3.852754 3.554267 3.223346 20 O 3.557513 3.854866 2.931863 3.068790 4.013870 21 C 3.694738 3.936502 3.934322 3.693008 3.831726 22 H 4.757233 4.849690 4.848150 4.755889 4.889066 23 H 3.739869 4.300039 4.297096 3.737587 3.607782 6 7 8 9 10 6 H 0.000000 7 C 3.897381 0.000000 8 H 4.831454 1.081401 0.000000 9 C 3.428119 1.383367 2.212174 0.000000 10 H 4.080193 2.212310 2.692418 1.081389 0.000000 11 H 2.458248 3.750914 4.485329 2.702536 2.635704 12 H 4.268809 2.703426 2.635349 3.751537 4.484335 13 C 3.491687 3.203255 3.453000 2.846079 2.777372 14 H 4.289559 3.337062 3.437680 2.807438 2.341161 15 H 3.865427 4.281241 4.502241 3.895114 3.757612 16 C 4.009512 2.845347 2.777434 3.200771 3.448540 17 H 4.922234 2.803463 2.338526 3.330026 3.428073 18 H 4.544383 3.894173 3.755998 4.279572 4.498078 19 O 4.009005 1.392756 2.109769 2.259521 3.257830 20 O 3.224049 2.259545 3.257437 1.392893 2.109793 21 C 3.828481 2.244868 3.162396 2.244823 3.162644 22 H 4.886449 2.864864 3.565362 2.865066 3.566230 23 H 3.603320 3.088654 4.046144 3.088610 4.046244 11 12 13 14 15 11 H 0.000000 12 H 4.890673 0.000000 13 C 2.218920 3.541400 0.000000 14 H 2.504628 4.212943 1.098305 0.000000 15 H 2.586720 4.221939 1.098728 1.746850 0.000000 16 C 3.541326 2.218772 1.557657 2.203771 2.181306 17 H 4.210079 2.505501 2.203835 2.343548 2.898411 18 H 4.224741 2.585279 2.181342 2.896033 2.279697 19 O 4.538650 3.070957 4.375719 4.646472 5.404817 20 O 3.068189 4.541765 3.947023 4.026223 4.898809 21 C 4.309540 4.313539 4.822193 5.006633 5.824884 22 H 5.126842 5.129960 5.640419 5.657336 6.681630 23 H 4.645950 4.651137 5.373098 5.719350 6.286954 16 17 18 19 20 16 C 0.000000 17 H 1.098337 0.000000 18 H 1.098720 1.746765 0.000000 19 O 3.946820 4.023840 4.898933 0.000000 20 O 4.374715 4.640839 5.405450 2.288279 0.000000 21 C 4.821850 5.002751 5.825772 1.420827 1.420288 22 H 5.639531 5.652520 6.681452 2.075242 2.074699 23 H 5.373485 5.716645 6.289298 2.062592 2.062565 21 22 23 21 C 0.000000 22 H 1.104508 0.000000 23 H 1.093597 1.806913 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 0.814379 -0.707450 1.466060 2 6 0 1.103808 -1.366593 0.285439 3 6 0 1.101747 1.366196 0.288602 4 6 0 0.812755 0.703984 1.467591 5 1 0 0.371868 -1.248468 2.298661 6 1 0 0.368720 1.242231 2.301182 7 6 0 -0.755823 -0.691763 -0.890157 8 1 0 -0.450859 -1.346218 -1.695212 9 6 0 -0.755630 0.691603 -0.890157 10 1 0 -0.449734 1.346200 -1.694728 11 1 0 0.961837 2.445041 0.240977 12 1 0 0.965988 -2.445628 0.235826 13 6 0 2.083057 0.780472 -0.705428 14 1 0 1.885160 1.175769 -1.710839 15 1 0 3.087764 1.140483 -0.444355 16 6 0 2.082466 -0.777181 -0.709007 17 1 0 1.880760 -1.167770 -1.715535 18 1 0 3.087806 -1.139198 -0.453231 19 8 0 -1.797149 -1.144123 -0.083446 20 8 0 -1.797802 1.144156 -0.084412 21 6 0 -2.586978 0.000249 0.208672 22 1 0 -3.495744 -0.000117 -0.419089 23 1 0 -2.852645 0.000310 1.269508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532040 0.9990423 0.9274492 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 649.1365890027 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000446 0.000020 -0.000073 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586304 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007860 -0.000002549 -0.000007541 2 6 0.000010195 0.000001569 0.000015496 3 6 -0.000007917 -0.000007498 -0.000011550 4 6 0.000005558 0.000001945 0.000002603 5 1 0.000001040 -0.000001695 0.000000913 6 1 0.000000781 -0.000001990 -0.000000709 7 6 0.000007111 -0.000022122 -0.000028805 8 1 0.000015816 -0.000005639 0.000007701 9 6 -0.000044213 0.000002180 0.000025896 10 1 -0.000019597 -0.000009717 -0.000012739 11 1 0.000007338 0.000000871 0.000006092 12 1 -0.000006087 0.000000455 -0.000005321 13 6 0.000002978 0.000007109 0.000003312 14 1 -0.000005176 -0.000001651 -0.000001581 15 1 -0.000000057 0.000003924 -0.000007112 16 6 -0.000003684 0.000000016 -0.000001515 17 1 0.000002502 -0.000002520 -0.000000588 18 1 -0.000000905 0.000000808 0.000001952 19 8 -0.000066036 0.000113362 0.000009934 20 8 0.000110122 0.000108537 0.000022196 21 6 0.000000256 -0.000177095 -0.000020449 22 1 0.000000507 -0.000024934 0.000001260 23 1 -0.000002673 0.000016633 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177095 RMS 0.000034160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109330 RMS 0.000014078 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03876 0.00051 0.00253 0.00347 0.00518 Eigenvalues --- 0.01346 0.01447 0.01502 0.01605 0.02312 Eigenvalues --- 0.02419 0.02537 0.02819 0.03209 0.03545 Eigenvalues --- 0.03637 0.04080 0.04363 0.04647 0.05165 Eigenvalues --- 0.05192 0.05473 0.06940 0.07200 0.07492 Eigenvalues --- 0.07504 0.07957 0.08525 0.09150 0.09554 Eigenvalues --- 0.09595 0.10261 0.10661 0.10983 0.11805 Eigenvalues --- 0.11868 0.12656 0.14570 0.18605 0.18958 Eigenvalues --- 0.23155 0.25507 0.25852 0.25894 0.28659 Eigenvalues --- 0.29246 0.29885 0.30411 0.31511 0.31913 Eigenvalues --- 0.31933 0.32778 0.33990 0.35267 0.35273 Eigenvalues --- 0.35974 0.36065 0.37430 0.38793 0.39113 Eigenvalues --- 0.41564 0.41607 0.43836 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56590 0.56044 -0.17425 0.17286 0.15480 D63 R13 D3 D33 D56 1 -0.15381 -0.12303 -0.11703 0.11655 0.11248 RFO step: Lambda0=1.072052863D-11 Lambda=-5.11014993D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172171 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61309 -0.00001 0.00000 -0.00003 -0.00003 2.61306 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34869 0.00000 0.00000 -0.00042 -0.00042 4.34827 R5 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R7 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61305 R8 4.34818 0.00000 0.00000 0.00012 0.00012 4.34830 R9 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R10 2.86226 0.00000 0.00000 -0.00002 -0.00002 2.86224 R11 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R13 2.61418 0.00001 0.00000 0.00007 0.00006 2.61425 R14 2.63193 0.00000 0.00000 0.00023 0.00023 2.63215 R15 2.04353 0.00000 0.00000 0.00002 0.00002 2.04355 R16 2.63219 -0.00003 0.00000 -0.00002 -0.00002 2.63217 R17 2.07550 0.00000 0.00000 0.00003 0.00003 2.07553 R18 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R19 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R20 2.07556 0.00000 0.00000 -0.00003 -0.00003 2.07552 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.68497 -0.00011 0.00000 -0.00049 -0.00049 2.68448 R23 2.68396 0.00011 0.00000 0.00032 0.00032 2.68428 R24 2.08722 0.00000 0.00000 0.00005 0.00005 2.08727 R25 2.06660 0.00000 0.00000 -0.00006 -0.00006 2.06654 A1 2.06899 0.00000 0.00000 -0.00007 -0.00007 2.06893 A2 2.09659 0.00000 0.00000 0.00010 0.00010 2.09669 A3 2.09022 0.00000 0.00000 0.00002 0.00002 2.09024 A4 1.69838 0.00000 0.00000 0.00012 0.00012 1.69850 A5 2.07688 0.00000 0.00000 0.00006 0.00006 2.07694 A6 2.10635 0.00000 0.00000 -0.00031 -0.00031 2.10604 A7 1.73659 0.00000 0.00000 -0.00029 -0.00029 1.73629 A8 1.64348 0.00000 0.00000 0.00052 0.00052 1.64400 A9 2.02358 0.00000 0.00000 0.00010 0.00011 2.02369 A10 1.69883 0.00000 0.00000 -0.00036 -0.00036 1.69848 A11 2.07706 0.00000 0.00000 -0.00009 -0.00009 2.07696 A12 2.10572 0.00000 0.00000 0.00039 0.00039 2.10610 A13 1.73589 0.00000 0.00000 0.00033 0.00033 1.73622 A14 1.64426 0.00000 0.00000 -0.00038 -0.00038 1.64388 A15 2.02380 0.00000 0.00000 -0.00012 -0.00012 2.02368 A16 2.06887 0.00000 0.00000 0.00007 0.00007 2.06894 A17 2.09028 0.00000 0.00000 -0.00003 -0.00003 2.09025 A18 2.09677 0.00000 0.00000 -0.00010 -0.00010 2.09667 A19 1.54574 0.00000 0.00000 0.00038 0.00038 1.54612 A20 1.86830 0.00000 0.00000 0.00009 0.00009 1.86839 A21 1.78550 0.00000 0.00000 -0.00073 -0.00073 1.78477 A22 2.22075 0.00001 0.00000 0.00010 0.00010 2.22086 A23 2.03252 0.00000 0.00000 0.00015 0.00015 2.03266 A24 1.90170 -0.00001 0.00000 -0.00015 -0.00015 1.90155 A25 1.86846 0.00000 0.00000 -0.00008 -0.00008 1.86838 A26 1.54614 0.00001 0.00000 -0.00020 -0.00020 1.54594 A27 1.78479 -0.00001 0.00000 0.00005 0.00005 1.78484 A28 2.22102 -0.00001 0.00000 -0.00006 -0.00006 2.22096 A29 1.90159 0.00001 0.00000 -0.00008 -0.00008 1.90151 A30 2.03238 0.00000 0.00000 0.00030 0.00030 2.03268 A31 1.92288 0.00000 0.00000 -0.00016 -0.00016 1.92272 A32 1.88577 0.00000 0.00000 0.00022 0.00022 1.88599 A33 1.96922 0.00000 0.00000 -0.00005 -0.00005 1.96918 A34 1.83833 0.00000 0.00000 -0.00009 -0.00009 1.83824 A35 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A36 1.90557 0.00000 0.00000 0.00006 0.00006 1.90562 A37 1.96913 0.00000 0.00000 0.00004 0.00004 1.96917 A38 1.92264 0.00000 0.00000 0.00011 0.00012 1.92276 A39 1.88616 0.00000 0.00000 -0.00021 -0.00021 1.88595 A40 1.93670 0.00000 0.00000 -0.00003 -0.00003 1.93667 A41 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90562 A42 1.83817 0.00000 0.00000 0.00009 0.00009 1.83826 A43 1.84743 0.00003 0.00000 -0.00032 -0.00032 1.84710 A44 1.84775 -0.00004 0.00000 -0.00057 -0.00058 1.84718 A45 1.87275 0.00000 0.00000 -0.00020 -0.00020 1.87256 A46 1.91799 -0.00002 0.00000 -0.00003 -0.00003 1.91796 A47 1.91190 0.00001 0.00000 0.00026 0.00026 1.91216 A48 1.91788 0.00002 0.00000 0.00006 0.00006 1.91794 A49 1.91252 -0.00002 0.00000 -0.00026 -0.00026 1.91226 A50 1.92992 0.00000 0.00000 0.00015 0.00015 1.93008 D1 -1.15188 0.00000 0.00000 -0.00046 -0.00046 -1.15234 D2 -2.98707 0.00000 0.00000 -0.00020 -0.00020 -2.98727 D3 0.58089 0.00000 0.00000 0.00015 0.00015 0.58104 D4 1.73992 0.00000 0.00000 -0.00025 -0.00025 1.73967 D5 -0.09527 0.00000 0.00000 0.00001 0.00001 -0.09526 D6 -2.81050 0.00000 0.00000 0.00036 0.00036 -2.81014 D7 -0.00090 0.00000 0.00000 0.00089 0.00089 -0.00001 D8 2.89238 0.00000 0.00000 0.00060 0.00060 2.89298 D9 -2.89364 0.00000 0.00000 0.00067 0.00067 -2.89296 D10 -0.00036 0.00000 0.00000 0.00038 0.00038 0.00002 D11 -3.03863 0.00000 0.00000 -0.00127 -0.00127 -3.03990 D12 0.99802 0.00000 0.00000 -0.00154 -0.00154 0.99648 D13 -1.00036 0.00001 0.00000 -0.00109 -0.00109 -1.00145 D14 -0.92451 0.00000 0.00000 -0.00125 -0.00125 -0.92576 D15 3.11214 -0.00001 0.00000 -0.00152 -0.00152 3.11062 D16 1.11377 0.00001 0.00000 -0.00107 -0.00107 1.11269 D17 1.12081 0.00000 0.00000 -0.00108 -0.00108 1.11973 D18 -1.12572 0.00000 0.00000 -0.00135 -0.00135 -1.12707 D19 -3.12410 0.00001 0.00000 -0.00090 -0.00090 -3.12500 D20 -0.54822 0.00000 0.00000 -0.00247 -0.00247 -0.55068 D21 -2.72310 0.00000 0.00000 -0.00254 -0.00254 -2.72564 D22 1.56045 0.00000 0.00000 -0.00259 -0.00259 1.55786 D23 1.21533 0.00000 0.00000 -0.00207 -0.00207 1.21326 D24 -0.95956 0.00000 0.00000 -0.00215 -0.00215 -0.96170 D25 -2.95919 0.00000 0.00000 -0.00219 -0.00219 -2.96139 D26 3.00736 0.00000 0.00000 -0.00212 -0.00212 3.00524 D27 0.83247 0.00000 0.00000 -0.00219 -0.00219 0.83028 D28 -1.16716 0.00000 0.00000 -0.00224 -0.00224 -1.16940 D29 1.15266 0.00000 0.00000 -0.00030 -0.00030 1.15235 D30 -1.73967 0.00000 0.00000 -0.00002 -0.00002 -1.73969 D31 2.98735 0.00000 0.00000 -0.00016 -0.00016 2.98719 D32 0.09502 0.00000 0.00000 0.00012 0.00012 0.09515 D33 -0.58117 0.00000 0.00000 0.00028 0.00028 -0.58089 D34 2.80969 0.00000 0.00000 0.00056 0.00057 2.81025 D35 -0.99489 -0.00001 0.00000 -0.00165 -0.00165 -0.99654 D36 3.04129 0.00000 0.00000 -0.00149 -0.00149 3.03979 D37 1.00312 0.00000 0.00000 -0.00175 -0.00175 1.00137 D38 -3.10915 0.00000 0.00000 -0.00154 -0.00154 -3.11069 D39 0.92703 0.00000 0.00000 -0.00138 -0.00138 0.92565 D40 -1.11114 0.00000 0.00000 -0.00164 -0.00164 -1.11278 D41 1.12843 0.00000 0.00000 -0.00139 -0.00139 1.12705 D42 -1.11857 0.00000 0.00000 -0.00123 -0.00123 -1.11980 D43 3.12645 0.00001 0.00000 -0.00149 -0.00149 3.12496 D44 2.72793 0.00000 0.00000 -0.00271 -0.00271 2.72522 D45 -1.55553 0.00000 0.00000 -0.00278 -0.00278 -1.55830 D46 0.55286 0.00000 0.00000 -0.00259 -0.00259 0.55027 D47 0.96349 0.00000 0.00000 -0.00213 -0.00213 0.96136 D48 2.96322 0.00000 0.00000 -0.00220 -0.00220 2.96103 D49 -1.21157 0.00000 0.00000 -0.00201 -0.00201 -1.21358 D50 -0.82820 0.00000 0.00000 -0.00228 -0.00228 -0.83048 D51 1.17153 0.00000 0.00000 -0.00235 -0.00235 1.16919 D52 -3.00326 0.00000 0.00000 -0.00216 -0.00216 -3.00542 D53 -0.00181 0.00001 0.00000 0.00184 0.00184 0.00004 D54 1.77129 0.00001 0.00000 0.00148 0.00148 1.77277 D55 -1.91976 0.00002 0.00000 0.00187 0.00187 -1.91790 D56 -1.77411 0.00000 0.00000 0.00121 0.00121 -1.77290 D57 -0.00101 0.00001 0.00000 0.00084 0.00084 -0.00017 D58 2.59112 0.00001 0.00000 0.00123 0.00123 2.59235 D59 1.91692 0.00000 0.00000 0.00098 0.00098 1.91790 D60 -2.59317 0.00001 0.00000 0.00061 0.00061 -2.59255 D61 -0.00103 0.00001 0.00000 0.00100 0.00100 -0.00003 D62 2.15986 0.00000 0.00000 0.00119 0.00119 2.16106 D63 -2.47258 0.00000 0.00000 0.00129 0.00129 -2.47128 D64 0.18610 0.00000 0.00000 0.00149 0.00149 0.18760 D65 -2.15814 0.00000 0.00000 -0.00290 -0.00290 -2.16104 D66 -0.18456 -0.00001 0.00000 -0.00301 -0.00301 -0.18757 D67 2.47425 0.00000 0.00000 -0.00278 -0.00278 2.47147 D68 -0.00315 0.00000 0.00000 0.00340 0.00340 0.00025 D69 2.16403 0.00000 0.00000 0.00356 0.00356 2.16759 D70 -2.10067 0.00000 0.00000 0.00364 0.00364 -2.09703 D71 -2.17067 0.00000 0.00000 0.00362 0.00362 -2.16705 D72 -0.00349 0.00000 0.00000 0.00378 0.00378 0.00029 D73 2.01499 0.00000 0.00000 0.00386 0.00386 2.01885 D74 2.09391 0.00000 0.00000 0.00368 0.00368 2.09760 D75 -2.02209 0.00000 0.00000 0.00384 0.00384 -2.01825 D76 -0.00361 0.00000 0.00000 0.00392 0.00392 0.00031 D77 -0.29874 -0.00001 0.00000 -0.00337 -0.00337 -0.30212 D78 1.78597 0.00001 0.00000 -0.00343 -0.00343 1.78254 D79 -2.37364 0.00000 0.00000 -0.00309 -0.00309 -2.37673 D80 0.29816 0.00001 0.00000 0.00395 0.00395 0.30211 D81 -1.78663 0.00002 0.00000 0.00407 0.00407 -1.78255 D82 2.37265 0.00002 0.00000 0.00401 0.00401 2.37666 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007570 0.001800 NO RMS Displacement 0.001722 0.001200 NO Predicted change in Energy=-2.554761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354480 0.216461 0.076533 2 6 0 -1.031851 -0.443718 -1.094850 3 6 0 -1.031997 2.289063 -1.093734 4 6 0 -1.354559 1.627894 0.077101 5 1 0 -1.821242 -0.323513 0.896469 6 1 0 -1.821362 2.167165 0.897478 7 6 0 -2.856319 0.231365 -2.323755 8 1 0 -2.528388 -0.422774 -3.119999 9 6 0 -2.856423 1.614766 -2.323162 10 1 0 -2.528484 2.269724 -3.118722 11 1 0 -1.169507 3.368015 -1.145840 12 1 0 -1.169173 -1.522654 -1.147784 13 6 0 -0.024284 1.701948 -2.060127 14 1 0 -0.195747 2.095184 -3.071204 15 1 0 0.973008 2.063047 -1.773403 16 6 0 -0.024061 0.144287 -2.060620 17 1 0 -0.195118 -0.248356 -3.071994 18 1 0 0.973247 -0.216703 -1.773814 19 8 0 -3.920111 -0.221395 -1.546930 20 8 0 -3.920328 2.066646 -1.545965 21 6 0 -4.718647 0.922504 -1.278886 22 1 0 -5.607126 0.922723 -1.935087 23 1 0 -5.017563 0.921983 -0.226968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382774 0.000000 3 C 2.401916 2.732782 0.000000 4 C 1.411433 2.401913 1.382767 0.000000 5 H 1.087076 2.145446 3.377776 2.167290 0.000000 6 H 2.167297 3.377782 2.145433 1.087077 2.490679 7 C 2.831452 2.301005 3.012510 3.157480 3.427698 8 H 3.464750 2.518191 3.701215 3.975494 4.079451 9 C 3.157472 3.012503 2.301021 2.831436 3.898019 10 H 3.975403 3.701181 2.518020 3.464582 4.831856 11 H 3.385366 3.814559 1.088927 2.134912 4.268860 12 H 2.134903 1.088927 3.814567 3.385360 2.458068 13 C 2.922569 2.559460 1.514631 2.518504 4.009116 14 H 3.844543 3.324315 2.155758 3.387186 4.922881 15 H 3.499906 3.280818 2.129103 3.005210 4.542215 16 C 2.518461 1.514629 2.559467 2.922527 3.491858 17 H 3.387240 2.155779 3.324511 3.844660 4.289362 18 H 3.004950 2.129072 3.280606 3.499586 3.866651 19 O 3.067543 2.931868 3.853439 3.555194 3.222714 20 O 3.555174 3.853406 2.931968 3.067575 4.010550 21 C 3.695034 3.936102 3.936134 3.695045 3.831407 22 H 4.757144 4.848330 4.848357 4.757152 4.889145 23 H 3.742734 4.301658 4.301735 3.742775 3.609688 6 7 8 9 10 6 H 0.000000 7 C 3.898051 0.000000 8 H 4.831955 1.081407 0.000000 9 C 3.427685 1.383401 2.212267 0.000000 10 H 4.079265 2.212319 2.692498 1.081402 0.000000 11 H 2.458069 3.751185 4.484857 2.702898 2.635399 12 H 4.268865 2.702952 2.635684 3.751231 4.484914 13 C 3.491897 3.201958 3.450842 2.845664 2.777411 14 H 4.289317 3.333338 3.432740 2.805275 2.339740 15 H 3.866904 4.280384 4.500267 3.894578 3.756734 16 C 4.009074 2.845787 2.777678 3.202111 3.450971 17 H 4.923019 2.805705 2.340272 3.333844 3.433294 18 H 4.541857 3.894711 3.757143 4.280471 4.500358 19 O 4.010624 1.392876 2.109974 2.259526 3.257734 20 O 3.222759 2.259498 3.257651 1.392884 2.109985 21 C 3.831449 2.244480 3.161756 2.244464 3.161774 22 H 4.889179 2.862862 3.562724 2.862847 3.562785 23 H 3.609787 3.089409 4.046479 3.089418 4.046500 11 12 13 14 15 11 H 0.000000 12 H 4.890670 0.000000 13 C 2.218837 3.541356 0.000000 14 H 2.505061 4.211396 1.098322 0.000000 15 H 2.585952 4.223458 1.098724 1.746800 0.000000 16 C 3.541369 2.218838 1.557662 2.203806 2.181349 17 H 4.211608 2.505036 2.203802 2.343540 2.897144 18 H 4.223263 2.585998 2.181345 2.897342 2.279751 19 O 4.539886 3.069243 4.374940 4.643365 5.404867 20 O 3.069312 4.539876 3.946711 4.024882 4.898620 21 C 4.312148 4.312163 4.822335 5.004419 5.825832 22 H 5.127848 5.127879 5.638347 5.652296 6.680168 23 H 4.651337 4.651264 5.376026 5.719789 6.291298 16 17 18 19 20 16 C 0.000000 17 H 1.098320 0.000000 18 H 1.098724 1.746811 0.000000 19 O 3.946747 4.025186 4.898618 0.000000 20 O 4.375070 4.643833 5.404875 2.288042 0.000000 21 C 4.822434 5.004844 5.825839 1.420568 1.420460 22 H 5.638469 5.652770 6.680240 2.075016 2.074913 23 H 5.376073 5.720126 6.291196 2.062527 2.062506 21 22 23 21 C 0.000000 22 H 1.104534 0.000000 23 H 1.093564 1.807002 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 0.813702 -0.705758 1.466720 2 6 0 1.102850 -1.366391 0.286880 3 6 0 1.102874 1.366391 0.286985 4 6 0 0.813710 0.705675 1.466766 5 1 0 0.370422 -1.245401 2.299801 6 1 0 0.370457 1.245278 2.299888 7 6 0 -0.755798 -0.691650 -0.889887 8 1 0 -0.450679 -1.346103 -1.694892 9 6 0 -0.755815 0.691751 -0.889805 10 1 0 -0.450603 1.346395 -1.694614 11 1 0 0.963993 2.445332 0.238410 12 1 0 0.964023 -2.445337 0.238275 13 6 0 2.082664 0.778857 -0.707461 14 1 0 1.882533 1.171730 -1.713398 15 1 0 3.087726 1.140001 -0.449351 16 6 0 2.082794 -0.778805 -0.707381 17 1 0 1.883020 -1.171810 -1.713334 18 1 0 3.087837 -1.139750 -0.448922 19 8 0 -1.797089 -1.144058 -0.082952 20 8 0 -1.797162 1.143984 -0.082831 21 6 0 -2.587619 -0.000010 0.207271 22 1 0 -3.494403 0.000020 -0.423395 23 1 0 -2.856496 -0.000124 1.267265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534760 0.9990563 0.9274273 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 649.1478834491 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000455 0.000001 0.000103 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586527 A.U. after 8 cycles NFock= 8 Conv=0.90D-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 -0.000002686 0.000000032 -0.000002098 2 6 0.000002592 -0.000000759 0.000003089 3 6 -0.000002850 0.000000189 -0.000005367 4 6 0.000002788 -0.000000154 0.000002541 5 1 0.000001058 -0.000000341 0.000000140 6 1 0.000001638 -0.000000467 0.000000106 7 6 0.000002622 -0.000007569 -0.000000468 8 1 0.000002530 -0.000001267 0.000002542 9 6 -0.000009888 0.000001661 0.000011424 10 1 -0.000005674 -0.000002556 -0.000003001 11 1 0.000002349 0.000000297 0.000001544 12 1 -0.000000951 0.000000046 -0.000001951 13 6 0.000001286 0.000000918 -0.000000458 14 1 -0.000000268 -0.000000033 -0.000001234 15 1 -0.000000541 0.000000069 -0.000001159 16 6 -0.000001691 0.000001359 -0.000001031 17 1 -0.000001843 0.000000208 -0.000000710 18 1 -0.000000001 -0.000000291 -0.000002395 19 8 -0.000016866 0.000021827 -0.000004007 20 8 0.000017971 0.000026104 -0.000003404 21 6 0.000005715 -0.000037578 -0.000000008 22 1 0.000000203 -0.000004828 0.000003762 23 1 0.000002507 0.000003135 0.000002145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037578 RMS 0.000007393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023716 RMS 0.000003124 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03873 0.00057 0.00154 0.00328 0.00513 Eigenvalues --- 0.01346 0.01446 0.01501 0.01606 0.02313 Eigenvalues --- 0.02441 0.02549 0.02810 0.03207 0.03535 Eigenvalues --- 0.03637 0.04079 0.04363 0.04657 0.05158 Eigenvalues --- 0.05195 0.05471 0.06855 0.07204 0.07485 Eigenvalues --- 0.07506 0.07960 0.08525 0.09141 0.09549 Eigenvalues --- 0.09766 0.10298 0.10662 0.11014 0.11806 Eigenvalues --- 0.11868 0.12665 0.14571 0.18611 0.18947 Eigenvalues --- 0.23265 0.25503 0.25856 0.25895 0.28659 Eigenvalues --- 0.29263 0.29886 0.30411 0.31511 0.31911 Eigenvalues --- 0.31922 0.32786 0.33996 0.35267 0.35273 Eigenvalues --- 0.35974 0.36065 0.37474 0.38793 0.39123 Eigenvalues --- 0.41565 0.41610 0.43836 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56865 0.55803 0.17361 -0.17329 -0.15360 D67 R13 D3 D33 D56 1 0.15275 -0.12292 -0.11780 0.11568 0.11350 RFO step: Lambda0=4.961295264D-11 Lambda=-2.76264567D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032966 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 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 2.61307 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34827 0.00000 0.00000 -0.00026 -0.00026 4.34801 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R8 4.34830 0.00000 0.00000 0.00039 0.00039 4.34869 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 -0.00001 -0.00001 2.61424 R14 2.63215 0.00000 0.00000 -0.00002 -0.00002 2.63213 R15 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R16 2.63217 -0.00001 0.00000 -0.00011 -0.00011 2.63205 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68448 -0.00002 0.00000 -0.00017 -0.00017 2.68431 R23 2.68428 0.00002 0.00000 0.00022 0.00022 2.68450 R24 2.08727 0.00000 0.00000 -0.00002 -0.00002 2.08725 R25 2.06654 0.00000 0.00000 0.00002 0.00002 2.06655 A1 2.06893 0.00000 0.00000 -0.00002 -0.00002 2.06891 A2 2.09669 0.00000 0.00000 0.00001 0.00001 2.09670 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A4 1.69850 0.00000 0.00000 0.00007 0.00007 1.69857 A5 2.07694 0.00000 0.00000 0.00002 0.00002 2.07695 A6 2.10604 0.00000 0.00000 -0.00002 -0.00002 2.10602 A7 1.73629 0.00000 0.00000 -0.00008 -0.00008 1.73622 A8 1.64400 0.00000 0.00000 0.00004 0.00004 1.64403 A9 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A10 1.69848 0.00000 0.00000 -0.00003 -0.00003 1.69844 A11 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A12 2.10610 0.00000 0.00000 0.00001 0.00001 2.10611 A13 1.73622 0.00000 0.00000 0.00008 0.00008 1.73630 A14 1.64388 0.00000 0.00000 -0.00006 -0.00006 1.64382 A15 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A16 2.06894 0.00000 0.00000 0.00002 0.00002 2.06896 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09667 0.00000 0.00000 -0.00001 -0.00001 2.09667 A19 1.54612 0.00000 0.00000 0.00001 0.00001 1.54613 A20 1.86839 0.00000 0.00000 0.00008 0.00008 1.86847 A21 1.78477 0.00000 0.00000 0.00008 0.00008 1.78485 A22 2.22086 0.00000 0.00000 0.00000 0.00000 2.22085 A23 2.03266 0.00000 0.00000 -0.00007 -0.00007 2.03260 A24 1.90155 0.00000 0.00000 -0.00002 -0.00002 1.90153 A25 1.86838 0.00000 0.00000 -0.00009 -0.00009 1.86829 A26 1.54594 0.00000 0.00000 0.00002 0.00002 1.54595 A27 1.78484 0.00000 0.00000 0.00004 0.00004 1.78488 A28 2.22096 0.00000 0.00000 -0.00006 -0.00006 2.22090 A29 1.90151 0.00000 0.00000 0.00011 0.00011 1.90162 A30 2.03268 0.00000 0.00000 -0.00003 -0.00003 2.03264 A31 1.92272 0.00000 0.00000 0.00001 0.00001 1.92273 A32 1.88599 0.00000 0.00000 0.00001 0.00001 1.88600 A33 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A34 1.83824 0.00000 0.00000 -0.00001 -0.00001 1.83823 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A38 1.92276 0.00000 0.00000 -0.00001 -0.00001 1.92275 A39 1.88595 0.00000 0.00000 -0.00001 -0.00001 1.88594 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83826 0.00000 0.00000 0.00000 0.00000 1.83826 A43 1.84710 0.00000 0.00000 0.00020 0.00020 1.84730 A44 1.84718 -0.00001 0.00000 0.00005 0.00005 1.84722 A45 1.87256 0.00000 0.00000 0.00008 0.00008 1.87264 A46 1.91796 -0.00001 0.00000 0.00001 0.00001 1.91796 A47 1.91216 0.00000 0.00000 0.00008 0.00008 1.91223 A48 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91226 0.00000 0.00000 -0.00012 -0.00012 1.91214 A50 1.93008 0.00000 0.00000 -0.00005 -0.00005 1.93003 D1 -1.15234 0.00000 0.00000 -0.00005 -0.00005 -1.15239 D2 -2.98727 0.00000 0.00000 -0.00001 -0.00001 -2.98728 D3 0.58104 0.00000 0.00000 0.00003 0.00003 0.58107 D4 1.73967 0.00000 0.00000 -0.00006 -0.00006 1.73962 D5 -0.09526 0.00000 0.00000 -0.00001 -0.00001 -0.09528 D6 -2.81014 0.00000 0.00000 0.00003 0.00003 -2.81011 D7 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 2.89298 0.00000 0.00000 0.00003 0.00003 2.89301 D9 -2.89296 0.00000 0.00000 0.00000 0.00000 -2.89296 D10 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D11 -3.03990 0.00000 0.00000 0.00001 0.00001 -3.03990 D12 0.99648 0.00000 0.00000 -0.00001 -0.00001 0.99647 D13 -1.00145 0.00000 0.00000 -0.00005 -0.00005 -1.00150 D14 -0.92576 0.00000 0.00000 0.00002 0.00002 -0.92574 D15 3.11062 0.00000 0.00000 0.00001 0.00001 3.11063 D16 1.11269 0.00000 0.00000 -0.00003 -0.00003 1.11266 D17 1.11973 0.00000 0.00000 0.00001 0.00001 1.11974 D18 -1.12707 0.00000 0.00000 -0.00001 -0.00001 -1.12708 D19 -3.12500 0.00000 0.00000 -0.00005 -0.00005 -3.12505 D20 -0.55068 0.00000 0.00000 -0.00009 -0.00009 -0.55077 D21 -2.72564 0.00000 0.00000 -0.00009 -0.00009 -2.72573 D22 1.55786 0.00000 0.00000 -0.00008 -0.00008 1.55778 D23 1.21326 0.00000 0.00000 0.00001 0.00001 1.21327 D24 -0.96170 0.00000 0.00000 0.00001 0.00001 -0.96169 D25 -2.96139 0.00000 0.00000 0.00002 0.00002 -2.96137 D26 3.00524 0.00000 0.00000 -0.00005 -0.00005 3.00519 D27 0.83028 0.00000 0.00000 -0.00006 -0.00006 0.83023 D28 -1.16940 0.00000 0.00000 -0.00005 -0.00005 -1.16945 D29 1.15235 0.00000 0.00000 -0.00007 -0.00007 1.15228 D30 -1.73969 0.00000 0.00000 -0.00010 -0.00010 -1.73980 D31 2.98719 0.00000 0.00000 0.00001 0.00001 2.98720 D32 0.09515 0.00000 0.00000 -0.00003 -0.00003 0.09512 D33 -0.58089 0.00000 0.00000 0.00002 0.00002 -0.58087 D34 2.81025 0.00000 0.00000 -0.00001 -0.00001 2.81024 D35 -0.99654 0.00000 0.00000 0.00000 0.00000 -0.99654 D36 3.03979 0.00000 0.00000 0.00008 0.00008 3.03987 D37 1.00137 0.00000 0.00000 0.00011 0.00011 1.00147 D38 -3.11069 0.00000 0.00000 0.00000 0.00000 -3.11069 D39 0.92565 0.00000 0.00000 0.00008 0.00008 0.92573 D40 -1.11278 0.00000 0.00000 0.00011 0.00011 -1.11267 D41 1.12705 0.00000 0.00000 -0.00001 -0.00001 1.12704 D42 -1.11980 0.00000 0.00000 0.00007 0.00007 -1.11973 D43 3.12496 0.00000 0.00000 0.00010 0.00010 3.12506 D44 2.72522 0.00000 0.00000 -0.00008 -0.00008 2.72514 D45 -1.55830 0.00000 0.00000 -0.00008 -0.00008 -1.55839 D46 0.55027 0.00000 0.00000 -0.00008 -0.00008 0.55020 D47 0.96136 0.00000 0.00000 -0.00001 -0.00001 0.96136 D48 2.96103 0.00000 0.00000 -0.00001 -0.00001 2.96102 D49 -1.21358 0.00000 0.00000 0.00000 0.00000 -1.21358 D50 -0.83048 0.00000 0.00000 -0.00007 -0.00007 -0.83055 D51 1.16919 0.00000 0.00000 -0.00007 -0.00007 1.16912 D52 -3.00542 0.00000 0.00000 -0.00007 -0.00007 -3.00549 D53 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D54 1.77277 0.00000 0.00000 -0.00005 -0.00005 1.77271 D55 -1.91790 0.00000 0.00000 -0.00003 -0.00003 -1.91792 D56 -1.77290 0.00000 0.00000 -0.00006 -0.00006 -1.77296 D57 -0.00017 0.00000 0.00000 -0.00014 -0.00014 -0.00031 D58 2.59235 0.00000 0.00000 -0.00011 -0.00011 2.59225 D59 1.91790 0.00000 0.00000 0.00014 0.00014 1.91805 D60 -2.59255 0.00000 0.00000 0.00007 0.00007 -2.59249 D61 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00007 D62 2.16106 0.00000 0.00000 -0.00063 -0.00063 2.16042 D63 -2.47128 0.00000 0.00000 -0.00059 -0.00059 -2.47188 D64 0.18760 0.00000 0.00000 -0.00075 -0.00075 0.18684 D65 -2.16104 0.00000 0.00000 0.00068 0.00068 -2.16036 D66 -0.18757 0.00000 0.00000 0.00064 0.00064 -0.18693 D67 2.47147 0.00000 0.00000 0.00065 0.00065 2.47212 D68 0.00025 0.00000 0.00000 0.00010 0.00010 0.00035 D69 2.16759 0.00000 0.00000 0.00010 0.00010 2.16769 D70 -2.09703 0.00000 0.00000 0.00010 0.00010 -2.09694 D71 -2.16705 0.00000 0.00000 0.00010 0.00010 -2.16695 D72 0.00029 0.00000 0.00000 0.00010 0.00010 0.00039 D73 2.01885 0.00000 0.00000 0.00010 0.00010 2.01895 D74 2.09760 0.00000 0.00000 0.00011 0.00011 2.09770 D75 -2.01825 0.00000 0.00000 0.00010 0.00010 -2.01815 D76 0.00031 0.00000 0.00000 0.00010 0.00010 0.00041 D77 -0.30212 0.00000 0.00000 0.00115 0.00115 -0.30097 D78 1.78254 0.00000 0.00000 0.00121 0.00121 1.78375 D79 -2.37673 0.00000 0.00000 0.00120 0.00120 -2.37553 D80 0.30211 0.00000 0.00000 -0.00111 -0.00111 0.30100 D81 -1.78255 0.00000 0.00000 -0.00117 -0.00117 -1.78373 D82 2.37666 0.00000 0.00000 -0.00104 -0.00104 2.37562 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002260 0.001800 NO RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-1.378772D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354753 0.216476 0.076464 2 6 0 -1.032038 -0.443676 -1.094914 3 6 0 -1.032002 2.289110 -1.093710 4 6 0 -1.354737 1.627912 0.077061 5 1 0 -1.821642 -0.323494 0.896333 6 1 0 -1.821568 2.167192 0.897419 7 6 0 -2.856228 0.231355 -2.324002 8 1 0 -2.528199 -0.422789 -3.120200 9 6 0 -2.856440 1.614752 -2.323469 10 1 0 -2.528381 2.269648 -3.119027 11 1 0 -1.169436 3.368073 -1.145773 12 1 0 -1.169407 -1.522602 -1.147922 13 6 0 -0.024242 1.701971 -2.060034 14 1 0 -0.195625 2.095208 -3.071126 15 1 0 0.973046 2.063039 -1.773253 16 6 0 -0.024072 0.144310 -2.060519 17 1 0 -0.194977 -0.248328 -3.071920 18 1 0 0.973177 -0.216714 -1.773550 19 8 0 -3.920189 -0.221422 -1.547438 20 8 0 -3.920424 2.066708 -1.546532 21 6 0 -4.718445 0.922392 -1.278683 22 1 0 -5.607569 0.922552 -1.933994 23 1 0 -5.016367 0.921989 -0.226475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382777 0.000000 3 C 2.401934 2.732786 0.000000 4 C 1.411436 2.401903 1.382767 0.000000 5 H 1.087077 2.145456 3.377795 2.167301 0.000000 6 H 2.167297 3.377777 2.145431 1.087079 2.490687 7 C 2.831411 2.300867 3.012603 3.157523 3.427650 8 H 3.464722 2.518077 3.701305 3.975533 4.079414 9 C 3.157517 3.012459 2.301226 2.831577 3.898041 10 H 3.975434 3.701107 2.518221 3.464714 4.831871 11 H 3.385376 3.814564 1.088927 2.134905 4.268869 12 H 2.134916 1.088927 3.814573 3.385361 2.458098 13 C 2.922599 2.559475 1.514627 2.518507 4.009148 14 H 3.844546 3.324294 2.155759 3.387180 4.922883 15 H 3.499985 3.280872 2.129108 3.005257 4.542302 16 C 2.518456 1.514634 2.559455 2.922498 3.491858 17 H 3.387248 2.155779 3.324533 3.844659 4.289373 18 H 3.004907 2.129071 3.280560 3.499512 3.866612 19 O 3.067617 2.931823 3.853604 3.555359 3.222783 20 O 3.555297 3.853408 2.932148 3.067792 4.010678 21 C 3.694477 3.935671 3.935987 3.694636 3.830717 22 H 4.756777 4.848311 4.848647 4.756938 4.888418 23 H 3.741248 4.300477 4.300731 3.741390 3.608074 6 7 8 9 10 6 H 0.000000 7 C 3.898146 0.000000 8 H 4.832037 1.081405 0.000000 9 C 3.427866 1.383397 2.212260 0.000000 10 H 4.079450 2.212281 2.692437 1.081399 0.000000 11 H 2.458053 3.751332 4.485001 2.703162 2.635716 12 H 4.268877 2.702757 2.635486 3.751130 4.484777 13 C 3.491896 3.201959 3.450849 2.845760 2.777487 14 H 4.289314 3.333310 3.432727 2.805311 2.339760 15 H 3.866936 4.280389 4.500258 3.894696 3.756831 16 C 4.009045 2.845718 2.777621 3.202132 3.450951 17 H 4.923026 2.805661 2.340233 3.333861 3.433249 18 H 4.541770 3.894625 3.757068 4.280495 4.500357 19 O 4.010861 1.392865 2.109921 2.259495 3.257675 20 O 3.223071 2.259534 3.257655 1.392823 2.109907 21 C 3.831037 2.244566 3.161941 2.244549 3.162015 22 H 4.888746 2.863519 3.563643 2.863485 3.563758 23 H 3.608381 3.089142 4.046363 3.089108 4.046371 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218838 3.541360 0.000000 14 H 2.505090 4.211356 1.098323 0.000000 15 H 2.585937 4.223502 1.098724 1.746797 0.000000 16 C 3.541366 2.218834 1.557661 2.203805 2.181350 17 H 4.211648 2.505007 2.203800 2.343537 2.897108 18 H 4.223221 2.586005 2.181346 2.897375 2.279753 19 O 4.540094 3.069118 4.374997 4.643358 5.404951 20 O 3.069543 4.539838 3.946765 4.024839 4.898720 21 C 4.312132 4.311701 4.822219 5.004423 5.825696 22 H 5.128245 5.127765 5.638877 5.653082 6.680647 23 H 4.650518 4.650182 5.375094 5.719095 6.290277 16 17 18 19 20 16 C 0.000000 17 H 1.098320 0.000000 18 H 1.098724 1.746811 0.000000 19 O 3.946738 4.025167 4.898589 0.000000 20 O 4.375083 4.643830 5.404894 2.288130 0.000000 21 C 4.822221 5.004802 5.825548 1.420476 1.420577 22 H 5.638893 5.653494 6.680561 2.074935 2.075013 23 H 5.375083 5.719441 6.290050 2.062508 2.062529 21 22 23 21 C 0.000000 22 H 1.104525 0.000000 23 H 1.093573 1.806970 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 0.813509 -0.705724 1.466756 2 6 0 1.102654 -1.366390 0.286930 3 6 0 1.102984 1.366396 0.287005 4 6 0 0.813676 0.705712 1.466770 5 1 0 0.370120 -1.245308 2.299817 6 1 0 0.370461 1.245378 2.299873 7 6 0 -0.755752 -0.691669 -0.889960 8 1 0 -0.450604 -1.346173 -1.694911 9 6 0 -0.755817 0.691728 -0.889991 10 1 0 -0.450498 1.346264 -1.694844 11 1 0 0.964224 2.445353 0.238435 12 1 0 0.963728 -2.445323 0.238304 13 6 0 2.082745 0.778754 -0.707399 14 1 0 1.882660 1.171595 -1.713358 15 1 0 3.087833 1.139834 -0.449298 16 6 0 2.082754 -0.778907 -0.707246 17 1 0 1.883062 -1.171942 -1.713204 18 1 0 3.087740 -1.139920 -0.448659 19 8 0 -1.797197 -1.144014 -0.083208 20 8 0 -1.797189 1.144116 -0.083240 21 6 0 -2.587362 -0.000005 0.207710 22 1 0 -3.494798 -0.000019 -0.422000 23 1 0 -2.855183 0.000055 1.267980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533879 0.9990751 0.9274525 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 649.1472806936 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000006 0.000020 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586537 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 -0.000000278 0.000000774 -0.000001320 2 6 0.000002404 -0.000000673 0.000000802 3 6 0.000000061 -0.000000967 -0.000000480 4 6 0.000001386 0.000000690 -0.000000225 5 1 0.000001826 -0.000000005 0.000000070 6 1 0.000001003 0.000000040 -0.000000211 7 6 -0.000003852 0.000004487 -0.000002475 8 1 0.000000295 0.000000642 0.000000494 9 6 0.000009412 0.000002097 -0.000005062 10 1 -0.000001999 0.000001011 -0.000000045 11 1 0.000000168 -0.000000023 -0.000000854 12 1 -0.000000175 0.000000081 0.000000316 13 6 -0.000000725 -0.000000231 -0.000001443 14 1 -0.000000246 0.000000167 -0.000000873 15 1 -0.000000251 -0.000000404 -0.000000709 16 6 0.000000082 -0.000000465 -0.000001215 17 1 -0.000001583 0.000000320 -0.000001055 18 1 -0.000000193 -0.000000126 -0.000002257 19 8 0.000010297 -0.000017854 0.000003178 20 8 -0.000013400 -0.000020142 0.000004584 21 6 -0.000003545 0.000028680 0.000006032 22 1 0.000001175 0.000004306 0.000000593 23 1 -0.000001861 -0.000002407 0.000002154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028680 RMS 0.000005576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018947 RMS 0.000002375 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03865 0.00034 0.00155 0.00328 0.00510 Eigenvalues --- 0.01346 0.01444 0.01501 0.01606 0.02313 Eigenvalues --- 0.02443 0.02544 0.02802 0.03205 0.03522 Eigenvalues --- 0.03636 0.04079 0.04363 0.04659 0.05152 Eigenvalues --- 0.05196 0.05471 0.06792 0.07200 0.07481 Eigenvalues --- 0.07506 0.07963 0.08524 0.09136 0.09547 Eigenvalues --- 0.09846 0.10338 0.10664 0.11032 0.11806 Eigenvalues --- 0.11868 0.12669 0.14571 0.18614 0.18939 Eigenvalues --- 0.23305 0.25501 0.25880 0.25896 0.28659 Eigenvalues --- 0.29277 0.29886 0.30411 0.31511 0.31907 Eigenvalues --- 0.31923 0.32798 0.34004 0.35268 0.35273 Eigenvalues --- 0.35974 0.36065 0.37536 0.38793 0.39138 Eigenvalues --- 0.41565 0.41622 0.43836 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56772 0.55954 -0.17313 0.17298 -0.15433 D67 R13 D3 D33 D56 1 0.15398 -0.12270 -0.11769 0.11564 0.11329 RFO step: Lambda0=1.854124146D-11 Lambda=-1.11303274D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015330 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34801 0.00000 0.00000 0.00033 0.00033 4.34834 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 4.34869 0.00000 0.00000 -0.00037 -0.00037 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63213 R15 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R16 2.63205 0.00001 0.00000 0.00006 0.00006 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68431 0.00002 0.00000 0.00009 0.00009 2.68440 R23 2.68450 -0.00002 0.00000 -0.00011 -0.00011 2.68439 R24 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R25 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 A1 2.06891 0.00000 0.00000 0.00003 0.00003 2.06893 A2 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09668 A3 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69857 0.00000 0.00000 -0.00007 -0.00007 1.69850 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10602 0.00000 0.00000 0.00004 0.00004 2.10606 A7 1.73622 0.00000 0.00000 0.00004 0.00004 1.73626 A8 1.64403 0.00000 0.00000 -0.00009 -0.00009 1.64394 A9 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A10 1.69844 0.00000 0.00000 0.00005 0.00005 1.69850 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10611 0.00000 0.00000 -0.00004 -0.00004 2.10608 A13 1.73630 0.00000 0.00000 -0.00004 -0.00004 1.73626 A14 1.64382 0.00000 0.00000 0.00010 0.00010 1.64392 A15 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A16 2.06896 0.00000 0.00000 -0.00003 -0.00003 2.06894 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A19 1.54613 0.00000 0.00000 -0.00008 -0.00008 1.54605 A20 1.86847 0.00000 0.00000 -0.00009 -0.00009 1.86838 A21 1.78485 0.00000 0.00000 -0.00001 -0.00001 1.78484 A22 2.22085 0.00000 0.00000 0.00003 0.00003 2.22089 A23 2.03260 0.00000 0.00000 0.00004 0.00004 2.03264 A24 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A25 1.86829 0.00000 0.00000 0.00009 0.00009 1.86838 A26 1.54595 0.00000 0.00000 0.00008 0.00008 1.54603 A27 1.78488 0.00000 0.00000 -0.00003 -0.00003 1.78485 A28 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A29 1.90162 0.00000 0.00000 -0.00006 -0.00006 1.90156 A30 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A31 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A32 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A34 1.83823 0.00000 0.00000 0.00001 0.00001 1.83824 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96918 A38 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A39 1.88594 0.00000 0.00000 0.00002 0.00002 1.88596 A40 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A43 1.84730 0.00000 0.00000 -0.00009 -0.00009 1.84721 A44 1.84722 0.00001 0.00000 0.00000 0.00000 1.84722 A45 1.87264 0.00000 0.00000 -0.00003 -0.00003 1.87261 A46 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A47 1.91223 0.00000 0.00000 -0.00004 -0.00004 1.91220 A48 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A49 1.91214 0.00000 0.00000 0.00006 0.00006 1.91220 A50 1.93003 0.00000 0.00000 0.00002 0.00002 1.93004 D1 -1.15239 0.00000 0.00000 0.00005 0.00005 -1.15234 D2 -2.98728 0.00000 0.00000 0.00004 0.00004 -2.98724 D3 0.58107 0.00000 0.00000 -0.00010 -0.00010 0.58097 D4 1.73962 0.00000 0.00000 0.00009 0.00009 1.73970 D5 -0.09528 0.00000 0.00000 0.00008 0.00008 -0.09520 D6 -2.81011 0.00000 0.00000 -0.00006 -0.00006 -2.81017 D7 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D8 2.89301 0.00000 0.00000 -0.00001 -0.00001 2.89300 D9 -2.89296 0.00000 0.00000 -0.00001 -0.00001 -2.89297 D10 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D11 -3.03990 0.00000 0.00000 0.00000 0.00000 -3.03990 D12 0.99647 0.00000 0.00000 0.00002 0.00002 0.99648 D13 -1.00150 0.00000 0.00000 0.00002 0.00002 -1.00148 D14 -0.92574 0.00000 0.00000 -0.00001 -0.00001 -0.92575 D15 3.11063 0.00000 0.00000 0.00000 0.00000 3.11063 D16 1.11266 0.00000 0.00000 0.00001 0.00001 1.11267 D17 1.11974 0.00000 0.00000 -0.00001 -0.00001 1.11973 D18 -1.12708 0.00000 0.00000 0.00000 0.00000 -1.12708 D19 -3.12505 0.00000 0.00000 0.00001 0.00001 -3.12504 D20 -0.55077 0.00000 0.00000 0.00024 0.00024 -0.55053 D21 -2.72573 0.00000 0.00000 0.00025 0.00025 -2.72548 D22 1.55778 0.00000 0.00000 0.00025 0.00025 1.55803 D23 1.21327 0.00000 0.00000 0.00011 0.00011 1.21338 D24 -0.96169 0.00000 0.00000 0.00012 0.00012 -0.96157 D25 -2.96137 0.00000 0.00000 0.00012 0.00012 -2.96124 D26 3.00519 0.00000 0.00000 0.00011 0.00011 3.00530 D27 0.83023 0.00000 0.00000 0.00012 0.00012 0.83035 D28 -1.16945 0.00000 0.00000 0.00012 0.00012 -1.16933 D29 1.15228 0.00000 0.00000 0.00005 0.00005 1.15234 D30 -1.73980 0.00000 0.00000 0.00010 0.00010 -1.73970 D31 2.98720 0.00000 0.00000 0.00003 0.00003 2.98723 D32 0.09512 0.00000 0.00000 0.00008 0.00008 0.09519 D33 -0.58087 0.00000 0.00000 -0.00009 -0.00009 -0.58096 D34 2.81024 0.00000 0.00000 -0.00005 -0.00005 2.81019 D35 -0.99654 0.00000 0.00000 0.00001 0.00001 -0.99653 D36 3.03987 0.00000 0.00000 -0.00003 -0.00003 3.03985 D37 1.00147 0.00000 0.00000 -0.00004 -0.00004 1.00143 D38 -3.11069 0.00000 0.00000 0.00001 0.00001 -3.11068 D39 0.92573 0.00000 0.00000 -0.00003 -0.00003 0.92570 D40 -1.11267 0.00000 0.00000 -0.00004 -0.00004 -1.11271 D41 1.12704 0.00000 0.00000 0.00000 0.00000 1.12704 D42 -1.11973 0.00000 0.00000 -0.00004 -0.00004 -1.11977 D43 3.12506 0.00000 0.00000 -0.00005 -0.00005 3.12501 D44 2.72514 0.00000 0.00000 0.00025 0.00025 2.72538 D45 -1.55839 0.00000 0.00000 0.00025 0.00025 -1.55813 D46 0.55020 0.00000 0.00000 0.00024 0.00024 0.55043 D47 0.96136 0.00000 0.00000 0.00013 0.00013 0.96148 D48 2.96102 0.00000 0.00000 0.00013 0.00013 2.96115 D49 -1.21358 0.00000 0.00000 0.00012 0.00012 -1.21347 D50 -0.83055 0.00000 0.00000 0.00013 0.00013 -0.83042 D51 1.16912 0.00000 0.00000 0.00013 0.00013 1.16925 D52 -3.00549 0.00000 0.00000 0.00011 0.00011 -3.00537 D53 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D54 1.77271 0.00000 0.00000 0.00014 0.00014 1.77286 D55 -1.91792 0.00000 0.00000 -0.00001 -0.00001 -1.91794 D56 -1.77296 0.00000 0.00000 0.00014 0.00014 -1.77282 D57 -0.00031 0.00000 0.00000 0.00032 0.00032 0.00001 D58 2.59225 0.00000 0.00000 0.00016 0.00016 2.59240 D59 1.91805 0.00000 0.00000 -0.00007 -0.00007 1.91798 D60 -2.59249 0.00000 0.00000 0.00011 0.00011 -2.59238 D61 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00001 D62 2.16042 0.00000 0.00000 0.00019 0.00019 2.16062 D63 -2.47188 0.00000 0.00000 0.00010 0.00010 -2.47177 D64 0.18684 0.00000 0.00000 0.00029 0.00029 0.18713 D65 -2.16036 0.00000 0.00000 -0.00029 -0.00029 -2.16065 D66 -0.18693 0.00000 0.00000 -0.00022 -0.00022 -0.18715 D67 2.47212 0.00000 0.00000 -0.00036 -0.00036 2.47176 D68 0.00035 0.00000 0.00000 -0.00028 -0.00028 0.00006 D69 2.16769 0.00000 0.00000 -0.00030 -0.00030 2.16739 D70 -2.09694 0.00000 0.00000 -0.00031 -0.00031 -2.09725 D71 -2.16695 0.00000 0.00000 -0.00030 -0.00030 -2.16725 D72 0.00039 0.00000 0.00000 -0.00031 -0.00031 0.00007 D73 2.01895 0.00000 0.00000 -0.00032 -0.00032 2.01862 D74 2.09770 0.00000 0.00000 -0.00031 -0.00031 2.09739 D75 -2.01815 0.00000 0.00000 -0.00033 -0.00033 -2.01848 D76 0.00041 0.00000 0.00000 -0.00034 -0.00034 0.00008 D77 -0.30097 0.00000 0.00000 -0.00042 -0.00042 -0.30139 D78 1.78375 0.00000 0.00000 -0.00045 -0.00045 1.78330 D79 -2.37553 0.00000 0.00000 -0.00046 -0.00046 -2.37599 D80 0.30100 0.00000 0.00000 0.00040 0.00040 0.30140 D81 -1.78373 0.00000 0.00000 0.00044 0.00044 -1.78329 D82 2.37562 0.00000 0.00000 0.00038 0.00038 2.37600 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000864 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-5.555930D-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(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3009 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3012 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3928 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4206 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5396 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1318 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7623 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3208 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0007 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6661 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4779 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1962 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.948 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3135 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0006 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6714 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4827 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1841 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.949 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5428 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7618 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1301 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.587 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0554 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2642 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2455 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4593 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9496 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0453 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5767 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.266 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2483 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9548 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4618 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1642 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0598 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8249 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3229 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.963 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1842 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8259 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1655 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0565 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9627 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.184 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3244 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8425 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8381 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2941 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8913 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.563 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8906 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5576 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5823 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.027 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1587 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2928 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6726 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.459 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0076 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7572 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7546 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0034 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1732 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0934 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3817 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0407 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2258 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7507 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1564 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5771 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0522 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5568 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1729 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2541 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5153 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.1008 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6738 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1846 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5684 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -67.0045 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.021 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.683 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1538 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4498 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2812 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0147 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0977 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1719 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3801 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2292 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0404 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7514 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5747 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1557 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0525 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1387 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2889 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.524 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0817 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.654 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5331 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.587 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9854 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.2018 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0034 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5689 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8888 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5831 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0176 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5248 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8959 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5386 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0038 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.7832 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6282 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7054 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.7796 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7103 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.642 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.02 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1993 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1457 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1571 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0222 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6772 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1894 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6313 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0237 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2443 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.2013 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1078 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.246 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.2 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 136.113 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354753 0.216476 0.076464 2 6 0 -1.032038 -0.443676 -1.094914 3 6 0 -1.032002 2.289110 -1.093710 4 6 0 -1.354737 1.627912 0.077061 5 1 0 -1.821642 -0.323494 0.896333 6 1 0 -1.821568 2.167192 0.897419 7 6 0 -2.856228 0.231355 -2.324002 8 1 0 -2.528199 -0.422789 -3.120200 9 6 0 -2.856440 1.614752 -2.323469 10 1 0 -2.528381 2.269648 -3.119027 11 1 0 -1.169436 3.368073 -1.145773 12 1 0 -1.169407 -1.522602 -1.147922 13 6 0 -0.024242 1.701971 -2.060034 14 1 0 -0.195625 2.095208 -3.071126 15 1 0 0.973046 2.063039 -1.773253 16 6 0 -0.024072 0.144310 -2.060519 17 1 0 -0.194977 -0.248328 -3.071920 18 1 0 0.973177 -0.216714 -1.773550 19 8 0 -3.920189 -0.221422 -1.547438 20 8 0 -3.920424 2.066708 -1.546532 21 6 0 -4.718445 0.922392 -1.278683 22 1 0 -5.607569 0.922552 -1.933994 23 1 0 -5.016367 0.921989 -0.226475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382777 0.000000 3 C 2.401934 2.732786 0.000000 4 C 1.411436 2.401903 1.382767 0.000000 5 H 1.087077 2.145456 3.377795 2.167301 0.000000 6 H 2.167297 3.377777 2.145431 1.087079 2.490687 7 C 2.831411 2.300867 3.012603 3.157523 3.427650 8 H 3.464722 2.518077 3.701305 3.975533 4.079414 9 C 3.157517 3.012459 2.301226 2.831577 3.898041 10 H 3.975434 3.701107 2.518221 3.464714 4.831871 11 H 3.385376 3.814564 1.088927 2.134905 4.268869 12 H 2.134916 1.088927 3.814573 3.385361 2.458098 13 C 2.922599 2.559475 1.514627 2.518507 4.009148 14 H 3.844546 3.324294 2.155759 3.387180 4.922883 15 H 3.499985 3.280872 2.129108 3.005257 4.542302 16 C 2.518456 1.514634 2.559455 2.922498 3.491858 17 H 3.387248 2.155779 3.324533 3.844659 4.289373 18 H 3.004907 2.129071 3.280560 3.499512 3.866612 19 O 3.067617 2.931823 3.853604 3.555359 3.222783 20 O 3.555297 3.853408 2.932148 3.067792 4.010678 21 C 3.694477 3.935671 3.935987 3.694636 3.830717 22 H 4.756777 4.848311 4.848647 4.756938 4.888418 23 H 3.741248 4.300477 4.300731 3.741390 3.608074 6 7 8 9 10 6 H 0.000000 7 C 3.898146 0.000000 8 H 4.832037 1.081405 0.000000 9 C 3.427866 1.383397 2.212260 0.000000 10 H 4.079450 2.212281 2.692437 1.081399 0.000000 11 H 2.458053 3.751332 4.485001 2.703162 2.635716 12 H 4.268877 2.702757 2.635486 3.751130 4.484777 13 C 3.491896 3.201959 3.450849 2.845760 2.777487 14 H 4.289314 3.333310 3.432727 2.805311 2.339760 15 H 3.866936 4.280389 4.500258 3.894696 3.756831 16 C 4.009045 2.845718 2.777621 3.202132 3.450951 17 H 4.923026 2.805661 2.340233 3.333861 3.433249 18 H 4.541770 3.894625 3.757068 4.280495 4.500357 19 O 4.010861 1.392865 2.109921 2.259495 3.257675 20 O 3.223071 2.259534 3.257655 1.392823 2.109907 21 C 3.831037 2.244566 3.161941 2.244549 3.162015 22 H 4.888746 2.863519 3.563643 2.863485 3.563758 23 H 3.608381 3.089142 4.046363 3.089108 4.046371 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218838 3.541360 0.000000 14 H 2.505090 4.211356 1.098323 0.000000 15 H 2.585937 4.223502 1.098724 1.746797 0.000000 16 C 3.541366 2.218834 1.557661 2.203805 2.181350 17 H 4.211648 2.505007 2.203800 2.343537 2.897108 18 H 4.223221 2.586005 2.181346 2.897375 2.279753 19 O 4.540094 3.069118 4.374997 4.643358 5.404951 20 O 3.069543 4.539838 3.946765 4.024839 4.898720 21 C 4.312132 4.311701 4.822219 5.004423 5.825696 22 H 5.128245 5.127765 5.638877 5.653082 6.680647 23 H 4.650518 4.650182 5.375094 5.719095 6.290277 16 17 18 19 20 16 C 0.000000 17 H 1.098320 0.000000 18 H 1.098724 1.746811 0.000000 19 O 3.946738 4.025167 4.898589 0.000000 20 O 4.375083 4.643830 5.404894 2.288130 0.000000 21 C 4.822221 5.004802 5.825548 1.420476 1.420577 22 H 5.638893 5.653494 6.680561 2.074935 2.075013 23 H 5.375083 5.719441 6.290050 2.062508 2.062529 21 22 23 21 C 0.000000 22 H 1.104525 0.000000 23 H 1.093573 1.806970 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 0.813509 -0.705724 1.466756 2 6 0 1.102654 -1.366390 0.286930 3 6 0 1.102984 1.366396 0.287005 4 6 0 0.813676 0.705712 1.466770 5 1 0 0.370120 -1.245308 2.299817 6 1 0 0.370461 1.245378 2.299873 7 6 0 -0.755752 -0.691669 -0.889960 8 1 0 -0.450604 -1.346173 -1.694911 9 6 0 -0.755817 0.691728 -0.889991 10 1 0 -0.450498 1.346264 -1.694844 11 1 0 0.964224 2.445353 0.238435 12 1 0 0.963728 -2.445323 0.238304 13 6 0 2.082745 0.778754 -0.707399 14 1 0 1.882660 1.171595 -1.713358 15 1 0 3.087833 1.139834 -0.449298 16 6 0 2.082754 -0.778907 -0.707246 17 1 0 1.883062 -1.171942 -1.713204 18 1 0 3.087740 -1.139920 -0.448659 19 8 0 -1.797197 -1.144014 -0.083208 20 8 0 -1.797189 1.144116 -0.083240 21 6 0 -2.587362 -0.000005 0.207710 22 1 0 -3.494798 -0.000019 -0.422000 23 1 0 -2.855183 0.000055 1.267980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533879 0.9990751 0.9274525 ********************************************************************** 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 -- -19.16816 -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 -1.10212 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 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 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14565 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84911 0.85909 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98561 1.01137 Alpha virt. eigenvalues -- 1.05343 1.07608 1.12047 1.12965 1.14032 Alpha virt. eigenvalues -- 1.14808 1.19962 1.20298 1.25151 1.28997 Alpha virt. eigenvalues -- 1.31435 1.32931 1.39993 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53315 1.56380 1.58416 Alpha virt. eigenvalues -- 1.62901 1.64400 1.67991 1.73241 1.74685 Alpha virt. eigenvalues -- 1.75981 1.79213 1.85800 1.87092 1.89379 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01313 2.01546 2.02325 2.05922 2.07781 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18129 2.18378 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27816 2.27961 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46408 Alpha virt. eigenvalues -- 2.48234 2.51089 2.55045 2.59079 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76764 2.80345 2.88867 2.89672 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01193 4.12430 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28834 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863806 0.567537 -0.040453 0.513836 0.366955 -0.050074 2 C 0.567537 4.996779 -0.023076 -0.040452 -0.049077 0.005863 3 C -0.040453 -0.023076 4.996710 0.567586 0.005862 -0.049077 4 C 0.513836 -0.040452 0.567586 4.863705 -0.050070 0.366953 5 H 0.366955 -0.049077 0.005862 -0.050070 0.612036 -0.007056 6 H -0.050074 0.005863 -0.049077 0.366953 -0.007056 0.612045 7 C -0.014290 0.108699 -0.005097 -0.027131 0.000046 0.000247 8 H -0.000241 -0.025390 0.001566 0.001155 -0.000105 0.000012 9 C -0.027146 -0.005102 0.108665 -0.014262 0.000247 0.000047 10 H 0.001156 0.001566 -0.025377 -0.000243 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038390 -0.000146 -0.007912 12 H -0.038391 0.361727 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030120 -0.035087 0.371251 -0.024797 -0.000116 0.005622 14 H 0.000899 0.001627 -0.037713 0.003488 0.000016 -0.000185 15 H 0.001826 0.002208 -0.034289 -0.005803 -0.000002 -0.000064 16 C -0.024795 0.371225 -0.035096 -0.030115 0.005622 -0.000116 17 H 0.003491 -0.037705 0.001631 0.000899 -0.000185 0.000016 18 H -0.005809 -0.034290 0.002203 0.001829 -0.000064 -0.000002 19 O 0.001626 -0.020452 -0.000063 0.002492 0.000455 -0.000013 20 O 0.002497 -0.000064 -0.020439 0.001624 -0.000013 0.000454 21 C 0.002094 0.001062 0.001061 0.002092 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000224 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014290 -0.000241 -0.027146 0.001156 0.007059 -0.038391 2 C 0.108699 -0.025390 -0.005102 0.001566 0.000197 0.361727 3 C -0.005097 0.001566 0.108665 -0.025377 0.361728 0.000197 4 C -0.027131 0.001155 -0.014262 -0.000243 -0.038390 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007912 -0.000146 7 C 4.925819 0.363413 0.511396 -0.045552 0.000944 -0.008929 8 H 0.363413 0.566947 -0.045545 -0.000242 -0.000045 0.000006 9 C 0.511396 -0.045545 4.925755 0.363415 -0.008922 0.000945 10 H -0.045552 -0.000242 0.363415 0.566934 0.000008 -0.000045 11 H 0.000944 -0.000045 -0.008922 0.000008 0.610158 -0.000003 12 H -0.008929 0.000006 0.000945 -0.000045 -0.000003 0.610158 13 C -0.008675 0.000177 -0.016318 -0.002068 -0.053193 0.005215 14 H 0.000464 -0.000511 -0.005293 0.007915 -0.001210 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000543 -0.000109 16 C -0.016343 -0.002064 -0.008679 0.000178 0.005215 -0.053190 17 H -0.005285 0.007908 0.000464 -0.000510 -0.000165 -0.001213 18 H 0.002107 -0.000275 0.000388 0.000014 -0.000109 -0.000541 19 O 0.232653 -0.034866 -0.040894 0.002095 -0.000014 0.000695 20 O -0.040894 0.002095 0.232664 -0.034866 0.000694 -0.000014 21 C -0.062518 0.005511 -0.062506 0.005512 -0.000074 -0.000074 22 H 0.005054 0.000721 0.005053 0.000720 0.000000 0.000000 23 H 0.005085 -0.000316 0.005084 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030120 0.000899 0.001826 -0.024795 0.003491 -0.005809 2 C -0.035087 0.001627 0.002208 0.371225 -0.037705 -0.034290 3 C 0.371251 -0.037713 -0.034289 -0.035096 0.001631 0.002203 4 C -0.024797 0.003488 -0.005803 -0.030115 0.000899 0.001829 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008675 0.000464 0.000388 -0.016343 -0.005285 0.002107 8 H 0.000177 -0.000511 0.000014 -0.002064 0.007908 -0.000275 9 C -0.016318 -0.005293 0.002106 -0.008679 0.000464 0.000388 10 H -0.002068 0.007915 -0.000275 0.000178 -0.000510 0.000014 11 H -0.053193 -0.001210 -0.000543 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053190 -0.001213 -0.000541 13 C 5.075074 0.356908 0.368639 0.329148 -0.028745 -0.035154 14 H 0.356908 0.625261 -0.043454 -0.028743 -0.011487 0.004712 15 H 0.368639 -0.043454 0.601483 -0.035155 0.004710 -0.010679 16 C 0.329148 -0.028743 -0.035155 5.075098 0.356913 0.368640 17 H -0.028745 -0.011487 0.004710 0.356913 0.625238 -0.043446 18 H -0.035154 0.004712 -0.010679 0.368640 -0.043446 0.601470 19 O 0.000172 -0.000004 -0.000001 0.000368 0.000142 -0.000024 20 O 0.000366 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001626 0.002497 0.002094 0.000173 -0.000027 2 C -0.020452 -0.000064 0.001062 -0.000104 0.000224 3 C -0.000063 -0.020439 0.001061 -0.000104 0.000223 4 C 0.002492 0.001624 0.002092 0.000173 -0.000027 5 H 0.000455 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000454 0.000109 0.000002 0.000088 7 C 0.232653 -0.040894 -0.062518 0.005054 0.005085 8 H -0.034866 0.002095 0.005511 0.000721 -0.000316 9 C -0.040894 0.232664 -0.062506 0.005053 0.005084 10 H 0.002095 -0.034866 0.005512 0.000720 -0.000316 11 H -0.000014 0.000694 -0.000074 0.000000 0.000003 12 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000366 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000368 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198846 -0.046005 0.265690 -0.050466 -0.034095 20 O -0.046005 8.198857 0.265646 -0.050455 -0.034089 21 C 0.265690 0.265646 4.653385 0.344930 0.370047 22 H -0.050466 -0.050455 0.344930 0.685927 -0.067659 23 H -0.034095 -0.034089 0.370047 -0.067659 0.603119 Mulliken charges: 1 1 C -0.101607 2 C -0.147913 3 C -0.147900 4 C -0.101600 5 H 0.123295 6 H 0.123293 7 C 0.078398 8 H 0.160073 9 C 0.078437 10 H 0.160073 11 H 0.124719 12 H 0.124726 13 C -0.278302 14 H 0.127342 15 H 0.149022 16 C -0.278286 17 H 0.127345 18 H 0.149030 19 O -0.478337 20 O -0.478343 21 C 0.207937 22 H 0.126028 23 H 0.152571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021687 2 C -0.023188 3 C -0.023181 4 C 0.021693 7 C 0.238471 9 C 0.238510 13 C -0.001937 16 C -0.001911 19 O -0.478337 20 O -0.478343 21 C 0.486536 Electronic spatial extent (au): = 1485.1462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0001 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5586 YY= -66.3033 ZZ= -62.1438 XY= 0.0005 XZ= -2.8252 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4433 YY= -2.3014 ZZ= 1.8581 XY= 0.0005 XZ= -2.8252 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7664 YYY= 0.0002 ZZZ= -0.9063 XYY= 4.0790 XXY= -0.0001 XXZ= 0.4507 XZZ= -11.0208 YZZ= 0.0006 YYZ= -2.8066 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8690 YYYY= -453.5220 ZZZZ= -374.8297 XXXY= 0.0003 XXXZ= -18.8530 YYYX= 0.0036 YYYZ= 0.0014 ZZZX= -10.3948 ZZZY= 0.0029 XXYY= -281.2160 XXZZ= -255.2249 YYZZ= -134.5021 XXYZ= -0.0003 YYXZ= -1.1875 ZZXY= 0.0005 N-N= 6.491472806936D+02 E-N=-2.463402231924D+03 KE= 4.958693089736D+02 1\1\GINC-CX1-102-17-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\16-Nov-2 017\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,-1.3547531565,0.2 16476359,0.0764643292\C,-1.0320383565,-0.443675528,-1.0949144288\C,-1. 0320015525,2.289109812,-1.0937102963\C,-1.3547367148,1.6279122326,0.07 70610049\H,-1.8216419019,-0.3234939369,0.8963328202\H,-1.8215677576,2. 1671923395,0.8974185399\C,-2.8562279372,0.231354789,-2.3240024464\H,-2 .5281986778,-0.4227886035,-3.1201997497\C,-2.856439783,1.6147515974,-2 .323468637\H,-2.5283808771,2.2696481029,-3.1190266553\H,-1.1694360361, 3.3680734649,-1.1457730332\H,-1.1694070635,-1.5226021376,-1.1479216117 \C,-0.0242415145,1.701971335,-2.0600344775\H,-0.195624524,2.0952079981 ,-3.0711256321\H,0.9730456432,2.0630393532,-1.7732528385\C,-0.02407162 11,0.1443101649,-2.0605193164\H,-0.1949772648,-0.2483284037,-3.0719203 707\H,0.9731767367,-0.216714007,-1.7735498878\O,-3.9201886827,-0.22142 15513,-1.5474377977\O,-3.9204235558,2.0667080017,-1.5465321365\C,-4.71 84446138,0.9223924623,-1.278683464\H,-5.6075693873,0.9225522675,-1.933 9940359\H,-5.0163673811,0.9219889181,-0.2264748788\\Version=ES64L-G09R evD.01\State=1-A\HF=-500.4905865\RMSD=7.570e-09\RMSF=5.576e-06\Dipole= 0.0623677,0.0001429,-0.4247652\Quadrupole=0.4500823,-1.7110231,1.26094 09,0.0014653,-2.1270291,-0.0011814\PG=C01 [X(C9H12O2)]\\@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 1 hours 38 minutes 15.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 12:18:12 2017. 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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3547531565,0.216476359,0.0764643292 C,0,-1.0320383565,-0.443675528,-1.0949144288 C,0,-1.0320015525,2.289109812,-1.0937102963 C,0,-1.3547367148,1.6279122326,0.0770610049 H,0,-1.8216419019,-0.3234939369,0.8963328202 H,0,-1.8215677576,2.1671923395,0.8974185399 C,0,-2.8562279372,0.231354789,-2.3240024464 H,0,-2.5281986778,-0.4227886035,-3.1201997497 C,0,-2.856439783,1.6147515974,-2.323468637 H,0,-2.5283808771,2.2696481029,-3.1190266553 H,0,-1.1694360361,3.3680734649,-1.1457730332 H,0,-1.1694070635,-1.5226021376,-1.1479216117 C,0,-0.0242415145,1.701971335,-2.0600344775 H,0,-0.195624524,2.0952079981,-3.0711256321 H,0,0.9730456432,2.0630393532,-1.7732528385 C,0,-0.0240716211,0.1443101649,-2.0605193164 H,0,-0.1949772648,-0.2483284037,-3.0719203707 H,0,0.9731767367,-0.216714007,-1.7735498878 O,0,-3.9201886827,-0.2214215513,-1.5474377977 O,0,-3.9204235558,2.0667080017,-1.5465321365 C,0,-4.7184446138,0.9223924623,-1.278683464 H,0,-5.6075693873,0.9225522675,-1.9339940359 H,0,-5.0163673811,0.9219889181,-0.2264748788 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(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3009 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3012 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3928 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4206 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5396 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1318 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7623 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3208 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0007 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6661 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4779 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1962 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.948 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3135 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0006 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.6714 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4827 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1841 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.949 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5428 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7618 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1301 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.587 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0554 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2642 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2455 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4593 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9496 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0453 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5767 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.266 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.2483 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9548 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 116.4618 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.1642 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.0598 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8249 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3229 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.963 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1842 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8259 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.1655 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.0565 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9627 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.184 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3244 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 105.8425 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 105.8381 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2941 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8913 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.563 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8906 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5576 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5823 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.027 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1587 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2928 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6726 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.459 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0076 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0008 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7572 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7546 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0034 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1732 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.0934 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3817 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0407 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2258 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7507 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1564 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5771 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0522 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5568 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1729 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2541 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5153 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.1008 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6738 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.1846 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.5684 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -67.0045 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.021 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.683 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1538 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4498 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2812 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0147 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.0977 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1719 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.3801 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2292 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0404 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.7514 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5747 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1557 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0525 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1387 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2889 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.524 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.0817 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.654 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5331 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.587 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.9854 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.2018 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0034 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5689 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.8888 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5831 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0176 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 148.5248 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.8959 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -148.5386 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0038 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 123.7832 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -141.6282 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 10.7054 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -123.7796 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -10.7103 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 141.642 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.02 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.1993 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.1457 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.1571 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0222 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.6772 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.1894 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.6313 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0237 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -17.2443 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 102.2013 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -136.1078 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 17.246 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -102.2 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 136.113 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354753 0.216476 0.076464 2 6 0 -1.032038 -0.443676 -1.094914 3 6 0 -1.032002 2.289110 -1.093710 4 6 0 -1.354737 1.627912 0.077061 5 1 0 -1.821642 -0.323494 0.896333 6 1 0 -1.821568 2.167192 0.897419 7 6 0 -2.856228 0.231355 -2.324002 8 1 0 -2.528199 -0.422789 -3.120200 9 6 0 -2.856440 1.614752 -2.323469 10 1 0 -2.528381 2.269648 -3.119027 11 1 0 -1.169436 3.368073 -1.145773 12 1 0 -1.169407 -1.522602 -1.147922 13 6 0 -0.024242 1.701971 -2.060034 14 1 0 -0.195625 2.095208 -3.071126 15 1 0 0.973046 2.063039 -1.773253 16 6 0 -0.024072 0.144310 -2.060519 17 1 0 -0.194977 -0.248328 -3.071920 18 1 0 0.973177 -0.216714 -1.773550 19 8 0 -3.920189 -0.221422 -1.547438 20 8 0 -3.920424 2.066708 -1.546532 21 6 0 -4.718445 0.922392 -1.278683 22 1 0 -5.607569 0.922552 -1.933994 23 1 0 -5.016367 0.921989 -0.226475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382777 0.000000 3 C 2.401934 2.732786 0.000000 4 C 1.411436 2.401903 1.382767 0.000000 5 H 1.087077 2.145456 3.377795 2.167301 0.000000 6 H 2.167297 3.377777 2.145431 1.087079 2.490687 7 C 2.831411 2.300867 3.012603 3.157523 3.427650 8 H 3.464722 2.518077 3.701305 3.975533 4.079414 9 C 3.157517 3.012459 2.301226 2.831577 3.898041 10 H 3.975434 3.701107 2.518221 3.464714 4.831871 11 H 3.385376 3.814564 1.088927 2.134905 4.268869 12 H 2.134916 1.088927 3.814573 3.385361 2.458098 13 C 2.922599 2.559475 1.514627 2.518507 4.009148 14 H 3.844546 3.324294 2.155759 3.387180 4.922883 15 H 3.499985 3.280872 2.129108 3.005257 4.542302 16 C 2.518456 1.514634 2.559455 2.922498 3.491858 17 H 3.387248 2.155779 3.324533 3.844659 4.289373 18 H 3.004907 2.129071 3.280560 3.499512 3.866612 19 O 3.067617 2.931823 3.853604 3.555359 3.222783 20 O 3.555297 3.853408 2.932148 3.067792 4.010678 21 C 3.694477 3.935671 3.935987 3.694636 3.830717 22 H 4.756777 4.848311 4.848647 4.756938 4.888418 23 H 3.741248 4.300477 4.300731 3.741390 3.608074 6 7 8 9 10 6 H 0.000000 7 C 3.898146 0.000000 8 H 4.832037 1.081405 0.000000 9 C 3.427866 1.383397 2.212260 0.000000 10 H 4.079450 2.212281 2.692437 1.081399 0.000000 11 H 2.458053 3.751332 4.485001 2.703162 2.635716 12 H 4.268877 2.702757 2.635486 3.751130 4.484777 13 C 3.491896 3.201959 3.450849 2.845760 2.777487 14 H 4.289314 3.333310 3.432727 2.805311 2.339760 15 H 3.866936 4.280389 4.500258 3.894696 3.756831 16 C 4.009045 2.845718 2.777621 3.202132 3.450951 17 H 4.923026 2.805661 2.340233 3.333861 3.433249 18 H 4.541770 3.894625 3.757068 4.280495 4.500357 19 O 4.010861 1.392865 2.109921 2.259495 3.257675 20 O 3.223071 2.259534 3.257655 1.392823 2.109907 21 C 3.831037 2.244566 3.161941 2.244549 3.162015 22 H 4.888746 2.863519 3.563643 2.863485 3.563758 23 H 3.608381 3.089142 4.046363 3.089108 4.046371 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218838 3.541360 0.000000 14 H 2.505090 4.211356 1.098323 0.000000 15 H 2.585937 4.223502 1.098724 1.746797 0.000000 16 C 3.541366 2.218834 1.557661 2.203805 2.181350 17 H 4.211648 2.505007 2.203800 2.343537 2.897108 18 H 4.223221 2.586005 2.181346 2.897375 2.279753 19 O 4.540094 3.069118 4.374997 4.643358 5.404951 20 O 3.069543 4.539838 3.946765 4.024839 4.898720 21 C 4.312132 4.311701 4.822219 5.004423 5.825696 22 H 5.128245 5.127765 5.638877 5.653082 6.680647 23 H 4.650518 4.650182 5.375094 5.719095 6.290277 16 17 18 19 20 16 C 0.000000 17 H 1.098320 0.000000 18 H 1.098724 1.746811 0.000000 19 O 3.946738 4.025167 4.898589 0.000000 20 O 4.375083 4.643830 5.404894 2.288130 0.000000 21 C 4.822221 5.004802 5.825548 1.420476 1.420577 22 H 5.638893 5.653494 6.680561 2.074935 2.075013 23 H 5.375083 5.719441 6.290050 2.062508 2.062529 21 22 23 21 C 0.000000 22 H 1.104525 0.000000 23 H 1.093573 1.806970 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 0.813509 -0.705724 1.466756 2 6 0 1.102654 -1.366390 0.286930 3 6 0 1.102984 1.366396 0.287005 4 6 0 0.813676 0.705712 1.466770 5 1 0 0.370120 -1.245308 2.299817 6 1 0 0.370461 1.245378 2.299873 7 6 0 -0.755752 -0.691669 -0.889960 8 1 0 -0.450604 -1.346173 -1.694911 9 6 0 -0.755817 0.691728 -0.889991 10 1 0 -0.450498 1.346264 -1.694844 11 1 0 0.964224 2.445353 0.238435 12 1 0 0.963728 -2.445323 0.238304 13 6 0 2.082745 0.778754 -0.707399 14 1 0 1.882660 1.171595 -1.713358 15 1 0 3.087833 1.139834 -0.449298 16 6 0 2.082754 -0.778907 -0.707246 17 1 0 1.883062 -1.171942 -1.713204 18 1 0 3.087740 -1.139920 -0.448659 19 8 0 -1.797197 -1.144014 -0.083208 20 8 0 -1.797189 1.144116 -0.083240 21 6 0 -2.587362 -0.000005 0.207710 22 1 0 -3.494798 -0.000019 -0.422000 23 1 0 -2.855183 0.000055 1.267980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533879 0.9990751 0.9274525 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 649.1472806936 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586537 A.U. after 1 cycles NFock= 1 Conv=0.39D-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 6.58D+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= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 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 -- -19.16816 -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 -1.10212 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 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 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14565 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84911 0.85909 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98561 1.01137 Alpha virt. eigenvalues -- 1.05343 1.07608 1.12047 1.12965 1.14032 Alpha virt. eigenvalues -- 1.14808 1.19962 1.20298 1.25151 1.28997 Alpha virt. eigenvalues -- 1.31435 1.32931 1.39993 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53315 1.56380 1.58416 Alpha virt. eigenvalues -- 1.62901 1.64400 1.67991 1.73241 1.74685 Alpha virt. eigenvalues -- 1.75981 1.79213 1.85800 1.87092 1.89379 Alpha virt. eigenvalues -- 1.89865 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01313 2.01546 2.02325 2.05922 2.07781 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18129 2.18378 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27816 2.27961 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46408 Alpha virt. eigenvalues -- 2.48234 2.51089 2.55045 2.59079 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76764 2.80345 2.88867 2.89672 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01193 4.12430 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28834 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863807 0.567537 -0.040453 0.513836 0.366955 -0.050074 2 C 0.567537 4.996777 -0.023076 -0.040452 -0.049077 0.005863 3 C -0.040453 -0.023076 4.996711 0.567586 0.005862 -0.049077 4 C 0.513836 -0.040452 0.567586 4.863705 -0.050070 0.366953 5 H 0.366955 -0.049077 0.005862 -0.050070 0.612036 -0.007056 6 H -0.050074 0.005863 -0.049077 0.366953 -0.007056 0.612045 7 C -0.014290 0.108699 -0.005097 -0.027131 0.000046 0.000247 8 H -0.000241 -0.025390 0.001566 0.001155 -0.000105 0.000012 9 C -0.027146 -0.005102 0.108665 -0.014262 0.000247 0.000047 10 H 0.001156 0.001566 -0.025377 -0.000243 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038390 -0.000146 -0.007912 12 H -0.038391 0.361727 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030120 -0.035087 0.371251 -0.024797 -0.000116 0.005622 14 H 0.000899 0.001627 -0.037713 0.003488 0.000016 -0.000185 15 H 0.001826 0.002208 -0.034289 -0.005803 -0.000002 -0.000064 16 C -0.024795 0.371225 -0.035095 -0.030115 0.005622 -0.000116 17 H 0.003491 -0.037705 0.001631 0.000899 -0.000185 0.000016 18 H -0.005809 -0.034290 0.002203 0.001829 -0.000064 -0.000002 19 O 0.001625 -0.020452 -0.000063 0.002492 0.000455 -0.000013 20 O 0.002497 -0.000064 -0.020439 0.001624 -0.000013 0.000454 21 C 0.002094 0.001062 0.001061 0.002092 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000224 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014290 -0.000241 -0.027146 0.001156 0.007059 -0.038391 2 C 0.108699 -0.025390 -0.005102 0.001566 0.000197 0.361727 3 C -0.005097 0.001566 0.108665 -0.025377 0.361728 0.000197 4 C -0.027131 0.001155 -0.014262 -0.000243 -0.038390 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007912 -0.000146 7 C 4.925819 0.363413 0.511396 -0.045552 0.000944 -0.008929 8 H 0.363413 0.566947 -0.045545 -0.000242 -0.000045 0.000006 9 C 0.511396 -0.045545 4.925755 0.363415 -0.008922 0.000945 10 H -0.045552 -0.000242 0.363415 0.566934 0.000008 -0.000045 11 H 0.000944 -0.000045 -0.008922 0.000008 0.610158 -0.000003 12 H -0.008929 0.000006 0.000945 -0.000045 -0.000003 0.610158 13 C -0.008675 0.000177 -0.016318 -0.002068 -0.053193 0.005215 14 H 0.000464 -0.000511 -0.005293 0.007915 -0.001210 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000543 -0.000109 16 C -0.016343 -0.002064 -0.008679 0.000178 0.005215 -0.053190 17 H -0.005285 0.007908 0.000464 -0.000510 -0.000165 -0.001213 18 H 0.002107 -0.000275 0.000388 0.000014 -0.000109 -0.000541 19 O 0.232653 -0.034866 -0.040894 0.002095 -0.000014 0.000695 20 O -0.040894 0.002095 0.232664 -0.034866 0.000694 -0.000014 21 C -0.062518 0.005511 -0.062506 0.005512 -0.000074 -0.000074 22 H 0.005054 0.000721 0.005053 0.000720 0.000000 0.000000 23 H 0.005085 -0.000316 0.005084 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030120 0.000899 0.001826 -0.024795 0.003491 -0.005809 2 C -0.035087 0.001627 0.002208 0.371225 -0.037705 -0.034290 3 C 0.371251 -0.037713 -0.034289 -0.035095 0.001631 0.002203 4 C -0.024797 0.003488 -0.005803 -0.030115 0.000899 0.001829 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008675 0.000464 0.000388 -0.016343 -0.005285 0.002107 8 H 0.000177 -0.000511 0.000014 -0.002064 0.007908 -0.000275 9 C -0.016318 -0.005293 0.002106 -0.008679 0.000464 0.000388 10 H -0.002068 0.007915 -0.000275 0.000178 -0.000510 0.000014 11 H -0.053193 -0.001210 -0.000543 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053190 -0.001213 -0.000541 13 C 5.075074 0.356908 0.368639 0.329148 -0.028745 -0.035154 14 H 0.356908 0.625261 -0.043454 -0.028743 -0.011487 0.004712 15 H 0.368639 -0.043454 0.601483 -0.035155 0.004710 -0.010679 16 C 0.329148 -0.028743 -0.035155 5.075097 0.356913 0.368640 17 H -0.028745 -0.011487 0.004710 0.356913 0.625238 -0.043447 18 H -0.035154 0.004712 -0.010679 0.368640 -0.043447 0.601470 19 O 0.000172 -0.000004 -0.000001 0.000368 0.000142 -0.000024 20 O 0.000366 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001625 0.002497 0.002094 0.000173 -0.000027 2 C -0.020452 -0.000064 0.001062 -0.000104 0.000224 3 C -0.000063 -0.020439 0.001061 -0.000104 0.000223 4 C 0.002492 0.001624 0.002092 0.000173 -0.000027 5 H 0.000455 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000454 0.000109 0.000002 0.000088 7 C 0.232653 -0.040894 -0.062518 0.005054 0.005085 8 H -0.034866 0.002095 0.005511 0.000721 -0.000316 9 C -0.040894 0.232664 -0.062506 0.005053 0.005084 10 H 0.002095 -0.034866 0.005512 0.000720 -0.000316 11 H -0.000014 0.000694 -0.000074 0.000000 0.000003 12 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000366 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000368 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198845 -0.046005 0.265690 -0.050466 -0.034095 20 O -0.046005 8.198857 0.265646 -0.050455 -0.034089 21 C 0.265690 0.265646 4.653385 0.344930 0.370047 22 H -0.050466 -0.050455 0.344930 0.685927 -0.067659 23 H -0.034095 -0.034089 0.370047 -0.067659 0.603119 Mulliken charges: 1 1 C -0.101608 2 C -0.147912 3 C -0.147900 4 C -0.101601 5 H 0.123295 6 H 0.123293 7 C 0.078399 8 H 0.160073 9 C 0.078437 10 H 0.160073 11 H 0.124719 12 H 0.124726 13 C -0.278302 14 H 0.127342 15 H 0.149022 16 C -0.278286 17 H 0.127345 18 H 0.149030 19 O -0.478337 20 O -0.478344 21 C 0.207937 22 H 0.126028 23 H 0.152571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021687 2 C -0.023187 3 C -0.023181 4 C 0.021692 7 C 0.238472 9 C 0.238510 13 C -0.001937 16 C -0.001911 19 O -0.478337 20 O -0.478344 21 C 0.486536 APT charges: 1 1 C -0.068152 2 C 0.096436 3 C 0.096309 4 C -0.067969 5 H 0.007986 6 H 0.007978 7 C 0.311530 8 H 0.010298 9 C 0.311617 10 H 0.010280 11 H -0.023353 12 H -0.023346 13 C 0.094296 14 H -0.045917 15 H -0.051920 16 C 0.094278 17 H -0.045913 18 H -0.051920 19 O -0.647146 20 O -0.647141 21 C 0.812926 22 H -0.128386 23 H -0.052770 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060166 2 C 0.073090 3 C 0.072957 4 C -0.059991 7 C 0.321828 9 C 0.321897 13 C -0.003542 16 C -0.003554 19 O -0.647146 20 O -0.647141 21 C 0.631770 Electronic spatial extent (au): = 1485.1463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0001 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5586 YY= -66.3033 ZZ= -62.1438 XY= 0.0005 XZ= -2.8252 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4433 YY= -2.3014 ZZ= 1.8581 XY= 0.0005 XZ= -2.8252 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7664 YYY= 0.0002 ZZZ= -0.9063 XYY= 4.0790 XXY= -0.0001 XXZ= 0.4507 XZZ= -11.0208 YZZ= 0.0006 YYZ= -2.8066 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8691 YYYY= -453.5221 ZZZZ= -374.8298 XXXY= 0.0003 XXXZ= -18.8530 YYYX= 0.0036 YYYZ= 0.0014 ZZZX= -10.3948 ZZZY= 0.0029 XXYY= -281.2160 XXZZ= -255.2249 YYZZ= -134.5022 XXYZ= -0.0003 YYXZ= -1.1875 ZZXY= 0.0006 N-N= 6.491472806936D+02 E-N=-2.463402227541D+03 KE= 4.958693079937D+02 Exact polarizability: 113.354 0.001 96.188 1.768 -0.001 95.221 Approx polarizability: 162.474 0.000 176.002 16.889 -0.007 166.127 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 --- -520.9277 -6.3669 -4.7678 -4.6379 -0.0007 -0.0002 Low frequencies --- 0.0003 65.8674 110.9565 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1856554 6.7616626 5.4672002 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 -- -520.9277 65.8571 110.9558 Red. masses -- 7.0578 3.4205 2.2862 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5119 0.3406 1.2910 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 2 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 5 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 6 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 7 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 12 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 13 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 14 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 15 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 16 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 17 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 18 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 19 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 23 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8523 162.6278 167.5446 Red. masses -- 4.4016 2.6031 4.6629 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0364 1.0798 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 2 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 3 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 5 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 6 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 7 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 8 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 9 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 10 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 11 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 12 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 13 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 14 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 15 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 16 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 17 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 18 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 19 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 20 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 7 8 9 A A A Frequencies -- 232.5627 264.5633 391.1333 Red. masses -- 4.1731 4.1079 3.2718 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0752 0.7800 3.5628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 2 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 4 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 5 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 6 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 7 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 8 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 9 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 10 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 11 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 12 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 13 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 14 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 15 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 16 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 17 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 18 1 0.02 0.21 0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 19 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 20 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 23 1 0.00 0.12 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5200 549.2878 582.5666 Red. masses -- 3.2833 5.4810 3.8355 Frc consts -- 0.5383 0.9743 0.7669 IR Inten -- 3.0234 0.0082 1.1356 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 2 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 4 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.03 5 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 6 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 0.28 0.00 0.09 7 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 8 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 9 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 10 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 11 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 12 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 13 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 14 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 15 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 16 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 17 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 18 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 19 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 20 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 597.3782 700.9930 744.6285 Red. masses -- 5.4916 1.1696 6.5814 Frc consts -- 1.1546 0.3386 2.1500 IR Inten -- 2.4062 19.8427 1.5298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 2 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 5 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 6 1 -0.04 0.22 0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 7 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 8 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 9 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 10 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 11 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 12 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 13 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 14 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 15 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 16 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 17 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 18 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 19 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 20 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 22 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 16 17 18 A A A Frequencies -- 781.1987 817.5848 818.3732 Red. masses -- 1.1467 1.6021 1.5541 Frc consts -- 0.4123 0.6310 0.6132 IR Inten -- 15.4405 0.9951 26.5835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 2 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 3 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 4 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 5 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 6 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 8 1 0.38 -0.18 0.33 0.00 -0.02 -0.04 0.40 -0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 10 1 0.38 0.18 0.34 0.00 -0.02 0.04 -0.40 -0.20 -0.48 11 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 12 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 13 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 14 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 15 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 16 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 17 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 18 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 19 8 0.00 0.01 0.00 0.03 0.03 -0.02 0.01 -0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.03 0.02 -0.01 -0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 837.5992 849.3879 866.8593 Red. masses -- 1.9909 1.6200 3.8482 Frc consts -- 0.8230 0.6886 1.7038 IR Inten -- 0.6363 1.7943 11.9651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 2 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 5 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 6 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 7 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 8 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 9 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 10 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 11 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 12 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 13 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 14 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 15 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 16 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 17 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 18 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8622 961.4532 961.7345 Red. masses -- 2.1421 1.2950 1.7612 Frc consts -- 1.0819 0.7053 0.9598 IR Inten -- 0.6565 0.1793 0.7977 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.06 0.02 0.01 0.12 0.04 -0.03 2 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.01 -0.10 0.00 3 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.02 -0.10 0.00 4 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 -0.13 0.04 0.03 5 1 -0.10 -0.23 -0.24 -0.32 0.10 -0.14 -0.52 0.12 -0.32 6 1 0.10 -0.23 0.24 -0.30 -0.09 -0.13 0.54 0.12 0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 8 1 -0.05 0.03 -0.06 0.08 -0.16 0.12 -0.04 0.01 0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 10 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.00 -0.01 11 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.05 -0.11 -0.12 12 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.04 -0.11 0.10 13 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 0.07 0.04 -0.01 14 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 15 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 16 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 -0.07 0.04 0.01 17 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 18 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.08 0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 972.1195 1008.1344 1016.8951 Red. masses -- 3.5435 1.7772 5.8215 Frc consts -- 1.9730 1.0642 3.5468 IR Inten -- 62.0182 6.3579 2.3053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 2 6 0.00 0.04 -0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 3 6 0.00 0.04 0.01 0.06 0.08 0.02 0.03 -0.02 0.02 4 6 0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 5 1 -0.01 -0.02 0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 6 1 0.01 -0.02 -0.02 0.33 0.04 0.01 0.08 -0.05 0.02 7 6 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 8 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 9 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 10 1 0.38 -0.25 -0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 12 1 0.07 0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 13 6 -0.03 -0.02 0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 15 1 -0.02 -0.03 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 16 6 0.03 -0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 18 1 0.02 -0.03 -0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 19 8 -0.06 0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 20 8 0.06 0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 22 1 0.00 -0.24 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 28 29 30 A A A Frequencies -- 1024.9471 1051.8559 1072.3542 Red. masses -- 2.8538 2.0157 1.8901 Frc consts -- 1.7664 1.3140 1.2806 IR Inten -- 4.6107 5.3943 82.5473 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 2 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 3 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 4 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 5 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 6 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 7 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 8 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 9 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 10 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 11 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 12 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 13 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 14 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 15 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 16 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 17 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 18 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 19 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 20 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 21 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 22 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.12 23 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1080.2493 1111.3733 1163.9541 Red. masses -- 3.0200 1.7462 1.5057 Frc consts -- 2.0764 1.2708 1.2018 IR Inten -- 1.4112 4.7895 9.4251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 3 6 -0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 4 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 5 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 6 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 7 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 8 1 -0.60 0.07 -0.08 -0.05 -0.08 0.02 -0.07 -0.13 0.07 9 6 0.13 0.00 -0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 10 1 0.60 0.07 0.07 -0.05 0.08 0.02 -0.07 0.13 0.07 11 1 -0.02 0.01 0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 12 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 14 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 15 1 0.01 0.03 -0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 17 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 18 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 19 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 0.04 20 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 0.02 0.04 21 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 -0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6643 1191.3254 1198.8879 Red. masses -- 1.1781 1.1627 1.9806 Frc consts -- 0.9791 0.9723 1.6773 IR Inten -- 64.9575 0.0075 236.0939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 2 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 5 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.12 6 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 0.03 0.21 -0.12 7 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 8 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 9 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 10 1 -0.03 0.06 0.07 0.03 0.00 0.01 -0.37 0.36 0.20 11 1 0.22 0.02 -0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 12 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 13 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 15 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 16 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 18 1 0.03 0.01 -0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 19 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 20 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 21 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 23 1 -0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 0.04 37 38 39 A A A Frequencies -- 1212.5434 1233.9257 1290.5951 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9328 0.9895 1.0718 IR Inten -- 0.3198 4.8067 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 6 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 7 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 8 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 9 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 10 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 11 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 12 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 13 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.01 -0.03 14 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 15 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 16 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 17 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 19 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0203 1324.0172 1370.2916 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5264 9.8636 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 5 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 6 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 7 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 9 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 11 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 12 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 13 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 14 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 15 1 -0.02 0.06 0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 16 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 17 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 18 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 19 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1395 1459.6634 1461.2706 Red. masses -- 1.5824 1.3464 2.8434 Frc consts -- 1.8408 1.6902 3.5773 IR Inten -- 2.7883 5.4434 58.7759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 2 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 3 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 5 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 6 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.11 0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 8 1 0.00 0.00 0.00 0.11 0.15 -0.05 -0.41 -0.16 0.17 9 6 0.00 0.00 0.00 0.04 -0.03 -0.04 0.07 -0.23 -0.01 10 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.18 11 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 12 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 13 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 15 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 16 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 18 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 19 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 20 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.01 0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.01 -0.03 46 47 48 A A A Frequencies -- 1483.5645 1518.1612 1539.0083 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7098 0.8048 9.8868 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 2 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 3 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 4 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 5 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 6 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 7 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 9 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 11 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 12 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 13 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 14 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 15 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 16 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 17 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 18 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1568.9805 1573.4913 1613.1424 Red. masses -- 2.7030 1.2327 3.8024 Frc consts -- 3.9204 1.7982 5.8298 IR Inten -- 18.6286 1.2249 1.7831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 -0.05 -0.02 -0.07 0.12 0.21 2 6 0.03 -0.08 -0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 3 6 0.03 0.08 -0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 4 6 -0.02 -0.19 0.09 0.00 0.05 -0.02 0.07 0.12 -0.22 5 1 0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 6 1 0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 7 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 8 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 9 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 10 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 13 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 14 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 15 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 16 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 17 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 18 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 -0.23 0.00 0.35 -0.38 0.00 0.57 0.00 0.00 0.00 23 1 -0.38 0.00 -0.12 -0.67 0.00 -0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7511 3016.4985 3032.3261 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5609 5.6902 5.7451 IR Inten -- 203.7032 36.2162 76.4934 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 14 1 0.00 0.00 -0.01 -0.09 0.13 -0.36 -0.10 0.16 -0.43 15 1 0.01 0.00 0.00 0.53 0.18 0.15 0.48 0.16 0.14 16 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 17 1 0.00 0.00 -0.01 0.09 0.13 0.36 -0.10 -0.15 -0.41 18 1 0.01 0.00 0.00 -0.53 0.18 -0.15 0.49 -0.17 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4150 3058.2811 3111.4163 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2502 IR Inten -- 3.7342 54.7767 40.9787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 14 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 15 1 0.37 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 16 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 17 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 18 1 -0.35 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3508 3163.3293 3182.7981 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9994 2.4075 29.6936 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 5 1 -0.13 -0.16 0.24 0.08 0.10 -0.16 -0.26 -0.31 0.49 6 1 0.13 -0.16 -0.24 0.08 -0.11 -0.16 0.26 -0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.62 -0.03 -0.09 0.67 -0.03 0.04 -0.31 0.02 12 1 0.09 0.62 0.03 -0.09 -0.66 -0.03 -0.04 -0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6303 3240.2446 3259.6264 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7380 6.9028 IR Inten -- 25.2858 0.3583 8.2271 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.20 0.44 0.51 9 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 10 1 0.00 0.00 0.00 0.21 0.43 -0.51 -0.20 -0.44 0.51 11 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.903121806.411871945.91228 X 0.99964 0.00000 -0.02685 Y 0.00000 1.00000 0.00001 Z 0.02685 -0.00001 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): 1.95339 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.2 (Joules/Mol) 121.38746 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.75 159.64 189.71 233.98 241.06 (Kelvin) 334.61 380.65 562.75 758.98 790.30 838.18 859.49 1008.57 1071.35 1123.97 1176.32 1177.45 1205.12 1222.08 1247.22 1332.11 1383.31 1383.72 1398.66 1450.48 1463.08 1474.67 1513.38 1542.88 1554.24 1599.02 1674.67 1708.78 1714.05 1724.93 1744.58 1775.34 1856.88 1877.63 1904.96 1971.54 2021.68 2100.13 2102.44 2134.52 2184.29 2214.29 2257.41 2263.90 2320.95 4268.49 4340.06 4362.84 4364.40 4400.18 4476.63 4547.03 4551.32 4579.33 4602.11 4661.98 4689.87 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158435 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= -500.332151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.637 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 25.106 Vibration 1 0.597 1.971 4.274 Vibration 2 0.607 1.940 3.252 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 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 0.133346D-72 -72.875019 -167.800933 Total V=0 0.126620D+17 16.102504 37.077386 Vib (Bot) 0.280396D-86 -86.552228 -199.293871 Vib (Bot) 1 0.313338D+01 0.496013 1.142113 Vib (Bot) 2 0.184551D+01 0.266116 0.612756 Vib (Bot) 3 0.154544D+01 0.189053 0.435310 Vib (Bot) 4 0.124211D+01 0.094159 0.216809 Vib (Bot) 5 0.120378D+01 0.080546 0.185464 Vib (Bot) 6 0.845951D+00 -0.072655 -0.167294 Vib (Bot) 7 0.732500D+00 -0.135192 -0.311292 Vib (Bot) 8 0.458630D+00 -0.338538 -0.779512 Vib (Bot) 9 0.303871D+00 -0.517310 -1.191151 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252123 Vib (Bot) 11 0.260898D+00 -0.583530 -1.343627 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.266253D+03 2.425295 5.584448 Vib (V=0) 1 0.367302D+01 0.565024 1.301015 Vib (V=0) 2 0.241204D+01 0.382385 0.880474 Vib (V=0) 3 0.212431D+01 0.327218 0.753448 Vib (V=0) 4 0.183897D+01 0.264574 0.609203 Vib (V=0) 5 0.180349D+01 0.256113 0.589722 Vib (V=0) 6 0.148267D+01 0.171043 0.393842 Vib (V=0) 7 0.138688D+01 0.142039 0.327057 Vib (V=0) 8 0.117848D+01 0.071324 0.164229 Vib (V=0) 9 0.108510D+01 0.035468 0.081669 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026931 0.062012 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 0.645104D+06 5.809630 13.377167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000246 0.000000688 -0.000001450 2 6 0.000002421 -0.000000642 0.000000831 3 6 0.000000079 -0.000000976 -0.000000521 4 6 0.000001408 0.000000689 -0.000000208 5 1 0.000001811 0.000000000 0.000000096 6 1 0.000000983 0.000000065 -0.000000178 7 6 -0.000003880 0.000004503 -0.000002466 8 1 0.000000277 0.000000683 0.000000534 9 6 0.000009464 0.000001987 -0.000005106 10 1 -0.000002011 0.000001021 -0.000000036 11 1 0.000000164 0.000000007 -0.000000847 12 1 -0.000000173 0.000000123 0.000000324 13 6 -0.000000732 -0.000000242 -0.000001450 14 1 -0.000000245 0.000000173 -0.000000866 15 1 -0.000000245 -0.000000395 -0.000000706 16 6 0.000000010 -0.000000516 -0.000001176 17 1 -0.000001568 0.000000336 -0.000001038 18 1 -0.000000195 -0.000000115 -0.000002263 19 8 0.000010345 -0.000017829 0.000003142 20 8 -0.000013408 -0.000020079 0.000004581 21 6 -0.000003556 0.000028586 0.000006024 22 1 0.000001163 0.000004326 0.000000596 23 1 -0.000001865 -0.000002391 0.000002182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028586 RMS 0.000005568 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018937 RMS 0.000002373 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 0.00207 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 0.10637 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19475 Eigenvalues --- 0.24539 0.25586 0.26777 0.27963 0.28374 Eigenvalues --- 0.31354 0.31973 0.32373 0.32978 0.33212 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37100 0.40587 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56952 0.56937 0.17308 -0.17307 -0.15254 D67 D3 D33 D20 D46 1 0.15251 -0.12042 0.12038 0.11464 -0.11462 Angle between quadratic step and forces= 79.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016952 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34801 0.00000 0.00000 0.00031 0.00031 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 4.34869 0.00000 0.00000 -0.00036 -0.00036 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R14 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R15 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R16 2.63205 0.00001 0.00000 0.00007 0.00007 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68431 0.00002 0.00000 0.00009 0.00009 2.68440 R23 2.68450 -0.00002 0.00000 -0.00010 -0.00010 2.68440 R24 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R25 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 A1 2.06891 0.00000 0.00000 0.00003 0.00003 2.06893 A2 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A3 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69857 0.00000 0.00000 -0.00008 -0.00008 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10602 0.00000 0.00000 0.00005 0.00005 2.10607 A7 1.73622 0.00000 0.00000 0.00004 0.00004 1.73626 A8 1.64403 0.00000 0.00000 -0.00010 -0.00010 1.64394 A9 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A10 1.69844 0.00000 0.00000 0.00005 0.00005 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10611 0.00000 0.00000 -0.00004 -0.00004 2.10607 A13 1.73630 0.00000 0.00000 -0.00004 -0.00004 1.73626 A14 1.64382 0.00000 0.00000 0.00011 0.00011 1.64394 A15 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A16 2.06896 0.00000 0.00000 -0.00003 -0.00003 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A19 1.54613 0.00000 0.00000 -0.00008 -0.00008 1.54605 A20 1.86847 0.00000 0.00000 -0.00009 -0.00009 1.86838 A21 1.78485 0.00000 0.00000 -0.00001 -0.00001 1.78483 A22 2.22085 0.00000 0.00000 0.00003 0.00003 2.22089 A23 2.03260 0.00000 0.00000 0.00004 0.00004 2.03264 A24 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A25 1.86829 0.00000 0.00000 0.00009 0.00009 1.86838 A26 1.54595 0.00000 0.00000 0.00010 0.00010 1.54605 A27 1.78488 0.00000 0.00000 -0.00005 -0.00005 1.78483 A28 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A29 1.90162 0.00000 0.00000 -0.00006 -0.00006 1.90156 A30 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A31 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A32 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A34 1.83823 0.00000 0.00000 0.00001 0.00001 1.83825 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A38 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A39 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A40 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A43 1.84730 0.00000 0.00000 -0.00009 -0.00009 1.84721 A44 1.84722 0.00001 0.00000 -0.00001 -0.00001 1.84721 A45 1.87264 0.00000 0.00000 -0.00003 -0.00003 1.87260 A46 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91795 A47 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A48 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A49 1.91214 0.00000 0.00000 0.00006 0.00006 1.91220 A50 1.93003 0.00000 0.00000 0.00002 0.00002 1.93005 D1 -1.15239 0.00000 0.00000 0.00004 0.00004 -1.15234 D2 -2.98728 0.00000 0.00000 0.00004 0.00004 -2.98724 D3 0.58107 0.00000 0.00000 -0.00011 -0.00011 0.58096 D4 1.73962 0.00000 0.00000 0.00008 0.00008 1.73970 D5 -0.09528 0.00000 0.00000 0.00008 0.00008 -0.09520 D6 -2.81011 0.00000 0.00000 -0.00007 -0.00007 -2.81018 D7 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.89301 0.00000 0.00000 -0.00002 -0.00002 2.89298 D9 -2.89296 0.00000 0.00000 -0.00002 -0.00002 -2.89298 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 -3.03990 0.00000 0.00000 0.00003 0.00003 -3.03987 D12 0.99647 0.00000 0.00000 0.00004 0.00004 0.99651 D13 -1.00150 0.00000 0.00000 0.00005 0.00005 -1.00145 D14 -0.92574 0.00000 0.00000 0.00001 0.00001 -0.92572 D15 3.11063 0.00000 0.00000 0.00003 0.00003 3.11066 D16 1.11266 0.00000 0.00000 0.00004 0.00004 1.11270 D17 1.11974 0.00000 0.00000 0.00001 0.00001 1.11975 D18 -1.12708 0.00000 0.00000 0.00002 0.00002 -1.12706 D19 -3.12505 0.00000 0.00000 0.00003 0.00003 -3.12502 D20 -0.55077 0.00000 0.00000 0.00029 0.00029 -0.55048 D21 -2.72573 0.00000 0.00000 0.00030 0.00030 -2.72543 D22 1.55778 0.00000 0.00000 0.00031 0.00031 1.55809 D23 1.21327 0.00000 0.00000 0.00015 0.00015 1.21342 D24 -0.96169 0.00000 0.00000 0.00016 0.00016 -0.96153 D25 -2.96137 0.00000 0.00000 0.00017 0.00017 -2.96120 D26 3.00519 0.00000 0.00000 0.00015 0.00015 3.00534 D27 0.83023 0.00000 0.00000 0.00016 0.00016 0.83039 D28 -1.16945 0.00000 0.00000 0.00017 0.00017 -1.16928 D29 1.15228 0.00000 0.00000 0.00006 0.00006 1.15234 D30 -1.73980 0.00000 0.00000 0.00010 0.00010 -1.73970 D31 2.98720 0.00000 0.00000 0.00004 0.00004 2.98724 D32 0.09512 0.00000 0.00000 0.00008 0.00008 0.09520 D33 -0.58087 0.00000 0.00000 -0.00009 -0.00009 -0.58096 D34 2.81024 0.00000 0.00000 -0.00005 -0.00005 2.81018 D35 -0.99654 0.00000 0.00000 0.00003 0.00003 -0.99651 D36 3.03987 0.00000 0.00000 -0.00001 -0.00001 3.03987 D37 1.00147 0.00000 0.00000 -0.00003 -0.00003 1.00145 D38 -3.11069 0.00000 0.00000 0.00003 0.00003 -3.11066 D39 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D40 -1.11267 0.00000 0.00000 -0.00003 -0.00003 -1.11270 D41 1.12704 0.00000 0.00000 0.00002 0.00002 1.12706 D42 -1.11973 0.00000 0.00000 -0.00002 -0.00002 -1.11975 D43 3.12506 0.00000 0.00000 -0.00004 -0.00004 3.12502 D44 2.72514 0.00000 0.00000 0.00029 0.00029 2.72542 D45 -1.55839 0.00000 0.00000 0.00030 0.00030 -1.55809 D46 0.55020 0.00000 0.00000 0.00028 0.00028 0.55047 D47 0.96136 0.00000 0.00000 0.00017 0.00017 0.96153 D48 2.96102 0.00000 0.00000 0.00018 0.00018 2.96120 D49 -1.21358 0.00000 0.00000 0.00016 0.00016 -1.21342 D50 -0.83055 0.00000 0.00000 0.00016 0.00016 -0.83039 D51 1.16912 0.00000 0.00000 0.00016 0.00016 1.16928 D52 -3.00549 0.00000 0.00000 0.00015 0.00015 -3.00534 D53 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D54 1.77271 0.00000 0.00000 0.00014 0.00014 1.77285 D55 -1.91792 0.00000 0.00000 -0.00002 -0.00002 -1.91794 D56 -1.77296 0.00000 0.00000 0.00011 0.00011 -1.77285 D57 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D58 2.59225 0.00000 0.00000 0.00015 0.00015 2.59240 D59 1.91805 0.00000 0.00000 -0.00010 -0.00010 1.91794 D60 -2.59249 0.00000 0.00000 0.00009 0.00009 -2.59239 D61 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D62 2.16042 0.00000 0.00000 0.00023 0.00023 2.16065 D63 -2.47188 0.00000 0.00000 0.00014 0.00014 -2.47174 D64 0.18684 0.00000 0.00000 0.00032 0.00032 0.18717 D65 -2.16036 0.00000 0.00000 -0.00029 -0.00029 -2.16065 D66 -0.18693 0.00000 0.00000 -0.00024 -0.00024 -0.18717 D67 2.47212 0.00000 0.00000 -0.00038 -0.00038 2.47174 D68 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D69 2.16769 0.00000 0.00000 -0.00037 -0.00037 2.16732 D70 -2.09694 0.00000 0.00000 -0.00038 -0.00038 -2.09732 D71 -2.16695 0.00000 0.00000 -0.00036 -0.00036 -2.16732 D72 0.00039 0.00000 0.00000 -0.00038 -0.00038 0.00000 D73 2.01895 0.00000 0.00000 -0.00040 -0.00040 2.01855 D74 2.09770 0.00000 0.00000 -0.00038 -0.00038 2.09732 D75 -2.01815 0.00000 0.00000 -0.00040 -0.00040 -2.01855 D76 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00000 D77 -0.30097 0.00000 0.00000 -0.00047 -0.00047 -0.30144 D78 1.78375 0.00000 0.00000 -0.00050 -0.00050 1.78325 D79 -2.37553 0.00000 0.00000 -0.00051 -0.00051 -2.37604 D80 0.30100 0.00000 0.00000 0.00044 0.00044 0.30144 D81 -1.78373 0.00000 0.00000 0.00048 0.00048 -1.78325 D82 2.37562 0.00000 0.00000 0.00042 0.00042 2.37604 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000903 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-5.677221D-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(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3009 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3012 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3928 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4206 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5396 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1318 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7623 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3208 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0007 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6661 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4779 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1962 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.948 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3135 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0006 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6714 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4827 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1841 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.949 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5428 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7618 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1301 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.587 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0554 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2642 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2455 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4593 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9496 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0453 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5767 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.266 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2483 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9548 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4618 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1642 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0598 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8249 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3229 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.963 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1842 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8259 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1655 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0565 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9627 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.184 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3244 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8425 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8381 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2941 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8913 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.563 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8906 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5576 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5823 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.027 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1587 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2928 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6726 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.459 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0076 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7572 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7546 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0034 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1732 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0934 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3817 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0407 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2258 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7507 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1564 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5771 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0522 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5568 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1729 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2541 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5153 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.1008 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6738 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1846 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5684 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -67.0045 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.021 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.683 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1538 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4498 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2812 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0147 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0977 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1719 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3801 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2292 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0404 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7514 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5747 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1557 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0525 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1387 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2889 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.524 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0817 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.654 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5331 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.587 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9854 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.2018 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0034 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5689 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8888 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5831 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0176 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5248 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8959 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5386 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0038 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.7832 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6282 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7054 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.7796 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7103 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.642 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.02 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1993 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1457 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1571 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0222 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6772 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1894 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6313 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0237 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2443 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.2013 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1078 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.246 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.2 -DE/DX = 0.0 ! ! 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TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 32 minutes 24.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 12:22:18 2017.