Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040255/Gau-91932.inp" -scrdir="/home/scan-user-1/run/10040255/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 91933. 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 7-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.435863.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 2.404 0.00006 0.32815 O 1.7492 1.16426 -0.24391 C 0.62247 0.69963 -0.95581 C 0.62259 -0.69973 -0.95584 H 3.44956 0.00009 -0.00433 H 2.23764 0.00006 1.41333 H 0.29518 1.41429 -1.68655 H 0.29523 -1.41445 -1.68649 C -0.99043 1.35666 0.29109 H -0.83596 2.43004 0.18912 C -0.99076 -1.35672 0.29087 H -0.83651 -2.43011 0.1887 C -0.60027 0.70381 1.45258 H -0.13843 1.2491 2.27038 C -0.60045 -0.70414 1.45246 H -0.13875 -1.24969 2.27017 C -2.08107 -0.77111 -0.5744 H -2.01834 -1.15662 -1.60881 H -3.05471 -1.13677 -0.18289 C -2.08102 0.77146 -0.57411 H -3.05451 1.13703 -0.18214 H -2.01859 1.15737 -1.60838 O 1.74929 -1.16424 -0.24384 Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C11 and C4 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4531 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0979 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.4531 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4115 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3994 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0732 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1419 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.1421 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.4114 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(9,20) 1.5101 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.3883 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.5101 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.086 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.4079 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.086 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1113 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.5426 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.0664 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 108.7143 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 106.4973 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 116.3555 calculate D2E/DX2 analytically ! ! A5 A(5,1,23) 108.0666 calculate D2E/DX2 analytically ! ! A6 A(6,1,23) 108.7131 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.1305 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 109.2159 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 111.5707 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 101.9182 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 131.7518 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 107.8679 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 87.8491 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 131.7546 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 107.8557 calculate D2E/DX2 analytically ! ! A16 A(3,4,23) 109.218 calculate D2E/DX2 analytically ! ! A17 A(8,4,11) 87.8363 calculate D2E/DX2 analytically ! ! A18 A(8,4,23) 111.576 calculate D2E/DX2 analytically ! ! A19 A(11,4,23) 101.9282 calculate D2E/DX2 analytically ! ! A20 A(3,9,10) 98.1055 calculate D2E/DX2 analytically ! ! A21 A(3,9,13) 97.5365 calculate D2E/DX2 analytically ! ! A22 A(3,9,20) 95.2451 calculate D2E/DX2 analytically ! ! A23 A(10,9,13) 120.1233 calculate D2E/DX2 analytically ! ! A24 A(10,9,20) 115.5103 calculate D2E/DX2 analytically ! ! A25 A(13,9,20) 120.0032 calculate D2E/DX2 analytically ! ! A26 A(4,11,12) 98.1057 calculate D2E/DX2 analytically ! ! A27 A(4,11,15) 97.5298 calculate D2E/DX2 analytically ! ! A28 A(4,11,17) 95.2425 calculate D2E/DX2 analytically ! ! A29 A(12,11,15) 120.1242 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 115.5096 calculate D2E/DX2 analytically ! ! A31 A(15,11,17) 120.0069 calculate D2E/DX2 analytically ! ! A32 A(9,13,14) 120.8895 calculate D2E/DX2 analytically ! ! A33 A(9,13,15) 118.0425 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 120.1472 calculate D2E/DX2 analytically ! ! A35 A(11,15,13) 118.0441 calculate D2E/DX2 analytically ! ! A36 A(11,15,16) 120.8886 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 120.1466 calculate D2E/DX2 analytically ! ! A38 A(11,17,18) 111.0923 calculate D2E/DX2 analytically ! ! A39 A(11,17,19) 107.6448 calculate D2E/DX2 analytically ! ! A40 A(11,17,20) 112.8093 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 105.3412 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 110.4164 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 109.2085 calculate D2E/DX2 analytically ! ! A44 A(9,20,17) 112.8088 calculate D2E/DX2 analytically ! ! A45 A(9,20,21) 107.6425 calculate D2E/DX2 analytically ! ! A46 A(9,20,22) 111.0943 calculate D2E/DX2 analytically ! ! A47 A(17,20,21) 109.2082 calculate D2E/DX2 analytically ! ! A48 A(17,20,22) 110.4169 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 105.3417 calculate D2E/DX2 analytically ! ! A50 A(1,23,4) 107.1301 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 124.6508 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) -108.2259 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) 8.7497 calculate D2E/DX2 analytically ! ! D4 D(2,1,23,4) -8.7457 calculate D2E/DX2 analytically ! ! D5 D(5,1,23,4) -124.6467 calculate D2E/DX2 analytically ! ! D6 D(6,1,23,4) 108.2307 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -5.5353 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) -159.1851 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) 108.3966 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) -146.4232 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,11) 110.0208 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,23) 0.0066 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,8) -0.0159 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,11) -103.5718 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,23) 146.4139 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,8) 103.5692 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,11) 0.0132 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,23) -110.001 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,10) 64.337 calculate D2E/DX2 analytically ! ! D20 D(2,3,9,13) -57.6811 calculate D2E/DX2 analytically ! ! D21 D(2,3,9,20) -178.9243 calculate D2E/DX2 analytically ! ! D22 D(4,3,9,10) 179.2643 calculate D2E/DX2 analytically ! ! D23 D(4,3,9,13) 57.2463 calculate D2E/DX2 analytically ! ! D24 D(4,3,9,20) -63.997 calculate D2E/DX2 analytically ! ! D25 D(7,3,9,10) -47.2607 calculate D2E/DX2 analytically ! ! D26 D(7,3,9,13) -169.2788 calculate D2E/DX2 analytically ! ! D27 D(7,3,9,20) 69.478 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,12) -179.2863 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,15) -57.2689 calculate D2E/DX2 analytically ! ! D30 D(3,4,11,17) 63.9763 calculate D2E/DX2 analytically ! ! D31 D(8,4,11,12) 47.2441 calculate D2E/DX2 analytically ! ! D32 D(8,4,11,15) 169.2614 calculate D2E/DX2 analytically ! ! D33 D(8,4,11,17) -69.4934 calculate D2E/DX2 analytically ! ! D34 D(23,4,11,12) -64.3567 calculate D2E/DX2 analytically ! ! D35 D(23,4,11,15) 57.6607 calculate D2E/DX2 analytically ! ! D36 D(23,4,11,17) 178.9058 calculate D2E/DX2 analytically ! ! D37 D(3,4,23,1) 5.5248 calculate D2E/DX2 analytically ! ! D38 D(8,4,23,1) 159.1916 calculate D2E/DX2 analytically ! ! D39 D(11,4,23,1) -108.399 calculate D2E/DX2 analytically ! ! D40 D(3,9,13,14) 103.931 calculate D2E/DX2 analytically ! ! D41 D(3,9,13,15) -65.1021 calculate D2E/DX2 analytically ! ! D42 D(10,9,13,14) -0.0262 calculate D2E/DX2 analytically ! ! D43 D(10,9,13,15) -169.0593 calculate D2E/DX2 analytically ! ! D44 D(20,9,13,14) -155.5317 calculate D2E/DX2 analytically ! ! D45 D(20,9,13,15) 35.4352 calculate D2E/DX2 analytically ! ! D46 D(3,9,20,17) 68.1075 calculate D2E/DX2 analytically ! ! D47 D(3,9,20,21) -171.3436 calculate D2E/DX2 analytically ! ! D48 D(3,9,20,22) -56.4928 calculate D2E/DX2 analytically ! ! D49 D(10,9,20,17) 169.6849 calculate D2E/DX2 analytically ! ! D50 D(10,9,20,21) -69.7661 calculate D2E/DX2 analytically ! ! D51 D(10,9,20,22) 45.0847 calculate D2E/DX2 analytically ! ! D52 D(13,9,20,17) -33.7278 calculate D2E/DX2 analytically ! ! D53 D(13,9,20,21) 86.8212 calculate D2E/DX2 analytically ! ! D54 D(13,9,20,22) -158.328 calculate D2E/DX2 analytically ! ! D55 D(4,11,15,13) 65.1035 calculate D2E/DX2 analytically ! ! D56 D(4,11,15,16) -103.9305 calculate D2E/DX2 analytically ! ! D57 D(12,11,15,13) 169.0569 calculate D2E/DX2 analytically ! ! D58 D(12,11,15,16) 0.0229 calculate D2E/DX2 analytically ! ! D59 D(17,11,15,13) -35.4275 calculate D2E/DX2 analytically ! ! D60 D(17,11,15,16) 155.5385 calculate D2E/DX2 analytically ! ! D61 D(4,11,17,18) 56.475 calculate D2E/DX2 analytically ! ! D62 D(4,11,17,19) 171.3254 calculate D2E/DX2 analytically ! ! D63 D(4,11,17,20) -68.1234 calculate D2E/DX2 analytically ! ! D64 D(12,11,17,18) -45.1012 calculate D2E/DX2 analytically ! ! D65 D(12,11,17,19) 69.7492 calculate D2E/DX2 analytically ! ! D66 D(12,11,17,20) -169.6996 calculate D2E/DX2 analytically ! ! D67 D(15,11,17,18) 158.3015 calculate D2E/DX2 analytically ! ! D68 D(15,11,17,19) -86.8481 calculate D2E/DX2 analytically ! ! D69 D(15,11,17,20) 33.7031 calculate D2E/DX2 analytically ! ! D70 D(9,13,15,11) 0.0002 calculate D2E/DX2 analytically ! ! D71 D(9,13,15,16) 169.1186 calculate D2E/DX2 analytically ! ! D72 D(14,13,15,11) -169.1173 calculate D2E/DX2 analytically ! ! D73 D(14,13,15,16) 0.0011 calculate D2E/DX2 analytically ! ! D74 D(11,17,20,9) 0.0153 calculate D2E/DX2 analytically ! ! D75 D(11,17,20,21) -119.6337 calculate D2E/DX2 analytically ! ! D76 D(11,17,20,22) 124.9852 calculate D2E/DX2 analytically ! ! D77 D(18,17,20,9) -124.9519 calculate D2E/DX2 analytically ! ! D78 D(18,17,20,21) 115.3991 calculate D2E/DX2 analytically ! ! D79 D(18,17,20,22) 0.018 calculate D2E/DX2 analytically ! ! D80 D(19,17,20,9) 119.6678 calculate D2E/DX2 analytically ! ! D81 D(19,17,20,21) 0.0188 calculate D2E/DX2 analytically ! ! D82 D(19,17,20,22) -115.3623 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 2.403998 0.000055 0.328146 2 8 0 1.749199 1.164263 -0.243905 3 6 0 0.622465 0.699629 -0.955813 4 6 0 0.622585 -0.699726 -0.955844 5 1 0 3.449562 0.000090 -0.004329 6 1 0 2.237640 0.000064 1.413326 7 1 0 0.295177 1.414291 -1.686550 8 1 0 0.295233 -1.414447 -1.686487 9 6 0 -0.990434 1.356660 0.291091 10 1 0 -0.835963 2.430039 0.189122 11 6 0 -0.990757 -1.356719 0.290865 12 1 0 -0.836513 -2.430113 0.188699 13 6 0 -0.600271 0.703807 1.452584 14 1 0 -0.138429 1.249097 2.270378 15 6 0 -0.600445 -0.704142 1.452456 16 1 0 -0.138749 -1.249686 2.270167 17 6 0 -2.081071 -0.771106 -0.574398 18 1 0 -2.018344 -1.156622 -1.608806 19 1 0 -3.054708 -1.136770 -0.182890 20 6 0 -2.081021 0.771457 -0.574106 21 1 0 -3.054511 1.137031 -0.182139 22 1 0 -2.018595 1.157368 -1.608381 23 8 0 1.749289 -1.164242 -0.243844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453060 0.000000 3 C 2.304737 1.411463 0.000000 4 C 2.304725 2.291412 1.399355 0.000000 5 H 1.097153 2.074591 3.063846 3.063808 0.000000 6 H 1.097857 2.083350 2.951441 2.951453 1.865074 7 H 3.241325 2.063472 1.073236 2.260574 3.844474 8 H 3.241366 3.293145 2.260593 1.073231 3.844524 9 C 3.655669 2.798004 2.141939 2.895756 4.652002 10 H 4.052345 2.910801 2.536180 3.637821 4.930294 11 C 3.656034 3.761474 2.895731 2.142147 4.652365 12 H 4.052909 4.448887 3.637830 2.536372 4.930881 13 C 3.284092 2.934298 2.701014 3.043979 4.361073 14 H 3.434575 3.145148 3.359938 3.845200 4.428091 15 C 3.284303 3.448102 3.043984 2.701061 4.361275 16 H 3.434947 3.963844 3.845286 3.359945 4.428459 17 C 4.639517 4.304166 3.101233 2.731364 5.613165 18 H 4.964554 4.630750 3.293317 2.758554 5.814665 19 H 5.599196 5.326913 4.182269 3.782982 6.605291 20 C 4.639452 3.864442 2.731244 3.101546 5.613110 21 H 5.598966 4.804184 3.782862 4.182503 6.605090 22 H 4.964760 4.007258 2.758726 3.294000 5.814896 23 O 1.453067 2.328505 2.291429 1.411446 2.074600 6 7 8 9 10 6 H 0.000000 7 H 3.922044 0.000000 8 H 3.922069 2.828738 0.000000 9 C 3.676986 2.359487 3.639064 0.000000 10 H 4.104935 2.414408 4.424657 1.089221 0.000000 11 C 3.677408 3.638996 2.359454 2.713379 3.791286 12 H 4.105592 4.424559 2.414280 3.791283 4.860152 13 C 2.924130 3.340775 3.891361 1.388348 2.152153 14 H 2.817858 3.984041 4.789500 2.157559 2.492550 15 C 2.924408 3.891434 3.340619 2.397450 3.387414 16 H 2.818382 4.789642 3.983792 3.381590 4.284534 17 C 4.816328 3.414586 2.701379 2.542823 3.518606 18 H 5.346457 3.459482 2.329194 3.314030 4.182667 19 H 5.643513 4.471089 3.682392 3.271556 4.217031 20 C 4.816198 2.701312 3.414989 1.510102 2.209882 21 H 5.643143 3.682463 4.471453 2.128990 2.594544 22 H 5.346550 2.329305 3.460366 2.169061 2.499865 23 O 2.083340 3.293125 2.063516 3.761274 4.448578 11 12 13 14 15 11 C 0.000000 12 H 1.089222 0.000000 13 C 2.397465 3.387428 0.000000 14 H 3.381599 4.284541 1.086014 0.000000 15 C 1.388342 2.152158 1.407949 2.167394 0.000000 16 H 2.157547 2.492547 2.167390 2.498783 1.086017 17 C 1.510102 2.209875 2.911493 3.993473 2.510951 18 H 2.169038 2.499906 3.852822 4.936561 3.403895 19 H 2.129017 2.594456 3.476602 4.496173 2.980760 20 C 2.542830 3.518625 2.510910 3.477484 2.911435 21 H 3.271330 4.216818 2.980486 3.811946 3.476242 22 H 3.314245 4.182922 3.403949 4.311405 3.852933 23 O 2.798359 2.911339 3.447884 3.963458 2.934344 16 17 18 19 20 16 H 0.000000 17 C 3.477528 0.000000 18 H 4.311377 1.105693 0.000000 19 H 3.812224 1.111286 1.762862 0.000000 20 C 3.993411 1.542563 2.189069 2.177716 0.000000 21 H 4.495764 2.177714 2.893072 2.273801 1.111290 22 H 4.936686 2.189072 2.313990 2.892857 1.105689 23 O 3.145193 3.864645 4.007273 4.804462 4.304333 21 22 23 21 H 0.000000 22 H 1.762867 0.000000 23 O 5.326928 4.631283 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 -2.403998 -0.000055 0.328146 2 8 0 -1.749199 -1.164263 -0.243905 3 6 0 -0.622465 -0.699629 -0.955813 4 6 0 -0.622585 0.699726 -0.955844 5 1 0 -3.449562 -0.000090 -0.004329 6 1 0 -2.237640 -0.000064 1.413326 7 1 0 -0.295177 -1.414291 -1.686550 8 1 0 -0.295233 1.414447 -1.686487 9 6 0 0.990434 -1.356660 0.291091 10 1 0 0.835963 -2.430039 0.189122 11 6 0 0.990757 1.356719 0.290865 12 1 0 0.836513 2.430113 0.188699 13 6 0 0.600271 -0.703807 1.452584 14 1 0 0.138429 -1.249097 2.270378 15 6 0 0.600445 0.704142 1.452456 16 1 0 0.138749 1.249686 2.270167 17 6 0 2.081071 0.771106 -0.574398 18 1 0 2.018344 1.156622 -1.608806 19 1 0 3.054708 1.136770 -0.182890 20 6 0 2.081021 -0.771457 -0.574106 21 1 0 3.054511 -1.137031 -0.182139 22 1 0 2.018595 -1.157368 -1.608381 23 8 0 -1.749289 1.164242 -0.243844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533529 1.0814182 0.9942753 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 658.6017898651 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485116473 A.U. after 15 cycles NFock= 15 Conv=0.34D-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 1.64D-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= 2.88D-02 3.41D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-04 3.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-06 1.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.85D-09 9.50D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.29D-15 9.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39270 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47747 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77590 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02985 Alpha virt. eigenvalues -- 1.06449 1.08625 1.12203 1.14493 1.14721 Alpha virt. eigenvalues -- 1.19658 1.22466 1.23175 1.24549 1.29742 Alpha virt. eigenvalues -- 1.34488 1.37464 1.43125 1.44011 1.46359 Alpha virt. eigenvalues -- 1.47632 1.48044 1.54389 1.58074 1.63309 Alpha virt. eigenvalues -- 1.65283 1.65743 1.71052 1.72673 1.75629 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85415 1.86718 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97110 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01699 2.02782 2.02906 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17238 2.19874 2.24160 Alpha virt. eigenvalues -- 2.24888 2.28816 2.29746 2.31931 2.32809 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41055 2.44796 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51503 2.54841 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65853 2.68553 2.69545 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85337 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12533 3.13300 4.01600 4.11847 4.15137 Alpha virt. eigenvalues -- 4.24721 4.28717 4.38999 4.42129 4.46473 Alpha virt. eigenvalues -- 4.52189 4.64570 4.89265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669254 0.250648 -0.053340 -0.053338 0.355660 0.361532 2 O 0.250648 8.234618 0.226589 -0.036307 -0.037545 -0.044659 3 C -0.053340 0.226589 4.932041 0.471496 0.004159 0.003749 4 C -0.053338 -0.036307 0.471496 4.931967 0.004157 0.003750 5 H 0.355660 -0.037545 0.004159 0.004157 0.620090 -0.059681 6 H 0.361532 -0.044659 0.003749 0.003750 -0.059681 0.626088 7 H 0.005552 -0.034811 0.367980 -0.040671 0.000066 -0.000345 8 H 0.005552 0.002058 -0.040676 0.367986 0.000066 -0.000344 9 C 0.000364 -0.032982 0.159109 -0.012648 -0.000134 0.001403 10 H -0.000118 0.001671 -0.014494 0.001638 0.000001 -0.000006 11 C 0.000364 -0.000166 -0.012640 0.159080 -0.000134 0.001403 12 H -0.000118 -0.000020 0.001637 -0.014488 0.000001 -0.000006 13 C -0.000108 0.003095 -0.021705 -0.036081 0.000462 -0.000763 14 H -0.000235 0.000094 0.000658 0.000524 -0.000005 0.001128 15 C -0.000109 0.002953 -0.036075 -0.021699 0.000462 -0.000764 16 H -0.000234 -0.000046 0.000524 0.000657 -0.000005 0.001127 17 C -0.000034 0.000257 -0.012984 -0.025131 0.000005 -0.000039 18 H -0.000011 -0.000005 0.000641 -0.006429 0.000000 -0.000003 19 H 0.000001 -0.000001 0.000493 0.002909 0.000000 0.000002 20 C -0.000034 0.000866 -0.025156 -0.012980 0.000005 -0.000039 21 H 0.000001 -0.000042 0.002911 0.000493 0.000000 0.000002 22 H -0.000011 0.000187 -0.006427 0.000641 0.000000 -0.000003 23 O 0.250631 -0.040874 -0.036304 0.226610 -0.037543 -0.044658 7 8 9 10 11 12 1 C 0.005552 0.005552 0.000364 -0.000118 0.000364 -0.000118 2 O -0.034811 0.002058 -0.032982 0.001671 -0.000166 -0.000020 3 C 0.367980 -0.040676 0.159109 -0.014494 -0.012640 0.001637 4 C -0.040671 0.367986 -0.012648 0.001638 0.159080 -0.014488 5 H 0.000066 0.000066 -0.000134 0.000001 -0.000134 0.000001 6 H -0.000345 -0.000344 0.001403 -0.000006 0.001403 -0.000006 7 H 0.562676 -0.001619 -0.034842 -0.000545 0.002269 -0.000062 8 H -0.001619 0.562660 0.002269 -0.000062 -0.034837 -0.000545 9 C -0.034842 0.002269 5.034188 0.361981 -0.023546 0.000278 10 H -0.000545 -0.000062 0.361981 0.607342 0.000278 -0.000004 11 C 0.002269 -0.034837 -0.023546 0.000278 5.034196 0.361980 12 H -0.000062 -0.000545 0.000278 -0.000004 0.361980 0.607349 13 C 0.000170 0.001387 0.527990 -0.036894 -0.040480 0.006847 14 H -0.000176 0.000013 -0.050519 -0.007364 0.005937 -0.000140 15 C 0.001386 0.000168 -0.040477 0.006847 0.528013 -0.036892 16 H 0.000013 -0.000176 0.005937 -0.000140 -0.050518 -0.007365 17 C 0.000141 -0.002551 -0.038503 0.005494 0.365908 -0.051171 18 H -0.000587 0.008631 0.002018 -0.000179 -0.039166 -0.001364 19 H 0.000025 -0.000344 0.002074 -0.000119 -0.033023 -0.000898 20 C -0.002548 0.000142 0.365896 -0.051165 -0.038511 0.005493 21 H -0.000344 0.000025 -0.033028 -0.000897 0.002071 -0.000119 22 H 0.008628 -0.000586 -0.039156 -0.001367 0.002021 -0.000179 23 O 0.002058 -0.034809 -0.000167 -0.000020 -0.032960 0.001668 13 14 15 16 17 18 1 C -0.000108 -0.000235 -0.000109 -0.000234 -0.000034 -0.000011 2 O 0.003095 0.000094 0.002953 -0.000046 0.000257 -0.000005 3 C -0.021705 0.000658 -0.036075 0.000524 -0.012984 0.000641 4 C -0.036081 0.000524 -0.021699 0.000657 -0.025131 -0.006429 5 H 0.000462 -0.000005 0.000462 -0.000005 0.000005 0.000000 6 H -0.000763 0.001128 -0.000764 0.001127 -0.000039 -0.000003 7 H 0.000170 -0.000176 0.001386 0.000013 0.000141 -0.000587 8 H 0.001387 0.000013 0.000168 -0.000176 -0.002551 0.008631 9 C 0.527990 -0.050519 -0.040477 0.005937 -0.038503 0.002018 10 H -0.036894 -0.007364 0.006847 -0.000140 0.005494 -0.000179 11 C -0.040480 0.005937 0.528013 -0.050518 0.365908 -0.039166 12 H 0.006847 -0.000140 -0.036892 -0.007365 -0.051171 -0.001364 13 C 4.882653 0.368952 0.551365 -0.050671 -0.029308 0.000771 14 H 0.368952 0.612710 -0.050670 -0.007235 -0.000131 0.000015 15 C 0.551365 -0.050670 4.882574 0.368950 -0.024935 0.004049 16 H -0.050671 -0.007235 0.368950 0.612713 0.005177 -0.000175 17 C -0.029308 -0.000131 -0.024935 0.005177 5.086065 0.359011 18 H 0.000771 0.000015 0.004049 -0.000175 0.359011 0.627284 19 H 0.002365 0.000005 -0.006288 -0.000024 0.363290 -0.042684 20 C -0.024938 0.005176 -0.029299 -0.000131 0.334343 -0.030677 21 H -0.006292 -0.000024 0.002367 0.000005 -0.035439 0.004906 22 H 0.004050 -0.000175 0.000771 0.000015 -0.030678 -0.012256 23 O 0.002956 -0.000046 0.003098 0.000094 0.000865 0.000187 19 20 21 22 23 1 C 0.000001 -0.000034 0.000001 -0.000011 0.250631 2 O -0.000001 0.000866 -0.000042 0.000187 -0.040874 3 C 0.000493 -0.025156 0.002911 -0.006427 -0.036304 4 C 0.002909 -0.012980 0.000493 0.000641 0.226610 5 H 0.000000 0.000005 0.000000 0.000000 -0.037543 6 H 0.000002 -0.000039 0.000002 -0.000003 -0.044658 7 H 0.000025 -0.002548 -0.000344 0.008628 0.002058 8 H -0.000344 0.000142 0.000025 -0.000586 -0.034809 9 C 0.002074 0.365896 -0.033028 -0.039156 -0.000167 10 H -0.000119 -0.051165 -0.000897 -0.001367 -0.000020 11 C -0.033023 -0.038511 0.002071 0.002021 -0.032960 12 H -0.000898 0.005493 -0.000119 -0.000179 0.001668 13 C 0.002365 -0.024938 -0.006292 0.004050 0.002956 14 H 0.000005 0.005176 -0.000024 -0.000175 -0.000046 15 C -0.006288 -0.029299 0.002367 0.000771 0.003098 16 H -0.000024 -0.000131 0.000005 0.000015 0.000094 17 C 0.363290 0.334343 -0.035439 -0.030678 0.000865 18 H -0.042684 -0.030677 0.004906 -0.012256 0.000187 19 H 0.608928 -0.035438 -0.011027 0.004904 -0.000042 20 C -0.035438 5.086076 0.363285 0.359017 0.000257 21 H -0.011027 0.363285 0.608939 -0.042680 -0.000001 22 H 0.004904 0.359017 -0.042680 0.627262 -0.000005 23 O -0.000042 0.000257 -0.000001 -0.000005 8.234575 Mulliken charges: 1 1 C 0.208129 2 O -0.495580 3 C 0.087814 4 C 0.087865 5 H 0.149911 6 H 0.151127 7 H 0.165582 8 H 0.165591 9 C -0.157506 10 H 0.128121 11 C -0.157538 12 H 0.128115 13 C -0.105822 14 H 0.121507 15 C -0.105792 16 H 0.121508 17 C -0.269651 18 H 0.126023 19 H 0.144892 20 C -0.269640 21 H 0.144888 22 H 0.126028 23 O -0.495571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.509167 2 O -0.495580 3 C 0.253396 4 C 0.253456 9 C -0.029385 11 C -0.029423 13 C 0.015685 15 C 0.015716 17 C 0.001264 20 C 0.001275 23 O -0.495571 APT charges: 1 1 C -0.524152 2 O -0.333026 3 C -0.353776 4 C -0.353714 5 H 0.634371 6 H 0.304454 7 H 0.483216 8 H 0.483212 9 C -0.482144 10 H 0.466503 11 C -0.482181 12 H 0.466525 13 C -0.497422 14 H 0.489216 15 C -0.497399 16 H 0.489239 17 C -0.945869 18 H 0.407708 19 H 0.558196 20 C -0.945914 21 H 0.558125 22 H 0.407801 23 O -0.332969 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.414673 2 O -0.333026 3 C 0.129440 4 C 0.129498 9 C -0.015642 11 C -0.015655 13 C -0.008206 15 C -0.008160 17 C 0.020035 20 C 0.020012 23 O -0.332969 Electronic spatial extent (au): = 1410.9113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4379 Y= 0.0001 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6249 YY= -66.2821 ZZ= -62.7802 XY= 0.0002 XZ= -3.8734 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0625 YY= -1.7197 ZZ= 1.7822 XY= 0.0002 XZ= -3.8734 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3733 YYY= 0.0014 ZZZ= -3.1490 XYY= 4.3875 XXY= -0.0006 XXZ= 2.3018 XZZ= -9.8004 YZZ= 0.0003 YYZ= -2.9594 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7151 YYYY= -455.1777 ZZZZ= -374.2052 XXXY= 0.0038 XXXZ= -9.5886 YYYX= 0.0011 YYYZ= -0.0011 ZZZX= -10.5884 ZZZY= 0.0025 XXYY= -266.3828 XXZZ= -239.5916 YYZZ= -133.3007 XXYZ= -0.0021 YYXZ= -2.6223 ZZXY= -0.0011 N-N= 6.586017898651D+02 E-N=-2.482272636057D+03 KE= 4.957891360133D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.806 0.002 173.592 16.428 -0.005 165.685 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 -0.022880225 0.000003340 -0.021291143 2 8 0.004000541 -0.018076014 -0.000467965 3 6 0.004301002 0.014632237 0.020481501 4 6 0.004287567 -0.014622362 0.020479132 5 1 0.000565162 -0.000000297 0.007630687 6 1 0.008497759 -0.000000035 -0.002826379 7 1 0.000359817 -0.003915826 -0.011771435 8 1 0.000367202 0.003912221 -0.011772370 9 6 0.011009833 -0.001655625 -0.018265376 10 1 -0.001648271 0.000156096 0.003609905 11 6 0.011013153 0.001652710 -0.018253900 12 1 -0.001648997 -0.000156043 0.003611650 13 6 -0.004972547 -0.015253132 0.013696819 14 1 0.001479235 0.000387680 -0.000140990 15 6 -0.004969183 0.015248292 0.013701882 16 1 0.001478400 -0.000387682 -0.000142591 17 6 -0.014040116 -0.008919475 -0.000110832 18 1 0.000762629 -0.000225707 0.004953253 19 1 0.005672170 0.002516682 -0.003749864 20 6 -0.014050520 0.008922462 -0.000096556 21 1 0.005670942 -0.002516589 -0.003754179 22 1 0.000766088 0.000222625 0.004953378 23 8 0.003978359 0.018074442 -0.000474628 ------------------------------------------------------------------- Cartesian Forces: Max 0.022880225 RMS 0.009296447 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015481218 RMS 0.003591138 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32177 0.32741 0.33971 0.35272 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39132 Eigenvalues --- 0.41545 0.41728 0.43885 Eigenvectors required to have negative eigenvalues: R8 R10 D10 D15 D38 1 0.55191 0.55182 -0.18635 0.18631 0.14235 D8 R6 D45 D59 D44 1 -0.14234 -0.13194 -0.12185 0.12183 -0.12042 RFO step: Lambda0=4.217554837D-03 Lambda=-1.19695477D-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)= 0.03930137 RMS(Int)= 0.00049647 Iteration 2 RMS(Cart)= 0.00048853 RMS(Int)= 0.00016077 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74589 -0.01548 0.00000 -0.04369 -0.04349 2.70240 R2 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R3 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R4 2.74590 -0.01548 0.00000 -0.04368 -0.04348 2.70242 R5 2.66728 -0.00892 0.00000 -0.03076 -0.03085 2.63643 R6 2.64440 0.00247 0.00000 -0.02293 -0.02277 2.62163 R7 2.02812 0.00530 0.00000 0.00887 0.00887 2.03699 R8 4.04768 0.00084 0.00000 0.18362 0.18374 4.23142 R9 2.02811 0.00530 0.00000 0.00887 0.00887 2.03698 R10 4.04807 0.00084 0.00000 0.18359 0.18371 4.23178 R11 2.66725 -0.00894 0.00000 -0.03078 -0.03086 2.63639 R12 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R13 2.62360 0.01191 0.00000 -0.00451 -0.00465 2.61895 R14 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R15 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R16 2.62359 0.01191 0.00000 -0.00452 -0.00465 2.61893 R17 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R18 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R19 2.66064 -0.01157 0.00000 0.00280 0.00251 2.66314 R20 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R21 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R22 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R23 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R24 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R25 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 A1 1.88611 0.00076 0.00000 0.01879 0.01840 1.90452 A2 1.89742 0.00171 0.00000 0.01535 0.01504 1.91246 A3 1.85873 0.00364 0.00000 0.01216 0.01206 1.87079 A4 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 A5 1.88612 0.00076 0.00000 0.01879 0.01840 1.90451 A6 1.89740 0.00171 0.00000 0.01534 0.01503 1.91244 A7 1.86978 0.00119 0.00000 -0.00281 -0.00282 1.86696 A8 1.90618 -0.00306 0.00000 -0.00135 -0.00143 1.90474 A9 1.94728 0.00302 0.00000 0.03837 0.03850 1.98578 A10 1.77881 0.00558 0.00000 0.01674 0.01665 1.79546 A11 2.29950 -0.00319 0.00000 -0.03813 -0.03821 2.26129 A12 1.88265 -0.00062 0.00000 -0.00888 -0.00866 1.87399 A13 1.53326 0.00226 0.00000 0.00131 0.00048 1.53373 A14 2.29955 -0.00319 0.00000 -0.03812 -0.03820 2.26135 A15 1.88244 -0.00061 0.00000 -0.00882 -0.00860 1.87383 A16 1.90621 -0.00306 0.00000 -0.00136 -0.00145 1.90477 A17 1.53303 0.00226 0.00000 0.00133 0.00050 1.53353 A18 1.94737 0.00302 0.00000 0.03834 0.03847 1.98584 A19 1.77898 0.00557 0.00000 0.01669 0.01661 1.79559 A20 1.71226 0.00001 0.00000 0.00308 0.00326 1.71553 A21 1.70233 0.00252 0.00000 0.00320 0.00321 1.70555 A22 1.66234 0.00102 0.00000 -0.01265 -0.01282 1.64953 A23 2.09655 -0.00076 0.00000 -0.00753 -0.00768 2.08887 A24 2.01603 -0.00078 0.00000 0.00429 0.00427 2.02031 A25 2.09445 0.00006 0.00000 0.00586 0.00601 2.10046 A26 1.71227 0.00002 0.00000 0.00310 0.00329 1.71556 A27 1.70222 0.00253 0.00000 0.00321 0.00322 1.70544 A28 1.66230 0.00102 0.00000 -0.01268 -0.01284 1.64945 A29 2.09656 -0.00077 0.00000 -0.00754 -0.00768 2.08888 A30 2.01602 -0.00078 0.00000 0.00428 0.00427 2.02029 A31 2.09452 0.00006 0.00000 0.00586 0.00601 2.10052 A32 2.10992 -0.00011 0.00000 -0.00751 -0.00759 2.10233 A33 2.06023 -0.00029 0.00000 0.00496 0.00481 2.06504 A34 2.09696 0.00015 0.00000 -0.00216 -0.00228 2.09469 A35 2.06026 -0.00030 0.00000 0.00496 0.00480 2.06506 A36 2.10990 -0.00011 0.00000 -0.00751 -0.00759 2.10231 A37 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A38 1.93893 -0.00149 0.00000 -0.00834 -0.00826 1.93066 A39 1.87876 0.00169 0.00000 0.00319 0.00325 1.88200 A40 1.96889 -0.00150 0.00000 -0.00031 -0.00051 1.96838 A41 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83794 A42 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A43 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A44 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A45 1.87872 0.00169 0.00000 0.00320 0.00325 1.88197 A46 1.93896 -0.00149 0.00000 -0.00835 -0.00827 1.93069 A47 1.90604 0.00023 0.00000 -0.00330 -0.00316 1.90288 A48 1.92714 0.00171 0.00000 0.00917 0.00916 1.93630 A49 1.83856 -0.00054 0.00000 -0.00057 -0.00060 1.83796 A50 1.86977 0.00120 0.00000 -0.00281 -0.00281 1.86696 D1 2.17557 0.00393 0.00000 0.01702 0.01729 2.19286 D2 -1.88890 -0.00396 0.00000 -0.05223 -0.05245 -1.94135 D3 0.15271 0.00084 0.00000 -0.02008 -0.02009 0.13262 D4 -0.15264 -0.00084 0.00000 0.02008 0.02009 -0.13256 D5 -2.17549 -0.00393 0.00000 -0.01703 -0.01730 -2.19280 D6 1.88898 0.00396 0.00000 0.05223 0.05245 1.94144 D7 -0.09661 -0.00019 0.00000 0.01347 0.01337 -0.08323 D8 -2.77830 0.00602 0.00000 0.02785 0.02794 -2.75036 D9 1.89188 0.00059 0.00000 0.01089 0.01097 1.90285 D10 -2.55557 0.00564 0.00000 -0.01330 -0.01303 -2.56859 D11 1.92023 0.00472 0.00000 0.01439 0.01434 1.93456 D12 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D13 -0.00028 0.00000 0.00000 0.00009 0.00009 -0.00019 D14 -1.80767 -0.00091 0.00000 0.02778 0.02745 -1.78022 D15 2.55541 -0.00564 0.00000 0.01339 0.01311 2.56852 D16 1.80762 0.00091 0.00000 -0.02772 -0.02739 1.78023 D17 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00020 D18 -1.91988 -0.00473 0.00000 -0.01442 -0.01437 -1.93425 D19 1.12289 0.00034 0.00000 -0.01273 -0.01258 1.11031 D20 -1.00672 0.00050 0.00000 -0.00645 -0.00621 -1.01294 D21 -3.12282 -0.00025 0.00000 -0.01040 -0.01028 -3.13310 D22 3.12875 -0.00079 0.00000 -0.01004 -0.01003 3.11872 D23 0.99914 -0.00063 0.00000 -0.00377 -0.00366 0.99547 D24 -1.11696 -0.00138 0.00000 -0.00772 -0.00773 -1.12468 D25 -0.82485 -0.00347 0.00000 -0.05298 -0.05302 -0.87787 D26 -2.95447 -0.00331 0.00000 -0.04670 -0.04665 -3.00112 D27 1.21262 -0.00406 0.00000 -0.05065 -0.05071 1.16191 D28 -3.12914 0.00079 0.00000 0.01008 0.01007 -3.11907 D29 -0.99953 0.00063 0.00000 0.00381 0.00370 -0.99583 D30 1.11660 0.00138 0.00000 0.00776 0.00777 1.12436 D31 0.82456 0.00347 0.00000 0.05297 0.05302 0.87758 D32 2.95417 0.00331 0.00000 0.04670 0.04665 3.00082 D33 -1.21289 0.00406 0.00000 0.05065 0.05071 -1.16218 D34 -1.12324 -0.00034 0.00000 0.01275 0.01261 -1.11063 D35 1.00637 -0.00050 0.00000 0.00648 0.00624 1.01261 D36 3.12250 0.00025 0.00000 0.01043 0.01031 3.13280 D37 0.09643 0.00019 0.00000 -0.01347 -0.01337 0.08306 D38 2.77842 -0.00602 0.00000 -0.02789 -0.02798 2.75043 D39 -1.89192 -0.00059 0.00000 -0.01093 -0.01101 -1.90293 D40 1.81394 -0.00074 0.00000 -0.03452 -0.03436 1.77958 D41 -1.13625 0.00078 0.00000 -0.00660 -0.00640 -1.14264 D42 -0.00046 -0.00214 0.00000 -0.03808 -0.03808 -0.03854 D43 -2.95064 -0.00061 0.00000 -0.01017 -0.01012 -2.96076 D44 -2.71454 0.00202 0.00000 -0.04607 -0.04608 -2.76062 D45 0.61846 0.00355 0.00000 -0.01815 -0.01812 0.60034 D46 1.18870 0.00059 0.00000 0.01618 0.01597 1.20467 D47 -2.99051 0.00109 0.00000 0.01402 0.01391 -2.97660 D48 -0.98598 0.00062 0.00000 0.01075 0.01067 -0.97532 D49 2.96156 0.00097 0.00000 0.01405 0.01393 2.97550 D50 -1.21765 0.00147 0.00000 0.01190 0.01187 -1.20578 D51 0.78688 0.00100 0.00000 0.00863 0.00863 0.79550 D52 -0.58866 -0.00301 0.00000 0.01887 0.01879 -0.56987 D53 1.51532 -0.00251 0.00000 0.01671 0.01672 1.53204 D54 -2.76335 -0.00298 0.00000 0.01344 0.01348 -2.74987 D55 1.13627 -0.00079 0.00000 0.00656 0.00636 1.14263 D56 -1.81393 0.00074 0.00000 0.03449 0.03433 -1.77960 D57 2.95060 0.00061 0.00000 0.01016 0.01011 2.96071 D58 0.00040 0.00214 0.00000 0.03808 0.03808 0.03848 D59 -0.61833 -0.00355 0.00000 0.01814 0.01811 -0.60022 D60 2.71466 -0.00202 0.00000 0.04606 0.04607 2.76073 D61 0.98567 -0.00062 0.00000 -0.01073 -0.01065 0.97503 D62 2.99019 -0.00109 0.00000 -0.01401 -0.01390 2.97630 D63 -1.18898 -0.00059 0.00000 -0.01618 -0.01597 -1.20495 D64 -0.78716 -0.00100 0.00000 -0.00862 -0.00862 -0.79579 D65 1.21735 -0.00147 0.00000 -0.01190 -0.01187 1.20548 D66 -2.96182 -0.00097 0.00000 -0.01407 -0.01395 -2.97577 D67 2.76288 0.00298 0.00000 -0.01343 -0.01347 2.74942 D68 -1.51578 0.00251 0.00000 -0.01671 -0.01671 -1.53250 D69 0.58823 0.00301 0.00000 -0.01887 -0.01879 0.56944 D70 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D71 2.95168 -0.00154 0.00000 -0.02831 -0.02844 2.92324 D72 -2.95165 0.00154 0.00000 0.02833 0.02845 -2.92320 D73 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D74 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D75 -2.08800 -0.00132 0.00000 -0.00157 -0.00161 -2.08961 D76 2.18140 -0.00176 0.00000 -0.00413 -0.00420 2.17721 D77 -2.18082 0.00176 0.00000 0.00412 0.00420 -2.17663 D78 2.01409 0.00044 0.00000 0.00255 0.00258 2.01668 D79 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 D80 2.08860 0.00132 0.00000 0.00157 0.00161 2.09020 D81 0.00033 0.00000 0.00000 -0.00001 -0.00001 0.00032 D82 -2.01345 -0.00044 0.00000 -0.00256 -0.00260 -2.01605 Item Value Threshold Converged? Maximum Force 0.015481 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190880 0.001800 NO RMS Displacement 0.039257 0.001200 NO Predicted change in Energy=-4.004422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.441754 0.000049 0.278557 2 8 0 1.789315 1.150971 -0.264339 3 6 0 0.672395 0.693623 -0.964152 4 6 0 0.672484 -0.693682 -0.964180 5 1 0 3.493592 0.000061 -0.037781 6 1 0 2.338649 0.000062 1.370528 7 1 0 0.319965 1.380168 -1.716733 8 1 0 0.320018 -1.380286 -1.716685 9 6 0 -1.032097 1.362033 0.324963 10 1 0 -0.880334 2.436962 0.241044 11 6 0 -1.032411 -1.362090 0.324736 12 1 0 -0.880871 -2.437036 0.240625 13 6 0 -0.656661 0.704471 1.485714 14 1 0 -0.179754 1.248132 2.297273 15 6 0 -0.656836 -0.704804 1.485590 16 1 0 -0.180079 -1.248722 2.297066 17 6 0 -2.098486 -0.776049 -0.574926 18 1 0 -2.001126 -1.169133 -1.598009 19 1 0 -3.076934 -1.135380 -0.217097 20 6 0 -2.098450 0.776389 -0.574631 21 1 0 -3.076768 1.135627 -0.216352 22 1 0 -2.001384 1.169856 -1.597591 23 8 0 1.789356 -1.150941 -0.264278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430046 0.000000 3 C 2.270684 1.395140 0.000000 4 C 2.270678 2.267120 1.387305 0.000000 5 H 1.098376 2.068933 3.049319 3.049286 0.000000 6 H 1.096828 2.073439 2.950959 2.950974 1.821325 7 H 3.223027 2.078694 1.077928 2.234158 3.846490 8 H 3.223055 3.267324 2.234183 1.077924 3.846511 9 C 3.731594 2.890015 2.239170 2.965375 4.740085 10 H 4.120221 3.006029 2.627299 3.696586 5.014724 11 C 3.731940 3.824214 2.965392 2.239361 4.740419 12 H 4.120760 4.500964 3.696640 2.627499 5.015264 13 C 3.399061 3.040534 2.787176 3.118243 4.476810 14 H 3.536273 3.232418 3.416216 3.890248 4.528093 15 C 3.399266 3.534092 3.118283 2.787219 4.477001 16 H 3.536640 4.024653 3.890368 3.416235 4.528446 17 C 4.684500 4.350271 3.160571 2.799388 5.671172 18 H 4.962627 4.639935 3.319540 2.788544 5.830372 19 H 5.656041 5.376803 4.238019 3.848553 6.670321 20 C 4.684451 3.918074 2.799313 3.160843 5.671139 21 H 5.655843 4.866344 3.848479 4.238220 6.670159 22 H 4.962847 4.018372 2.788751 3.320173 5.830624 23 O 1.430061 2.301912 2.267122 1.395117 2.068943 6 7 8 9 10 6 H 0.000000 7 H 3.938396 0.000000 8 H 3.938415 2.760454 0.000000 9 C 3.782869 2.448862 3.676528 0.000000 10 H 4.192382 2.527929 4.454766 1.088829 0.000000 11 C 3.783277 3.676478 2.448835 2.724123 3.803016 12 H 4.193023 4.454695 2.527828 3.803013 4.873999 13 C 3.079179 3.415557 3.944043 1.385887 2.144937 14 H 2.959542 4.047147 4.823921 2.151620 2.476329 15 C 3.079449 3.944125 3.415418 2.399936 3.386671 16 H 2.960055 4.824074 4.046925 3.381001 4.278067 17 C 4.906659 3.435389 2.741874 2.553112 3.531734 18 H 5.386360 3.449709 2.333747 3.323197 4.200264 19 H 5.756590 4.485065 3.721293 3.272959 4.218599 20 C 4.906544 2.741838 3.435771 1.513061 2.215092 21 H 5.756252 3.721389 4.485418 2.127196 2.593647 22 H 5.386467 2.333899 3.450552 2.161634 2.498578 23 O 2.073432 3.267300 2.078711 3.823982 4.500628 11 12 13 14 15 11 C 0.000000 12 H 1.088829 0.000000 13 C 2.399944 3.386678 0.000000 14 H 3.381004 4.278064 1.087031 0.000000 15 C 1.385880 2.144937 1.409276 2.168040 0.000000 16 H 2.151606 2.476318 2.168038 2.496854 1.087032 17 C 1.513060 2.215082 2.918396 4.003544 2.515781 18 H 2.161617 2.498624 3.850626 4.932929 3.395776 19 H 2.127218 2.593552 3.484586 4.516286 2.990220 20 C 2.553114 3.531748 2.515739 3.485938 2.918337 21 H 3.272730 4.218378 2.989956 3.837142 3.484231 22 H 3.323401 4.200506 3.395825 4.300515 3.850735 23 O 2.890309 3.006506 3.533840 4.024238 3.040548 16 17 18 19 20 16 H 0.000000 17 C 3.485978 0.000000 18 H 4.300483 1.100315 0.000000 19 H 3.837400 1.102053 1.750834 0.000000 20 C 4.003482 1.552438 2.200416 2.177182 0.000000 21 H 4.515883 2.177181 2.894461 2.271007 1.102054 22 H 4.933054 2.200413 2.338989 2.894250 1.100311 23 O 3.232448 3.918208 4.018323 4.866543 4.350397 21 22 23 21 H 0.000000 22 H 1.750841 0.000000 23 O 5.376788 4.640423 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 -2.431609 -0.000025 0.347976 2 8 0 -1.795042 -1.150960 -0.213420 3 6 0 -0.698684 -0.693631 -0.945038 4 6 0 -0.698764 0.693674 -0.945086 5 1 0 -3.492100 -0.000034 0.061985 6 1 0 -2.297177 -0.000021 1.436534 7 1 0 -0.368024 -1.380191 -1.707421 8 1 0 -0.368057 1.380263 -1.707416 9 6 0 1.042133 -1.362033 0.294591 10 1 0 0.888014 -2.436962 0.215084 11 6 0 1.042458 1.362090 0.294311 12 1 0 0.888572 2.437036 0.214571 13 6 0 0.700201 -0.704450 1.465637 14 1 0 0.246801 -1.248094 2.290571 15 6 0 0.700382 0.704826 1.465486 16 1 0 0.247136 1.248760 2.290314 17 6 0 2.082244 0.776027 -0.635595 18 1 0 1.955537 1.169095 -1.655466 19 1 0 3.070570 1.135357 -0.306029 20 6 0 2.082206 -0.776411 -0.635274 21 1 0 3.070411 -1.135650 -0.305242 22 1 0 1.955791 -1.169893 -1.655017 23 8 0 -1.795066 1.150952 -0.213395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376474 1.0404366 0.9659655 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 653.9152569784 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 0.000008 -0.013852 0.000004 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489122060 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 -0.005965121 0.000000569 -0.006585600 2 8 0.001792214 -0.004431734 -0.000188499 3 6 0.000441015 0.006639828 0.006955647 4 6 0.000431351 -0.006634744 0.006955401 5 1 0.000466702 -0.000000101 0.002490999 6 1 0.002965061 -0.000000090 -0.000671126 7 1 0.000158397 -0.002436281 -0.004637036 8 1 0.000162806 0.002435189 -0.004638506 9 6 0.004615720 -0.000730571 -0.006807078 10 1 -0.000905288 0.000172369 0.001926910 11 6 0.004617284 0.000728564 -0.006803533 12 1 -0.000905479 -0.000172497 0.001927860 13 6 -0.002928915 -0.004707342 0.004934003 14 1 0.000908416 0.000056699 -0.000292799 15 6 -0.002928378 0.004706646 0.004935600 16 1 0.000907952 -0.000056844 -0.000293135 17 6 -0.004720143 -0.002880075 0.000216287 18 1 0.000431835 -0.000036191 0.001383566 19 1 0.001480229 0.000606988 -0.001111644 20 6 -0.004724312 0.002880834 0.000221416 21 1 0.001479713 -0.000606888 -0.001112996 22 1 0.000433213 0.000035088 0.001383433 23 8 0.001785728 0.004430582 -0.000189172 ------------------------------------------------------------------- Cartesian Forces: Max 0.006955647 RMS 0.003210189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003891170 RMS 0.001174956 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 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 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09236 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12698 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25893 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35272 0.35274 Eigenvalues --- 0.35973 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41543 0.41744 0.43866 Eigenvectors required to have negative eigenvalues: R8 R10 D10 D15 D38 1 0.55908 0.55898 -0.17961 0.17957 0.14574 D8 R6 D45 D59 D44 1 -0.14573 -0.12719 -0.11963 0.11961 -0.11607 RFO step: Lambda0=5.913096478D-04 Lambda=-2.36954821D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505218 RMS(Int)= 0.00048810 Iteration 2 RMS(Cart)= 0.00053736 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70240 -0.00359 0.00000 -0.01188 -0.01184 2.69056 R2 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R3 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R4 2.70242 -0.00359 0.00000 -0.01190 -0.01186 2.69057 R5 2.63643 -0.00146 0.00000 -0.01140 -0.01142 2.62501 R6 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R7 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R8 4.23142 0.00085 0.00000 0.11078 0.11081 4.34223 R9 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R10 4.23178 0.00085 0.00000 0.11051 0.11055 4.34233 R11 2.63639 -0.00147 0.00000 -0.01137 -0.01138 2.62501 R12 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R13 2.61895 0.00389 0.00000 -0.00451 -0.00455 2.61439 R14 2.85927 0.00122 0.00000 0.00297 0.00296 2.86223 R15 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R16 2.61893 0.00389 0.00000 -0.00449 -0.00454 2.61439 R17 2.85927 0.00122 0.00000 0.00297 0.00297 2.86224 R18 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R19 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R20 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R21 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R22 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R23 2.93368 0.00109 0.00000 0.01024 0.01022 2.94391 R24 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R25 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 A1 1.90452 0.00032 0.00000 0.00996 0.00991 1.91442 A2 1.91246 0.00062 0.00000 0.00442 0.00446 1.91692 A3 1.87079 0.00096 0.00000 0.00815 0.00775 1.87855 A4 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A5 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A6 1.91244 0.00062 0.00000 0.00443 0.00447 1.91691 A7 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A8 1.90474 -0.00104 0.00000 0.00230 0.00217 1.90691 A9 1.98578 0.00117 0.00000 0.02804 0.02798 2.01376 A10 1.79546 0.00236 0.00000 0.01205 0.01205 1.80751 A11 2.26129 -0.00151 0.00000 -0.03788 -0.03785 2.22344 A12 1.87399 -0.00034 0.00000 -0.00528 -0.00521 1.86878 A13 1.53373 0.00095 0.00000 0.01021 0.00984 1.54357 A14 2.26135 -0.00151 0.00000 -0.03793 -0.03789 2.22345 A15 1.87383 -0.00033 0.00000 -0.00516 -0.00508 1.86875 A16 1.90477 -0.00104 0.00000 0.00227 0.00213 1.90690 A17 1.53353 0.00095 0.00000 0.01033 0.00998 1.54351 A18 1.98584 0.00117 0.00000 0.02800 0.02793 2.01377 A19 1.79559 0.00236 0.00000 0.01202 0.01202 1.80761 A20 1.71553 0.00007 0.00000 0.01323 0.01331 1.72884 A21 1.70555 0.00112 0.00000 0.00239 0.00242 1.70797 A22 1.64953 0.00032 0.00000 -0.00913 -0.00921 1.64032 A23 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A24 2.02031 -0.00020 0.00000 0.00407 0.00411 2.02441 A25 2.10046 -0.00011 0.00000 0.00312 0.00318 2.10364 A26 1.71556 0.00007 0.00000 0.01324 0.01333 1.72888 A27 1.70544 0.00112 0.00000 0.00245 0.00248 1.70792 A28 1.64945 0.00032 0.00000 -0.00911 -0.00919 1.64026 A29 2.08888 -0.00032 0.00000 -0.00970 -0.00980 2.07908 A30 2.02029 -0.00020 0.00000 0.00407 0.00410 2.02440 A31 2.10052 -0.00010 0.00000 0.00310 0.00316 2.10368 A32 2.10233 -0.00008 0.00000 -0.00573 -0.00589 2.09644 A33 2.06504 -0.00011 0.00000 0.00318 0.00312 2.06816 A34 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A35 2.06506 -0.00011 0.00000 0.00317 0.00311 2.06816 A36 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09642 A37 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A38 1.93066 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A39 1.88200 0.00060 0.00000 0.00301 0.00303 1.88503 A40 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A41 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83822 A42 1.93630 0.00054 0.00000 0.00177 0.00177 1.93808 A43 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A44 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96856 A45 1.88197 0.00060 0.00000 0.00301 0.00304 1.88501 A46 1.93069 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A47 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A48 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A49 1.83796 -0.00014 0.00000 0.00029 0.00028 1.83823 A50 1.86696 0.00056 0.00000 -0.00232 -0.00276 1.86420 D1 2.19286 0.00124 0.00000 -0.02878 -0.02874 2.16412 D2 -1.94135 -0.00147 0.00000 -0.06289 -0.06287 -2.00423 D3 0.13262 0.00015 0.00000 -0.05048 -0.05047 0.08215 D4 -0.13256 -0.00015 0.00000 0.05044 0.05044 -0.08212 D5 -2.19280 -0.00124 0.00000 0.02875 0.02871 -2.16409 D6 1.94144 0.00147 0.00000 0.06284 0.06283 2.00426 D7 -0.08323 -0.00001 0.00000 0.03197 0.03186 -0.05137 D8 -2.75036 0.00275 0.00000 0.05679 0.05705 -2.69331 D9 1.90285 0.00032 0.00000 0.03271 0.03268 1.93553 D10 -2.56859 0.00234 0.00000 0.00324 0.00325 -2.56534 D11 1.93456 0.00208 0.00000 0.01237 0.01234 1.94690 D12 0.00011 0.00000 0.00000 -0.00006 -0.00006 0.00005 D13 -0.00019 0.00000 0.00000 0.00022 0.00022 0.00003 D14 -1.78022 -0.00026 0.00000 0.00935 0.00930 -1.77092 D15 2.56852 -0.00234 0.00000 -0.00308 -0.00310 2.56542 D16 1.78023 0.00026 0.00000 -0.00919 -0.00914 1.77109 D17 0.00020 0.00000 0.00000 -0.00006 -0.00006 0.00015 D18 -1.93425 -0.00208 0.00000 -0.01249 -0.01245 -1.94670 D19 1.11031 -0.00007 0.00000 -0.01479 -0.01463 1.09568 D20 -1.01294 -0.00004 0.00000 -0.00861 -0.00844 -1.02138 D21 -3.13310 -0.00019 0.00000 -0.01033 -0.01021 3.13988 D22 3.11872 -0.00030 0.00000 -0.00887 -0.00885 3.10988 D23 0.99547 -0.00027 0.00000 -0.00269 -0.00265 0.99282 D24 -1.12468 -0.00043 0.00000 -0.00441 -0.00442 -1.12911 D25 -0.87787 -0.00164 0.00000 -0.04672 -0.04673 -0.92461 D26 -3.00112 -0.00161 0.00000 -0.04054 -0.04054 -3.04166 D27 1.16191 -0.00176 0.00000 -0.04227 -0.04231 1.11960 D28 -3.11907 0.00031 0.00000 0.00896 0.00894 -3.11013 D29 -0.99583 0.00028 0.00000 0.00278 0.00275 -0.99308 D30 1.12436 0.00043 0.00000 0.00450 0.00451 1.12888 D31 0.87758 0.00164 0.00000 0.04679 0.04680 0.92438 D32 3.00082 0.00161 0.00000 0.04061 0.04061 3.04143 D33 -1.16218 0.00176 0.00000 0.04233 0.04237 -1.11980 D34 -1.11063 0.00007 0.00000 0.01488 0.01472 -1.09591 D35 1.01261 0.00004 0.00000 0.00870 0.00853 1.02114 D36 3.13280 0.00020 0.00000 0.01042 0.01029 -3.14009 D37 0.08306 0.00001 0.00000 -0.03188 -0.03177 0.05129 D38 2.75043 -0.00275 0.00000 -0.05692 -0.05719 2.69325 D39 -1.90293 -0.00032 0.00000 -0.03272 -0.03269 -1.93562 D40 1.77958 -0.00043 0.00000 -0.03388 -0.03382 1.74576 D41 -1.14264 0.00029 0.00000 -0.00345 -0.00337 -1.14601 D42 -0.03854 -0.00112 0.00000 -0.04830 -0.04825 -0.08679 D43 -2.96076 -0.00040 0.00000 -0.01787 -0.01780 -2.97856 D44 -2.76062 0.00062 0.00000 -0.04246 -0.04247 -2.80309 D45 0.60034 0.00134 0.00000 -0.01203 -0.01202 0.58832 D46 1.20467 0.00033 0.00000 0.01012 0.01007 1.21475 D47 -2.97660 0.00052 0.00000 0.01310 0.01307 -2.96353 D48 -0.97532 0.00039 0.00000 0.01208 0.01206 -0.96326 D49 2.97550 0.00053 0.00000 0.02108 0.02108 2.99657 D50 -1.20578 0.00072 0.00000 0.02406 0.02407 -1.18171 D51 0.79550 0.00059 0.00000 0.02304 0.02306 0.81856 D52 -0.56987 -0.00117 0.00000 0.01229 0.01226 -0.55761 D53 1.53204 -0.00098 0.00000 0.01527 0.01526 1.54730 D54 -2.74987 -0.00111 0.00000 0.01425 0.01425 -2.73562 D55 1.14263 -0.00029 0.00000 0.00342 0.00334 1.14597 D56 -1.77960 0.00043 0.00000 0.03388 0.03382 -1.74578 D57 2.96071 0.00040 0.00000 0.01789 0.01782 2.97854 D58 0.03848 0.00112 0.00000 0.04835 0.04830 0.08679 D59 -0.60022 -0.00134 0.00000 0.01195 0.01194 -0.58828 D60 2.76073 -0.00062 0.00000 0.04241 0.04242 2.80315 D61 0.97503 -0.00039 0.00000 -0.01205 -0.01202 0.96300 D62 2.97630 -0.00052 0.00000 -0.01307 -0.01304 2.96326 D63 -1.20495 -0.00033 0.00000 -0.01010 -0.01005 -1.21500 D64 -0.79579 -0.00059 0.00000 -0.02304 -0.02305 -0.81884 D65 1.20548 -0.00072 0.00000 -0.02406 -0.02407 1.18141 D66 -2.97577 -0.00053 0.00000 -0.02108 -0.02108 -2.99684 D67 2.74942 0.00111 0.00000 -0.01414 -0.01414 2.73527 D68 -1.53250 0.00098 0.00000 -0.01516 -0.01516 -1.54766 D69 0.56944 0.00117 0.00000 -0.01219 -0.01217 0.55727 D70 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D71 2.92324 -0.00073 0.00000 -0.03060 -0.03066 2.89257 D72 -2.92320 0.00073 0.00000 0.03065 0.03071 -2.89249 D73 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D74 0.00028 0.00000 0.00000 -0.00005 -0.00005 0.00022 D75 -2.08961 -0.00050 0.00000 -0.00444 -0.00444 -2.09405 D76 2.17721 -0.00067 0.00000 -0.00615 -0.00617 2.17103 D77 -2.17663 0.00068 0.00000 0.00604 0.00606 -2.17057 D78 2.01668 0.00017 0.00000 0.00165 0.00167 2.01835 D79 0.00030 0.00000 0.00000 -0.00006 -0.00006 0.00025 D80 2.09020 0.00050 0.00000 0.00432 0.00433 2.09453 D81 0.00032 0.00000 0.00000 -0.00006 -0.00006 0.00026 D82 -2.01605 -0.00017 0.00000 -0.00178 -0.00179 -2.01784 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217487 0.001800 NO RMS Displacement 0.035027 0.001200 NO Predicted change in Energy=-9.741349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486557 0.000000 0.242064 2 8 0 1.813392 1.149174 -0.261328 3 6 0 0.701468 0.691022 -0.956533 4 6 0 0.701479 -0.691041 -0.956551 5 1 0 3.530019 -0.000011 -0.105361 6 1 0 2.453739 0.000008 1.338782 7 1 0 0.339122 1.347123 -1.734616 8 1 0 0.339170 -1.347136 -1.734657 9 6 0 -1.065504 1.365618 0.348327 10 1 0 -0.923214 2.443266 0.285644 11 6 0 -1.065729 -1.365642 0.348075 12 1 0 -0.923638 -2.443306 0.285216 13 6 0 -0.705912 0.705411 1.509717 14 1 0 -0.213217 1.245982 2.314452 15 6 0 -0.706059 -0.705703 1.509594 16 1 0 -0.213501 -1.246516 2.314250 17 6 0 -2.110408 -0.778764 -0.578383 18 1 0 -1.982049 -1.172954 -1.595424 19 1 0 -3.095587 -1.137700 -0.250071 20 6 0 -2.110397 0.779084 -0.578106 21 1 0 -3.095488 1.137914 -0.249412 22 1 0 -1.982282 1.173628 -1.595038 23 8 0 1.813375 -1.149181 -0.261299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423782 0.000000 3 C 2.258471 1.389097 0.000000 4 C 2.258477 2.259664 1.382063 0.000000 5 H 1.099780 2.071656 3.033599 3.033593 0.000000 6 H 1.097209 2.071467 2.969247 2.969262 1.801091 7 H 3.214574 2.093618 1.080359 2.211515 3.827671 8 H 3.214571 3.252014 2.211521 1.080359 3.827645 9 C 3.807013 2.950690 2.297810 3.009117 4.815559 10 H 4.194996 3.076177 2.693131 3.742534 5.094485 11 C 3.807224 3.871048 3.009128 2.297860 4.815751 12 H 4.195359 4.549281 3.742582 2.693218 5.094831 13 C 3.506624 3.111337 2.839597 3.164381 4.587942 14 H 3.624368 3.278896 3.441507 3.910011 4.628154 15 C 3.506772 3.595048 3.164452 2.839587 4.588076 16 H 3.624648 4.059708 3.910146 3.441494 4.628416 17 C 4.734099 4.383341 3.195296 2.838559 5.713548 18 H 4.971984 4.645156 3.329242 2.800308 5.829149 19 H 5.718120 5.415533 4.273282 3.887972 6.724131 20 C 4.734093 3.953914 2.838581 3.195486 5.713560 21 H 5.718009 4.908907 3.888007 4.273415 6.724059 22 H 4.972210 4.023248 2.800555 3.329749 5.829411 23 O 1.423786 2.298355 2.259654 1.389093 2.071660 6 7 8 9 10 6 H 0.000000 7 H 3.966371 0.000000 8 H 3.966386 2.694259 0.000000 9 C 3.902686 2.512363 3.697427 0.000000 10 H 4.299118 2.622303 4.476871 1.088807 0.000000 11 C 3.902967 3.697337 2.512341 2.731260 3.812084 12 H 4.299588 4.476788 2.622243 3.812088 4.886572 13 C 3.241944 3.468369 3.978832 1.383476 2.136753 14 H 3.101134 4.087818 4.839904 2.146242 2.460416 15 C 3.242149 3.978869 3.468300 2.401690 3.385442 16 H 3.101536 4.840007 4.087690 3.378463 4.270062 17 C 5.011331 3.443322 2.767752 2.559100 3.540826 18 H 5.446248 3.428994 2.331906 3.326045 4.211484 19 H 5.883353 4.491709 3.747721 3.278097 4.222501 20 C 5.011262 2.767729 3.443660 1.514629 2.219227 21 H 5.883120 3.747818 4.492026 2.128374 2.590174 22 H 5.446371 2.332059 3.429706 2.157315 2.504111 23 O 2.071464 3.252018 2.093621 3.870892 4.549038 11 12 13 14 15 11 C 0.000000 12 H 1.088808 0.000000 13 C 2.401695 3.385444 0.000000 14 H 3.378460 4.270052 1.087457 0.000000 15 C 1.383477 2.136751 1.411115 2.167894 0.000000 16 H 2.146235 2.460402 2.167894 2.492498 1.087457 17 C 1.514630 2.219218 2.921566 4.008419 2.517376 18 H 2.157304 2.504163 3.846906 4.926170 3.389338 19 H 2.128393 2.590078 3.493488 4.535060 2.998814 20 C 2.559099 3.540836 2.517341 3.490584 2.921515 21 H 3.277911 4.222310 2.998611 3.859088 3.493193 22 H 3.326206 4.211686 3.389373 4.291728 3.846995 23 O 2.950836 3.076471 3.594832 4.059356 3.111316 16 17 18 19 20 16 H 0.000000 17 C 3.490612 0.000000 18 H 4.291704 1.098287 0.000000 19 H 3.859275 1.098727 1.746764 0.000000 20 C 4.008365 1.557847 2.204963 2.179970 0.000000 21 H 4.534724 2.179967 2.896827 2.275615 1.098728 22 H 4.926278 2.204958 2.346583 2.896657 1.098285 23 O 3.278895 3.953963 4.023145 4.908988 4.383441 21 22 23 21 H 0.000000 22 H 1.746771 0.000000 23 O 5.415522 4.645569 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 -2.473631 -0.000019 0.346753 2 8 0 -1.823400 -1.149183 -0.185955 3 6 0 -0.743342 -0.691016 -0.929693 4 6 0 -0.743364 0.691047 -0.929697 5 1 0 -3.531449 -0.000013 0.045857 6 1 0 -2.392298 -0.000038 1.440943 7 1 0 -0.415788 -1.347106 -1.723059 8 1 0 -0.415857 1.347152 -1.723070 9 6 0 1.079663 -1.365612 0.295666 10 1 0 0.934745 -2.443260 0.239332 11 6 0 1.079857 1.365648 0.295433 12 1 0 0.935114 2.443312 0.238936 13 6 0 0.771827 -0.705419 1.471842 14 1 0 0.315240 -1.246001 2.297591 15 6 0 0.771959 0.705696 1.471727 16 1 0 0.315497 1.246497 2.297403 17 6 0 2.082506 0.778787 -0.676366 18 1 0 1.909251 1.172987 -1.686725 19 1 0 3.081250 1.137728 -0.391981 20 6 0 2.082518 -0.779060 -0.676105 21 1 0 3.081196 -1.137886 -0.391342 22 1 0 1.909518 -1.173595 -1.686373 23 8 0 -1.823398 1.149172 -0.185904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282055 1.0116577 0.9431942 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 650.1568148840 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= 0.999964 -0.000013 -0.008542 -0.000005 Ang= -0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149296 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492079 0.000000384 0.000082555 2 8 0.000624913 -0.000157689 0.000094661 3 6 -0.000668008 0.001226013 0.000490037 4 6 -0.000666308 -0.001224976 0.000487987 5 1 0.000063390 0.000000063 -0.000240791 6 1 0.000191579 -0.000000005 -0.000208426 7 1 0.000239891 -0.000254880 -0.000524484 8 1 0.000239648 0.000254915 -0.000523963 9 6 0.000536329 -0.000003160 -0.000935246 10 1 -0.000220487 0.000046377 0.000261004 11 6 0.000536398 0.000003432 -0.000933432 12 1 -0.000219957 -0.000046280 0.000260902 13 6 -0.000393146 -0.000459283 0.000594816 14 1 -0.000031410 -0.000000565 0.000052900 15 6 -0.000393467 0.000458725 0.000593534 16 1 -0.000031270 0.000000546 0.000052879 17 6 -0.000500665 -0.000109535 0.000202219 18 1 0.000090334 0.000019434 0.000022734 19 1 -0.000049954 -0.000021785 -0.000074732 20 6 -0.000502285 0.000109194 0.000202857 21 1 -0.000050116 0.000021931 -0.000075403 22 1 0.000090845 -0.000019553 0.000022688 23 8 0.000621666 0.000156696 0.000094706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226013 RMS 0.000400176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850858 RMS 0.000235491 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 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07199 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35272 0.35274 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41538 0.41739 0.43850 Eigenvectors required to have negative eigenvalues: R8 R10 D10 D15 D38 1 -0.56210 -0.56207 0.17464 -0.17457 -0.15436 D8 R6 D45 D59 D69 1 0.15431 0.12449 0.11763 -0.11763 0.11193 RFO step: Lambda0=7.332672596D-06 Lambda=-1.89250296D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395845 RMS(Int)= 0.00047488 Iteration 2 RMS(Cart)= 0.00056921 RMS(Int)= 0.00011885 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69056 0.00007 0.00000 -0.00002 -0.00004 2.69052 R2 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R3 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R4 2.69057 0.00008 0.00000 -0.00002 -0.00004 2.69053 R5 2.62501 0.00072 0.00000 0.00075 0.00075 2.62577 R6 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R7 2.04158 0.00014 0.00000 0.00088 0.00088 2.04247 R8 4.34223 0.00050 0.00000 0.02131 0.02131 4.36354 R9 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R10 4.34233 0.00050 0.00000 0.02135 0.02134 4.36366 R11 2.62501 0.00072 0.00000 0.00075 0.00075 2.62576 R12 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R13 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61401 R14 2.86223 0.00019 0.00000 0.00064 0.00066 2.86290 R15 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R16 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61400 R17 2.86224 0.00019 0.00000 0.00064 0.00066 2.86290 R18 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R19 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R20 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R21 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R22 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R23 2.94391 0.00000 0.00000 0.00065 0.00072 2.94462 R24 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R25 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 A1 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A2 1.91692 0.00009 0.00000 -0.00180 -0.00164 1.91528 A3 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A4 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A5 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A6 1.91691 0.00009 0.00000 -0.00180 -0.00163 1.91528 A7 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A8 1.90691 -0.00029 0.00000 0.00029 0.00007 1.90698 A9 2.01376 0.00004 0.00000 0.00358 0.00369 2.01744 A10 1.80751 0.00078 0.00000 0.00156 0.00168 1.80919 A11 2.22344 -0.00006 0.00000 -0.00600 -0.00594 2.21750 A12 1.86878 -0.00012 0.00000 -0.00116 -0.00115 1.86764 A13 1.54357 -0.00001 0.00000 0.00362 0.00359 1.54716 A14 2.22345 -0.00006 0.00000 -0.00599 -0.00593 2.21752 A15 1.86875 -0.00012 0.00000 -0.00115 -0.00115 1.86760 A16 1.90690 -0.00029 0.00000 0.00030 0.00009 1.90699 A17 1.54351 -0.00001 0.00000 0.00364 0.00361 1.54711 A18 2.01377 0.00004 0.00000 0.00358 0.00369 2.01745 A19 1.80761 0.00078 0.00000 0.00148 0.00161 1.80921 A20 1.72884 -0.00001 0.00000 0.00570 0.00571 1.73455 A21 1.70797 0.00034 0.00000 -0.00026 -0.00023 1.70773 A22 1.64032 -0.00002 0.00000 -0.00102 -0.00107 1.63925 A23 2.07908 -0.00001 0.00000 -0.00176 -0.00180 2.07728 A24 2.02441 0.00000 0.00000 -0.00025 -0.00021 2.02420 A25 2.10364 -0.00013 0.00000 0.00025 0.00024 2.10388 A26 1.72888 -0.00001 0.00000 0.00567 0.00568 1.73456 A27 1.70792 0.00034 0.00000 -0.00024 -0.00021 1.70770 A28 1.64026 -0.00002 0.00000 -0.00099 -0.00103 1.63923 A29 2.07908 -0.00001 0.00000 -0.00175 -0.00179 2.07729 A30 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A31 2.10368 -0.00013 0.00000 0.00021 0.00020 2.10389 A32 2.09644 0.00003 0.00000 0.00035 0.00034 2.09677 A33 2.06816 0.00000 0.00000 0.00065 0.00067 2.06883 A34 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A35 2.06816 0.00000 0.00000 0.00065 0.00067 2.06884 A36 2.09642 0.00003 0.00000 0.00035 0.00034 2.09677 A37 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A38 1.92490 -0.00007 0.00000 -0.00135 -0.00135 1.92355 A39 1.88503 0.00007 0.00000 0.00081 0.00081 1.88584 A40 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A41 1.83822 0.00000 0.00000 -0.00003 -0.00003 1.83819 A42 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A43 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A44 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A45 1.88501 0.00007 0.00000 0.00083 0.00084 1.88584 A46 1.92491 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A47 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A48 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A49 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83820 A50 1.86420 0.00037 0.00000 0.00223 0.00141 1.86561 D1 2.16412 -0.00022 0.00000 -0.06460 -0.06469 2.09943 D2 -2.00423 -0.00016 0.00000 -0.06488 -0.06478 -2.06901 D3 0.08215 -0.00009 0.00000 -0.06716 -0.06715 0.01500 D4 -0.08212 0.00009 0.00000 0.06713 0.06712 -0.01499 D5 -2.16409 0.00022 0.00000 0.06458 0.06467 -2.09942 D6 2.00426 0.00016 0.00000 0.06485 0.06475 2.06902 D7 -0.05137 0.00006 0.00000 0.04199 0.04199 -0.00938 D8 -2.69331 0.00058 0.00000 0.04747 0.04752 -2.64579 D9 1.93553 0.00018 0.00000 0.04155 0.04153 1.97706 D10 -2.56534 0.00058 0.00000 0.00236 0.00239 -2.56295 D11 1.94690 0.00071 0.00000 0.00125 0.00129 1.94819 D12 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D13 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D14 -1.77092 0.00014 0.00000 -0.00119 -0.00118 -1.77210 D15 2.56542 -0.00058 0.00000 -0.00248 -0.00252 2.56291 D16 1.77109 -0.00014 0.00000 0.00100 0.00099 1.77208 D17 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00003 D18 -1.94670 -0.00071 0.00000 -0.00140 -0.00145 -1.94815 D19 1.09568 -0.00001 0.00000 -0.00108 -0.00095 1.09473 D20 -1.02138 -0.00009 0.00000 -0.00064 -0.00049 -1.02187 D21 3.13988 -0.00001 0.00000 -0.00064 -0.00048 3.13940 D22 3.10988 -0.00003 0.00000 -0.00052 -0.00058 3.10930 D23 0.99282 -0.00011 0.00000 -0.00008 -0.00012 0.99270 D24 -1.12911 -0.00003 0.00000 -0.00008 -0.00011 -1.12922 D25 -0.92461 -0.00012 0.00000 -0.00583 -0.00583 -0.93044 D26 -3.04166 -0.00020 0.00000 -0.00539 -0.00537 -3.04703 D27 1.11960 -0.00012 0.00000 -0.00539 -0.00536 1.11423 D28 -3.11013 0.00003 0.00000 0.00072 0.00078 -3.10935 D29 -0.99308 0.00011 0.00000 0.00029 0.00033 -0.99275 D30 1.12888 0.00003 0.00000 0.00026 0.00029 1.12916 D31 0.92438 0.00012 0.00000 0.00601 0.00601 0.93039 D32 3.04143 0.00020 0.00000 0.00558 0.00556 3.04698 D33 -1.11980 0.00012 0.00000 0.00555 0.00552 -1.11428 D34 -1.09591 0.00001 0.00000 0.00126 0.00113 -1.09478 D35 1.02114 0.00009 0.00000 0.00082 0.00068 1.02182 D36 -3.14009 0.00001 0.00000 0.00080 0.00064 -3.13945 D37 0.05129 -0.00006 0.00000 -0.04192 -0.04192 0.00936 D38 2.69325 -0.00058 0.00000 -0.04736 -0.04742 2.64583 D39 -1.93562 -0.00019 0.00000 -0.04146 -0.04144 -1.97706 D40 1.74576 0.00005 0.00000 0.00105 0.00107 1.74683 D41 -1.14601 0.00008 0.00000 -0.00129 -0.00125 -1.14726 D42 -0.08679 -0.00014 0.00000 -0.00501 -0.00501 -0.09179 D43 -2.97856 -0.00011 0.00000 -0.00734 -0.00732 -2.98588 D44 -2.80309 0.00020 0.00000 -0.00027 -0.00028 -2.80337 D45 0.58832 0.00023 0.00000 -0.00260 -0.00260 0.58573 D46 1.21475 0.00014 0.00000 0.00177 0.00179 1.21653 D47 -2.96353 0.00016 0.00000 0.00420 0.00421 -2.95933 D48 -0.96326 0.00016 0.00000 0.00390 0.00391 -0.95936 D49 2.99657 0.00011 0.00000 0.00762 0.00763 3.00420 D50 -1.18171 0.00013 0.00000 0.01005 0.01005 -1.17165 D51 0.81856 0.00014 0.00000 0.00975 0.00975 0.82831 D52 -0.55761 -0.00022 0.00000 0.00266 0.00267 -0.55494 D53 1.54730 -0.00020 0.00000 0.00509 0.00509 1.55239 D54 -2.73562 -0.00020 0.00000 0.00479 0.00479 -2.73083 D55 1.14597 -0.00008 0.00000 0.00131 0.00127 1.14724 D56 -1.74578 -0.00005 0.00000 -0.00106 -0.00108 -1.74686 D57 2.97854 0.00011 0.00000 0.00735 0.00733 2.98587 D58 0.08679 0.00014 0.00000 0.00498 0.00498 0.09176 D59 -0.58828 -0.00023 0.00000 0.00259 0.00258 -0.58570 D60 2.80315 -0.00020 0.00000 0.00022 0.00023 2.80338 D61 0.96300 -0.00016 0.00000 -0.00366 -0.00366 0.95934 D62 2.96326 -0.00016 0.00000 -0.00395 -0.00396 2.95930 D63 -1.21500 -0.00014 0.00000 -0.00155 -0.00156 -1.21656 D64 -0.81884 -0.00014 0.00000 -0.00949 -0.00950 -0.82834 D65 1.18141 -0.00013 0.00000 -0.00979 -0.00979 1.17162 D66 -2.99684 -0.00011 0.00000 -0.00738 -0.00739 -3.00423 D67 2.73527 0.00020 0.00000 -0.00451 -0.00451 2.73076 D68 -1.54766 0.00020 0.00000 -0.00481 -0.00481 -1.55246 D69 0.55727 0.00022 0.00000 -0.00240 -0.00241 0.55487 D70 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D71 2.89257 -0.00002 0.00000 0.00243 0.00241 2.89499 D72 -2.89249 0.00002 0.00000 -0.00249 -0.00248 -2.89497 D73 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D74 0.00022 0.00000 0.00000 -0.00018 -0.00018 0.00004 D75 -2.09405 -0.00007 0.00000 -0.00237 -0.00237 -2.09642 D76 2.17103 -0.00007 0.00000 -0.00248 -0.00248 2.16855 D77 -2.17057 0.00007 0.00000 0.00210 0.00210 -2.16847 D78 2.01835 0.00000 0.00000 -0.00010 -0.00009 2.01825 D79 0.00025 0.00000 0.00000 -0.00021 -0.00021 0.00004 D80 2.09453 0.00007 0.00000 0.00198 0.00198 2.09651 D81 0.00026 0.00000 0.00000 -0.00021 -0.00021 0.00005 D82 -2.01784 0.00000 0.00000 -0.00032 -0.00032 -2.01816 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178917 0.001800 NO RMS Displacement 0.023916 0.001200 NO Predicted change in Energy=-9.470995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.517596 -0.000066 0.222871 2 8 0 1.815558 1.149523 -0.238313 3 6 0 0.708467 0.691214 -0.941877 4 6 0 0.708452 -0.691098 -0.941995 5 1 0 3.540082 -0.000052 -0.185090 6 1 0 2.548417 -0.000157 1.319494 7 1 0 0.352029 1.342549 -1.727307 8 1 0 0.351964 -1.342307 -1.727504 9 6 0 -1.079191 1.366527 0.354310 10 1 0 -0.941974 2.445247 0.297771 11 6 0 -1.079330 -1.366544 0.354072 12 1 0 -0.942209 -2.445265 0.297334 13 6 0 -0.729046 0.705617 1.517943 14 1 0 -0.244664 1.245764 2.327998 15 6 0 -0.729119 -0.705873 1.517817 16 1 0 -0.244804 -1.246216 2.327782 17 6 0 -2.114532 -0.778985 -0.583104 18 1 0 -1.973432 -1.172188 -1.598870 19 1 0 -3.103335 -1.139204 -0.267097 20 6 0 -2.114477 0.779241 -0.582943 21 1 0 -3.103240 1.139464 -0.266817 22 1 0 -1.973392 1.172644 -1.598634 23 8 0 1.815518 -1.149558 -0.238499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423763 0.000000 3 C 2.259968 1.389496 0.000000 4 C 2.259965 2.260251 1.382312 0.000000 5 H 1.100868 2.073243 3.011415 3.011408 0.000000 6 H 1.097056 2.070171 2.996199 2.996198 1.801991 7 H 3.208658 2.096731 1.080826 2.208953 3.787438 8 H 3.208666 3.251002 2.208962 1.080825 3.787451 9 C 3.849900 2.962746 2.309084 3.018260 4.847286 10 H 4.237191 3.093585 2.708747 3.754675 5.128495 11 C 3.849981 3.880965 3.018290 2.309152 4.847367 12 H 4.237310 4.562313 3.754714 2.708823 5.128619 13 C 3.565934 3.123539 2.849100 3.173091 4.650134 14 H 3.689679 3.292374 3.450807 3.918254 4.710835 15 C 3.565979 3.605810 3.173106 2.849123 4.650178 16 H 3.689769 4.070564 3.918294 3.450839 4.710925 17 C 4.765807 4.391313 3.203049 2.847062 5.721871 18 H 4.986175 4.647355 3.331140 2.802755 5.811326 19 H 5.756090 5.425367 4.282008 3.896922 6.740874 20 C 4.765790 3.962456 2.847033 3.203083 5.721855 21 H 5.756051 4.918891 3.896889 4.282034 6.740839 22 H 4.986190 4.025810 2.802761 3.331215 5.811343 23 O 1.423765 2.299081 2.260253 1.389492 2.073243 6 7 8 9 10 6 H 0.000000 7 H 3.988731 0.000000 8 H 3.988730 2.684857 0.000000 9 C 3.994866 2.526281 3.704044 0.000000 10 H 4.382550 2.644111 4.485709 1.088881 0.000000 11 C 3.994948 3.704067 2.526292 2.733071 3.814680 12 H 4.382675 4.485729 2.644120 3.814679 4.890512 13 C 3.358462 3.479376 3.986917 1.383274 2.135526 14 H 3.220357 4.100111 4.847801 2.146268 2.459029 15 C 3.358514 3.986947 3.479353 2.402320 3.385761 16 H 3.220465 4.847851 4.100086 3.378938 4.270116 17 C 5.096032 3.448772 2.776794 2.560058 3.542104 18 H 5.507960 3.427561 2.335156 3.325606 4.212718 19 H 5.979716 4.497872 3.756745 3.280548 4.223606 20 C 5.096009 2.776786 3.448814 1.514980 2.219458 21 H 5.979662 3.756749 4.497914 2.129350 2.587451 22 H 5.507965 2.335167 3.427662 2.156658 2.505931 23 O 2.070170 3.250992 2.096730 3.880908 4.562233 11 12 13 14 15 11 C 0.000000 12 H 1.088881 0.000000 13 C 2.402321 3.385762 0.000000 14 H 3.378935 4.270112 1.087462 0.000000 15 C 1.383270 2.135526 1.411490 2.167943 0.000000 16 H 2.146262 2.459026 2.167944 2.491979 1.087462 17 C 1.514981 2.219460 2.921988 4.008806 2.517654 18 H 2.156658 2.505940 3.845669 4.924979 3.388141 19 H 2.129349 2.587439 3.496710 4.538126 3.001765 20 C 2.560062 3.542110 2.517650 3.491049 2.921981 21 H 3.280517 4.223578 3.001731 3.862101 3.496661 22 H 3.325639 4.212754 3.388150 4.290954 3.845686 23 O 2.962831 3.093709 3.605769 4.070482 3.123568 16 17 18 19 20 16 H 0.000000 17 C 3.491051 0.000000 18 H 4.290947 1.098316 0.000000 19 H 3.862130 1.098795 1.746822 0.000000 20 C 4.008799 1.558226 2.204559 2.181291 0.000000 21 H 4.538069 2.181291 2.897338 2.278668 1.098794 22 H 4.925001 2.204558 2.344832 2.897309 1.098316 23 O 3.292425 3.962495 4.025824 4.918947 4.391329 21 22 23 21 H 0.000000 22 H 1.746824 0.000000 23 O 5.425367 4.647410 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 -2.507124 0.000009 0.327085 2 8 0 -1.826901 -1.149538 -0.165804 3 6 0 -0.753161 -0.691165 -0.919248 4 6 0 -0.753172 0.691147 -0.919278 5 1 0 -3.547202 0.000002 -0.033675 6 1 0 -2.487747 0.000031 1.423970 7 1 0 -0.433017 -1.342444 -1.720202 8 1 0 -0.433002 1.342413 -1.720231 9 6 0 1.091931 -1.366527 0.293762 10 1 0 0.952288 -2.445245 0.243490 11 6 0 1.092018 1.366545 0.293691 12 1 0 0.952428 2.445267 0.243354 13 6 0 0.795374 -0.705696 1.472237 14 1 0 0.348564 -1.245902 2.303568 15 6 0 0.795420 0.705794 1.472196 16 1 0 0.348656 1.246077 2.303503 17 6 0 2.083272 0.779063 -0.689897 18 1 0 1.895847 1.172328 -1.698120 19 1 0 3.085491 1.139280 -0.419432 20 6 0 2.083249 -0.779163 -0.689833 21 1 0 3.085444 -1.139388 -0.419293 22 1 0 1.895854 -1.172504 -1.698031 23 8 0 -1.826904 1.149543 -0.165846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294148 1.0021284 0.9342793 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 648.8476742357 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 -0.000021 -0.002195 -0.000005 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276897 A.U. after 12 cycles NFock= 12 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 0.000012608 0.000000177 0.000305901 2 8 -0.000054197 -0.000158622 0.000188133 3 6 0.000092922 -0.000198430 -0.000087705 4 6 0.000091950 0.000197879 -0.000088116 5 1 -0.000007676 -0.000000024 -0.000180879 6 1 0.000162769 -0.000000008 -0.000376503 7 1 -0.000048850 0.000072551 0.000105131 8 1 -0.000047906 -0.000072267 0.000104506 9 6 -0.000053204 0.000023421 0.000091357 10 1 0.000002673 -0.000012781 -0.000034626 11 6 -0.000053496 -0.000023036 0.000089438 12 1 0.000002424 0.000012697 -0.000034441 13 6 -0.000114494 0.000066818 -0.000099532 14 1 0.000005380 0.000016107 -0.000026610 15 6 -0.000113575 -0.000066314 -0.000097947 16 1 0.000005780 -0.000015813 -0.000026846 17 6 0.000069282 0.000079444 -0.000036044 18 1 -0.000024682 0.000015150 0.000009588 19 1 0.000041895 0.000015400 0.000016368 20 6 0.000069180 -0.000080255 -0.000036152 21 1 0.000041878 -0.000015276 0.000016562 22 1 -0.000024831 -0.000015356 0.000009786 23 8 -0.000055831 0.000158538 0.000188631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376503 RMS 0.000099554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371383 RMS 0.000069731 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 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39112 Eigenvalues --- 0.41536 0.41724 0.43841 Eigenvectors required to have negative eigenvalues: R8 R10 D10 D15 D38 1 0.56186 0.56183 -0.17441 0.17435 0.15277 D8 R6 D45 D59 D69 1 -0.15272 -0.12459 -0.11761 0.11761 -0.11189 RFO step: Lambda0=2.230854024D-07 Lambda=-1.56536880D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03944233 RMS(Int)= 0.00176158 Iteration 2 RMS(Cart)= 0.00212416 RMS(Int)= 0.00049934 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69052 -0.00011 0.00000 -0.00272 -0.00280 2.68772 R2 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R3 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R4 2.69053 -0.00011 0.00000 -0.00272 -0.00280 2.68772 R5 2.62577 0.00005 0.00000 0.00003 0.00006 2.62583 R6 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R7 2.04247 -0.00002 0.00000 0.00055 0.00055 2.04302 R8 4.36354 0.00002 0.00000 -0.00295 -0.00299 4.36055 R9 2.04246 -0.00002 0.00000 0.00055 0.00055 2.04302 R10 4.36366 0.00002 0.00000 -0.00310 -0.00314 4.36052 R11 2.62576 0.00005 0.00000 0.00003 0.00007 2.62583 R12 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R13 2.61401 -0.00015 0.00000 -0.00001 -0.00009 2.61392 R14 2.86290 -0.00005 0.00000 -0.00014 -0.00002 2.86288 R15 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R16 2.61400 -0.00015 0.00000 0.00000 -0.00008 2.61393 R17 2.86290 -0.00005 0.00000 -0.00014 -0.00003 2.86287 R18 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R19 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R20 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R21 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R22 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07625 R23 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R24 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R25 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 A1 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A2 1.91528 0.00006 0.00000 -0.00199 -0.00128 1.91400 A3 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87727 A4 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A5 1.91551 -0.00001 0.00000 0.00208 0.00271 1.91822 A6 1.91528 0.00006 0.00000 -0.00199 -0.00128 1.91400 A7 1.86561 0.00010 0.00000 0.00169 -0.00175 1.86386 A8 1.90698 -0.00006 0.00000 -0.00072 -0.00161 1.90538 A9 2.01744 -0.00004 0.00000 0.00407 0.00453 2.02198 A10 1.80919 0.00017 0.00000 -0.00680 -0.00626 1.80292 A11 2.21750 0.00009 0.00000 0.00087 0.00111 2.21861 A12 1.86764 0.00000 0.00000 0.00007 0.00010 1.86773 A13 1.54716 -0.00014 0.00000 -0.00103 -0.00114 1.54602 A14 2.21752 0.00009 0.00000 0.00084 0.00108 2.21860 A15 1.86760 0.00000 0.00000 0.00012 0.00015 1.86775 A16 1.90699 -0.00006 0.00000 -0.00073 -0.00162 1.90537 A17 1.54711 -0.00014 0.00000 -0.00096 -0.00107 1.54604 A18 2.01745 -0.00004 0.00000 0.00406 0.00452 2.02198 A19 1.80921 0.00017 0.00000 -0.00685 -0.00631 1.80290 A20 1.73455 0.00000 0.00000 0.00169 0.00172 1.73627 A21 1.70773 0.00006 0.00000 -0.00299 -0.00286 1.70487 A22 1.63925 -0.00007 0.00000 0.00217 0.00200 1.64126 A23 2.07728 0.00002 0.00000 -0.00008 -0.00019 2.07710 A24 2.02420 0.00000 0.00000 -0.00091 -0.00077 2.02343 A25 2.10388 -0.00002 0.00000 0.00069 0.00065 2.10453 A26 1.73456 0.00000 0.00000 0.00169 0.00172 1.73628 A27 1.70770 0.00006 0.00000 -0.00295 -0.00283 1.70487 A28 1.63923 -0.00007 0.00000 0.00218 0.00201 1.64124 A29 2.07729 0.00002 0.00000 -0.00009 -0.00020 2.07709 A30 2.02420 0.00000 0.00000 -0.00092 -0.00077 2.02343 A31 2.10389 -0.00002 0.00000 0.00069 0.00065 2.10454 A32 2.09677 -0.00003 0.00000 0.00039 0.00035 2.09712 A33 2.06883 0.00000 0.00000 -0.00016 -0.00008 2.06875 A34 2.09070 0.00002 0.00000 0.00048 0.00042 2.09112 A35 2.06884 0.00000 0.00000 -0.00017 -0.00008 2.06875 A36 2.09677 -0.00003 0.00000 0.00039 0.00035 2.09712 A37 2.09070 0.00002 0.00000 0.00047 0.00042 2.09111 A38 1.92355 0.00002 0.00000 -0.00021 -0.00019 1.92335 A39 1.88584 -0.00003 0.00000 0.00004 0.00006 1.88590 A40 1.96898 0.00001 0.00000 0.00000 -0.00004 1.96894 A41 1.83819 0.00001 0.00000 -0.00009 -0.00009 1.83810 A42 1.93703 -0.00001 0.00000 -0.00006 -0.00001 1.93701 A43 1.90481 0.00000 0.00000 0.00031 0.00030 1.90510 A44 1.96898 0.00002 0.00000 0.00002 -0.00003 1.96894 A45 1.88584 -0.00003 0.00000 0.00003 0.00004 1.88588 A46 1.92355 0.00002 0.00000 -0.00020 -0.00019 1.92336 A47 1.90481 0.00000 0.00000 0.00031 0.00030 1.90510 A48 1.93702 -0.00001 0.00000 -0.00006 -0.00002 1.93701 A49 1.83820 0.00001 0.00000 -0.00009 -0.00010 1.83810 A50 1.86561 0.00011 0.00000 0.00170 -0.00175 1.86386 D1 2.09943 -0.00019 0.00000 -0.13395 -0.13433 1.96510 D2 -2.06901 -0.00016 0.00000 -0.13473 -0.13430 -2.20331 D3 0.01500 -0.00010 0.00000 -0.13794 -0.13785 -0.12285 D4 -0.01499 0.00010 0.00000 0.13795 0.13786 0.12286 D5 -2.09942 0.00019 0.00000 0.13396 0.13434 -1.96508 D6 2.06902 0.00016 0.00000 0.13473 0.13431 2.20332 D7 -0.00938 0.00006 0.00000 0.08621 0.08610 0.07672 D8 -2.64579 0.00005 0.00000 0.07923 0.07931 -2.56648 D9 1.97706 0.00013 0.00000 0.08266 0.08250 2.05956 D10 -2.56295 0.00003 0.00000 -0.00898 -0.00878 -2.57172 D11 1.94819 0.00018 0.00000 -0.00819 -0.00797 1.94022 D12 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D13 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D14 -1.77210 0.00014 0.00000 0.00089 0.00091 -1.77119 D15 2.56291 -0.00003 0.00000 0.00910 0.00889 2.57180 D16 1.77208 -0.00014 0.00000 -0.00081 -0.00083 1.77125 D17 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D18 -1.94815 -0.00018 0.00000 0.00818 0.00796 -1.94019 D19 1.09473 -0.00002 0.00000 0.00491 0.00542 1.10015 D20 -1.02187 -0.00005 0.00000 0.00538 0.00596 -1.01591 D21 3.13940 -0.00003 0.00000 0.00473 0.00536 -3.13843 D22 3.10930 0.00000 0.00000 0.00105 0.00082 3.11012 D23 0.99270 -0.00003 0.00000 0.00152 0.00136 0.99406 D24 -1.12922 -0.00001 0.00000 0.00087 0.00076 -1.12845 D25 -0.93044 0.00004 0.00000 0.00161 0.00160 -0.92884 D26 -3.04703 0.00001 0.00000 0.00208 0.00214 -3.04490 D27 1.11423 0.00003 0.00000 0.00142 0.00154 1.11577 D28 -3.10935 0.00000 0.00000 -0.00100 -0.00077 -3.11012 D29 -0.99275 0.00003 0.00000 -0.00147 -0.00131 -0.99407 D30 1.12916 0.00001 0.00000 -0.00081 -0.00070 1.12846 D31 0.93039 -0.00004 0.00000 -0.00156 -0.00155 0.92883 D32 3.04698 -0.00001 0.00000 -0.00204 -0.00210 3.04489 D33 -1.11428 -0.00003 0.00000 -0.00137 -0.00149 -1.11577 D34 -1.09478 0.00002 0.00000 -0.00487 -0.00538 -1.10016 D35 1.02182 0.00005 0.00000 -0.00535 -0.00592 1.01590 D36 -3.13945 0.00003 0.00000 -0.00469 -0.00532 3.13842 D37 0.00936 -0.00007 0.00000 -0.08622 -0.08612 -0.07676 D38 2.64583 -0.00005 0.00000 -0.07934 -0.07942 2.56641 D39 -1.97706 -0.00013 0.00000 -0.08271 -0.08255 -2.05961 D40 1.74683 0.00003 0.00000 0.00137 0.00146 1.74829 D41 -1.14726 0.00004 0.00000 -0.00190 -0.00176 -1.14902 D42 -0.09179 -0.00001 0.00000 0.00123 0.00124 -0.09055 D43 -2.98588 0.00000 0.00000 -0.00204 -0.00198 -2.98786 D44 -2.80337 -0.00002 0.00000 0.00225 0.00221 -2.80116 D45 0.58573 0.00000 0.00000 -0.00102 -0.00101 0.58472 D46 1.21653 0.00003 0.00000 -0.00116 -0.00109 1.21544 D47 -2.95933 0.00001 0.00000 -0.00074 -0.00071 -2.96004 D48 -0.95936 0.00002 0.00000 -0.00094 -0.00090 -0.96026 D49 3.00420 -0.00001 0.00000 0.00170 0.00174 3.00594 D50 -1.17165 -0.00002 0.00000 0.00212 0.00212 -1.16953 D51 0.82831 -0.00002 0.00000 0.00192 0.00193 0.83024 D52 -0.55494 0.00000 0.00000 0.00089 0.00092 -0.55402 D53 1.55239 -0.00001 0.00000 0.00131 0.00130 1.55369 D54 -2.73083 -0.00001 0.00000 0.00111 0.00111 -2.72972 D55 1.14724 -0.00004 0.00000 0.00191 0.00176 1.14901 D56 -1.74686 -0.00003 0.00000 -0.00133 -0.00142 -1.74828 D57 2.98587 0.00000 0.00000 0.00206 0.00200 2.98786 D58 0.09176 0.00001 0.00000 -0.00117 -0.00118 0.09058 D59 -0.58570 0.00000 0.00000 0.00099 0.00098 -0.58472 D60 2.80338 0.00002 0.00000 -0.00224 -0.00220 2.80118 D61 0.95934 -0.00002 0.00000 0.00090 0.00086 0.96020 D62 2.95930 -0.00001 0.00000 0.00071 0.00068 2.95998 D63 -1.21656 -0.00003 0.00000 0.00113 0.00106 -1.21549 D64 -0.82834 0.00002 0.00000 -0.00196 -0.00197 -0.83031 D65 1.17162 0.00002 0.00000 -0.00215 -0.00215 1.16947 D66 -3.00423 0.00001 0.00000 -0.00173 -0.00177 -3.00600 D67 2.73076 0.00001 0.00000 -0.00110 -0.00110 2.72966 D68 -1.55246 0.00001 0.00000 -0.00129 -0.00128 -1.55375 D69 0.55487 0.00000 0.00000 -0.00087 -0.00090 0.55396 D70 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D71 2.89499 -0.00002 0.00000 0.00322 0.00317 2.89816 D72 -2.89497 0.00002 0.00000 -0.00324 -0.00319 -2.89816 D73 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D74 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D75 -2.09642 0.00002 0.00000 -0.00026 -0.00024 -2.09666 D76 2.16855 0.00003 0.00000 -0.00031 -0.00029 2.16826 D77 -2.16847 -0.00003 0.00000 0.00031 0.00029 -2.16818 D78 2.01825 0.00000 0.00000 0.00005 0.00006 2.01831 D79 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D80 2.09651 -0.00002 0.00000 0.00026 0.00024 2.09675 D81 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D82 -2.01816 0.00000 0.00000 -0.00004 -0.00005 -2.01821 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301060 0.001800 NO RMS Displacement 0.039328 0.001200 NO Predicted change in Energy=-9.011174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554216 -0.000098 0.197112 2 8 0 1.803208 1.147391 -0.179900 3 6 0 0.712475 0.691212 -0.909963 4 6 0 0.712422 -0.691089 -0.910078 5 1 0 3.526699 -0.000105 -0.323344 6 1 0 2.707731 -0.000183 1.282022 7 1 0 0.367956 1.343686 -1.700153 8 1 0 0.367891 -1.343397 -1.700400 9 6 0 -1.094113 1.366329 0.356936 10 1 0 -0.957925 2.445349 0.302839 11 6 0 -1.094201 -1.366315 0.356683 12 1 0 -0.958091 -2.445337 0.302401 13 6 0 -0.758243 0.705539 1.524781 14 1 0 -0.286633 1.245999 2.341892 15 6 0 -0.758295 -0.705759 1.524654 16 1 0 -0.286714 -1.246397 2.341663 17 6 0 -2.116767 -0.778833 -0.594287 18 1 0 -1.961751 -1.172031 -1.608072 19 1 0 -3.109600 -1.139344 -0.291863 20 6 0 -2.116737 0.779078 -0.594120 21 1 0 -3.109541 1.139564 -0.291570 22 1 0 -1.961754 1.172485 -1.607828 23 8 0 1.803104 -1.147466 -0.180063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422281 0.000000 3 C 2.257329 1.389529 0.000000 4 C 2.257331 2.258978 1.382301 0.000000 5 H 1.102996 2.075511 2.956670 2.956665 0.000000 6 H 1.095718 2.066956 3.043661 3.043668 1.802196 7 H 3.191411 2.099916 1.081118 2.209793 3.698518 8 H 3.191398 3.252089 2.209789 1.081118 3.698484 9 C 3.899098 2.954758 2.307504 3.016929 4.866398 10 H 4.280949 3.088946 2.708896 3.754793 5.146280 11 C 3.899097 3.873193 3.016934 2.307489 4.866384 12 H 4.280955 4.556872 3.754805 2.708894 5.146267 13 C 3.637720 3.108408 2.844502 3.168906 4.719558 14 H 3.771373 3.276674 3.446819 3.914809 4.816405 15 C 3.637726 3.591792 3.168920 2.844494 4.719557 16 H 3.771371 4.056634 3.914815 3.446804 4.816392 17 C 4.801127 4.387285 3.203950 2.848111 5.703380 18 H 5.002607 4.646969 3.333245 2.805300 5.757346 19 H 5.797913 5.420090 4.282668 3.897561 6.733449 20 C 4.801142 3.958939 2.848142 3.203960 5.703404 21 H 5.797912 4.914024 3.897593 4.282668 6.733464 22 H 5.002673 4.026729 2.805377 3.333314 5.757428 23 O 1.422281 2.294858 2.258974 1.389528 2.075512 6 7 8 9 10 6 H 0.000000 7 H 4.021679 0.000000 8 H 4.021681 2.687084 0.000000 9 C 4.144533 2.523841 3.703067 0.000000 10 H 4.514030 2.642649 4.486129 1.088926 0.000000 11 C 4.144546 3.703051 2.523852 2.732644 3.814480 12 H 4.514055 4.486125 2.642671 3.814482 4.890687 13 C 3.545412 3.475019 3.983480 1.383226 2.135406 14 H 3.412112 4.095871 4.844945 2.146288 2.459027 15 C 3.545426 3.983472 3.475033 2.402059 3.385583 16 H 3.412124 4.844936 4.095874 3.378960 4.270401 17 C 5.234752 3.449910 2.777723 2.559759 3.541625 18 H 5.615153 3.429993 2.337761 3.325256 4.212445 19 H 6.133201 4.499124 3.757468 3.280476 4.222961 20 C 5.234754 2.777731 3.449947 1.514969 2.218973 21 H 6.133178 3.757493 4.499159 2.129304 2.586088 22 H 5.615201 2.337816 3.430085 2.156542 2.505694 23 O 2.066955 3.252101 2.099916 3.873164 4.556841 11 12 13 14 15 11 C 0.000000 12 H 1.088926 0.000000 13 C 2.402062 3.385583 0.000000 14 H 3.378965 4.270403 1.087282 0.000000 15 C 1.383230 2.135405 1.411297 2.167879 0.000000 16 H 2.146290 2.459023 2.167876 2.492396 1.087281 17 C 1.514966 2.218967 2.922226 4.008801 2.518075 18 H 2.156537 2.505703 3.845579 4.924948 3.388170 19 H 2.129310 2.586071 3.497524 4.538245 3.002727 20 C 2.559750 3.541619 2.518067 3.491055 2.922210 21 H 3.280436 4.222920 3.002685 3.862028 3.497463 22 H 3.325276 4.212476 3.388174 4.290888 3.845590 23 O 2.954720 3.088922 3.591743 4.056591 3.108365 16 17 18 19 20 16 H 0.000000 17 C 3.491062 0.000000 18 H 4.290884 1.098360 0.000000 19 H 3.862073 1.098702 1.746721 0.000000 20 C 4.008785 1.557912 2.204302 2.181165 0.000000 21 H 4.538180 2.181166 2.897253 2.278908 1.098702 22 H 4.924960 2.204300 2.344516 2.897217 1.098359 23 O 3.276619 3.958897 4.026655 4.913983 4.387274 21 22 23 21 H 0.000000 22 H 1.746721 0.000000 23 O 5.420058 4.647025 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 -2.552131 0.000007 0.276308 2 8 0 -1.816741 -1.147428 -0.130482 3 6 0 -0.756034 -0.691154 -0.903465 4 6 0 -0.756023 0.691147 -0.903464 5 1 0 -3.544616 0.000028 -0.204912 6 1 0 -2.662215 -0.000005 1.366482 7 1 0 -0.443316 -1.343551 -1.706835 8 1 0 -0.443333 1.343533 -1.706854 9 6 0 1.099707 -1.366323 0.290247 10 1 0 0.961496 -2.445343 0.241537 11 6 0 1.099712 1.366321 0.290225 12 1 0 0.961514 2.445343 0.241511 13 6 0 0.810706 -0.705642 1.470626 14 1 0 0.372106 -1.246185 2.305865 15 6 0 0.810715 0.705656 1.470618 16 1 0 0.372111 1.246211 2.305847 17 6 0 2.083516 0.778950 -0.700859 18 1 0 1.888142 1.172229 -1.707614 19 1 0 3.087620 1.139465 -0.438278 20 6 0 2.083533 -0.778962 -0.700824 21 1 0 3.087634 -1.139443 -0.438178 22 1 0 1.888218 -1.172287 -1.707570 23 8 0 -1.816705 1.147430 -0.130453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399610 0.9975050 0.9284097 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 648.5647863731 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= 1.000000 -0.000012 -0.000518 -0.000004 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424475 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 0.000053275 -0.000000812 0.000166098 2 8 0.000180014 0.000469588 0.000788927 3 6 -0.000122631 0.000040878 -0.000591099 4 6 -0.000122479 -0.000040870 -0.000589688 5 1 -0.000221879 0.000000370 -0.000314114 6 1 -0.000088659 -0.000000085 -0.000217100 7 1 -0.000193127 -0.000017767 0.000081243 8 1 -0.000194750 0.000017326 0.000081864 9 6 -0.000019846 0.000050461 0.000140547 10 1 0.000035485 -0.000012601 -0.000012160 11 6 -0.000019006 -0.000050584 0.000143342 12 1 0.000036161 0.000012775 -0.000012570 13 6 -0.000107306 0.000187248 -0.000136185 14 1 0.000134410 -0.000004596 -0.000062029 15 6 -0.000107853 -0.000187901 -0.000139141 16 1 0.000133763 0.000004085 -0.000061579 17 6 0.000206396 0.000072598 -0.000066375 18 1 0.000007896 0.000021646 0.000006065 19 1 0.000005780 -0.000024061 0.000033399 20 6 0.000206892 -0.000071302 -0.000066312 21 1 0.000005918 0.000023863 0.000033062 22 1 0.000008291 -0.000021267 0.000005599 23 8 0.000183253 -0.000468992 0.000788205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788927 RMS 0.000213209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440109 RMS 0.000106714 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 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18990 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32720 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38794 0.39099 Eigenvalues --- 0.41533 0.41663 0.43839 Eigenvectors required to have negative eigenvalues: R8 R10 D10 D15 D38 1 -0.56175 -0.56172 0.17480 -0.17475 -0.15238 D8 R6 D45 D59 D69 1 0.15233 0.12435 0.11766 -0.11765 0.11194 RFO step: Lambda0=5.583736522D-09 Lambda=-4.49547390D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05896920 RMS(Int)= 0.03249875 Iteration 2 RMS(Cart)= 0.04401617 RMS(Int)= 0.00454951 Iteration 3 RMS(Cart)= 0.00269513 RMS(Int)= 0.00386317 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00386317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68772 0.00007 0.00000 -0.00497 -0.00561 2.68211 R2 2.08436 -0.00005 0.00000 0.00943 0.00943 2.09379 R3 2.07061 -0.00023 0.00000 -0.00721 -0.00721 2.06340 R4 2.68772 0.00007 0.00000 -0.00496 -0.00560 2.68212 R5 2.62583 0.00044 0.00000 0.00719 0.00745 2.63328 R6 2.61217 0.00020 0.00000 0.00171 0.00119 2.61337 R7 2.04302 -0.00001 0.00000 0.00130 0.00130 2.04431 R8 4.36055 -0.00028 0.00000 -0.02070 -0.02109 4.33946 R9 2.04302 -0.00001 0.00000 0.00128 0.00128 2.04430 R10 4.36052 -0.00028 0.00000 -0.02012 -0.02051 4.34001 R11 2.62583 0.00044 0.00000 0.00712 0.00738 2.63320 R12 2.05777 -0.00001 0.00000 0.00013 0.00013 2.05791 R13 2.61392 -0.00016 0.00000 -0.00118 -0.00164 2.61228 R14 2.86288 -0.00010 0.00000 -0.00080 0.00008 2.86296 R15 2.05777 -0.00001 0.00000 0.00013 0.00013 2.05790 R16 2.61393 -0.00016 0.00000 -0.00122 -0.00168 2.61224 R17 2.86287 -0.00010 0.00000 -0.00082 0.00007 2.86294 R18 2.05467 0.00001 0.00000 -0.00084 -0.00084 2.05382 R19 2.66697 0.00020 0.00000 -0.00035 -0.00132 2.66565 R20 2.05466 0.00001 0.00000 -0.00084 -0.00084 2.05382 R21 2.07560 -0.00001 0.00000 0.00018 0.00018 2.07578 R22 2.07625 0.00001 0.00000 0.00013 0.00013 2.07638 R23 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94583 R24 2.07625 0.00001 0.00000 0.00012 0.00012 2.07637 R25 2.07560 -0.00001 0.00000 0.00018 0.00018 2.07578 A1 1.91822 -0.00018 0.00000 0.00553 0.01003 1.92825 A2 1.91400 -0.00014 0.00000 -0.00594 0.00004 1.91404 A3 1.87727 0.00041 0.00000 -0.00749 -0.02887 1.84841 A4 1.92162 0.00022 0.00000 0.00793 0.00763 1.92925 A5 1.91822 -0.00018 0.00000 0.00553 0.01004 1.92826 A6 1.91400 -0.00014 0.00000 -0.00597 0.00001 1.91401 A7 1.86386 -0.00027 0.00000 -0.01872 -0.04456 1.81931 A8 1.90538 0.00005 0.00000 -0.00533 -0.01232 1.89305 A9 2.02198 0.00006 0.00000 0.01828 0.02183 2.04381 A10 1.80292 -0.00019 0.00000 -0.03042 -0.02600 1.77692 A11 2.21861 -0.00001 0.00000 0.00374 0.00514 2.22375 A12 1.86773 0.00001 0.00000 0.00107 0.00134 1.86907 A13 1.54602 -0.00002 0.00000 -0.00185 -0.00234 1.54367 A14 2.21860 -0.00001 0.00000 0.00387 0.00526 2.22387 A15 1.86775 0.00001 0.00000 0.00091 0.00119 1.86894 A16 1.90537 0.00005 0.00000 -0.00527 -0.01227 1.89310 A17 1.54604 -0.00002 0.00000 -0.00207 -0.00256 1.54348 A18 2.02198 0.00006 0.00000 0.01834 0.02189 2.04387 A19 1.80290 -0.00019 0.00000 -0.03048 -0.02606 1.77684 A20 1.73627 0.00000 0.00000 0.00071 0.00100 1.73727 A21 1.70487 -0.00004 0.00000 -0.01130 -0.01050 1.69437 A22 1.64126 -0.00005 0.00000 0.00618 0.00494 1.64620 A23 2.07710 0.00001 0.00000 -0.00079 -0.00150 2.07560 A24 2.02343 0.00003 0.00000 -0.00029 0.00082 2.02425 A25 2.10453 -0.00001 0.00000 0.00312 0.00277 2.10730 A26 1.73628 0.00000 0.00000 0.00068 0.00096 1.73724 A27 1.70487 -0.00004 0.00000 -0.01141 -0.01061 1.69427 A28 1.64124 -0.00005 0.00000 0.00608 0.00484 1.64608 A29 2.07709 0.00001 0.00000 -0.00075 -0.00147 2.07562 A30 2.02343 0.00004 0.00000 -0.00026 0.00085 2.02428 A31 2.10454 -0.00001 0.00000 0.00316 0.00281 2.10735 A32 2.09712 -0.00003 0.00000 -0.00007 -0.00037 2.09676 A33 2.06875 0.00002 0.00000 -0.00012 0.00051 2.06926 A34 2.09112 0.00001 0.00000 -0.00053 -0.00094 2.09017 A35 2.06875 0.00002 0.00000 -0.00008 0.00055 2.06930 A36 2.09712 -0.00003 0.00000 -0.00008 -0.00038 2.09674 A37 2.09111 0.00001 0.00000 -0.00053 -0.00095 2.09017 A38 1.92335 0.00000 0.00000 -0.00110 -0.00102 1.92233 A39 1.88590 -0.00004 0.00000 0.00072 0.00081 1.88671 A40 1.96894 0.00003 0.00000 -0.00015 -0.00044 1.96850 A41 1.83810 0.00001 0.00000 -0.00002 -0.00006 1.83804 A42 1.93701 -0.00001 0.00000 -0.00018 0.00007 1.93708 A43 1.90510 0.00000 0.00000 0.00080 0.00071 1.90581 A44 1.96894 0.00003 0.00000 -0.00017 -0.00045 1.96849 A45 1.88588 -0.00004 0.00000 0.00072 0.00081 1.88669 A46 1.92336 0.00000 0.00000 -0.00111 -0.00102 1.92233 A47 1.90510 0.00000 0.00000 0.00081 0.00072 1.90582 A48 1.93701 -0.00001 0.00000 -0.00018 0.00007 1.93708 A49 1.83810 0.00001 0.00000 0.00000 -0.00005 1.83806 A50 1.86386 -0.00027 0.00000 -0.01874 -0.04458 1.81929 D1 1.96510 -0.00021 0.00000 -0.37190 -0.37466 1.59043 D2 -2.20331 -0.00014 0.00000 -0.36235 -0.35865 -2.56196 D3 -0.12285 -0.00015 0.00000 -0.37726 -0.37514 -0.49798 D4 0.12286 0.00014 0.00000 0.37731 0.37519 0.49805 D5 -1.96508 0.00021 0.00000 0.37196 0.37472 -1.59036 D6 2.20332 0.00014 0.00000 0.36242 0.35872 2.56205 D7 0.07672 0.00007 0.00000 0.23512 0.23146 0.30818 D8 -2.56648 -0.00009 0.00000 0.20702 0.20568 -2.36080 D9 2.05956 0.00001 0.00000 0.21946 0.21608 2.27564 D10 -2.57172 -0.00021 0.00000 -0.03732 -0.03482 -2.60654 D11 1.94022 -0.00019 0.00000 -0.03711 -0.03484 1.90538 D12 0.00002 0.00000 0.00000 0.00009 0.00009 0.00012 D13 0.00005 0.00000 0.00000 -0.00039 -0.00039 -0.00034 D14 -1.77119 0.00002 0.00000 -0.00018 -0.00041 -1.77160 D15 2.57180 0.00021 0.00000 0.03702 0.03452 2.60631 D16 1.77125 -0.00002 0.00000 -0.00023 -0.00001 1.77124 D17 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D18 -1.94019 0.00019 0.00000 0.03718 0.03490 -1.90529 D19 1.10015 0.00001 0.00000 0.02035 0.02416 1.12430 D20 -1.01591 0.00002 0.00000 0.02412 0.02835 -0.98756 D21 -3.13843 0.00004 0.00000 0.02156 0.02628 -3.11215 D22 3.11012 -0.00001 0.00000 0.00115 -0.00046 3.10966 D23 0.99406 0.00000 0.00000 0.00491 0.00373 0.99780 D24 -1.12845 0.00002 0.00000 0.00235 0.00166 -1.12679 D25 -0.92884 -0.00002 0.00000 0.00468 0.00444 -0.92440 D26 -3.04490 -0.00002 0.00000 0.00845 0.00863 -3.03626 D27 1.11577 0.00000 0.00000 0.00588 0.00656 1.12234 D28 -3.11012 0.00000 0.00000 -0.00110 0.00051 -3.10961 D29 -0.99407 0.00000 0.00000 -0.00487 -0.00369 -0.99776 D30 1.12846 -0.00002 0.00000 -0.00231 -0.00162 1.12684 D31 0.92883 0.00002 0.00000 -0.00465 -0.00441 0.92443 D32 3.04489 0.00002 0.00000 -0.00842 -0.00861 3.03628 D33 -1.11577 0.00000 0.00000 -0.00586 -0.00653 -1.12231 D34 -1.10016 -0.00002 0.00000 -0.02033 -0.02413 -1.12429 D35 1.01590 -0.00002 0.00000 -0.02410 -0.02833 0.98757 D36 3.13842 -0.00004 0.00000 -0.02154 -0.02625 3.11217 D37 -0.07676 -0.00007 0.00000 -0.23526 -0.23160 -0.30836 D38 2.56641 0.00009 0.00000 -0.20672 -0.20537 2.36104 D39 -2.05961 -0.00001 0.00000 -0.21942 -0.21603 -2.27564 D40 1.74829 -0.00005 0.00000 -0.00966 -0.00894 1.73935 D41 -1.14902 -0.00001 0.00000 -0.00629 -0.00517 -1.15419 D42 -0.09055 -0.00003 0.00000 -0.00336 -0.00329 -0.09384 D43 -2.98786 0.00002 0.00000 0.00001 0.00048 -2.98738 D44 -2.80116 -0.00013 0.00000 -0.00863 -0.00897 -2.81013 D45 0.58472 -0.00009 0.00000 -0.00525 -0.00520 0.57952 D46 1.21544 0.00001 0.00000 -0.00397 -0.00362 1.21182 D47 -2.96004 -0.00001 0.00000 -0.00257 -0.00245 -2.96249 D48 -0.96026 -0.00001 0.00000 -0.00276 -0.00260 -0.96286 D49 3.00594 -0.00002 0.00000 -0.00003 0.00021 3.00615 D50 -1.16953 -0.00003 0.00000 0.00136 0.00137 -1.16816 D51 0.83024 -0.00003 0.00000 0.00118 0.00123 0.83147 D52 -0.55402 0.00008 0.00000 0.00493 0.00516 -0.54886 D53 1.55369 0.00007 0.00000 0.00632 0.00633 1.56002 D54 -2.72972 0.00007 0.00000 0.00614 0.00618 -2.72354 D55 1.14901 0.00001 0.00000 0.00630 0.00517 1.15418 D56 -1.74828 0.00005 0.00000 0.00956 0.00883 -1.73945 D57 2.98786 -0.00002 0.00000 -0.00010 -0.00057 2.98730 D58 0.09058 0.00003 0.00000 0.00316 0.00309 0.09367 D59 -0.58472 0.00009 0.00000 0.00545 0.00540 -0.57932 D60 2.80118 0.00013 0.00000 0.00871 0.00905 2.81023 D61 0.96020 0.00001 0.00000 0.00279 0.00263 0.96283 D62 2.95998 0.00001 0.00000 0.00259 0.00247 2.96245 D63 -1.21549 -0.00001 0.00000 0.00399 0.00364 -1.21186 D64 -0.83031 0.00003 0.00000 -0.00105 -0.00110 -0.83141 D65 1.16947 0.00003 0.00000 -0.00126 -0.00127 1.16821 D66 -3.00600 0.00002 0.00000 0.00014 -0.00010 -3.00610 D67 2.72966 -0.00007 0.00000 -0.00629 -0.00634 2.72332 D68 -1.55375 -0.00007 0.00000 -0.00649 -0.00650 -1.56024 D69 0.55396 -0.00008 0.00000 -0.00509 -0.00533 0.54863 D70 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00009 D71 2.89816 -0.00005 0.00000 -0.00329 -0.00366 2.89449 D72 -2.89816 0.00005 0.00000 0.00319 0.00357 -2.89459 D73 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D74 0.00004 0.00000 0.00000 0.00007 0.00007 0.00011 D75 -2.09666 0.00003 0.00000 -0.00128 -0.00115 -2.09781 D76 2.16826 0.00002 0.00000 -0.00165 -0.00156 2.16670 D77 -2.16818 -0.00002 0.00000 0.00178 0.00169 -2.16648 D78 2.01831 0.00001 0.00000 0.00043 0.00047 2.01878 D79 0.00005 0.00000 0.00000 0.00006 0.00006 0.00011 D80 2.09675 -0.00003 0.00000 0.00144 0.00130 2.09805 D81 0.00005 0.00000 0.00000 0.00008 0.00008 0.00013 D82 -2.01821 -0.00001 0.00000 -0.00029 -0.00033 -2.01854 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684186 0.001800 NO RMS Displacement 0.100234 0.001200 NO Predicted change in Energy=-4.771284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.608928 -0.000070 0.130673 2 8 0 1.764381 1.132784 -0.002858 3 6 0 0.725802 0.691556 -0.820433 4 6 0 0.725838 -0.691377 -0.820635 5 1 0 3.385480 -0.000006 -0.659644 6 1 0 3.069787 -0.000214 1.120554 7 1 0 0.416218 1.348899 -1.621904 8 1 0 0.416043 -1.348596 -1.622116 9 6 0 -1.122923 1.366172 0.362913 10 1 0 -0.984055 2.445210 0.314886 11 6 0 -1.123143 -1.366217 0.362750 12 1 0 -0.984300 -2.445247 0.314513 13 6 0 -0.822769 0.705182 1.539314 14 1 0 -0.372950 1.244531 2.368757 15 6 0 -0.822834 -0.705417 1.539194 16 1 0 -0.373060 -1.244943 2.368549 17 6 0 -2.110895 -0.779323 -0.624738 18 1 0 -1.917739 -1.172644 -1.632007 19 1 0 -3.114150 -1.140569 -0.359640 20 6 0 -2.110837 0.779545 -0.624587 21 1 0 -3.114026 1.140822 -0.359292 22 1 0 -1.917759 1.173044 -1.631802 23 8 0 1.764300 -1.132843 -0.003105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419312 0.000000 3 C 2.220160 1.393470 0.000000 4 C 2.220117 2.252752 1.382933 0.000000 5 H 1.107986 2.083877 2.752816 2.752745 0.000000 6 H 1.091905 2.061509 3.120936 3.120900 1.807973 7 H 3.114357 2.117914 1.081803 2.213735 3.400295 8 H 3.114407 3.255343 2.213791 1.081796 3.400382 9 C 3.980862 2.919723 2.296344 3.008689 4.820556 10 H 4.350041 3.062242 2.699603 3.748508 5.101139 11 C 3.981026 3.836205 3.008812 2.296637 4.820737 12 H 4.350169 4.523082 3.748611 2.699851 5.101290 13 C 3.776002 3.042118 2.822528 3.149273 4.800215 14 H 3.930604 3.194563 3.418182 3.889383 4.984565 15 C 3.776035 3.528539 3.149230 2.822654 4.800250 16 H 3.930655 3.980680 3.889362 3.418319 4.984621 17 C 4.842995 4.365851 3.201348 2.844848 5.551458 18 H 4.997268 4.639735 3.334997 2.806856 5.517672 19 H 5.856173 5.394024 4.279515 3.893559 6.605761 20 C 4.842974 3.940640 2.844753 3.201370 5.551434 21 H 5.856099 4.891418 3.893426 4.279526 6.605700 22 H 4.997340 4.026567 2.806878 3.335065 5.517742 23 O 1.419319 2.265626 2.252762 1.393432 2.083887 6 7 8 9 10 6 H 0.000000 7 H 4.047544 0.000000 8 H 4.047558 2.697496 0.000000 9 C 4.474354 2.511723 3.698476 0.000000 10 H 4.802378 2.629413 4.483884 1.088997 0.000000 11 C 4.474471 3.698695 2.511792 2.732388 3.814264 12 H 4.802448 4.484050 2.629475 3.814246 4.890456 13 C 3.978057 3.455830 3.968287 1.382359 2.133760 14 H 3.867795 4.069282 4.824302 2.144916 2.456311 15 C 3.978074 3.968376 3.455775 2.401077 3.383988 16 H 3.867821 4.824386 4.069255 3.376802 4.267092 17 C 5.522003 3.451082 2.775653 2.560213 3.542636 18 H 5.816064 3.435934 2.340427 3.325211 4.213196 19 H 6.460067 4.500474 3.754915 3.281892 4.224937 20 C 5.521993 2.775754 3.450967 1.515012 2.219614 21 H 6.459988 3.755011 4.500368 2.129990 2.587029 22 H 5.816151 2.340614 3.435898 2.155911 2.505953 23 O 2.061493 3.255285 2.117911 3.836026 4.522945 11 12 13 14 15 11 C 0.000000 12 H 1.088995 0.000000 13 C 2.401087 3.383996 0.000000 14 H 3.376812 4.267098 1.086835 0.000000 15 C 1.382339 2.133758 1.410599 2.166303 0.000000 16 H 2.144892 2.456299 2.166301 2.489474 1.086837 17 C 1.515002 2.219620 2.923379 4.009669 2.519358 18 H 2.155901 2.505946 3.844797 4.922928 3.387275 19 H 2.129993 2.587070 3.501892 4.543900 3.007500 20 C 2.560208 3.542637 2.519348 3.492359 2.923356 21 H 3.281798 4.224883 3.007381 3.868656 3.501772 22 H 3.325281 4.213255 3.387310 4.289057 3.844826 23 O 2.919870 3.062367 3.528501 3.980637 3.042144 16 17 18 19 20 16 H 0.000000 17 C 3.492369 0.000000 18 H 4.289022 1.098454 0.000000 19 H 3.868783 1.098771 1.746810 0.000000 20 C 4.009649 1.558868 2.205272 2.182584 0.000000 21 H 4.543774 2.182587 2.898798 2.281390 1.098768 22 H 4.922963 2.205269 2.345688 2.898715 1.098454 23 O 3.194623 3.940627 4.026453 4.891468 4.365794 21 22 23 21 H 0.000000 22 H 1.746818 0.000000 23 O 5.393930 4.639755 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 -2.626015 0.000056 0.128459 2 8 0 -1.784536 -1.132786 -0.023293 3 6 0 -0.763800 -0.691504 -0.863011 4 6 0 -0.763845 0.691430 -0.863126 5 1 0 -3.419402 0.000038 -0.644957 6 1 0 -3.065457 0.000136 1.128033 7 1 0 -0.471541 -1.348796 -1.671002 8 1 0 -0.471379 1.348700 -1.671051 9 6 0 1.109974 -1.366184 0.280219 10 1 0 0.970108 -2.445220 0.235125 11 6 0 1.110183 1.366204 0.280220 12 1 0 0.970330 2.445237 0.235050 13 6 0 0.835215 -0.705269 1.462849 14 1 0 0.403359 -1.244671 2.301751 15 6 0 0.835273 0.705331 1.462815 16 1 0 0.403457 1.244804 2.301695 17 6 0 2.076448 0.779375 -0.728341 18 1 0 1.861650 1.172759 -1.731194 19 1 0 3.085177 1.140609 -0.484881 20 6 0 2.076398 -0.779492 -0.728285 21 1 0 3.085067 -1.140781 -0.484672 22 1 0 1.861682 -1.172929 -1.731134 23 8 0 -1.784467 1.132840 -0.023401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696326 0.9967838 0.9246191 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 649.6410594108 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= 1.000000 0.000014 -0.000905 0.000011 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489948016 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001612396 0.000000736 0.003250203 2 8 0.004671133 0.001898745 -0.001663425 3 6 -0.002590359 0.001532479 -0.000547603 4 6 -0.002611385 -0.001532989 -0.000537717 5 1 -0.002254887 -0.000001223 0.000284594 6 1 -0.000702645 0.000001457 0.000668613 7 1 0.000040470 0.000019288 -0.000052933 8 1 0.000045335 -0.000017957 -0.000056236 9 6 0.000048970 0.000225193 -0.000232197 10 1 -0.000114497 -0.000018545 -0.000088729 11 6 0.000053783 -0.000226306 -0.000242109 12 1 -0.000117037 0.000018104 -0.000087023 13 6 -0.000240786 0.000148786 0.000343024 14 1 0.000137825 -0.000009270 -0.000040622 15 6 -0.000243551 -0.000147475 0.000351542 16 1 0.000137154 0.000009604 -0.000040721 17 6 0.000196097 0.000440028 0.000000877 18 1 0.000028551 0.000121055 0.000092047 19 1 0.000107636 0.000012153 0.000085980 20 6 0.000201775 -0.000440258 0.000000200 21 1 0.000107189 -0.000011981 0.000086231 22 1 0.000028583 -0.000121267 0.000092377 23 8 0.004683041 -0.001900355 -0.001666375 ------------------------------------------------------------------- Cartesian Forces: Max 0.004683041 RMS 0.001178719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358314 RMS 0.000552244 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 0.00021 0.00190 0.00286 0.00410 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09513 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12545 0.14558 0.18549 0.18960 Eigenvalues --- 0.22675 0.25203 0.25517 0.25888 0.28337 Eigenvalues --- 0.28656 0.29880 0.30408 0.31508 0.31779 Eigenvalues --- 0.31909 0.32732 0.33952 0.35265 0.35270 Eigenvalues --- 0.35972 0.36062 0.36918 0.38791 0.39041 Eigenvalues --- 0.41434 0.41519 0.43836 Eigenvectors required to have negative eigenvalues: R8 R10 D10 D15 D38 1 0.56188 0.56184 -0.17495 0.17489 0.15530 D8 R6 D45 D59 D69 1 -0.15527 -0.12354 -0.11776 0.11776 -0.11200 RFO step: Lambda0=9.536319131D-06 Lambda=-1.68725339D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05528663 RMS(Int)= 0.00370187 Iteration 2 RMS(Cart)= 0.00444925 RMS(Int)= 0.00122874 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00122873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68211 -0.00044 0.00000 0.00285 0.00270 2.68481 R2 2.09379 -0.00178 0.00000 -0.00756 -0.00756 2.08623 R3 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 R4 2.68212 -0.00044 0.00000 0.00283 0.00267 2.68480 R5 2.63328 0.00235 0.00000 0.00090 0.00096 2.63424 R6 2.61337 0.00202 0.00000 0.00145 0.00125 2.61461 R7 2.04431 0.00004 0.00000 -0.00081 -0.00081 2.04350 R8 4.33946 -0.00021 0.00000 0.01302 0.01290 4.35237 R9 2.04430 0.00004 0.00000 -0.00080 -0.00080 2.04350 R10 4.34001 -0.00020 0.00000 0.01252 0.01241 4.35242 R11 2.63320 0.00236 0.00000 0.00098 0.00104 2.63424 R12 2.05791 -0.00003 0.00000 -0.00020 -0.00020 2.05771 R13 2.61228 0.00042 0.00000 0.00087 0.00070 2.61298 R14 2.86296 -0.00020 0.00000 -0.00120 -0.00091 2.86205 R15 2.05790 -0.00003 0.00000 -0.00019 -0.00019 2.05771 R16 2.61224 0.00043 0.00000 0.00091 0.00074 2.61298 R17 2.86294 -0.00020 0.00000 -0.00118 -0.00089 2.86205 R18 2.05382 0.00002 0.00000 0.00047 0.00047 2.05429 R19 2.66565 0.00053 0.00000 0.00266 0.00230 2.66795 R20 2.05382 0.00002 0.00000 0.00046 0.00046 2.05429 R21 2.07578 -0.00012 0.00000 -0.00033 -0.00033 2.07545 R22 2.07638 -0.00008 0.00000 -0.00008 -0.00008 2.07629 R23 2.94583 -0.00023 0.00000 -0.00340 -0.00266 2.94318 R24 2.07637 -0.00008 0.00000 -0.00008 -0.00008 2.07629 R25 2.07578 -0.00012 0.00000 -0.00033 -0.00033 2.07545 A1 1.92825 -0.00163 0.00000 -0.01555 -0.01390 1.91435 A2 1.91404 -0.00013 0.00000 -0.00110 0.00050 1.91454 A3 1.84841 0.00236 0.00000 0.03150 0.02480 1.87321 A4 1.92925 0.00119 0.00000 0.00282 0.00267 1.93192 A5 1.92826 -0.00163 0.00000 -0.01557 -0.01391 1.91435 A6 1.91401 -0.00012 0.00000 -0.00106 0.00054 1.91455 A7 1.81931 -0.00055 0.00000 0.03744 0.02910 1.84841 A8 1.89305 -0.00008 0.00000 0.01071 0.00848 1.90153 A9 2.04381 0.00008 0.00000 -0.01367 -0.01249 2.03132 A10 1.77692 0.00024 0.00000 0.00932 0.01070 1.78762 A11 2.22375 -0.00022 0.00000 -0.00327 -0.00276 2.22099 A12 1.86907 -0.00011 0.00000 -0.00094 -0.00085 1.86822 A13 1.54367 0.00030 0.00000 0.00245 0.00224 1.54591 A14 2.22387 -0.00022 0.00000 -0.00337 -0.00286 2.22100 A15 1.86894 -0.00011 0.00000 -0.00081 -0.00072 1.86822 A16 1.89310 -0.00008 0.00000 0.01066 0.00843 1.90153 A17 1.54348 0.00031 0.00000 0.00263 0.00242 1.54590 A18 2.04387 0.00008 0.00000 -0.01372 -0.01254 2.03132 A19 1.77684 0.00025 0.00000 0.00941 0.01078 1.78762 A20 1.73727 -0.00006 0.00000 -0.00127 -0.00118 1.73608 A21 1.69437 0.00019 0.00000 0.00424 0.00452 1.69889 A22 1.64620 -0.00013 0.00000 -0.00278 -0.00319 1.64301 A23 2.07560 0.00012 0.00000 0.00226 0.00202 2.07762 A24 2.02425 0.00012 0.00000 -0.00114 -0.00078 2.02347 A25 2.10730 -0.00025 0.00000 -0.00131 -0.00141 2.10589 A26 1.73724 -0.00006 0.00000 -0.00124 -0.00115 1.73609 A27 1.69427 0.00019 0.00000 0.00434 0.00462 1.69888 A28 1.64608 -0.00013 0.00000 -0.00269 -0.00310 1.64298 A29 2.07562 0.00012 0.00000 0.00224 0.00199 2.07762 A30 2.02428 0.00012 0.00000 -0.00117 -0.00080 2.02347 A31 2.10735 -0.00025 0.00000 -0.00135 -0.00145 2.10590 A32 2.09676 -0.00002 0.00000 -0.00008 -0.00018 2.09658 A33 2.06926 0.00001 0.00000 -0.00037 -0.00017 2.06910 A34 2.09017 0.00001 0.00000 0.00006 -0.00008 2.09010 A35 2.06930 0.00001 0.00000 -0.00041 -0.00020 2.06910 A36 2.09674 -0.00001 0.00000 -0.00007 -0.00017 2.09658 A37 2.09017 0.00001 0.00000 0.00007 -0.00007 2.09010 A38 1.92233 -0.00004 0.00000 0.00050 0.00053 1.92287 A39 1.88671 -0.00014 0.00000 -0.00118 -0.00115 1.88556 A40 1.96850 0.00025 0.00000 0.00114 0.00104 1.96954 A41 1.83804 0.00008 0.00000 0.00024 0.00023 1.83827 A42 1.93708 -0.00009 0.00000 -0.00055 -0.00046 1.93662 A43 1.90581 -0.00007 0.00000 -0.00026 -0.00029 1.90553 A44 1.96849 0.00026 0.00000 0.00115 0.00105 1.96954 A45 1.88669 -0.00015 0.00000 -0.00117 -0.00114 1.88555 A46 1.92233 -0.00004 0.00000 0.00051 0.00054 1.92287 A47 1.90582 -0.00008 0.00000 -0.00027 -0.00030 1.90552 A48 1.93708 -0.00009 0.00000 -0.00054 -0.00046 1.93662 A49 1.83806 0.00009 0.00000 0.00023 0.00022 1.83827 A50 1.81929 -0.00055 0.00000 0.03748 0.02913 1.84841 D1 1.59043 -0.00003 0.00000 0.19603 0.19500 1.78543 D2 -2.56196 0.00031 0.00000 0.18863 0.18963 -2.37233 D3 -0.49798 0.00142 0.00000 0.20441 0.20470 -0.29328 D4 0.49805 -0.00142 0.00000 -0.20449 -0.20478 0.29327 D5 -1.59036 0.00002 0.00000 -0.19611 -0.19508 -1.78544 D6 2.56205 -0.00032 0.00000 -0.18874 -0.18973 2.37231 D7 0.30818 -0.00133 0.00000 -0.12513 -0.12605 0.18213 D8 -2.36080 -0.00088 0.00000 -0.11371 -0.11393 -2.47473 D9 2.27564 -0.00138 0.00000 -0.11806 -0.11891 2.15672 D10 -2.60654 0.00040 0.00000 0.01622 0.01695 -2.58959 D11 1.90538 0.00019 0.00000 0.01495 0.01565 1.92104 D12 0.00012 0.00000 0.00000 -0.00014 -0.00014 -0.00002 D13 -0.00034 0.00000 0.00000 0.00030 0.00030 -0.00004 D14 -1.77160 -0.00021 0.00000 -0.00096 -0.00100 -1.77260 D15 2.60631 -0.00040 0.00000 -0.01606 -0.01678 2.58953 D16 1.77124 0.00021 0.00000 0.00127 0.00130 1.77254 D17 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D18 -1.90529 -0.00019 0.00000 -0.01509 -0.01579 -1.92107 D19 1.12430 0.00014 0.00000 -0.01350 -0.01226 1.11204 D20 -0.98756 -0.00002 0.00000 -0.01670 -0.01530 -1.00286 D21 -3.11215 0.00023 0.00000 -0.01552 -0.01398 -3.12613 D22 3.10966 0.00011 0.00000 0.00201 0.00147 3.11113 D23 0.99780 -0.00005 0.00000 -0.00119 -0.00157 0.99623 D24 -1.12679 0.00020 0.00000 -0.00001 -0.00025 -1.12704 D25 -0.92440 -0.00003 0.00000 -0.00076 -0.00082 -0.92522 D26 -3.03626 -0.00019 0.00000 -0.00396 -0.00386 -3.04012 D27 1.12234 0.00006 0.00000 -0.00279 -0.00254 1.11979 D28 -3.10961 -0.00011 0.00000 -0.00203 -0.00149 -3.11110 D29 -0.99776 0.00005 0.00000 0.00118 0.00156 -0.99619 D30 1.12684 -0.00020 0.00000 0.00000 0.00024 1.12708 D31 0.92443 0.00003 0.00000 0.00076 0.00082 0.92525 D32 3.03628 0.00020 0.00000 0.00397 0.00387 3.04015 D33 -1.12231 -0.00006 0.00000 0.00279 0.00254 -1.11976 D34 -1.12429 -0.00014 0.00000 0.01351 0.01227 -1.11202 D35 0.98757 0.00002 0.00000 0.01672 0.01532 1.00289 D36 3.11217 -0.00023 0.00000 0.01554 0.01399 3.12616 D37 -0.30836 0.00134 0.00000 0.12534 0.12626 -0.18210 D38 2.36104 0.00088 0.00000 0.11351 0.11374 2.47478 D39 -2.27564 0.00138 0.00000 0.11810 0.11895 -2.15669 D40 1.73935 -0.00002 0.00000 -0.00017 0.00007 1.73942 D41 -1.15419 -0.00001 0.00000 0.00159 0.00196 -1.15223 D42 -0.09384 -0.00010 0.00000 -0.00188 -0.00185 -0.09570 D43 -2.98738 -0.00009 0.00000 -0.00011 0.00004 -2.98734 D44 -2.81013 -0.00011 0.00000 -0.00111 -0.00122 -2.81135 D45 0.57952 -0.00010 0.00000 0.00065 0.00067 0.58019 D46 1.21182 0.00013 0.00000 0.00200 0.00213 1.21395 D47 -2.96249 0.00009 0.00000 0.00159 0.00163 -2.96085 D48 -0.96286 0.00009 0.00000 0.00148 0.00155 -0.96131 D49 3.00615 0.00002 0.00000 -0.00108 -0.00100 3.00515 D50 -1.16816 -0.00001 0.00000 -0.00149 -0.00149 -1.16965 D51 0.83147 -0.00002 0.00000 -0.00160 -0.00158 0.82989 D52 -0.54886 0.00003 0.00000 -0.00103 -0.00095 -0.54981 D53 1.56002 0.00000 0.00000 -0.00144 -0.00144 1.55858 D54 -2.72354 0.00000 0.00000 -0.00154 -0.00153 -2.72507 D55 1.15418 0.00001 0.00000 -0.00160 -0.00197 1.15221 D56 -1.73945 0.00002 0.00000 0.00024 0.00000 -1.73945 D57 2.98730 0.00009 0.00000 0.00019 0.00004 2.98734 D58 0.09367 0.00010 0.00000 0.00203 0.00201 0.09568 D59 -0.57932 0.00010 0.00000 -0.00082 -0.00084 -0.58016 D60 2.81023 0.00011 0.00000 0.00102 0.00113 2.81136 D61 0.96283 -0.00009 0.00000 -0.00150 -0.00156 0.96127 D62 2.96245 -0.00009 0.00000 -0.00159 -0.00164 2.96081 D63 -1.21186 -0.00012 0.00000 -0.00200 -0.00213 -1.21398 D64 -0.83141 0.00001 0.00000 0.00151 0.00149 -0.82992 D65 1.16821 0.00001 0.00000 0.00141 0.00141 1.16962 D66 -3.00610 -0.00002 0.00000 0.00100 0.00092 -3.00518 D67 2.72332 0.00000 0.00000 0.00169 0.00168 2.72501 D68 -1.56024 0.00000 0.00000 0.00160 0.00160 -1.55864 D69 0.54863 -0.00003 0.00000 0.00119 0.00112 0.54975 D70 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00001 D71 2.89449 -0.00001 0.00000 -0.00177 -0.00189 2.89261 D72 -2.89459 0.00002 0.00000 0.00186 0.00198 -2.89260 D73 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D74 0.00011 0.00000 0.00000 -0.00008 -0.00008 0.00003 D75 -2.09781 0.00007 0.00000 0.00084 0.00089 -2.09692 D76 2.16670 0.00006 0.00000 0.00103 0.00106 2.16777 D77 -2.16648 -0.00006 0.00000 -0.00117 -0.00120 -2.16769 D78 2.01878 0.00001 0.00000 -0.00025 -0.00024 2.01854 D79 0.00011 0.00000 0.00000 -0.00006 -0.00006 0.00004 D80 2.09805 -0.00007 0.00000 -0.00100 -0.00105 2.09700 D81 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00004 D82 -2.01854 -0.00001 0.00000 0.00010 0.00009 -2.01845 Item Value Threshold Converged? Maximum Force 0.002358 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.360934 0.001800 NO RMS Displacement 0.055211 0.001200 NO Predicted change in Energy=-1.109771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580851 -0.000101 0.174463 2 8 0 1.784247 1.144427 -0.097522 3 6 0 0.716979 0.691863 -0.871666 4 6 0 0.716934 -0.691732 -0.871807 5 1 0 3.468328 -0.000056 -0.482169 6 1 0 2.878789 -0.000218 1.226915 7 1 0 0.388775 1.346557 -1.667298 8 1 0 0.388659 -1.346249 -1.667554 9 6 0 -1.109062 1.366765 0.359059 10 1 0 -0.971895 2.445690 0.306199 11 6 0 -1.109160 -1.366759 0.358828 12 1 0 -0.972059 -2.445684 0.305782 13 6 0 -0.786891 0.705803 1.530073 14 1 0 -0.320000 1.245208 2.350319 15 6 0 -0.786939 -0.706016 1.529952 16 1 0 -0.320090 -1.245594 2.350108 17 6 0 -2.115819 -0.778611 -0.607880 18 1 0 -1.944081 -1.171393 -1.619041 19 1 0 -3.113318 -1.139562 -0.321680 20 6 0 -2.115781 0.778851 -0.607729 21 1 0 -3.113251 1.139792 -0.321413 22 1 0 -1.944068 1.171821 -1.618821 23 8 0 1.784190 -1.144523 -0.097774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420738 0.000000 3 C 2.246601 1.393978 0.000000 4 C 2.246602 2.260565 1.383595 0.000000 5 H 1.103985 2.072178 2.863631 2.863635 0.000000 6 H 1.093811 2.064550 3.091349 3.091350 1.807906 7 H 3.163979 2.110070 1.081375 2.212491 3.563922 8 H 3.163992 3.258241 2.212495 1.081374 3.563950 9 C 3.939271 2.937540 2.303173 3.014415 4.850605 10 H 4.315235 3.074508 2.704731 3.752766 5.130183 11 C 3.939280 3.858253 3.014436 2.303203 4.850624 12 H 4.315239 4.544092 3.752790 2.704766 5.130205 13 C 3.698333 3.074445 2.833756 3.159687 4.759648 14 H 3.834068 3.229542 3.429680 3.899880 4.891329 15 C 3.698333 3.561433 3.159684 2.833775 4.759654 16 H 3.834076 4.016382 3.899882 3.429711 4.891347 17 C 4.824608 4.378248 3.202596 2.846347 5.639561 18 H 5.006355 4.645264 3.333397 2.805251 5.653202 19 H 5.828215 5.408604 4.281096 3.895385 6.681490 20 C 4.824618 3.950212 2.846359 3.202596 5.639569 21 H 5.828211 4.902615 3.895393 4.281090 6.681488 22 H 5.006411 4.026839 2.805311 3.333435 5.653256 23 O 1.420733 2.288950 2.260566 1.393981 2.072169 6 7 8 9 10 6 H 0.000000 7 H 4.048510 0.000000 8 H 4.048518 2.692807 0.000000 9 C 4.304041 2.519930 3.702806 0.000000 10 H 4.653810 2.637083 4.486158 1.088893 0.000000 11 C 4.304038 3.702848 2.519942 2.733524 3.815283 12 H 4.653796 4.486202 2.637113 3.815281 4.891374 13 C 3.745341 3.466401 3.977142 1.382728 2.135252 14 H 3.611838 4.080916 4.833337 2.145346 2.458567 15 C 3.745336 3.977155 3.466406 2.402326 3.386005 16 H 3.611835 4.833351 4.080939 3.378042 4.269425 17 C 5.377590 3.451333 2.778045 2.559525 3.541217 18 H 5.721118 3.432874 2.339788 3.324513 4.211293 19 H 6.292980 4.500682 3.757385 3.280567 4.223027 20 C 5.377601 2.778089 3.451304 1.514531 2.218578 21 H 6.292971 3.757439 4.500652 2.128693 2.585473 22 H 5.721174 2.339880 3.432880 2.155747 2.504708 23 O 2.064553 3.258231 2.110073 3.858260 4.544098 11 12 13 14 15 11 C 0.000000 12 H 1.088893 0.000000 13 C 2.402329 3.386007 0.000000 14 H 3.378044 4.269425 1.087082 0.000000 15 C 1.382729 2.135253 1.411819 2.167558 0.000000 16 H 2.145345 2.458566 2.167559 2.490801 1.087082 17 C 1.514531 2.218580 2.922392 4.008958 2.518237 18 H 2.155743 2.504713 3.844460 4.922745 3.386992 19 H 2.128699 2.585470 3.499518 4.541952 3.004754 20 C 2.559524 3.541218 2.518229 3.491756 2.922384 21 H 3.280535 4.222999 3.004713 3.866719 3.499470 22 H 3.324538 4.211322 3.386999 4.289178 3.844475 23 O 2.937576 3.074539 3.561468 4.016415 3.074489 16 17 18 19 20 16 H 0.000000 17 C 3.491762 0.000000 18 H 4.289172 1.098280 0.000000 19 H 3.866758 1.098727 1.746790 0.000000 20 C 4.008950 1.557462 2.203562 2.181103 0.000000 21 H 4.541898 2.181102 2.896960 2.279354 1.098727 22 H 4.922762 2.203562 2.343214 2.896931 1.098280 23 O 3.229603 3.950211 4.026783 4.902627 4.378264 21 22 23 21 H 0.000000 22 H 1.746792 0.000000 23 O 5.408608 4.645314 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 -2.588925 0.000001 0.211264 2 8 0 -1.800639 -1.144471 -0.084179 3 6 0 -0.756634 -0.691787 -0.889353 4 6 0 -0.756633 0.691808 -0.889341 5 1 0 -3.495346 -0.000001 -0.418961 6 1 0 -2.855755 -0.000008 1.272029 7 1 0 -0.451973 -1.346383 -1.694373 8 1 0 -0.451943 1.346423 -1.694334 9 6 0 1.104862 -1.366765 0.287014 10 1 0 0.966231 -2.445689 0.238095 11 6 0 1.104874 1.366759 0.287084 12 1 0 0.966239 2.445685 0.238216 13 6 0 0.817281 -0.705943 1.467077 14 1 0 0.374752 -1.245453 2.300651 15 6 0 0.817283 0.705876 1.467111 16 1 0 0.374763 1.245348 2.300714 17 6 0 2.082658 0.778750 -0.708902 18 1 0 1.881220 1.171638 -1.714526 19 1 0 3.088139 1.139701 -0.452147 20 6 0 2.082670 -0.778712 -0.708922 21 1 0 3.088146 -1.139653 -0.452132 22 1 0 1.881281 -1.171576 -1.714565 23 8 0 -1.800657 1.144479 -0.084178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521513 0.9973247 0.9260069 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 648.8385638310 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 -0.000025 0.001341 -0.000012 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577273 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268034 0.000002243 -0.001212041 2 8 -0.000930133 -0.000135447 0.000150735 3 6 0.000875572 -0.000323539 0.000323989 4 6 0.000879419 0.000323300 0.000325602 5 1 0.000594455 0.000000379 0.000268219 6 1 -0.000221146 -0.000000460 -0.000127900 7 1 -0.000073995 0.000008856 0.000055145 8 1 -0.000072774 -0.000008950 0.000054808 9 6 0.000036484 -0.000087149 0.000104074 10 1 0.000030788 0.000007332 0.000045369 11 6 0.000037142 0.000088278 0.000104045 12 1 0.000030784 -0.000007254 0.000045397 13 6 0.000059964 -0.000087163 -0.000110292 14 1 -0.000012169 -0.000005628 0.000012179 15 6 0.000058919 0.000086527 -0.000111469 16 1 -0.000012045 0.000005656 0.000012190 17 6 -0.000033232 -0.000070067 -0.000004074 18 1 0.000002372 -0.000018939 -0.000018456 19 1 -0.000008375 -0.000006278 -0.000022670 20 6 -0.000033686 0.000069822 -0.000004285 21 1 -0.000008300 0.000006320 -0.000023061 22 1 0.000002756 0.000018952 -0.000018326 23 8 -0.000934769 0.000133209 0.000150821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212041 RMS 0.000293335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905302 RMS 0.000148126 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 0.00021 0.00190 0.00411 0.00434 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25513 0.25782 0.25890 0.28657 Eigenvalues --- 0.29155 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31964 0.32745 0.33964 0.35270 0.35271 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39083 Eigenvalues --- 0.41527 0.41590 0.43839 Eigenvectors required to have negative eigenvalues: R8 R10 D10 D15 D38 1 0.56190 0.56185 -0.17449 0.17444 0.15636 D8 R6 D45 D59 D52 1 -0.15632 -0.12390 -0.11766 0.11765 0.11195 RFO step: Lambda0=5.401160502D-07 Lambda=-1.91043310D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151598 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68481 -0.00015 0.00000 -0.00031 -0.00031 2.68450 R2 2.08623 0.00032 0.00000 0.00094 0.00094 2.08717 R3 2.06700 -0.00018 0.00000 -0.00043 -0.00043 2.06657 R4 2.68480 -0.00014 0.00000 -0.00028 -0.00028 2.68451 R5 2.63424 -0.00090 0.00000 -0.00270 -0.00270 2.63154 R6 2.61461 -0.00030 0.00000 -0.00040 -0.00040 2.61422 R7 2.04350 -0.00001 0.00000 0.00002 0.00002 2.04352 R8 4.35237 -0.00004 0.00000 -0.00319 -0.00319 4.34917 R9 2.04350 -0.00001 0.00000 0.00002 0.00002 2.04352 R10 4.35242 -0.00004 0.00000 -0.00317 -0.00317 4.34925 R11 2.63424 -0.00091 0.00000 -0.00272 -0.00272 2.63153 R12 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R13 2.61298 -0.00010 0.00000 0.00010 0.00010 2.61308 R14 2.86205 0.00002 0.00000 0.00021 0.00021 2.86226 R15 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R16 2.61298 -0.00010 0.00000 0.00010 0.00010 2.61308 R17 2.86205 0.00002 0.00000 0.00021 0.00021 2.86226 R18 2.05429 0.00000 0.00000 0.00002 0.00002 2.05430 R19 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R20 2.05429 0.00000 0.00000 0.00002 0.00002 2.05430 R21 2.07545 0.00002 0.00000 0.00010 0.00010 2.07554 R22 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R23 2.94318 0.00002 0.00000 0.00035 0.00035 2.94353 R24 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R25 2.07545 0.00002 0.00000 0.00009 0.00009 2.07554 A1 1.91435 0.00036 0.00000 0.00369 0.00368 1.91803 A2 1.91454 -0.00027 0.00000 -0.00251 -0.00251 1.91203 A3 1.87321 0.00002 0.00000 0.00001 0.00000 1.87321 A4 1.93192 -0.00020 0.00000 -0.00227 -0.00227 1.92965 A5 1.91435 0.00036 0.00000 0.00369 0.00369 1.91803 A6 1.91455 -0.00027 0.00000 -0.00253 -0.00253 1.91202 A7 1.84841 -0.00020 0.00000 -0.00073 -0.00073 1.84768 A8 1.90153 0.00014 0.00000 0.00034 0.00034 1.90187 A9 2.03132 -0.00004 0.00000 0.00081 0.00081 2.03213 A10 1.78762 -0.00024 0.00000 -0.00138 -0.00138 1.78623 A11 2.22099 0.00001 0.00000 -0.00021 -0.00021 2.22078 A12 1.86822 0.00001 0.00000 0.00010 0.00010 1.86832 A13 1.54591 0.00000 0.00000 -0.00053 -0.00053 1.54539 A14 2.22100 0.00001 0.00000 -0.00021 -0.00021 2.22079 A15 1.86822 0.00001 0.00000 0.00009 0.00009 1.86830 A16 1.90153 0.00014 0.00000 0.00034 0.00034 1.90187 A17 1.54590 0.00000 0.00000 -0.00053 -0.00053 1.54536 A18 2.03132 -0.00005 0.00000 0.00082 0.00081 2.03214 A19 1.78762 -0.00024 0.00000 -0.00139 -0.00139 1.78624 A20 1.73608 0.00001 0.00000 -0.00012 -0.00012 1.73596 A21 1.69889 -0.00006 0.00000 0.00019 0.00019 1.69908 A22 1.64301 0.00004 0.00000 0.00072 0.00072 1.64373 A23 2.07762 -0.00002 0.00000 -0.00055 -0.00055 2.07707 A24 2.02347 -0.00002 0.00000 0.00020 0.00020 2.02367 A25 2.10589 0.00005 0.00000 0.00003 0.00003 2.10592 A26 1.73609 0.00001 0.00000 -0.00011 -0.00011 1.73598 A27 1.69888 -0.00006 0.00000 0.00018 0.00018 1.69906 A28 1.64298 0.00004 0.00000 0.00072 0.00072 1.64370 A29 2.07762 -0.00002 0.00000 -0.00055 -0.00055 2.07707 A30 2.02347 -0.00002 0.00000 0.00020 0.00020 2.02367 A31 2.10590 0.00005 0.00000 0.00004 0.00004 2.10593 A32 2.09658 0.00001 0.00000 0.00020 0.00020 2.09678 A33 2.06910 0.00000 0.00000 -0.00019 -0.00019 2.06891 A34 2.09010 -0.00001 0.00000 0.00020 0.00020 2.09030 A35 2.06910 0.00000 0.00000 -0.00019 -0.00019 2.06891 A36 2.09658 0.00001 0.00000 0.00019 0.00019 2.09677 A37 2.09010 -0.00001 0.00000 0.00020 0.00020 2.09030 A38 1.92287 0.00001 0.00000 -0.00006 -0.00006 1.92281 A39 1.88556 0.00003 0.00000 0.00038 0.00038 1.88594 A40 1.96954 -0.00005 0.00000 -0.00038 -0.00038 1.96916 A41 1.83827 -0.00002 0.00000 -0.00003 -0.00003 1.83823 A42 1.93662 0.00002 0.00000 0.00010 0.00010 1.93672 A43 1.90553 0.00001 0.00000 0.00003 0.00003 1.90555 A44 1.96954 -0.00005 0.00000 -0.00038 -0.00038 1.96916 A45 1.88555 0.00003 0.00000 0.00038 0.00038 1.88593 A46 1.92287 0.00001 0.00000 -0.00006 -0.00006 1.92281 A47 1.90552 0.00001 0.00000 0.00003 0.00003 1.90555 A48 1.93662 0.00002 0.00000 0.00010 0.00010 1.93672 A49 1.83827 -0.00002 0.00000 -0.00003 -0.00003 1.83824 A50 1.84841 -0.00020 0.00000 -0.00073 -0.00073 1.84768 D1 1.78543 0.00034 0.00000 0.00435 0.00436 1.78978 D2 -2.37233 0.00016 0.00000 0.00229 0.00228 -2.37005 D3 -0.29328 -0.00031 0.00000 -0.00213 -0.00213 -0.29541 D4 0.29327 0.00031 0.00000 0.00216 0.00216 0.29543 D5 -1.78544 -0.00034 0.00000 -0.00432 -0.00432 -1.78976 D6 2.37231 -0.00016 0.00000 -0.00224 -0.00224 2.37007 D7 0.18213 0.00019 0.00000 0.00129 0.00129 0.18342 D8 -2.47473 0.00001 0.00000 -0.00022 -0.00022 -2.47495 D9 2.15672 0.00015 0.00000 0.00088 0.00088 2.15761 D10 -2.58959 -0.00019 0.00000 -0.00208 -0.00208 -2.59167 D11 1.92104 -0.00021 0.00000 -0.00134 -0.00134 1.91970 D12 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D13 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D14 -1.77260 -0.00001 0.00000 0.00077 0.00077 -1.77183 D15 2.58953 0.00019 0.00000 0.00217 0.00217 2.59170 D16 1.77254 0.00001 0.00000 -0.00069 -0.00069 1.77185 D17 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D18 -1.92107 0.00021 0.00000 0.00144 0.00144 -1.91963 D19 1.11204 -0.00007 0.00000 -0.00031 -0.00031 1.11173 D20 -1.00286 -0.00003 0.00000 0.00024 0.00024 -1.00262 D21 -3.12613 -0.00009 0.00000 0.00004 0.00004 -3.12609 D22 3.11113 -0.00002 0.00000 -0.00050 -0.00050 3.11063 D23 0.99623 0.00002 0.00000 0.00005 0.00005 0.99627 D24 -1.12704 -0.00003 0.00000 -0.00016 -0.00016 -1.12720 D25 -0.92522 -0.00001 0.00000 -0.00091 -0.00091 -0.92612 D26 -3.04012 0.00003 0.00000 -0.00036 -0.00036 -3.04048 D27 1.11979 -0.00002 0.00000 -0.00056 -0.00056 1.11923 D28 -3.11110 0.00002 0.00000 0.00042 0.00042 -3.11068 D29 -0.99619 -0.00002 0.00000 -0.00013 -0.00013 -0.99633 D30 1.12708 0.00003 0.00000 0.00007 0.00007 1.12715 D31 0.92525 0.00001 0.00000 0.00083 0.00083 0.92607 D32 3.04015 -0.00003 0.00000 0.00027 0.00027 3.04043 D33 -1.11976 0.00002 0.00000 0.00048 0.00048 -1.11928 D34 -1.11202 0.00007 0.00000 0.00023 0.00023 -1.11179 D35 1.00289 0.00003 0.00000 -0.00032 -0.00032 1.00257 D36 3.12616 0.00009 0.00000 -0.00012 -0.00012 3.12604 D37 -0.18210 -0.00019 0.00000 -0.00137 -0.00137 -0.18347 D38 2.47478 -0.00001 0.00000 0.00016 0.00016 2.47494 D39 -2.15669 -0.00015 0.00000 -0.00096 -0.00096 -2.15764 D40 1.73942 -0.00002 0.00000 0.00113 0.00113 1.74055 D41 -1.15223 -0.00003 0.00000 0.00016 0.00016 -1.15207 D42 -0.09570 0.00002 0.00000 0.00131 0.00131 -0.09439 D43 -2.98734 0.00001 0.00000 0.00034 0.00034 -2.98701 D44 -2.81135 0.00001 0.00000 0.00211 0.00211 -2.80924 D45 0.58019 0.00000 0.00000 0.00114 0.00114 0.58132 D46 1.21395 -0.00002 0.00000 -0.00037 -0.00037 1.21358 D47 -2.96085 -0.00002 0.00000 -0.00031 -0.00031 -2.96116 D48 -0.96131 -0.00002 0.00000 -0.00018 -0.00018 -0.96149 D49 3.00515 0.00000 0.00000 -0.00010 -0.00010 3.00505 D50 -1.16965 0.00001 0.00000 -0.00004 -0.00004 -1.16969 D51 0.82989 0.00001 0.00000 0.00010 0.00010 0.82999 D52 -0.54981 0.00002 0.00000 -0.00105 -0.00105 -0.55085 D53 1.55858 0.00002 0.00000 -0.00099 -0.00099 1.55759 D54 -2.72507 0.00002 0.00000 -0.00085 -0.00085 -2.72592 D55 1.15221 0.00003 0.00000 -0.00016 -0.00016 1.15205 D56 -1.73945 0.00002 0.00000 -0.00112 -0.00112 -1.74057 D57 2.98734 -0.00001 0.00000 -0.00034 -0.00034 2.98699 D58 0.09568 -0.00002 0.00000 -0.00130 -0.00130 0.09438 D59 -0.58016 0.00000 0.00000 -0.00114 -0.00114 -0.58130 D60 2.81136 -0.00001 0.00000 -0.00210 -0.00210 2.80927 D61 0.96127 0.00002 0.00000 0.00016 0.00016 0.96143 D62 2.96081 0.00002 0.00000 0.00029 0.00029 2.96111 D63 -1.21398 0.00002 0.00000 0.00035 0.00035 -1.21364 D64 -0.82992 -0.00001 0.00000 -0.00012 -0.00012 -0.83004 D65 1.16962 -0.00001 0.00000 0.00001 0.00001 1.16963 D66 -3.00518 0.00000 0.00000 0.00007 0.00007 -3.00511 D67 2.72501 -0.00002 0.00000 0.00082 0.00082 2.72583 D68 -1.55864 -0.00002 0.00000 0.00096 0.00096 -1.55768 D69 0.54975 -0.00001 0.00000 0.00101 0.00101 0.55076 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D71 2.89261 0.00001 0.00000 0.00096 0.00096 2.89357 D72 -2.89260 -0.00001 0.00000 -0.00096 -0.00096 -2.89356 D73 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D74 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D75 -2.09692 -0.00001 0.00000 -0.00023 -0.00023 -2.09715 D76 2.16777 -0.00001 0.00000 -0.00026 -0.00026 2.16750 D77 -2.16769 0.00001 0.00000 0.00031 0.00031 -2.16738 D78 2.01854 0.00000 0.00000 0.00006 0.00006 2.01859 D79 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D80 2.09700 0.00001 0.00000 0.00027 0.00027 2.09728 D81 0.00004 0.00000 0.00000 0.00002 0.00002 0.00007 D82 -2.01845 0.00000 0.00000 -0.00001 -0.00001 -2.01847 Item Value Threshold Converged? Maximum Force 0.000905 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011313 0.001800 NO RMS Displacement 0.001516 0.001200 NO Predicted change in Energy=-9.282232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578790 -0.000070 0.173473 2 8 0 1.781961 1.144320 -0.097587 3 6 0 0.716748 0.691741 -0.871982 4 6 0 0.716723 -0.691642 -0.872090 5 1 0 3.470553 -0.000055 -0.478168 6 1 0 2.872802 -0.000152 1.226791 7 1 0 0.387650 1.346234 -1.667424 8 1 0 0.387598 -1.346006 -1.667626 9 6 0 -1.107520 1.366367 0.358366 10 1 0 -0.969889 2.445278 0.305754 11 6 0 -1.107648 -1.366372 0.358121 12 1 0 -0.970111 -2.445285 0.305317 13 6 0 -0.785197 0.705597 1.529510 14 1 0 -0.319059 1.245185 2.350074 15 6 0 -0.785267 -0.705839 1.529382 16 1 0 -0.319185 -1.245620 2.349851 17 6 0 -2.115514 -0.778695 -0.607788 18 1 0 -1.944510 -1.171588 -1.619086 19 1 0 -3.112783 -1.139676 -0.320840 20 6 0 -2.115474 0.778954 -0.607615 21 1 0 -3.112705 1.139924 -0.320521 22 1 0 -1.944513 1.172061 -1.618837 23 8 0 1.781888 -1.144383 -0.097734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420577 0.000000 3 C 2.244723 1.392550 0.000000 4 C 2.244720 2.259500 1.383383 0.000000 5 H 1.104480 2.075037 2.866551 2.866539 0.000000 6 H 1.093581 2.062457 3.087416 3.087415 1.806706 7 H 3.162678 2.109327 1.081386 2.212190 3.568069 8 H 3.162675 3.257452 2.212194 1.081385 3.568053 9 C 3.935761 2.933649 2.301484 3.012853 4.850324 10 H 4.311652 3.070481 2.703090 3.751299 5.129494 11 C 3.935823 3.855008 3.012873 2.301524 4.850374 12 H 4.311746 4.541090 3.751328 2.703139 5.129571 13 C 3.695025 3.070866 2.832524 3.158436 4.758163 14 H 3.832203 3.227306 3.429408 3.899549 4.889860 15 C 3.695061 3.558199 3.158454 2.832533 4.758192 16 H 3.832268 4.014546 3.899582 3.429417 4.889912 17 C 4.822149 4.375912 3.202138 2.845875 5.641563 18 H 5.004595 4.643811 3.333535 2.805444 5.656597 19 H 5.825552 5.406015 4.280555 3.894834 6.683098 20 C 4.822146 3.947609 2.845870 3.202178 5.641570 21 H 5.825524 4.899742 3.894828 4.280582 6.683089 22 H 5.004651 4.025118 2.805496 3.333646 5.656670 23 O 1.420583 2.288703 2.259499 1.392543 2.075043 6 7 8 9 10 6 H 0.000000 7 H 4.045395 0.000000 8 H 4.045393 2.692240 0.000000 9 C 4.297034 2.517888 3.700944 0.000000 10 H 4.647011 2.635193 4.484510 1.088925 0.000000 11 C 4.297107 3.700944 2.517902 2.732739 3.814498 12 H 4.647125 4.484511 2.635203 3.814497 4.890563 13 C 3.737737 3.465021 3.975701 1.382783 2.134989 14 H 3.605636 4.080434 4.832758 2.145520 2.458261 15 C 3.737783 3.975715 3.465009 2.401909 3.385394 16 H 3.605723 4.832787 4.080410 3.377864 4.269013 17 C 5.371695 3.450215 2.776810 2.559453 3.541330 18 H 5.716447 3.432308 2.339126 3.324467 4.211486 19 H 6.286566 4.499563 3.756205 3.280648 4.223329 20 C 5.371680 2.776802 3.450283 1.514644 2.218838 21 H 6.286512 3.756221 4.499629 2.129068 2.586083 22 H 5.716485 2.339162 3.432460 2.155839 2.504999 23 O 2.062456 3.257453 2.109326 3.854941 4.541007 11 12 13 14 15 11 C 0.000000 12 H 1.088925 0.000000 13 C 2.401912 3.385395 0.000000 14 H 3.377866 4.269012 1.087090 0.000000 15 C 1.382781 2.134988 1.411436 2.167344 0.000000 16 H 2.145517 2.458256 2.167343 2.490805 1.087090 17 C 1.514642 2.218836 2.922484 4.009026 2.518405 18 H 2.155835 2.505012 3.844670 4.923120 3.387273 19 H 2.129072 2.586065 3.499498 4.541612 3.004808 20 C 2.559450 3.541330 2.518397 3.491762 2.922469 21 H 3.280598 4.223281 3.004754 3.866214 3.499421 22 H 3.324507 4.211534 3.387283 4.289487 3.844690 23 O 2.933684 3.070553 3.558128 4.014446 3.070849 16 17 18 19 20 16 H 0.000000 17 C 3.491769 0.000000 18 H 4.289478 1.098330 0.000000 19 H 3.866266 1.098723 1.746803 0.000000 20 C 4.009011 1.557650 2.203841 2.181286 0.000000 21 H 4.541526 2.181286 2.897246 2.279599 1.098723 22 H 4.923145 2.203839 2.343649 2.897201 1.098330 23 O 3.227295 3.947611 4.025083 4.899756 4.375915 21 22 23 21 H 0.000000 22 H 1.746805 0.000000 23 O 5.405990 4.643891 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 -2.587051 0.000008 0.209869 2 8 0 -1.798457 -1.144349 -0.084421 3 6 0 -0.756325 -0.691699 -0.889570 4 6 0 -0.756330 0.691684 -0.889591 5 1 0 -3.497466 0.000014 -0.415448 6 1 0 -2.850172 0.000018 1.271324 7 1 0 -0.450588 -1.346136 -1.694326 8 1 0 -0.450594 1.346104 -1.694360 9 6 0 1.103113 -1.366363 0.286928 10 1 0 0.964025 -2.445273 0.238291 11 6 0 1.103181 1.366376 0.286852 12 1 0 0.964140 2.445289 0.238155 13 6 0 0.815121 -0.705673 1.467028 14 1 0 0.373159 -1.245322 2.300823 15 6 0 0.815160 0.705764 1.466987 16 1 0 0.373231 1.245483 2.300754 17 6 0 2.082417 0.778780 -0.708120 18 1 0 1.881941 1.171733 -1.713967 19 1 0 3.087635 1.139764 -0.450400 20 6 0 2.082412 -0.778869 -0.708044 21 1 0 3.087609 -1.139835 -0.450221 22 1 0 1.881996 -1.171916 -1.713865 23 8 0 -1.798432 1.144354 -0.084427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528251 0.9986179 0.9271236 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 649.0793215567 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 0.000022 0.000180 0.000005 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585941 A.U. after 8 cycles NFock= 8 Conv=0.85D-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 0.000130348 -0.000001903 0.000116276 2 8 0.000009188 -0.000045165 0.000094537 3 6 -0.000102178 -0.000033980 -0.000144639 4 6 -0.000104871 0.000033868 -0.000144650 5 1 -0.000016974 -0.000000217 -0.000028925 6 1 0.000031287 0.000000193 0.000027703 7 1 -0.000013716 -0.000009911 -0.000008948 8 1 -0.000014204 0.000009821 -0.000008827 9 6 0.000005558 0.000012802 0.000013262 10 1 -0.000009581 0.000001940 0.000013361 11 6 0.000006021 -0.000012887 0.000013444 12 1 -0.000009507 -0.000001940 0.000013324 13 6 -0.000004121 0.000019922 -0.000002345 14 1 0.000020346 -0.000002621 -0.000012998 15 6 -0.000004187 -0.000019911 -0.000002423 16 1 0.000020229 0.000002486 -0.000012899 17 6 0.000015308 -0.000007160 -0.000009866 18 1 0.000003105 0.000004302 0.000001382 19 1 0.000003157 -0.000005251 -0.000001295 20 6 0.000015682 0.000007410 -0.000009861 21 1 0.000003120 0.000005268 -0.000001408 22 1 0.000003156 -0.000004288 0.000001349 23 8 0.000012834 0.000047224 0.000094445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144650 RMS 0.000042787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136968 RMS 0.000025607 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 --- -0.03908 0.00021 0.00190 0.00411 0.00503 Eigenvalues --- 0.01344 0.01456 0.01498 0.01622 0.02269 Eigenvalues --- 0.02369 0.02528 0.02899 0.03179 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05168 Eigenvalues --- 0.05189 0.05478 0.06952 0.07199 0.07482 Eigenvalues --- 0.07503 0.07955 0.08524 0.09082 0.09436 Eigenvalues --- 0.09617 0.10322 0.10657 0.10958 0.11810 Eigenvalues --- 0.11868 0.12628 0.14564 0.18600 0.18974 Eigenvalues --- 0.23121 0.25498 0.25800 0.25890 0.28659 Eigenvalues --- 0.29150 0.29885 0.30415 0.31510 0.31907 Eigenvalues --- 0.31952 0.32783 0.34005 0.35271 0.35274 Eigenvalues --- 0.35972 0.36064 0.38079 0.38792 0.39381 Eigenvalues --- 0.41528 0.41570 0.43838 Eigenvectors required to have negative eigenvalues: R8 R10 D10 D15 D38 1 -0.56688 -0.56688 0.16824 -0.16814 -0.15435 D8 R6 D59 D45 D16 1 0.15425 0.12106 -0.11643 0.11643 0.11421 RFO step: Lambda0=1.802629192D-10 Lambda=-7.40659920D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045849 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68450 0.00004 0.00000 -0.00001 -0.00001 2.68449 R2 2.08717 0.00000 0.00000 0.00003 0.00003 2.08720 R3 2.06657 0.00003 0.00000 0.00005 0.00005 2.06662 R4 2.68451 0.00004 0.00000 -0.00001 -0.00001 2.68450 R5 2.63154 0.00014 0.00000 0.00049 0.00049 2.63202 R6 2.61422 -0.00007 0.00000 -0.00009 -0.00009 2.61413 R7 2.04352 0.00001 0.00000 0.00001 0.00001 2.04353 R8 4.34917 -0.00002 0.00000 -0.00047 -0.00047 4.34871 R9 2.04352 0.00001 0.00000 0.00000 0.00000 2.04352 R10 4.34925 -0.00002 0.00000 -0.00028 -0.00028 4.34897 R11 2.63153 0.00014 0.00000 0.00046 0.00046 2.63199 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 2.61308 -0.00001 0.00000 -0.00003 -0.00003 2.61305 R14 2.86226 0.00000 0.00000 -0.00002 -0.00002 2.86224 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.61308 -0.00001 0.00000 -0.00004 -0.00004 2.61304 R17 2.86226 0.00000 0.00000 -0.00003 -0.00003 2.86223 R18 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R19 2.66723 0.00001 0.00000 0.00004 0.00004 2.66726 R20 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R21 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R22 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94353 0.00003 0.00000 0.00004 0.00004 2.94357 R24 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R25 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 A1 1.91803 0.00001 0.00000 -0.00005 -0.00005 1.91798 A2 1.91203 0.00004 0.00000 0.00017 0.00017 1.91220 A3 1.87321 -0.00010 0.00000 -0.00039 -0.00039 1.87282 A4 1.92965 0.00000 0.00000 0.00015 0.00015 1.92980 A5 1.91803 0.00001 0.00000 -0.00005 -0.00005 1.91798 A6 1.91202 0.00004 0.00000 0.00016 0.00016 1.91218 A7 1.84768 0.00008 0.00000 0.00001 0.00001 1.84770 A8 1.90187 -0.00002 0.00000 -0.00017 -0.00017 1.90169 A9 2.03213 0.00003 0.00000 0.00024 0.00024 2.03237 A10 1.78623 -0.00004 0.00000 -0.00075 -0.00075 1.78549 A11 2.22078 0.00000 0.00000 0.00015 0.00015 2.22093 A12 1.86832 0.00001 0.00000 0.00006 0.00006 1.86838 A13 1.54539 0.00001 0.00000 0.00024 0.00024 1.54563 A14 2.22079 0.00000 0.00000 0.00018 0.00018 2.22097 A15 1.86830 0.00001 0.00000 0.00002 0.00002 1.86833 A16 1.90187 -0.00002 0.00000 -0.00017 -0.00017 1.90170 A17 1.54536 0.00001 0.00000 0.00015 0.00015 1.54552 A18 2.03214 0.00003 0.00000 0.00026 0.00026 2.03239 A19 1.78624 -0.00004 0.00000 -0.00071 -0.00071 1.78553 A20 1.73596 0.00001 0.00000 0.00009 0.00009 1.73605 A21 1.69908 -0.00002 0.00000 -0.00021 -0.00021 1.69887 A22 1.64373 -0.00001 0.00000 0.00013 0.00013 1.64386 A23 2.07707 -0.00001 0.00000 -0.00008 -0.00008 2.07699 A24 2.02367 0.00001 0.00000 0.00006 0.00006 2.02373 A25 2.10592 0.00001 0.00000 0.00003 0.00003 2.10595 A26 1.73598 0.00001 0.00000 0.00011 0.00011 1.73609 A27 1.69906 -0.00002 0.00000 -0.00028 -0.00028 1.69878 A28 1.64370 -0.00001 0.00000 0.00005 0.00005 1.64376 A29 2.07707 -0.00001 0.00000 -0.00008 -0.00008 2.07699 A30 2.02367 0.00001 0.00000 0.00005 0.00005 2.02372 A31 2.10593 0.00001 0.00000 0.00009 0.00009 2.10602 A32 2.09678 -0.00001 0.00000 -0.00005 -0.00005 2.09672 A33 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A34 2.09030 0.00000 0.00000 -0.00002 -0.00002 2.09028 A35 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 A36 2.09677 -0.00001 0.00000 -0.00006 -0.00006 2.09671 A37 2.09030 0.00000 0.00000 -0.00002 -0.00002 2.09028 A38 1.92281 0.00000 0.00000 -0.00002 -0.00002 1.92278 A39 1.88594 0.00000 0.00000 0.00002 0.00002 1.88596 A40 1.96916 0.00000 0.00000 0.00000 0.00000 1.96916 A41 1.83823 0.00000 0.00000 0.00000 0.00000 1.83824 A42 1.93672 0.00000 0.00000 -0.00001 -0.00001 1.93671 A43 1.90555 0.00000 0.00000 0.00001 0.00001 1.90556 A44 1.96916 0.00000 0.00000 0.00000 0.00000 1.96916 A45 1.88593 0.00000 0.00000 0.00000 0.00000 1.88593 A46 1.92281 0.00000 0.00000 -0.00001 -0.00001 1.92280 A47 1.90555 0.00000 0.00000 0.00001 0.00001 1.90556 A48 1.93672 0.00000 0.00000 -0.00002 -0.00002 1.93670 A49 1.83824 0.00000 0.00000 0.00002 0.00002 1.83826 A50 1.84768 0.00008 0.00000 0.00001 0.00001 1.84769 D1 1.78978 -0.00004 0.00000 -0.00226 -0.00226 1.78752 D2 -2.37005 -0.00001 0.00000 -0.00200 -0.00200 -2.37204 D3 -0.29541 0.00001 0.00000 -0.00194 -0.00194 -0.29735 D4 0.29543 -0.00001 0.00000 0.00200 0.00200 0.29743 D5 -1.78976 0.00004 0.00000 0.00232 0.00232 -1.78745 D6 2.37007 0.00000 0.00000 0.00206 0.00206 2.37213 D7 0.18342 0.00001 0.00000 0.00117 0.00117 0.18458 D8 -2.47495 -0.00001 0.00000 0.00077 0.00077 -2.47418 D9 2.15761 -0.00001 0.00000 0.00082 0.00082 2.15843 D10 -2.59167 -0.00002 0.00000 -0.00049 -0.00049 -2.59216 D11 1.91970 -0.00005 0.00000 -0.00079 -0.00079 1.91890 D12 0.00003 0.00000 0.00000 0.00009 0.00009 0.00013 D13 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D14 -1.77183 -0.00002 0.00000 -0.00033 -0.00033 -1.77216 D15 2.59170 0.00002 0.00000 0.00056 0.00056 2.59225 D16 1.77185 0.00002 0.00000 0.00042 0.00042 1.77227 D17 0.00003 0.00000 0.00000 0.00012 0.00012 0.00015 D18 -1.91963 0.00005 0.00000 0.00100 0.00100 -1.91863 D19 1.11173 0.00003 0.00000 0.00036 0.00036 1.11209 D20 -1.00262 0.00004 0.00000 0.00048 0.00048 -1.00214 D21 -3.12609 0.00003 0.00000 0.00046 0.00046 -3.12564 D22 3.11063 -0.00001 0.00000 -0.00014 -0.00014 3.11049 D23 0.99627 0.00000 0.00000 -0.00002 -0.00002 0.99626 D24 -1.12720 0.00000 0.00000 -0.00004 -0.00004 -1.12724 D25 -0.92612 -0.00001 0.00000 0.00012 0.00012 -0.92600 D26 -3.04048 0.00000 0.00000 0.00024 0.00024 -3.04024 D27 1.11923 0.00000 0.00000 0.00022 0.00022 1.11946 D28 -3.11068 0.00001 0.00000 -0.00006 -0.00006 -3.11074 D29 -0.99633 0.00000 0.00000 -0.00019 -0.00019 -0.99652 D30 1.12715 0.00000 0.00000 -0.00014 -0.00014 1.12702 D31 0.92607 0.00001 0.00000 -0.00031 -0.00031 0.92576 D32 3.04043 0.00000 0.00000 -0.00044 -0.00044 3.03998 D33 -1.11928 0.00000 0.00000 -0.00039 -0.00039 -1.11967 D34 -1.11179 -0.00003 0.00000 -0.00055 -0.00055 -1.11234 D35 1.00257 -0.00004 0.00000 -0.00068 -0.00068 1.00188 D36 3.12604 -0.00003 0.00000 -0.00063 -0.00063 3.12541 D37 -0.18347 0.00000 0.00000 -0.00131 -0.00131 -0.18478 D38 2.47494 0.00001 0.00000 -0.00081 -0.00081 2.47413 D39 -2.15764 0.00001 0.00000 -0.00094 -0.00094 -2.15858 D40 1.74055 0.00000 0.00000 -0.00043 -0.00043 1.74013 D41 -1.15207 0.00001 0.00000 -0.00013 -0.00013 -1.15219 D42 -0.09439 -0.00001 0.00000 -0.00037 -0.00037 -0.09476 D43 -2.98701 0.00000 0.00000 -0.00007 -0.00007 -2.98708 D44 -2.80924 -0.00002 0.00000 -0.00040 -0.00040 -2.80964 D45 0.58132 -0.00001 0.00000 -0.00010 -0.00010 0.58122 D46 1.21358 -0.00001 0.00000 -0.00020 -0.00020 1.21338 D47 -2.96116 -0.00001 0.00000 -0.00019 -0.00019 -2.96135 D48 -0.96149 -0.00001 0.00000 -0.00017 -0.00017 -0.96166 D49 3.00505 0.00000 0.00000 -0.00003 -0.00003 3.00502 D50 -1.16969 0.00000 0.00000 -0.00002 -0.00002 -1.16971 D51 0.82999 0.00000 0.00000 0.00000 0.00000 0.82999 D52 -0.55085 0.00001 0.00000 -0.00004 -0.00004 -0.55089 D53 1.55759 0.00001 0.00000 -0.00002 -0.00002 1.55756 D54 -2.72592 0.00001 0.00000 -0.00001 -0.00001 -2.72593 D55 1.15205 -0.00001 0.00000 0.00009 0.00009 1.15214 D56 -1.74057 0.00000 0.00000 0.00040 0.00040 -1.74017 D57 2.98699 0.00000 0.00000 0.00002 0.00002 2.98702 D58 0.09438 0.00001 0.00000 0.00033 0.00033 0.09471 D59 -0.58130 0.00001 0.00000 0.00018 0.00018 -0.58112 D60 2.80927 0.00002 0.00000 0.00049 0.00049 2.80975 D61 0.96143 0.00001 0.00000 -0.00006 -0.00006 0.96138 D62 2.96111 0.00001 0.00000 -0.00005 -0.00005 2.96106 D63 -1.21364 0.00001 0.00000 -0.00002 -0.00002 -1.21366 D64 -0.83004 0.00000 0.00000 -0.00022 -0.00022 -0.83026 D65 1.16963 0.00000 0.00000 -0.00021 -0.00021 1.16942 D66 -3.00511 0.00000 0.00000 -0.00018 -0.00018 -3.00529 D67 2.72583 -0.00001 0.00000 -0.00033 -0.00033 2.72549 D68 -1.55768 -0.00001 0.00000 -0.00033 -0.00033 -1.55801 D69 0.55076 -0.00001 0.00000 -0.00030 -0.00030 0.55046 D70 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D71 2.89357 -0.00001 0.00000 -0.00029 -0.00029 2.89328 D72 -2.89356 0.00001 0.00000 0.00033 0.00033 -2.89323 D73 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D74 0.00006 0.00000 0.00000 0.00022 0.00022 0.00028 D75 -2.09715 0.00000 0.00000 0.00021 0.00021 -2.09694 D76 2.16750 0.00000 0.00000 0.00019 0.00019 2.16770 D77 -2.16738 0.00000 0.00000 0.00026 0.00026 -2.16713 D78 2.01859 0.00000 0.00000 0.00025 0.00025 2.01884 D79 0.00006 0.00000 0.00000 0.00023 0.00023 0.00030 D80 2.09728 0.00000 0.00000 0.00025 0.00025 2.09753 D81 0.00007 0.00000 0.00000 0.00025 0.00025 0.00031 D82 -2.01847 0.00000 0.00000 0.00023 0.00023 -2.01823 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002546 0.001800 NO RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-3.702504D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578656 0.000001 0.173951 2 8 0 1.781335 1.144191 -0.096464 3 6 0 0.716578 0.691671 -0.871981 4 6 0 0.716608 -0.691667 -0.872008 5 1 0 3.469571 -0.000042 -0.478880 6 1 0 2.873910 0.000016 1.226947 7 1 0 0.387838 1.346232 -1.667519 8 1 0 0.387883 -1.346249 -1.667532 9 6 0 -1.107474 1.366365 0.358187 10 1 0 -0.969824 2.445276 0.305649 11 6 0 -1.107741 -1.366399 0.357959 12 1 0 -0.970269 -2.445324 0.305237 13 6 0 -0.784921 0.705583 1.529241 14 1 0 -0.318306 1.245127 2.349555 15 6 0 -0.785078 -0.705872 1.529120 16 1 0 -0.318593 -1.245655 2.349350 17 6 0 -2.115585 -0.778680 -0.607927 18 1 0 -1.944501 -1.171477 -1.619242 19 1 0 -3.112860 -1.139717 -0.321072 20 6 0 -2.115586 0.778993 -0.607640 21 1 0 -3.112771 1.139925 -0.320339 22 1 0 -1.944802 1.172153 -1.618862 23 8 0 1.781271 -1.144172 -0.096387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420569 0.000000 3 C 2.244931 1.392807 0.000000 4 C 2.244919 2.259533 1.383338 0.000000 5 H 1.104499 2.075007 2.865653 2.865606 0.000000 6 H 1.093606 2.062588 3.088359 3.088363 1.806836 7 H 3.162757 2.109708 1.081388 2.212229 3.566846 8 H 3.162742 3.257646 2.212252 1.081386 3.566786 9 C 3.935537 2.932795 2.301237 3.012665 4.849442 10 H 4.311429 3.069754 2.702942 3.751178 5.128673 11 C 3.935789 3.854390 3.012729 2.301375 4.849640 12 H 4.311812 4.540629 3.751270 2.703104 5.128979 13 C 3.694362 3.069359 2.832059 3.157989 4.757222 14 H 3.830925 3.225165 3.428642 3.898805 4.888610 15 C 3.694516 3.556927 3.158065 2.832079 4.757341 16 H 3.831198 4.012863 3.898946 3.428657 4.888826 17 C 4.822196 4.375502 3.201999 2.845808 5.640646 18 H 5.004684 4.643602 3.333326 2.805366 5.655516 19 H 5.825578 5.405537 4.280429 3.894753 6.682227 20 C 4.822201 3.947235 2.845813 3.202195 5.640696 21 H 5.825469 4.899225 3.894759 4.280561 6.682206 22 H 5.004977 4.025243 2.805644 3.333874 5.655885 23 O 1.420577 2.288363 2.259521 1.392787 2.075016 6 7 8 9 10 6 H 0.000000 7 H 4.046082 0.000000 8 H 4.046080 2.692481 0.000000 9 C 4.298031 2.517905 3.701068 0.000000 10 H 4.647835 2.635248 4.484693 1.088925 0.000000 11 C 4.298345 3.701037 2.517918 2.732763 3.814527 12 H 4.648327 4.484653 2.635215 3.814525 4.890600 13 C 3.738482 3.464833 3.975530 1.382765 2.134923 14 H 3.605661 4.079919 4.832279 2.145467 2.458126 15 C 3.738686 3.975595 3.464751 2.401913 3.385372 16 H 3.606045 4.832406 4.079775 3.377826 4.268932 17 C 5.372912 3.450378 2.777093 2.559468 3.541367 18 H 5.717541 3.432345 2.339422 3.324377 4.211426 19 H 6.287826 4.499749 3.756436 3.280763 4.223453 20 C 5.372856 2.777091 3.450707 1.514634 2.218866 21 H 6.287593 3.756556 4.500063 2.129057 2.586121 22 H 5.717737 2.339632 3.433094 2.155820 2.505029 23 O 2.062580 3.257640 2.109706 3.854125 4.540296 11 12 13 14 15 11 C 0.000000 12 H 1.088925 0.000000 13 C 2.401921 3.385374 0.000000 14 H 3.377829 4.268925 1.087084 0.000000 15 C 1.382760 2.134919 1.411455 2.167345 0.000000 16 H 2.145453 2.458106 2.167342 2.490782 1.087084 17 C 1.514628 2.218856 2.922531 4.009077 2.518436 18 H 2.155803 2.505082 3.844598 4.922991 3.387217 19 H 2.129077 2.586033 3.499727 4.541944 3.004996 20 C 2.559461 3.541372 2.518396 3.491776 2.922468 21 H 3.280532 4.223230 3.004743 3.866320 3.499374 22 H 3.324565 4.211652 3.387265 4.289423 3.844701 23 O 2.932951 3.070060 3.556628 4.012431 3.069287 16 17 18 19 20 16 H 0.000000 17 C 3.491809 0.000000 18 H 4.289383 1.098325 0.000000 19 H 3.866562 1.098723 1.746802 0.000000 20 C 4.009011 1.557673 2.203847 2.181313 0.000000 21 H 4.541548 2.181314 2.897341 2.279642 1.098722 22 H 4.923114 2.203838 2.343630 2.897130 1.098322 23 O 3.225113 3.947245 4.025073 4.899288 4.375550 21 22 23 21 H 0.000000 22 H 1.746812 0.000000 23 O 5.405450 4.644019 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 -2.587108 0.000019 0.209156 2 8 0 -1.797915 -1.144182 -0.084092 3 6 0 -0.755947 -0.691688 -0.889984 4 6 0 -0.755972 0.691650 -0.890049 5 1 0 -3.496465 0.000049 -0.417730 6 1 0 -2.851892 0.000036 1.270223 7 1 0 -0.450272 -1.346273 -1.694647 8 1 0 -0.450307 1.346208 -1.694734 9 6 0 1.102796 -1.366356 0.287126 10 1 0 0.963685 -2.445268 0.238607 11 6 0 1.103067 1.366407 0.286814 12 1 0 0.964137 2.445332 0.238045 13 6 0 0.814128 -0.705541 1.466971 14 1 0 0.371344 -1.245059 2.300406 15 6 0 0.814286 0.705914 1.466805 16 1 0 0.371635 1.245723 2.300123 17 6 0 2.082655 0.778657 -0.707699 18 1 0 1.882500 1.171427 -1.713675 19 1 0 3.087784 1.139697 -0.449713 20 6 0 2.082658 -0.779016 -0.707368 21 1 0 3.087707 -1.139945 -0.448914 22 1 0 1.882802 -1.172203 -1.713238 23 8 0 -1.797839 1.144181 -0.084081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530643 0.9988429 0.9273004 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 649.1084555734 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 0.000040 0.000131 0.000011 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586391 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 0.000004323 -0.000001531 0.000002315 2 8 -0.000037564 -0.000005241 0.000024957 3 6 0.000025412 0.000000307 -0.000021252 4 6 0.000018713 0.000000349 -0.000018972 5 1 -0.000006643 -0.000000245 -0.000010413 6 1 0.000002863 0.000000341 0.000002759 7 1 0.000005010 -0.000003929 -0.000004711 8 1 0.000004105 0.000004286 -0.000004978 9 6 -0.000008044 0.000010314 0.000015060 10 1 -0.000007787 0.000001654 0.000003472 11 6 -0.000005428 -0.000011529 0.000014422 12 1 -0.000007976 -0.000001685 0.000003922 13 6 0.000000210 0.000003579 -0.000000654 14 1 0.000011066 -0.000002854 -0.000005590 15 6 -0.000000785 -0.000003053 -0.000000062 16 1 0.000010447 0.000002551 -0.000005241 17 6 0.000006103 0.000002261 -0.000005252 18 1 0.000002318 0.000002456 -0.000001220 19 1 0.000001737 -0.000003629 -0.000002661 20 6 0.000008022 -0.000001596 -0.000005118 21 1 0.000001474 0.000003655 -0.000003216 22 1 0.000002757 -0.000002388 -0.000001441 23 8 -0.000030333 0.000005928 0.000023875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037564 RMS 0.000010219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022708 RMS 0.000005946 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03877 0.00034 0.00189 0.00260 0.00412 Eigenvalues --- 0.01344 0.01470 0.01498 0.01614 0.02329 Eigenvalues --- 0.02369 0.02528 0.02851 0.03195 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05140 Eigenvalues --- 0.05189 0.05476 0.06567 0.07199 0.07460 Eigenvalues --- 0.07503 0.07964 0.08524 0.09056 0.09436 Eigenvalues --- 0.09583 0.10416 0.10661 0.10958 0.11811 Eigenvalues --- 0.11868 0.12627 0.14564 0.18600 0.18953 Eigenvalues --- 0.23117 0.25483 0.25777 0.25890 0.28660 Eigenvalues --- 0.29144 0.29885 0.30414 0.31510 0.31889 Eigenvalues --- 0.31929 0.32786 0.34001 0.35271 0.35274 Eigenvalues --- 0.35972 0.36064 0.38062 0.38792 0.39371 Eigenvalues --- 0.41528 0.41557 0.43837 Eigenvectors required to have negative eigenvalues: R10 R8 D15 D10 D8 1 -0.56512 -0.56330 -0.17379 0.17304 0.14908 D38 R6 D59 D45 D14 1 -0.14869 0.12111 -0.11610 0.11533 -0.11493 RFO step: Lambda0=4.790165892D-09 Lambda=-4.50683585D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107923 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68449 0.00000 0.00000 0.00001 0.00001 2.68449 R2 2.08720 0.00000 0.00000 0.00005 0.00005 2.08725 R3 2.06662 0.00000 0.00000 -0.00008 -0.00008 2.06653 R4 2.68450 0.00000 0.00000 -0.00020 -0.00020 2.68430 R5 2.63202 -0.00002 0.00000 -0.00014 -0.00014 2.63189 R6 2.61413 -0.00001 0.00000 0.00018 0.00018 2.61431 R7 2.04353 0.00000 0.00000 0.00001 0.00001 2.04354 R8 4.34871 0.00000 0.00000 0.00085 0.00085 4.34955 R9 2.04352 0.00000 0.00000 0.00006 0.00006 2.04359 R10 4.34897 0.00000 0.00000 -0.00187 -0.00187 4.34710 R11 2.63199 -0.00002 0.00000 0.00026 0.00026 2.63225 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 2.61305 0.00000 0.00000 -0.00004 -0.00004 2.61301 R14 2.86224 0.00000 0.00000 -0.00006 -0.00006 2.86218 R15 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R16 2.61304 0.00000 0.00000 0.00010 0.00010 2.61314 R17 2.86223 0.00000 0.00000 0.00006 0.00006 2.86229 R18 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R19 2.66726 0.00000 0.00000 -0.00002 -0.00002 2.66724 R20 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R21 2.07553 0.00000 0.00000 -0.00002 -0.00002 2.07551 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07628 R23 2.94357 0.00001 0.00000 -0.00004 -0.00004 2.94354 R24 2.07628 0.00000 0.00000 0.00002 0.00002 2.07630 R25 2.07553 0.00000 0.00000 0.00001 0.00001 2.07553 A1 1.91798 0.00000 0.00000 -0.00006 -0.00006 1.91792 A2 1.91220 0.00000 0.00000 -0.00012 -0.00012 1.91208 A3 1.87282 0.00000 0.00000 -0.00021 -0.00021 1.87262 A4 1.92980 0.00001 0.00000 0.00034 0.00034 1.93014 A5 1.91798 0.00000 0.00000 -0.00007 -0.00007 1.91791 A6 1.91218 0.00000 0.00000 0.00010 0.00010 1.91228 A7 1.84770 -0.00001 0.00000 -0.00055 -0.00055 1.84714 A8 1.90169 0.00000 0.00000 -0.00005 -0.00005 1.90165 A9 2.03237 0.00000 0.00000 0.00041 0.00041 2.03278 A10 1.78549 -0.00002 0.00000 -0.00080 -0.00080 1.78469 A11 2.22093 0.00000 0.00000 0.00013 0.00013 2.22105 A12 1.86838 0.00000 0.00000 -0.00031 -0.00031 1.86807 A13 1.54563 0.00001 0.00000 0.00017 0.00017 1.54579 A14 2.22097 0.00000 0.00000 -0.00035 -0.00035 2.22062 A15 1.86833 0.00000 0.00000 0.00036 0.00036 1.86869 A16 1.90170 0.00000 0.00000 -0.00023 -0.00023 1.90147 A17 1.54552 0.00001 0.00000 0.00111 0.00111 1.54663 A18 2.03239 0.00000 0.00000 0.00014 0.00014 2.03254 A19 1.78553 -0.00002 0.00000 -0.00076 -0.00076 1.78477 A20 1.73605 0.00000 0.00000 0.00030 0.00030 1.73635 A21 1.69887 -0.00001 0.00000 -0.00077 -0.00077 1.69810 A22 1.64386 0.00000 0.00000 -0.00020 -0.00020 1.64365 A23 2.07699 0.00000 0.00000 0.00001 0.00001 2.07700 A24 2.02373 0.00000 0.00000 -0.00005 -0.00005 2.02368 A25 2.10595 0.00000 0.00000 0.00032 0.00032 2.10627 A26 1.73609 0.00000 0.00000 0.00021 0.00021 1.73630 A27 1.69878 -0.00001 0.00000 -0.00007 -0.00007 1.69871 A28 1.64376 0.00000 0.00000 0.00045 0.00045 1.64421 A29 2.07699 0.00000 0.00000 -0.00005 -0.00005 2.07694 A30 2.02372 0.00000 0.00000 -0.00010 -0.00010 2.02362 A31 2.10602 0.00000 0.00000 -0.00009 -0.00009 2.10593 A32 2.09672 0.00000 0.00000 -0.00010 -0.00010 2.09662 A33 2.06891 0.00000 0.00000 0.00011 0.00011 2.06902 A34 2.09028 0.00000 0.00000 -0.00009 -0.00009 2.09019 A35 2.06893 0.00000 0.00000 -0.00007 -0.00007 2.06886 A36 2.09671 0.00000 0.00000 -0.00001 -0.00001 2.09670 A37 2.09028 0.00000 0.00000 -0.00004 -0.00004 2.09024 A38 1.92278 0.00000 0.00000 -0.00005 -0.00005 1.92274 A39 1.88596 0.00000 0.00000 -0.00005 -0.00005 1.88591 A40 1.96916 0.00000 0.00000 0.00004 0.00003 1.96920 A41 1.83824 0.00000 0.00000 0.00005 0.00005 1.83829 A42 1.93671 0.00000 0.00000 -0.00009 -0.00009 1.93662 A43 1.90556 0.00000 0.00000 0.00010 0.00010 1.90567 A44 1.96916 0.00000 0.00000 0.00002 0.00002 1.96918 A45 1.88593 0.00000 0.00000 0.00012 0.00012 1.88605 A46 1.92280 0.00000 0.00000 -0.00010 -0.00010 1.92270 A47 1.90556 0.00000 0.00000 0.00006 0.00006 1.90562 A48 1.93670 0.00000 0.00000 -0.00003 -0.00003 1.93667 A49 1.83826 0.00000 0.00000 -0.00006 -0.00006 1.83819 A50 1.84769 -0.00001 0.00000 -0.00046 -0.00046 1.84723 D1 1.78752 -0.00001 0.00000 -0.00468 -0.00468 1.78284 D2 -2.37204 -0.00001 0.00000 -0.00438 -0.00438 -2.37642 D3 -0.29735 -0.00001 0.00000 -0.00444 -0.00444 -0.30179 D4 0.29743 0.00001 0.00000 0.00390 0.00390 0.30133 D5 -1.78745 0.00001 0.00000 0.00414 0.00414 -1.78331 D6 2.37213 0.00001 0.00000 0.00370 0.00370 2.37583 D7 0.18458 0.00001 0.00000 0.00327 0.00327 0.18785 D8 -2.47418 0.00000 0.00000 0.00241 0.00241 -2.47177 D9 2.15843 0.00000 0.00000 0.00253 0.00253 2.16096 D10 -2.59216 -0.00001 0.00000 -0.00009 -0.00009 -2.59224 D11 1.91890 -0.00002 0.00000 -0.00171 -0.00171 1.91719 D12 0.00013 0.00000 0.00000 -0.00091 -0.00091 -0.00078 D13 -0.00003 0.00000 0.00000 0.00098 0.00098 0.00095 D14 -1.77216 -0.00001 0.00000 -0.00065 -0.00065 -1.77280 D15 2.59225 0.00001 0.00000 0.00016 0.00016 2.59241 D16 1.77227 0.00001 0.00000 0.00100 0.00100 1.77327 D17 0.00015 0.00000 0.00000 -0.00063 -0.00063 -0.00048 D18 -1.91863 0.00002 0.00000 0.00018 0.00018 -1.91845 D19 1.11209 0.00000 0.00000 0.00110 0.00110 1.11319 D20 -1.00214 0.00001 0.00000 0.00122 0.00122 -1.00092 D21 -3.12564 0.00000 0.00000 0.00105 0.00105 -3.12458 D22 3.11049 0.00000 0.00000 0.00058 0.00058 3.11107 D23 0.99626 0.00000 0.00000 0.00070 0.00070 0.99695 D24 -1.12724 0.00000 0.00000 0.00053 0.00053 -1.12670 D25 -0.92600 0.00000 0.00000 0.00071 0.00071 -0.92530 D26 -3.04024 0.00000 0.00000 0.00083 0.00083 -3.03941 D27 1.11946 0.00000 0.00000 0.00066 0.00066 1.12012 D28 -3.11074 0.00000 0.00000 0.00041 0.00041 -3.11033 D29 -0.99652 0.00000 0.00000 0.00039 0.00039 -0.99613 D30 1.12702 0.00000 0.00000 0.00037 0.00037 1.12739 D31 0.92576 0.00000 0.00000 0.00029 0.00029 0.92605 D32 3.03998 0.00000 0.00000 0.00027 0.00027 3.04026 D33 -1.11967 0.00000 0.00000 0.00026 0.00026 -1.11941 D34 -1.11234 0.00000 0.00000 -0.00005 -0.00005 -1.11238 D35 1.00188 -0.00001 0.00000 -0.00007 -0.00007 1.00182 D36 3.12541 0.00000 0.00000 -0.00008 -0.00008 3.12533 D37 -0.18478 0.00000 0.00000 -0.00185 -0.00185 -0.18663 D38 2.47413 0.00000 0.00000 -0.00273 -0.00274 2.47140 D39 -2.15858 0.00000 0.00000 -0.00182 -0.00182 -2.16040 D40 1.74013 -0.00001 0.00000 -0.00052 -0.00052 1.73961 D41 -1.15219 0.00000 0.00000 -0.00013 -0.00013 -1.15232 D42 -0.09476 0.00000 0.00000 -0.00040 -0.00040 -0.09516 D43 -2.98708 0.00000 0.00000 -0.00001 -0.00001 -2.98709 D44 -2.80964 -0.00001 0.00000 -0.00116 -0.00116 -2.81080 D45 0.58122 -0.00001 0.00000 -0.00077 -0.00077 0.58046 D46 1.21338 0.00000 0.00000 0.00044 0.00044 1.21381 D47 -2.96135 0.00000 0.00000 0.00060 0.00060 -2.96075 D48 -0.96166 0.00000 0.00000 0.00054 0.00054 -0.96112 D49 3.00502 0.00000 0.00000 0.00066 0.00066 3.00568 D50 -1.16971 0.00000 0.00000 0.00082 0.00082 -1.16888 D51 0.82999 0.00000 0.00000 0.00076 0.00076 0.83075 D52 -0.55089 0.00001 0.00000 0.00140 0.00140 -0.54949 D53 1.55756 0.00001 0.00000 0.00157 0.00157 1.55913 D54 -2.72593 0.00001 0.00000 0.00151 0.00151 -2.72442 D55 1.15214 0.00000 0.00000 0.00034 0.00034 1.15248 D56 -1.74017 0.00001 0.00000 0.00088 0.00088 -1.73929 D57 2.98702 0.00000 0.00000 0.00053 0.00053 2.98755 D58 0.09471 0.00000 0.00000 0.00108 0.00108 0.09579 D59 -0.58112 0.00001 0.00000 -0.00013 -0.00013 -0.58125 D60 2.80975 0.00001 0.00000 0.00041 0.00041 2.81017 D61 0.96138 0.00000 0.00000 0.00050 0.00050 0.96188 D62 2.96106 0.00000 0.00000 0.00051 0.00051 2.96156 D63 -1.21366 0.00000 0.00000 0.00063 0.00063 -1.21303 D64 -0.83026 0.00000 0.00000 0.00005 0.00005 -0.83021 D65 1.16942 0.00000 0.00000 0.00005 0.00005 1.16947 D66 -3.00529 0.00000 0.00000 0.00017 0.00017 -3.00512 D67 2.72549 -0.00001 0.00000 0.00068 0.00068 2.72617 D68 -1.55801 -0.00001 0.00000 0.00068 0.00068 -1.55733 D69 0.55046 -0.00001 0.00000 0.00080 0.00080 0.55127 D70 0.00003 0.00000 0.00000 0.00015 0.00015 0.00017 D71 2.89328 0.00000 0.00000 -0.00039 -0.00039 2.89289 D72 -2.89323 0.00000 0.00000 0.00054 0.00054 -2.89270 D73 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D74 0.00028 0.00000 0.00000 -0.00134 -0.00134 -0.00106 D75 -2.09694 0.00000 0.00000 -0.00154 -0.00154 -2.09848 D76 2.16770 0.00000 0.00000 -0.00148 -0.00148 2.16622 D77 -2.16713 0.00000 0.00000 -0.00123 -0.00123 -2.16836 D78 2.01884 0.00000 0.00000 -0.00143 -0.00143 2.01741 D79 0.00030 0.00000 0.00000 -0.00137 -0.00137 -0.00108 D80 2.09753 0.00000 0.00000 -0.00130 -0.00130 2.09623 D81 0.00031 0.00000 0.00000 -0.00150 -0.00150 -0.00119 D82 -2.01823 0.00000 0.00000 -0.00144 -0.00144 -2.01968 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005525 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-2.229709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578576 -0.000512 0.173875 2 8 0 1.780373 1.143752 -0.093628 3 6 0 0.716846 0.691875 -0.871077 4 6 0 0.716312 -0.691555 -0.871321 5 1 0 3.467427 -0.000247 -0.481804 6 1 0 2.876813 -0.000905 1.225982 7 1 0 0.388965 1.346805 -1.666672 8 1 0 0.388567 -1.345593 -1.667742 9 6 0 -1.108306 1.366569 0.358299 10 1 0 -0.971065 2.445539 0.305872 11 6 0 -1.107398 -1.366247 0.357764 12 1 0 -0.969988 -2.445190 0.305153 13 6 0 -0.785297 0.705754 1.529181 14 1 0 -0.318387 1.245364 2.349277 15 6 0 -0.784910 -0.705688 1.529017 16 1 0 -0.317733 -1.245274 2.348971 17 6 0 -2.115661 -0.778768 -0.607877 18 1 0 -1.944955 -1.171855 -1.619133 19 1 0 -3.112796 -1.139752 -0.320475 20 6 0 -2.115576 0.778885 -0.608164 21 1 0 -3.113038 1.140040 -0.322074 22 1 0 -1.943741 1.171635 -1.619371 23 8 0 1.780309 -1.144353 -0.094710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420572 0.000000 3 C 2.244407 1.392735 0.000000 4 C 2.244549 2.259510 1.383431 0.000000 5 H 1.104523 2.074986 2.862912 2.863261 0.000000 6 H 1.093561 2.062472 3.089185 3.089246 1.807031 7 H 3.161846 2.109909 1.081393 2.212386 3.563059 8 H 3.161792 3.257576 2.212175 1.081419 3.563114 9 C 3.936498 2.932294 2.301685 3.012818 4.848844 10 H 4.312834 3.069961 2.703625 3.751585 5.128598 11 C 3.935155 3.852671 3.012272 2.300387 4.847664 12 H 4.311147 4.539165 3.751013 2.702394 5.127153 13 C 3.694767 3.067248 2.831583 3.157485 4.756906 14 H 3.831054 3.222251 3.427643 3.898014 4.888656 15 C 3.694147 3.554445 3.157357 2.831164 4.756408 16 H 3.830024 4.009462 3.897642 3.427264 4.887823 17 C 4.822103 4.374885 3.202368 2.845537 5.638516 18 H 5.004923 4.644058 3.334406 2.805754 5.653323 19 H 5.825286 5.404531 4.280675 3.894404 6.680107 20 C 4.822251 3.946681 2.845928 3.201725 5.638523 21 H 5.825915 4.898742 3.894903 4.280227 6.680441 22 H 5.004099 4.024636 2.805144 3.332708 5.652266 23 O 1.420472 2.288105 2.259520 1.392924 2.074894 6 7 8 9 10 6 H 0.000000 7 H 4.046376 0.000000 8 H 4.046380 2.692399 0.000000 9 C 4.301632 2.518475 3.701526 0.000000 10 H 4.651651 2.635873 4.485135 1.088926 0.000000 11 C 4.300220 3.701094 2.518136 2.732817 3.814577 12 H 4.649767 4.484871 2.635734 3.814638 4.890729 13 C 3.741970 3.464580 3.975713 1.382743 2.134912 14 H 3.608917 4.079030 4.832109 2.145381 2.458031 15 C 3.741225 3.975316 3.464937 2.401961 3.385406 16 H 3.607587 4.831531 4.079572 3.377797 4.268865 17 C 5.375212 3.451414 2.777726 2.559440 3.541355 18 H 5.719725 3.434107 2.340486 3.324728 4.211846 19 H 6.289985 4.500838 3.757265 3.280299 4.222989 20 C 5.375511 2.777715 3.450630 1.514601 2.218806 21 H 6.290989 3.756957 4.500048 2.129125 2.585864 22 H 5.719145 2.339752 3.431973 2.155720 2.505092 23 O 2.062528 3.257724 2.109945 3.854094 4.540688 11 12 13 14 15 11 C 0.000000 12 H 1.088929 0.000000 13 C 2.401907 3.385381 0.000000 14 H 3.377747 4.268866 1.087079 0.000000 15 C 1.382812 2.134939 1.411442 2.167273 0.000000 16 H 2.145486 2.458135 2.167298 2.490638 1.087075 17 C 1.514658 2.218817 2.922446 4.008998 2.518443 18 H 2.155786 2.504959 3.844750 4.923104 3.387309 19 H 2.129069 2.585963 3.499196 4.541484 3.004677 20 C 2.559499 3.541353 2.518578 3.491984 2.922700 21 H 3.281196 4.223736 3.005683 3.867465 3.500490 22 H 3.324061 4.211106 3.387096 4.289217 3.844421 23 O 2.931351 3.068583 3.555594 4.011028 3.067452 16 17 18 19 20 16 H 0.000000 17 C 3.491866 0.000000 18 H 4.289416 1.098315 0.000000 19 H 3.866453 1.098721 1.746824 0.000000 20 C 4.009253 1.557654 2.203760 2.181371 0.000000 21 H 4.542899 2.181346 2.896832 2.279792 1.098731 22 H 4.922712 2.203804 2.343490 2.897642 1.098325 23 O 3.222351 3.946590 4.025197 4.898313 4.374974 21 22 23 21 H 0.000000 22 H 1.746778 0.000000 23 O 5.405089 4.642945 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 -2.587353 -0.000235 0.207472 2 8 0 -1.796799 -1.144138 -0.083280 3 6 0 -0.755853 -0.691517 -0.890298 4 6 0 -0.755642 0.691913 -0.889689 5 1 0 -3.494444 -0.000311 -0.422732 6 1 0 -2.855630 -0.000568 1.267616 7 1 0 -0.450522 -1.345873 -1.695283 8 1 0 -0.450766 1.346526 -1.694674 9 6 0 1.103586 -1.366527 0.286393 10 1 0 0.965159 -2.445498 0.237203 11 6 0 1.102042 1.366289 0.287599 12 1 0 0.962950 2.445230 0.239583 13 6 0 0.813767 -0.706518 1.466380 14 1 0 0.370428 -1.246751 2.299051 15 6 0 0.813055 0.704924 1.467113 16 1 0 0.369200 1.243887 2.300326 17 6 0 2.082644 0.779656 -0.706620 18 1 0 1.883236 1.173328 -1.712380 19 1 0 3.087448 1.140705 -0.447389 20 6 0 2.082906 -0.777997 -0.707881 21 1 0 3.088163 -1.139084 -0.450424 22 1 0 1.882548 -1.170161 -1.714053 23 8 0 -1.797286 1.143968 -0.082928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534268 0.9991334 0.9274917 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 649.1553522454 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 -0.000303 0.000111 -0.000105 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586489 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000857 0.000020795 0.000000212 2 8 0.000052361 -0.000008321 0.000007437 3 6 -0.000056001 -0.000028038 0.000002900 4 6 0.000029800 0.000023962 -0.000025738 5 1 0.000006896 0.000004255 0.000007659 6 1 0.000007577 -0.000004932 0.000002823 7 1 -0.000001943 0.000000433 -0.000000707 8 1 -0.000006269 -0.000003534 0.000007218 9 6 0.000011787 -0.000001799 -0.000009791 10 1 0.000000816 -0.000000004 0.000002923 11 6 -0.000015290 0.000013378 0.000009553 12 1 0.000009771 0.000001993 -0.000002337 13 6 0.000000433 -0.000003672 -0.000000034 14 1 -0.000011904 0.000002447 0.000004582 15 6 0.000007827 -0.000002539 -0.000019730 16 1 -0.000007265 -0.000000867 0.000002577 17 6 0.000007224 -0.000004874 0.000000944 18 1 0.000000056 -0.000001725 -0.000001465 19 1 -0.000001251 0.000002241 -0.000001278 20 6 -0.000014384 -0.000001133 0.000001037 21 1 0.000001282 -0.000001415 -0.000000782 22 1 0.000000370 0.000000831 0.000000221 23 8 -0.000022749 -0.000007482 0.000011776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056001 RMS 0.000013324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045290 RMS 0.000005688 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03849 0.00060 0.00134 0.00269 0.00420 Eigenvalues --- 0.01344 0.01450 0.01498 0.01611 0.02322 Eigenvalues --- 0.02369 0.02528 0.02815 0.03196 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05108 Eigenvalues --- 0.05189 0.05468 0.06333 0.07199 0.07455 Eigenvalues --- 0.07503 0.07958 0.08524 0.09045 0.09431 Eigenvalues --- 0.09572 0.10431 0.10662 0.10958 0.11811 Eigenvalues --- 0.11867 0.12624 0.14564 0.18599 0.18920 Eigenvalues --- 0.23110 0.25485 0.25783 0.25890 0.28660 Eigenvalues --- 0.29117 0.29884 0.30414 0.31510 0.31887 Eigenvalues --- 0.31927 0.32792 0.34002 0.35271 0.35273 Eigenvalues --- 0.35972 0.36064 0.38029 0.38792 0.39352 Eigenvalues --- 0.41526 0.41555 0.43831 Eigenvectors required to have negative eigenvalues: R8 R10 D15 D10 D8 1 0.56547 0.56179 0.17532 -0.17405 -0.15059 D38 R6 D45 D14 D59 1 0.14931 -0.12086 -0.11606 0.11530 0.11502 RFO step: Lambda0=2.014332590D-10 Lambda=-1.80532776D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075572 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68449 -0.00001 0.00000 -0.00031 -0.00031 2.68418 R2 2.08725 0.00000 0.00000 0.00002 0.00002 2.08726 R3 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R4 2.68430 0.00002 0.00000 0.00026 0.00026 2.68456 R5 2.63189 0.00005 0.00000 0.00059 0.00059 2.63248 R6 2.61431 -0.00002 0.00000 -0.00004 -0.00004 2.61427 R7 2.04354 0.00000 0.00000 0.00008 0.00008 2.04361 R8 4.34955 0.00000 0.00000 -0.00354 -0.00354 4.34602 R9 2.04359 0.00000 0.00000 -0.00007 -0.00007 2.04351 R10 4.34710 0.00000 0.00000 0.00338 0.00338 4.35049 R11 2.63225 0.00000 0.00000 -0.00040 -0.00040 2.63185 R12 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R13 2.61301 0.00000 0.00000 0.00019 0.00019 2.61320 R14 2.86218 0.00000 0.00000 0.00014 0.00014 2.86232 R15 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05776 R16 2.61314 -0.00002 0.00000 -0.00022 -0.00022 2.61292 R17 2.86229 -0.00001 0.00000 -0.00014 -0.00014 2.86215 R18 2.05428 0.00000 0.00000 -0.00002 -0.00002 2.05427 R19 2.66724 -0.00001 0.00000 -0.00002 -0.00002 2.66722 R20 2.05427 0.00000 0.00000 0.00001 0.00001 2.05429 R21 2.07551 0.00000 0.00000 0.00001 0.00001 2.07553 R22 2.07628 0.00000 0.00000 0.00003 0.00003 2.07631 R23 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R24 2.07630 0.00000 0.00000 -0.00004 -0.00004 2.07626 R25 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 A1 1.91792 0.00000 0.00000 0.00001 0.00001 1.91793 A2 1.91208 0.00001 0.00000 0.00032 0.00032 1.91240 A3 1.87262 -0.00001 0.00000 -0.00007 -0.00007 1.87255 A4 1.93014 -0.00001 0.00000 -0.00003 -0.00003 1.93010 A5 1.91791 0.00001 0.00000 0.00003 0.00003 1.91794 A6 1.91228 0.00000 0.00000 -0.00025 -0.00025 1.91203 A7 1.84714 0.00001 0.00000 0.00004 0.00004 1.84718 A8 1.90165 -0.00001 0.00000 -0.00033 -0.00033 1.90132 A9 2.03278 0.00000 0.00000 -0.00027 -0.00027 2.03250 A10 1.78469 0.00001 0.00000 0.00017 0.00017 1.78486 A11 2.22105 0.00000 0.00000 -0.00058 -0.00059 2.22047 A12 1.86807 0.00000 0.00000 0.00089 0.00089 1.86896 A13 1.54579 0.00000 0.00000 0.00109 0.00109 1.54688 A14 2.22062 0.00000 0.00000 0.00065 0.00065 2.22127 A15 1.86869 0.00000 0.00000 -0.00088 -0.00088 1.86781 A16 1.90147 0.00000 0.00000 0.00026 0.00026 1.90172 A17 1.54663 -0.00001 0.00000 -0.00117 -0.00117 1.54546 A18 2.03254 0.00000 0.00000 0.00039 0.00039 2.03293 A19 1.78477 0.00000 0.00000 -0.00031 -0.00031 1.78445 A20 1.73635 0.00000 0.00000 0.00002 0.00002 1.73636 A21 1.69810 0.00000 0.00000 0.00078 0.00078 1.69888 A22 1.64365 0.00000 0.00000 0.00065 0.00065 1.64430 A23 2.07700 0.00000 0.00000 -0.00014 -0.00014 2.07686 A24 2.02368 0.00000 0.00000 -0.00010 -0.00010 2.02358 A25 2.10627 0.00000 0.00000 -0.00036 -0.00036 2.10591 A26 1.73630 0.00000 0.00000 -0.00004 -0.00004 1.73626 A27 1.69871 0.00000 0.00000 -0.00080 -0.00080 1.69791 A28 1.64421 0.00000 0.00000 -0.00059 -0.00059 1.64362 A29 2.07694 0.00000 0.00000 0.00009 0.00009 2.07703 A30 2.02362 0.00000 0.00000 0.00017 0.00017 2.02378 A31 2.10593 0.00000 0.00000 0.00034 0.00034 2.10627 A32 2.09662 0.00000 0.00000 0.00009 0.00009 2.09671 A33 2.06902 0.00000 0.00000 -0.00021 -0.00021 2.06881 A34 2.09019 0.00000 0.00000 0.00008 0.00008 2.09027 A35 2.06886 0.00000 0.00000 0.00021 0.00021 2.06908 A36 2.09670 0.00000 0.00000 -0.00006 -0.00006 2.09663 A37 2.09024 0.00000 0.00000 -0.00004 -0.00004 2.09020 A38 1.92274 0.00000 0.00000 0.00001 0.00001 1.92275 A39 1.88591 0.00000 0.00000 0.00009 0.00009 1.88601 A40 1.96920 0.00000 0.00000 0.00000 0.00000 1.96919 A41 1.83829 0.00000 0.00000 -0.00009 -0.00010 1.83819 A42 1.93662 0.00000 0.00000 0.00006 0.00006 1.93668 A43 1.90567 0.00000 0.00000 -0.00008 -0.00008 1.90559 A44 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A45 1.88605 0.00000 0.00000 -0.00010 -0.00010 1.88595 A46 1.92270 0.00000 0.00000 -0.00001 -0.00001 1.92270 A47 1.90562 0.00000 0.00000 0.00007 0.00007 1.90569 A48 1.93667 0.00000 0.00000 -0.00005 -0.00005 1.93662 A49 1.83819 0.00000 0.00000 0.00011 0.00011 1.83830 A50 1.84723 0.00001 0.00000 -0.00024 -0.00024 1.84699 D1 1.78284 0.00001 0.00000 -0.00038 -0.00038 1.78247 D2 -2.37642 0.00000 0.00000 -0.00021 -0.00021 -2.37663 D3 -0.30179 0.00000 0.00000 -0.00037 -0.00037 -0.30216 D4 0.30133 0.00000 0.00000 0.00150 0.00150 0.30283 D5 -1.78331 0.00000 0.00000 0.00151 0.00151 -1.78180 D6 2.37583 0.00001 0.00000 0.00170 0.00170 2.37753 D7 0.18785 -0.00001 0.00000 -0.00092 -0.00092 0.18693 D8 -2.47177 0.00000 0.00000 0.00130 0.00130 -2.47047 D9 2.16096 0.00000 0.00000 0.00004 0.00004 2.16099 D10 -2.59224 0.00000 0.00000 -0.00073 -0.00073 -2.59298 D11 1.91719 0.00001 0.00000 0.00126 0.00126 1.91845 D12 -0.00078 0.00001 0.00000 0.00192 0.00192 0.00114 D13 0.00095 -0.00001 0.00000 -0.00313 -0.00313 -0.00218 D14 -1.77280 0.00000 0.00000 -0.00113 -0.00113 -1.77394 D15 2.59241 0.00000 0.00000 -0.00047 -0.00047 2.59194 D16 1.77327 -0.00001 0.00000 -0.00120 -0.00120 1.77207 D17 -0.00048 0.00000 0.00000 0.00079 0.00079 0.00031 D18 -1.91845 0.00000 0.00000 0.00146 0.00146 -1.91700 D19 1.11319 0.00000 0.00000 -0.00066 -0.00066 1.11253 D20 -1.00092 0.00000 0.00000 -0.00073 -0.00073 -1.00165 D21 -3.12458 0.00000 0.00000 -0.00061 -0.00061 -3.12520 D22 3.11107 0.00000 0.00000 -0.00061 -0.00061 3.11045 D23 0.99695 0.00000 0.00000 -0.00068 -0.00068 0.99627 D24 -1.12670 0.00000 0.00000 -0.00057 -0.00057 -1.12727 D25 -0.92530 0.00000 0.00000 -0.00064 -0.00064 -0.92594 D26 -3.03941 0.00000 0.00000 -0.00071 -0.00071 -3.04012 D27 1.12012 0.00000 0.00000 -0.00060 -0.00060 1.11952 D28 -3.11033 0.00000 0.00000 -0.00055 -0.00055 -3.11088 D29 -0.99613 0.00000 0.00000 -0.00069 -0.00068 -0.99681 D30 1.12739 0.00000 0.00000 -0.00058 -0.00058 1.12681 D31 0.92605 0.00000 0.00000 -0.00062 -0.00062 0.92543 D32 3.04026 0.00000 0.00000 -0.00076 -0.00076 3.03950 D33 -1.11941 0.00000 0.00000 -0.00065 -0.00065 -1.12007 D34 -1.11238 0.00000 0.00000 -0.00073 -0.00073 -1.11311 D35 1.00182 0.00000 0.00000 -0.00087 -0.00087 1.00095 D36 3.12533 0.00000 0.00000 -0.00076 -0.00076 3.12457 D37 -0.18663 -0.00001 0.00000 -0.00207 -0.00207 -0.18870 D38 2.47140 0.00000 0.00000 0.00037 0.00037 2.47176 D39 -2.16040 -0.00001 0.00000 -0.00104 -0.00104 -2.16143 D40 1.73961 0.00001 0.00000 -0.00029 -0.00029 1.73932 D41 -1.15232 0.00000 0.00000 -0.00011 -0.00011 -1.15243 D42 -0.09516 0.00000 0.00000 -0.00075 -0.00075 -0.09591 D43 -2.98709 0.00000 0.00000 -0.00057 -0.00057 -2.98766 D44 -2.81080 0.00001 0.00000 0.00088 0.00088 -2.80992 D45 0.58046 0.00001 0.00000 0.00106 0.00106 0.58152 D46 1.21381 0.00000 0.00000 -0.00041 -0.00041 1.21340 D47 -2.96075 0.00000 0.00000 -0.00040 -0.00040 -2.96115 D48 -0.96112 0.00000 0.00000 -0.00033 -0.00033 -0.96145 D49 3.00568 0.00000 0.00000 -0.00008 -0.00008 3.00560 D50 -1.16888 0.00000 0.00000 -0.00007 -0.00007 -1.16895 D51 0.83075 0.00000 0.00000 0.00000 0.00000 0.83075 D52 -0.54949 0.00000 0.00000 -0.00167 -0.00167 -0.55115 D53 1.55913 0.00000 0.00000 -0.00166 -0.00166 1.55747 D54 -2.72442 0.00000 0.00000 -0.00159 -0.00159 -2.72601 D55 1.15248 0.00000 0.00000 -0.00012 -0.00012 1.15236 D56 -1.73929 0.00000 0.00000 -0.00060 -0.00060 -1.73989 D57 2.98755 0.00000 0.00000 -0.00063 -0.00063 2.98692 D58 0.09579 -0.00001 0.00000 -0.00112 -0.00112 0.09467 D59 -0.58125 0.00000 0.00000 0.00100 0.00100 -0.58025 D60 2.81017 -0.00001 0.00000 0.00051 0.00051 2.81068 D61 0.96188 0.00000 0.00000 -0.00028 -0.00028 0.96159 D62 2.96156 0.00000 0.00000 -0.00034 -0.00034 2.96123 D63 -1.21303 0.00000 0.00000 -0.00037 -0.00037 -1.21340 D64 -0.83021 0.00000 0.00000 0.00004 0.00004 -0.83018 D65 1.16947 0.00000 0.00000 -0.00002 -0.00002 1.16945 D66 -3.00512 0.00000 0.00000 -0.00005 -0.00005 -3.00517 D67 2.72617 0.00000 0.00000 -0.00152 -0.00152 2.72465 D68 -1.55733 0.00000 0.00000 -0.00158 -0.00158 -1.55890 D69 0.55127 0.00000 0.00000 -0.00161 -0.00161 0.54966 D70 0.00017 0.00000 0.00000 -0.00077 -0.00077 -0.00060 D71 2.89289 0.00000 0.00000 -0.00029 -0.00029 2.89260 D72 -2.89270 0.00000 0.00000 -0.00059 -0.00059 -2.89329 D73 0.00002 0.00000 0.00000 -0.00011 -0.00011 -0.00009 D74 -0.00106 0.00000 0.00000 0.00183 0.00183 0.00077 D75 -2.09848 0.00000 0.00000 0.00191 0.00191 -2.09657 D76 2.16622 0.00000 0.00000 0.00177 0.00177 2.16799 D77 -2.16836 0.00000 0.00000 0.00176 0.00176 -2.16659 D78 2.01741 0.00000 0.00000 0.00185 0.00185 2.01926 D79 -0.00108 0.00000 0.00000 0.00171 0.00171 0.00063 D80 2.09623 0.00000 0.00000 0.00189 0.00189 2.09812 D81 -0.00119 0.00000 0.00000 0.00198 0.00198 0.00079 D82 -2.01968 0.00000 0.00000 0.00183 0.00183 -2.01784 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002811 0.001800 NO RMS Displacement 0.000756 0.001200 YES Predicted change in Energy=-9.016195D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578749 0.000421 0.173708 2 8 0 1.780306 1.144305 -0.093837 3 6 0 0.716241 0.691879 -0.870792 4 6 0 0.716990 -0.691532 -0.871224 5 1 0 3.467107 0.000380 -0.482655 6 1 0 2.877827 0.000299 1.225579 7 1 0 0.388891 1.346134 -1.667215 8 1 0 0.388829 -1.346305 -1.666817 9 6 0 -1.107186 1.366120 0.357889 10 1 0 -0.969817 2.445087 0.305590 11 6 0 -1.108611 -1.366681 0.358157 12 1 0 -0.971247 -2.445619 0.305478 13 6 0 -0.785051 0.705376 1.529171 14 1 0 -0.318105 1.244818 2.349345 15 6 0 -0.785469 -0.706058 1.529058 16 1 0 -0.318742 -1.245844 2.349146 17 6 0 -2.115784 -0.778731 -0.608218 18 1 0 -1.944226 -1.171564 -1.619436 19 1 0 -3.113318 -1.139569 -0.321963 20 6 0 -2.115435 0.778927 -0.607970 21 1 0 -3.112526 1.140214 -0.320831 22 1 0 -1.944337 1.171942 -1.619191 23 8 0 1.780253 -1.143719 -0.093633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420409 0.000000 3 C 2.244556 1.393049 0.000000 4 C 2.244288 2.259485 1.383412 0.000000 5 H 1.104533 2.074859 2.862881 2.862320 0.000000 6 H 1.093563 2.062561 3.089581 3.089406 1.807018 7 H 3.161553 2.110045 1.081433 2.212088 3.562253 8 H 3.161796 3.257855 2.212476 1.081381 3.562526 9 C 3.935121 2.931019 2.299814 3.012021 4.847258 10 H 4.311161 3.068347 2.701926 3.750812 5.126813 11 C 3.936955 3.854244 3.012983 2.302178 4.849022 12 H 4.313113 4.540711 3.751682 2.703995 5.128650 13 C 3.694508 3.067226 2.830880 3.157431 4.756607 14 H 3.830624 3.222200 3.427083 3.897812 4.888423 15 C 3.695138 3.555395 3.157315 2.831774 4.757147 16 H 3.831600 4.010858 3.897943 3.427942 4.889256 17 C 4.822564 4.375177 3.201875 2.846292 5.638390 18 H 5.004619 4.643581 3.333312 2.805765 5.652278 19 H 5.826225 5.405154 4.280296 3.895341 6.680367 20 C 4.822080 3.946471 2.845178 3.202215 5.637962 21 H 5.825317 4.898097 3.893959 4.280586 6.679594 22 H 5.004524 4.024977 2.805216 3.333864 5.652256 23 O 1.420607 2.288025 2.259540 1.392713 2.075037 6 7 8 9 10 6 H 0.000000 7 H 4.046521 0.000000 8 H 4.046530 2.692439 0.000000 9 C 4.301009 2.517875 3.700642 0.000000 10 H 4.650563 2.635479 4.484525 1.088933 0.000000 11 C 4.302644 3.701893 2.518584 2.732801 3.814656 12 H 4.652361 4.485408 2.635953 3.814522 4.890706 13 C 3.742456 3.464910 3.975139 1.382843 2.134920 14 H 3.609108 4.079567 4.831484 2.145521 2.458110 15 C 3.743097 3.975774 3.464464 2.401887 3.385346 16 H 3.610170 4.832210 4.079058 3.377737 4.268839 17 C 5.376416 3.451076 2.777744 2.559496 3.541368 18 H 5.720102 3.432859 2.340070 3.324197 4.211337 19 H 6.291900 4.500433 3.757181 3.281043 4.223527 20 C 5.375949 2.777656 3.450958 1.514676 2.218811 21 H 6.290876 3.757004 4.500439 2.129104 2.585788 22 H 5.720029 2.340214 3.433293 2.155776 2.505068 23 O 2.062466 3.257517 2.109979 3.852333 4.538920 11 12 13 14 15 11 C 0.000000 12 H 1.088922 0.000000 13 C 2.401954 3.385389 0.000000 14 H 3.377818 4.268877 1.087071 0.000000 15 C 1.382698 2.134885 1.411433 2.167306 0.000000 16 H 2.145351 2.458007 2.167270 2.490662 1.087082 17 C 1.514583 2.218855 2.922645 4.009187 2.518525 18 H 2.155735 2.505035 3.844517 4.922844 3.387097 19 H 2.129082 2.586101 3.500192 4.542511 3.005511 20 C 2.559439 3.541363 2.518472 3.491871 2.922479 21 H 3.280430 4.223214 3.004785 3.866468 3.499429 22 H 3.324598 4.211651 3.387301 4.289431 3.844650 23 O 2.932467 3.070013 3.554353 4.009533 3.067181 16 17 18 19 20 16 H 0.000000 17 C 3.491927 0.000000 18 H 4.289214 1.098322 0.000000 19 H 3.867269 1.098736 1.746779 0.000000 20 C 4.009032 1.557658 2.203812 2.181330 0.000000 21 H 4.541726 2.181384 2.897519 2.279784 1.098712 22 H 4.923002 2.203767 2.343506 2.896964 1.098318 23 O 3.222325 3.946785 4.024996 4.898896 4.374642 21 22 23 21 H 0.000000 22 H 1.746829 0.000000 23 O 5.404374 4.643510 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 -2.587562 0.000476 0.207121 2 8 0 -1.797345 -1.143801 -0.082273 3 6 0 -0.755579 -0.692136 -0.889310 4 6 0 -0.755944 0.691275 -0.890514 5 1 0 -3.494152 0.000415 -0.423820 6 1 0 -2.856730 0.001283 1.267040 7 1 0 -0.451104 -1.346940 -1.694309 8 1 0 -0.450259 1.345499 -1.695457 9 6 0 1.101719 -1.366235 0.287625 10 1 0 0.962615 -2.445189 0.239856 11 6 0 1.103935 1.366565 0.286285 12 1 0 0.965443 2.445515 0.236899 13 6 0 0.813074 -0.704731 1.467181 14 1 0 0.369388 -1.243569 2.300559 15 6 0 0.813893 0.706702 1.466247 16 1 0 0.370734 1.247093 2.298914 17 6 0 2.083167 0.777764 -0.707888 18 1 0 1.883152 1.170077 -1.714067 19 1 0 3.088511 1.138462 -0.450206 20 6 0 2.082379 -0.779893 -0.706737 21 1 0 3.087098 -1.141320 -0.447744 22 1 0 1.882598 -1.173428 -1.712481 23 8 0 -1.796629 1.144223 -0.083382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535117 0.9991192 0.9274732 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 649.1562393170 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 0.000581 -0.000003 0.000227 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586416 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001900 -0.000041066 0.000000681 2 8 -0.000059852 0.000019216 -0.000002186 3 6 0.000083916 -0.000000237 -0.000020379 4 6 -0.000084263 0.000002931 0.000032529 5 1 0.000003636 -0.000010113 0.000004544 6 1 -0.000003499 0.000010856 0.000000570 7 1 -0.000009727 0.000005617 0.000012061 8 1 0.000009329 0.000001233 -0.000006577 9 6 -0.000021601 -0.000011424 0.000022887 10 1 0.000011836 -0.000002866 -0.000007445 11 6 0.000022298 -0.000005676 -0.000027537 12 1 -0.000008691 -0.000002003 0.000004017 13 6 0.000001465 0.000005810 -0.000025824 14 1 -0.000000809 0.000000357 0.000000234 15 6 -0.000006260 0.000007636 0.000025928 16 1 -0.000006195 -0.000000724 0.000001143 17 6 -0.000019964 0.000002261 0.000000252 18 1 0.000002805 -0.000000358 -0.000000284 19 1 0.000001710 0.000000091 -0.000003435 20 6 0.000019298 0.000003037 -0.000001558 21 1 -0.000002453 -0.000001676 0.000001271 22 1 -0.000002289 0.000001153 -0.000001705 23 8 0.000071210 0.000015946 -0.000009185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084263 RMS 0.000021670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035599 RMS 0.000007170 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03829 -0.00046 0.00157 0.00314 0.00491 Eigenvalues --- 0.01344 0.01443 0.01499 0.01609 0.02320 Eigenvalues --- 0.02382 0.02528 0.02795 0.03197 0.03511 Eigenvalues --- 0.03610 0.04080 0.04361 0.04643 0.05086 Eigenvalues --- 0.05189 0.05465 0.06243 0.07199 0.07454 Eigenvalues --- 0.07503 0.07958 0.08524 0.09043 0.09431 Eigenvalues --- 0.09568 0.10420 0.10661 0.10958 0.11811 Eigenvalues --- 0.11867 0.12623 0.14564 0.18599 0.18903 Eigenvalues --- 0.23108 0.25489 0.25792 0.25889 0.28660 Eigenvalues --- 0.29088 0.29884 0.30414 0.31510 0.31893 Eigenvalues --- 0.31928 0.32792 0.34003 0.35271 0.35273 Eigenvalues --- 0.35972 0.36064 0.38030 0.38792 0.39354 Eigenvalues --- 0.41519 0.41562 0.43832 Eigenvectors required to have negative eigenvalues: R8 R10 D15 D10 D8 1 0.56462 0.56224 0.17554 -0.17489 -0.15231 D38 R6 D45 D59 D14 1 0.15161 -0.12061 -0.11573 0.11511 0.11428 RFO step: Lambda0=7.005562797D-12 Lambda=-4.55096500D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06289542 RMS(Int)= 0.00258544 Iteration 2 RMS(Cart)= 0.00338702 RMS(Int)= 0.00067113 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00067112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68418 0.00003 0.00000 0.00543 0.00559 2.68978 R2 2.08726 0.00000 0.00000 0.00145 0.00145 2.08871 R3 2.06653 0.00000 0.00000 -0.00221 -0.00221 2.06433 R4 2.68456 -0.00003 0.00000 -0.01042 -0.01027 2.67429 R5 2.63248 -0.00003 0.00000 -0.00126 -0.00127 2.63121 R6 2.61427 0.00000 0.00000 0.00225 0.00180 2.61606 R7 2.04361 0.00000 0.00000 0.00045 0.00045 2.04407 R8 4.34602 0.00000 0.00000 -0.01655 -0.01663 4.32939 R9 2.04351 0.00000 0.00000 0.00061 0.00061 2.04412 R10 4.35049 0.00000 0.00000 0.00735 0.00727 4.35775 R11 2.63185 0.00004 0.00000 0.00831 0.00820 2.64005 R12 2.05778 0.00000 0.00000 -0.00056 -0.00056 2.05722 R13 2.61320 -0.00002 0.00000 -0.00318 -0.00318 2.61001 R14 2.86232 -0.00001 0.00000 -0.00096 -0.00083 2.86150 R15 2.05776 0.00000 0.00000 0.00059 0.00059 2.05835 R16 2.61292 0.00002 0.00000 0.00257 0.00255 2.61547 R17 2.86215 0.00001 0.00000 0.00059 0.00068 2.86283 R18 2.05427 0.00000 0.00000 0.00003 0.00003 2.05430 R19 2.66722 0.00000 0.00000 -0.00004 -0.00007 2.66715 R20 2.05429 0.00000 0.00000 -0.00062 -0.00062 2.05366 R21 2.07553 0.00000 0.00000 0.00150 0.00150 2.07702 R22 2.07631 0.00000 0.00000 -0.00081 -0.00081 2.07550 R23 2.94355 0.00000 0.00000 -0.00028 0.00002 2.94357 R24 2.07626 0.00000 0.00000 0.00088 0.00088 2.07715 R25 2.07552 0.00000 0.00000 -0.00164 -0.00164 2.07388 A1 1.91793 0.00001 0.00000 0.00148 0.00210 1.92003 A2 1.91240 -0.00001 0.00000 -0.00596 -0.00549 1.90692 A3 1.87255 0.00000 0.00000 -0.00641 -0.00866 1.86388 A4 1.93010 0.00000 0.00000 0.00638 0.00634 1.93645 A5 1.91794 0.00000 0.00000 -0.00249 -0.00196 1.91598 A6 1.91203 0.00001 0.00000 0.00662 0.00716 1.91919 A7 1.84718 0.00000 0.00000 -0.01889 -0.02163 1.82555 A8 1.90132 0.00001 0.00000 0.00305 0.00242 1.90373 A9 2.03250 -0.00001 0.00000 0.00800 0.00848 2.04099 A10 1.78486 -0.00001 0.00000 -0.03459 -0.03380 1.75106 A11 2.22047 0.00000 0.00000 0.00030 0.00010 2.22056 A12 1.86896 0.00000 0.00000 -0.00125 -0.00205 1.86691 A13 1.54688 -0.00001 0.00000 0.01120 0.01155 1.55843 A14 2.22127 0.00000 0.00000 0.00102 0.00093 2.22220 A15 1.86781 0.00000 0.00000 0.00162 0.00081 1.86863 A16 1.90172 -0.00001 0.00000 -0.01059 -0.01107 1.89065 A17 1.54546 0.00000 0.00000 -0.00517 -0.00487 1.54059 A18 2.03293 0.00000 0.00000 0.00577 0.00612 2.03905 A19 1.78445 0.00002 0.00000 0.01341 0.01445 1.79891 A20 1.73636 -0.00001 0.00000 -0.01365 -0.01352 1.72284 A21 1.69888 0.00000 0.00000 0.00361 0.00416 1.70304 A22 1.64430 0.00000 0.00000 0.02586 0.02523 1.66953 A23 2.07686 0.00000 0.00000 0.00199 0.00195 2.07880 A24 2.02358 0.00000 0.00000 0.00509 0.00595 2.02953 A25 2.10591 0.00000 0.00000 -0.01379 -0.01472 2.09119 A26 1.73626 0.00000 0.00000 0.01633 0.01651 1.75277 A27 1.69791 0.00000 0.00000 -0.01273 -0.01218 1.68573 A28 1.64362 0.00000 0.00000 -0.02247 -0.02307 1.62055 A29 2.07703 0.00000 0.00000 -0.00211 -0.00211 2.07491 A30 2.02378 0.00000 0.00000 -0.00562 -0.00473 2.01905 A31 2.10627 0.00000 0.00000 0.01582 0.01474 2.12101 A32 2.09671 0.00000 0.00000 0.00324 0.00350 2.10021 A33 2.06881 0.00001 0.00000 -0.00087 -0.00141 2.06740 A34 2.09027 0.00000 0.00000 -0.00114 -0.00087 2.08940 A35 2.06908 -0.00001 0.00000 0.00152 0.00096 2.07004 A36 2.09663 0.00000 0.00000 -0.00365 -0.00341 2.09323 A37 2.09020 0.00000 0.00000 0.00022 0.00050 2.09070 A38 1.92275 0.00000 0.00000 -0.00866 -0.00776 1.91499 A39 1.88601 0.00000 0.00000 0.01106 0.01197 1.89798 A40 1.96919 0.00000 0.00000 -0.00197 -0.00490 1.96430 A41 1.83819 0.00000 0.00000 -0.00373 -0.00415 1.83404 A42 1.93668 0.00000 0.00000 0.00124 0.00198 1.93866 A43 1.90559 0.00000 0.00000 0.00239 0.00333 1.90892 A44 1.96917 0.00000 0.00000 0.00251 -0.00046 1.96871 A45 1.88595 0.00000 0.00000 -0.01121 -0.01039 1.87556 A46 1.92270 0.00000 0.00000 0.00772 0.00872 1.93142 A47 1.90569 0.00000 0.00000 -0.00151 -0.00064 1.90505 A48 1.93662 0.00000 0.00000 -0.00168 -0.00084 1.93578 A49 1.83830 0.00000 0.00000 0.00386 0.00343 1.84173 A50 1.84699 0.00000 0.00000 -0.01130 -0.01444 1.83255 D1 1.78247 -0.00001 0.00000 -0.12458 -0.12486 1.65760 D2 -2.37663 -0.00001 0.00000 -0.11955 -0.11919 -2.49581 D3 -0.30216 -0.00001 0.00000 -0.11863 -0.11859 -0.42075 D4 0.30283 -0.00001 0.00000 0.12246 0.12265 0.42548 D5 -1.78180 -0.00001 0.00000 0.12587 0.12629 -1.65551 D6 2.37753 -0.00001 0.00000 0.11527 0.11501 2.49254 D7 0.18693 0.00001 0.00000 0.06961 0.06913 0.25606 D8 -2.47047 0.00000 0.00000 0.05028 0.04995 -2.42052 D9 2.16099 0.00001 0.00000 0.05325 0.05227 2.21327 D10 -2.59298 0.00000 0.00000 0.01091 0.01095 -2.58202 D11 1.91845 0.00000 0.00000 0.01601 0.01636 1.93481 D12 0.00114 -0.00002 0.00000 0.00460 0.00438 0.00552 D13 -0.00218 0.00001 0.00000 0.03578 0.03575 0.03357 D14 -1.77394 0.00001 0.00000 0.04088 0.04116 -1.73278 D15 2.59194 0.00000 0.00000 0.02946 0.02918 2.62112 D16 1.77207 0.00000 0.00000 0.04989 0.04958 1.82165 D17 0.00031 0.00000 0.00000 0.05499 0.05499 0.05530 D18 -1.91700 -0.00001 0.00000 0.04358 0.04301 -1.87399 D19 1.11253 -0.00001 0.00000 -0.03296 -0.03246 1.08007 D20 -1.00165 0.00000 0.00000 -0.03260 -0.03222 -1.03387 D21 -3.12520 -0.00001 0.00000 -0.02419 -0.02309 3.13490 D22 3.11045 0.00000 0.00000 -0.04515 -0.04489 3.06557 D23 0.99627 0.00000 0.00000 -0.04479 -0.04465 0.95162 D24 -1.12727 0.00000 0.00000 -0.03638 -0.03552 -1.16279 D25 -0.92594 0.00000 0.00000 -0.04090 -0.04087 -0.96681 D26 -3.04012 0.00000 0.00000 -0.04054 -0.04063 -3.08075 D27 1.11952 0.00000 0.00000 -0.03213 -0.03150 1.08802 D28 -3.11088 0.00000 0.00000 -0.04642 -0.04659 3.12571 D29 -0.99681 0.00000 0.00000 -0.04800 -0.04810 -1.04491 D30 1.12681 0.00000 0.00000 -0.03833 -0.03908 1.08773 D31 0.92543 0.00000 0.00000 -0.04593 -0.04596 0.87948 D32 3.03950 0.00000 0.00000 -0.04751 -0.04746 2.99204 D33 -1.12007 0.00000 0.00000 -0.03784 -0.03844 -1.15851 D34 -1.11311 0.00000 0.00000 -0.05175 -0.05229 -1.16541 D35 1.00095 0.00000 0.00000 -0.05333 -0.05380 0.94715 D36 3.12457 0.00000 0.00000 -0.04366 -0.04478 3.07979 D37 -0.18870 0.00001 0.00000 -0.07838 -0.07811 -0.26681 D38 2.47176 0.00000 0.00000 -0.08488 -0.08498 2.38678 D39 -2.16143 0.00001 0.00000 -0.08239 -0.08141 -2.24285 D40 1.73932 0.00000 0.00000 -0.01448 -0.01406 1.72526 D41 -1.15243 0.00000 0.00000 -0.01982 -0.01948 -1.17191 D42 -0.09591 0.00000 0.00000 -0.00117 -0.00122 -0.09713 D43 -2.98766 0.00000 0.00000 -0.00651 -0.00663 -2.99429 D44 -2.80992 0.00000 0.00000 0.01526 0.01481 -2.79511 D45 0.58152 0.00000 0.00000 0.00991 0.00939 0.59091 D46 1.21340 0.00000 0.00000 -0.08443 -0.08469 1.12871 D47 -2.96115 0.00000 0.00000 -0.09242 -0.09282 -3.05397 D48 -0.96145 0.00000 0.00000 -0.08997 -0.08996 -1.05141 D49 3.00560 0.00000 0.00000 -0.08555 -0.08564 2.91997 D50 -1.16895 -0.00001 0.00000 -0.09353 -0.09377 -1.26272 D51 0.83075 -0.00001 0.00000 -0.09109 -0.09091 0.73984 D52 -0.55115 0.00000 0.00000 -0.10204 -0.10198 -0.65314 D53 1.55747 0.00000 0.00000 -0.11003 -0.11011 1.44736 D54 -2.72601 0.00000 0.00000 -0.10758 -0.10725 -2.83326 D55 1.15236 -0.00001 0.00000 -0.01458 -0.01495 1.13741 D56 -1.73989 0.00000 0.00000 -0.00602 -0.00647 -1.74637 D57 2.98692 0.00000 0.00000 -0.00369 -0.00352 2.98341 D58 0.09467 0.00000 0.00000 0.00486 0.00496 0.09963 D59 -0.58025 -0.00001 0.00000 0.01638 0.01696 -0.56330 D60 2.81068 0.00000 0.00000 0.02493 0.02543 2.83611 D61 0.96159 0.00000 0.00000 -0.08870 -0.08869 0.87291 D62 2.96123 0.00000 0.00000 -0.09157 -0.09115 2.87007 D63 -1.21340 0.00000 0.00000 -0.08224 -0.08185 -1.29525 D64 -0.83018 0.00000 0.00000 -0.09450 -0.09466 -0.92484 D65 1.16945 0.00000 0.00000 -0.09737 -0.09712 1.07233 D66 -3.00517 0.00000 0.00000 -0.08805 -0.08782 -3.09299 D67 2.72465 0.00000 0.00000 -0.11460 -0.11493 2.60972 D68 -1.55890 0.00000 0.00000 -0.11747 -0.11740 -1.67630 D69 0.54966 0.00000 0.00000 -0.10814 -0.10810 0.44156 D70 -0.00060 0.00000 0.00000 0.03110 0.03112 0.03053 D71 2.89260 0.00000 0.00000 0.02201 0.02209 2.91469 D72 -2.89329 0.00000 0.00000 0.02513 0.02510 -2.86819 D73 -0.00009 0.00000 0.00000 0.01605 0.01606 0.01597 D74 0.00077 0.00000 0.00000 0.13947 0.13933 0.14010 D75 -2.09657 0.00000 0.00000 0.15305 0.15316 -1.94340 D76 2.16799 0.00000 0.00000 0.15023 0.14986 2.31785 D77 -2.16659 0.00000 0.00000 0.15142 0.15166 -2.01493 D78 2.01926 0.00000 0.00000 0.16500 0.16549 2.18475 D79 0.00063 0.00000 0.00000 0.16217 0.16219 0.16282 D80 2.09812 0.00000 0.00000 0.15382 0.15359 2.25171 D81 0.00079 0.00000 0.00000 0.16740 0.16742 0.16821 D82 -2.01784 0.00000 0.00000 0.16457 0.16412 -1.85372 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.307295 0.001800 NO RMS Displacement 0.063054 0.001200 NO Predicted change in Energy=-1.300505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.591363 0.024869 0.152934 2 8 0 1.756848 1.153100 -0.085096 3 6 0 0.716541 0.660939 -0.868837 4 6 0 0.726049 -0.722402 -0.816556 5 1 0 3.409106 -0.004188 -0.590126 6 1 0 2.988683 0.078584 1.169093 7 1 0 0.384903 1.282537 -1.689598 8 1 0 0.430701 -1.410269 -1.597383 9 6 0 -1.087963 1.363818 0.355281 10 1 0 -0.921097 2.437794 0.293189 11 6 0 -1.146782 -1.367852 0.363969 12 1 0 -1.041065 -2.451221 0.324402 13 6 0 -0.780755 0.702897 1.528485 14 1 0 -0.294744 1.230937 2.345017 15 6 0 -0.829537 -0.707621 1.538291 16 1 0 -0.394434 -1.257122 2.368811 17 6 0 -2.090432 -0.762600 -0.654978 18 1 0 -1.814347 -1.101552 -1.663411 19 1 0 -3.098493 -1.163914 -0.484576 20 6 0 -2.133768 0.792613 -0.579029 21 1 0 -3.117959 1.108080 -0.204802 22 1 0 -2.043656 1.236283 -1.578748 23 8 0 1.776172 -1.123433 0.013009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423369 0.000000 3 C 2.227905 1.392375 0.000000 4 C 2.231081 2.261656 1.384362 0.000000 5 H 1.105299 2.079502 2.787468 2.786735 0.000000 6 H 1.092395 2.060337 3.107237 3.115106 1.810651 7 H 3.137694 2.115045 1.081673 2.213225 3.465589 8 H 3.129168 3.258303 2.214134 1.081704 3.444202 9 C 3.920608 2.886396 2.291012 3.002691 4.794670 10 H 4.263714 2.994149 2.681301 3.732488 5.049176 11 C 3.994739 3.871424 3.017910 2.306023 4.850360 12 H 4.399427 4.581172 3.768095 2.722736 5.160267 13 C 3.704463 3.040684 2.826802 3.130680 4.747991 14 H 3.819613 3.181279 3.417083 3.853972 4.884578 15 C 3.762754 3.575900 3.171369 2.822299 4.794901 16 H 3.933015 4.056951 3.923722 3.418768 4.979164 17 C 4.815811 4.335462 3.154568 2.821398 5.551964 18 H 4.896756 4.508655 3.184826 2.704539 5.444319 19 H 5.847571 5.394671 4.246438 3.864229 6.610972 20 C 4.842733 3.938377 2.868029 3.245034 5.599863 21 H 5.822172 4.876484 3.917176 4.301315 6.632359 22 H 5.094080 4.084329 2.907522 3.476874 5.678799 23 O 1.415172 2.278727 2.254874 1.397055 2.069529 6 7 8 9 10 6 H 0.000000 7 H 4.049850 0.000000 8 H 4.051338 2.694774 0.000000 9 C 4.351224 2.521403 3.716826 0.000000 10 H 4.649672 2.640398 4.495465 1.088634 0.000000 11 C 4.454488 3.686157 2.517371 2.732316 3.812988 12 H 4.832420 4.475548 2.634945 3.815452 4.890586 13 C 3.837654 3.471427 3.962846 1.381159 2.134366 14 H 3.673092 4.091785 4.800496 2.146137 2.461467 15 C 3.915767 3.981817 3.451720 2.399407 3.384125 16 H 3.830002 4.850559 4.054011 3.377071 4.270595 17 C 5.461888 3.373471 2.768341 2.558753 3.536790 18 H 5.699552 3.243650 2.267136 3.268149 4.141636 19 H 6.429006 4.423940 3.708671 3.337217 4.279985 20 C 5.459419 2.795906 3.530756 1.514238 2.222151 21 H 6.343384 3.808556 4.568846 2.121316 2.615786 22 H 5.849387 2.431528 3.623124 2.161037 2.491568 23 O 2.061929 3.259324 2.118002 3.808784 4.476170 11 12 13 14 15 11 C 0.000000 12 H 1.089234 0.000000 13 C 2.403763 3.386154 0.000000 14 H 3.377014 4.265931 1.087087 0.000000 15 C 1.384045 2.135043 1.411396 2.166753 0.000000 16 H 2.144220 2.454305 2.167272 2.490170 1.086752 17 C 1.514945 2.216257 2.937762 4.024755 2.530476 18 H 2.151007 2.524079 3.809535 4.880287 3.372822 19 H 2.137942 2.558244 3.592953 4.647894 3.073818 20 C 2.555581 3.540148 2.506054 3.481980 2.904267 21 H 3.215474 4.154777 2.937853 3.806208 3.401767 22 H 3.370467 4.269058 3.396221 4.295888 3.868951 23 O 2.954078 3.129986 3.488556 3.907686 3.047804 16 17 18 19 20 16 H 0.000000 17 C 3.502037 0.000000 18 H 4.277753 1.099113 0.000000 19 H 3.932231 1.098306 1.744297 0.000000 20 C 3.989543 1.557669 2.205850 2.183487 0.000000 21 H 4.431168 2.181264 2.951172 2.289238 1.099180 22 H 4.951790 2.202515 2.350579 2.840922 1.097452 23 O 3.206121 3.940436 3.962662 4.900162 4.394243 21 22 23 21 H 0.000000 22 H 1.748796 0.000000 23 O 5.383271 4.763721 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 -2.606246 -0.006680 0.161242 2 8 0 -1.782889 -1.144854 -0.068152 3 6 0 -0.758422 -0.677493 -0.887144 4 6 0 -0.760011 0.706741 -0.868402 5 1 0 -3.440636 0.008766 -0.563492 6 1 0 -2.980451 -0.033573 1.187192 7 1 0 -0.448686 -1.320608 -1.699846 8 1 0 -0.479280 1.373851 -1.672291 9 6 0 1.070201 -1.360221 0.312338 10 1 0 0.896743 -2.434468 0.280264 11 6 0 1.142472 1.370497 0.253083 12 1 0 1.041141 2.453143 0.189532 13 6 0 0.793150 -0.669376 1.475772 14 1 0 0.323402 -1.174811 2.315790 15 6 0 0.848995 0.740680 1.450072 16 1 0 0.435696 1.312517 2.276641 17 6 0 2.059594 0.735601 -0.772029 18 1 0 1.762142 1.051475 -1.781878 19 1 0 3.073229 1.135470 -0.634461 20 6 0 2.097102 -0.817523 -0.659192 21 1 0 3.088060 -1.129140 -0.299894 22 1 0 1.981971 -1.284824 -1.645485 23 8 0 -1.788904 1.133459 -0.025163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9632597 0.9999796 0.9276221 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 649.6917246132 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008953 -0.000504 0.002376 Ang= 1.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490169732 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363880 0.002778038 0.000905322 2 8 0.003975197 -0.001277941 -0.000960856 3 6 -0.003563150 0.000005131 0.000175619 4 6 0.002245739 0.000063665 0.000267591 5 1 -0.000003308 0.000649080 0.000240614 6 1 -0.000123254 -0.000563020 0.000216391 7 1 0.000168173 0.000059241 -0.000037153 8 1 -0.000218528 -0.000123543 0.000283312 9 6 -0.000326965 0.000677562 -0.000928874 10 1 -0.000238889 0.000097787 0.000100293 11 6 0.000157759 0.000117524 0.000789221 12 1 0.000383569 0.000105734 -0.000073244 13 6 0.000489272 -0.000467747 0.001382983 14 1 -0.000012314 -0.000060944 -0.000080228 15 6 -0.000476251 -0.000275181 -0.001339188 16 1 -0.000065132 -0.000069228 0.000121274 17 6 0.000405846 0.000635647 -0.000060296 18 1 -0.000383716 0.000155062 -0.000050884 19 1 -0.000140524 0.000217154 0.000548685 20 6 -0.000560500 -0.000627821 -0.000065027 21 1 -0.000073569 -0.000191707 -0.000353379 22 1 0.000350116 -0.000080472 -0.000101560 23 8 -0.001625691 -0.001824021 -0.000980615 ------------------------------------------------------------------- Cartesian Forces: Max 0.003975197 RMS 0.000946427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001881777 RMS 0.000369343 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03828 0.00020 0.00269 0.00316 0.00501 Eigenvalues --- 0.01345 0.01443 0.01500 0.01609 0.02320 Eigenvalues --- 0.02388 0.02528 0.02795 0.03197 0.03521 Eigenvalues --- 0.03611 0.04078 0.04361 0.04641 0.05085 Eigenvalues --- 0.05187 0.05464 0.06242 0.07197 0.07453 Eigenvalues --- 0.07503 0.07956 0.08523 0.09032 0.09429 Eigenvalues --- 0.09569 0.10403 0.10660 0.10965 0.11807 Eigenvalues --- 0.11865 0.12583 0.14548 0.18520 0.18890 Eigenvalues --- 0.22863 0.25397 0.25549 0.25838 0.28630 Eigenvalues --- 0.28690 0.29879 0.30410 0.31505 0.31809 Eigenvalues --- 0.31914 0.32793 0.34002 0.35270 0.35272 Eigenvalues --- 0.35972 0.36063 0.37897 0.38791 0.39285 Eigenvalues --- 0.41463 0.41517 0.43825 Eigenvectors required to have negative eigenvalues: R8 R10 D15 D10 D8 1 -0.56496 -0.56178 -0.17544 0.17500 0.15277 D38 R6 D59 D16 D45 1 -0.15133 0.12029 -0.11615 0.11534 0.11476 RFO step: Lambda0=3.336090085D-10 Lambda=-7.23175227D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03569732 RMS(Int)= 0.00135847 Iteration 2 RMS(Cart)= 0.00162811 RMS(Int)= 0.00042335 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00042335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68978 -0.00170 0.00000 -0.00879 -0.00898 2.68080 R2 2.08871 -0.00018 0.00000 -0.00163 -0.00163 2.08708 R3 2.06433 0.00013 0.00000 0.00216 0.00216 2.06649 R4 2.67429 0.00182 0.00000 0.01381 0.01384 2.68812 R5 2.63121 0.00188 0.00000 0.00525 0.00518 2.63639 R6 2.61606 0.00020 0.00000 -0.00144 -0.00148 2.61459 R7 2.04407 0.00001 0.00000 -0.00024 -0.00024 2.04382 R8 4.32939 0.00026 0.00000 -0.00516 -0.00523 4.32416 R9 2.04412 -0.00007 0.00000 -0.00094 -0.00094 2.04319 R10 4.35775 0.00007 0.00000 0.01827 0.01826 4.37601 R11 2.64005 -0.00075 0.00000 -0.01211 -0.01199 2.62806 R12 2.05722 0.00005 0.00000 0.00031 0.00031 2.05753 R13 2.61001 0.00112 0.00000 0.00426 0.00420 2.61421 R14 2.86150 0.00029 0.00000 0.00157 0.00168 2.86317 R15 2.05835 -0.00006 0.00000 -0.00044 -0.00044 2.05791 R16 2.61547 -0.00100 0.00000 -0.00294 -0.00300 2.61247 R17 2.86283 0.00020 0.00000 -0.00117 -0.00107 2.86176 R18 2.05430 -0.00010 0.00000 -0.00010 -0.00010 2.05420 R19 2.66715 -0.00003 0.00000 0.00052 0.00040 2.66755 R20 2.05366 0.00010 0.00000 0.00070 0.00070 2.05436 R21 2.07702 -0.00010 0.00000 -0.00063 -0.00063 2.07639 R22 2.07550 0.00014 0.00000 0.00075 0.00075 2.07625 R23 2.94357 -0.00073 0.00000 -0.00164 -0.00138 2.94219 R24 2.07715 -0.00011 0.00000 -0.00075 -0.00075 2.07640 R25 2.07388 0.00009 0.00000 0.00076 0.00076 2.07464 A1 1.92003 -0.00062 0.00000 -0.00397 -0.00337 1.91666 A2 1.90692 0.00054 0.00000 0.00844 0.00898 1.91590 A3 1.86388 0.00003 0.00000 0.01104 0.00872 1.87261 A4 1.93645 -0.00001 0.00000 -0.00578 -0.00583 1.93062 A5 1.91598 0.00031 0.00000 0.00119 0.00173 1.91771 A6 1.91919 -0.00026 0.00000 -0.01029 -0.00975 1.90944 A7 1.82555 0.00045 0.00000 0.02534 0.02239 1.84794 A8 1.90373 -0.00062 0.00000 -0.00217 -0.00312 1.90061 A9 2.04099 0.00020 0.00000 -0.01173 -0.01141 2.02958 A10 1.75106 0.00067 0.00000 0.02508 0.02540 1.77645 A11 2.22056 0.00011 0.00000 -0.00254 -0.00259 2.21797 A12 1.86691 0.00014 0.00000 0.00778 0.00783 1.87473 A13 1.55843 -0.00009 0.00000 0.00049 0.00051 1.55894 A14 2.22220 -0.00008 0.00000 0.00197 0.00199 2.22419 A15 1.86863 -0.00019 0.00000 -0.00761 -0.00769 1.86094 A16 1.89065 0.00044 0.00000 0.01218 0.01153 1.90218 A17 1.54059 -0.00003 0.00000 -0.00861 -0.00863 1.53196 A18 2.03905 -0.00020 0.00000 -0.00446 -0.00425 2.03480 A19 1.79891 -0.00013 0.00000 -0.00240 -0.00172 1.79719 A20 1.72284 0.00015 0.00000 0.00522 0.00525 1.72809 A21 1.70304 -0.00017 0.00000 0.00465 0.00478 1.70782 A22 1.66953 0.00006 0.00000 -0.00899 -0.00918 1.66035 A23 2.07880 0.00005 0.00000 -0.00023 -0.00032 2.07848 A24 2.02953 0.00007 0.00000 -0.00326 -0.00305 2.02648 A25 2.09119 -0.00014 0.00000 0.00306 0.00295 2.09414 A26 1.75277 -0.00020 0.00000 -0.00864 -0.00862 1.74415 A27 1.68573 0.00013 0.00000 0.00344 0.00360 1.68933 A28 1.62055 0.00009 0.00000 0.00720 0.00702 1.62757 A29 2.07491 -0.00002 0.00000 0.00158 0.00151 2.07642 A30 2.01905 0.00015 0.00000 0.00264 0.00286 2.02191 A31 2.12101 -0.00014 0.00000 -0.00519 -0.00532 2.11569 A32 2.10021 0.00019 0.00000 -0.00061 -0.00060 2.09961 A33 2.06740 -0.00034 0.00000 -0.00143 -0.00144 2.06596 A34 2.08940 0.00014 0.00000 0.00136 0.00135 2.09076 A35 2.07004 0.00035 0.00000 0.00161 0.00161 2.07165 A36 2.09323 -0.00018 0.00000 0.00063 0.00062 2.09385 A37 2.09070 -0.00015 0.00000 -0.00108 -0.00109 2.08961 A38 1.91499 0.00005 0.00000 0.00470 0.00478 1.91977 A39 1.89798 -0.00015 0.00000 -0.00587 -0.00575 1.89223 A40 1.96430 0.00042 0.00000 0.00339 0.00306 1.96736 A41 1.83404 0.00016 0.00000 0.00184 0.00180 1.83584 A42 1.93866 -0.00028 0.00000 -0.00121 -0.00112 1.93754 A43 1.90892 -0.00021 0.00000 -0.00316 -0.00307 1.90585 A44 1.96871 -0.00019 0.00000 0.00074 0.00042 1.96913 A45 1.87556 0.00021 0.00000 0.00440 0.00448 1.88004 A46 1.93142 0.00007 0.00000 -0.00402 -0.00390 1.92752 A47 1.90505 -0.00011 0.00000 -0.00062 -0.00054 1.90450 A48 1.93578 0.00004 0.00000 0.00011 0.00021 1.93599 A49 1.84173 0.00001 0.00000 -0.00049 -0.00054 1.84119 A50 1.83255 -0.00002 0.00000 0.01591 0.01330 1.84585 D1 1.65760 0.00080 0.00000 0.13117 0.13085 1.78846 D2 -2.49581 0.00074 0.00000 0.12692 0.12726 -2.36856 D3 -0.42075 0.00074 0.00000 0.12547 0.12553 -0.29522 D4 0.42548 -0.00038 0.00000 -0.11465 -0.11455 0.31093 D5 -1.65551 0.00017 0.00000 -0.11696 -0.11657 -1.77208 D6 2.49254 0.00014 0.00000 -0.10378 -0.10412 2.38842 D7 0.25606 -0.00061 0.00000 -0.08779 -0.08832 0.16774 D8 -2.42052 -0.00007 0.00000 -0.05755 -0.05810 -2.47863 D9 2.21327 -0.00036 0.00000 -0.06865 -0.06916 2.14411 D10 -2.58202 0.00029 0.00000 0.00326 0.00328 -2.57874 D11 1.93481 0.00053 0.00000 0.02026 0.02034 1.95515 D12 0.00552 0.00057 0.00000 0.02107 0.02076 0.02629 D13 0.03357 -0.00033 0.00000 -0.03406 -0.03415 -0.00058 D14 -1.73278 -0.00008 0.00000 -0.01706 -0.01709 -1.74987 D15 2.62112 -0.00004 0.00000 -0.01625 -0.01667 2.60445 D16 1.82165 -0.00028 0.00000 -0.02804 -0.02810 1.79354 D17 0.05530 -0.00004 0.00000 -0.01104 -0.01105 0.04425 D18 -1.87399 0.00001 0.00000 -0.01023 -0.01062 -1.88461 D19 1.08007 0.00026 0.00000 -0.00155 -0.00114 1.07893 D20 -1.03387 0.00021 0.00000 -0.00381 -0.00339 -1.03726 D21 3.13490 0.00037 0.00000 -0.00593 -0.00536 3.12953 D22 3.06557 -0.00009 0.00000 0.00904 0.00899 3.07455 D23 0.95162 -0.00014 0.00000 0.00678 0.00673 0.95836 D24 -1.16279 0.00002 0.00000 0.00466 0.00476 -1.15803 D25 -0.96681 0.00002 0.00000 0.00830 0.00824 -0.95857 D26 -3.08075 -0.00003 0.00000 0.00604 0.00598 -3.07477 D27 1.08802 0.00013 0.00000 0.00392 0.00401 1.09203 D28 3.12571 -0.00011 0.00000 0.01000 0.01011 3.13582 D29 -1.04491 -0.00015 0.00000 0.01050 0.01058 -1.03433 D30 1.08773 -0.00026 0.00000 0.00690 0.00687 1.09460 D31 0.87948 0.00002 0.00000 0.01265 0.01262 0.89209 D32 2.99204 -0.00002 0.00000 0.01316 0.01309 3.00513 D33 -1.15851 -0.00012 0.00000 0.00956 0.00938 -1.14913 D34 -1.16541 0.00025 0.00000 0.01957 0.01922 -1.14619 D35 0.94715 0.00021 0.00000 0.02007 0.01969 0.96684 D36 3.07979 0.00010 0.00000 0.01647 0.01598 3.09577 D37 -0.26681 0.00009 0.00000 0.05803 0.05820 -0.20861 D38 2.38678 0.00036 0.00000 0.07531 0.07509 2.46187 D39 -2.24285 0.00019 0.00000 0.06288 0.06311 -2.17974 D40 1.72526 0.00005 0.00000 0.00622 0.00633 1.73159 D41 -1.17191 0.00007 0.00000 0.00914 0.00927 -1.16264 D42 -0.09713 -0.00003 0.00000 -0.00269 -0.00269 -0.09981 D43 -2.99429 -0.00002 0.00000 0.00023 0.00025 -2.99404 D44 -2.79511 -0.00001 0.00000 -0.00079 -0.00086 -2.79596 D45 0.59091 0.00000 0.00000 0.00213 0.00208 0.59299 D46 1.12871 -0.00007 0.00000 0.02973 0.02973 1.15845 D47 -3.05397 -0.00019 0.00000 0.03236 0.03233 -3.02164 D48 -1.05141 -0.00003 0.00000 0.03215 0.03216 -1.01925 D49 2.91997 0.00014 0.00000 0.03021 0.03023 2.95019 D50 -1.26272 0.00002 0.00000 0.03284 0.03282 -1.22990 D51 0.73984 0.00018 0.00000 0.03263 0.03265 0.77249 D52 -0.65314 0.00012 0.00000 0.02905 0.02906 -0.62407 D53 1.44736 0.00000 0.00000 0.03168 0.03166 1.47903 D54 -2.83326 0.00016 0.00000 0.03147 0.03149 -2.80177 D55 1.13741 0.00014 0.00000 0.00454 0.00443 1.14184 D56 -1.74637 0.00008 0.00000 -0.00032 -0.00041 -1.74678 D57 2.98341 -0.00003 0.00000 -0.00309 -0.00310 2.98031 D58 0.09963 -0.00008 0.00000 -0.00795 -0.00794 0.09169 D59 -0.56330 -0.00003 0.00000 -0.00519 -0.00511 -0.56841 D60 2.83611 -0.00008 0.00000 -0.01005 -0.00995 2.82616 D61 0.87291 -0.00008 0.00000 0.03195 0.03192 0.90483 D62 2.87007 0.00005 0.00000 0.03344 0.03345 2.90353 D63 -1.29525 -0.00005 0.00000 0.02759 0.02757 -1.26767 D64 -0.92484 0.00008 0.00000 0.03758 0.03757 -0.88727 D65 1.07233 0.00021 0.00000 0.03907 0.03910 1.11143 D66 -3.09299 0.00011 0.00000 0.03321 0.03322 -3.05978 D67 2.60972 0.00011 0.00000 0.03977 0.03974 2.64946 D68 -1.67630 0.00024 0.00000 0.04126 0.04127 -1.63503 D69 0.44156 0.00014 0.00000 0.03541 0.03539 0.47695 D70 0.03053 0.00003 0.00000 -0.01346 -0.01343 0.01710 D71 2.91469 0.00008 0.00000 -0.00835 -0.00835 2.90634 D72 -2.86819 0.00003 0.00000 -0.01027 -0.01023 -2.87843 D73 0.01597 0.00008 0.00000 -0.00516 -0.00515 0.01082 D74 0.14010 -0.00006 0.00000 -0.04372 -0.04376 0.09634 D75 -1.94340 -0.00013 0.00000 -0.04930 -0.04929 -1.99270 D76 2.31785 -0.00009 0.00000 -0.04840 -0.04844 2.26941 D77 -2.01493 -0.00022 0.00000 -0.05146 -0.05145 -2.06638 D78 2.18475 -0.00029 0.00000 -0.05704 -0.05699 2.12776 D79 0.16282 -0.00025 0.00000 -0.05614 -0.05613 0.10669 D80 2.25171 -0.00013 0.00000 -0.05113 -0.05117 2.20054 D81 0.16821 -0.00019 0.00000 -0.05671 -0.05671 0.11150 D82 -1.85372 -0.00016 0.00000 -0.05580 -0.05585 -1.90958 Item Value Threshold Converged? Maximum Force 0.001882 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.200308 0.001800 NO RMS Displacement 0.035517 0.001200 NO Predicted change in Energy=-4.231112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580821 0.024806 0.171728 2 8 0 1.779405 1.154452 -0.135040 3 6 0 0.708516 0.669987 -0.886603 4 6 0 0.726258 -0.713049 -0.852157 5 1 0 3.467018 0.004416 -0.487076 6 1 0 2.882684 0.059655 1.222198 7 1 0 0.371617 1.297755 -1.700327 8 1 0 0.407343 -1.394002 -1.629078 9 6 0 -1.084717 1.362984 0.354418 10 1 0 -0.927567 2.438758 0.295255 11 6 0 -1.133512 -1.369433 0.361437 12 1 0 -1.016145 -2.451081 0.314699 13 6 0 -0.769878 0.700821 1.527518 14 1 0 -0.285695 1.231100 2.343616 15 6 0 -0.806050 -0.710317 1.531704 16 1 0 -0.358050 -1.258581 2.356651 17 6 0 -2.102735 -0.766882 -0.633995 18 1 0 -1.871298 -1.123928 -1.647044 19 1 0 -3.108408 -1.151862 -0.415900 20 6 0 -2.127885 0.789003 -0.582573 21 1 0 -3.113788 1.121540 -0.229385 22 1 0 -2.017000 1.216361 -1.587736 23 8 0 1.784403 -1.132224 -0.052968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418617 0.000000 3 C 2.245406 1.395119 0.000000 4 C 2.243251 2.260738 1.383579 0.000000 5 H 1.104438 2.072329 2.865648 2.856537 0.000000 6 H 1.093537 2.063468 3.089750 3.090338 1.807239 7 H 3.163158 2.110101 1.081545 2.210994 3.567381 8 H 3.159102 3.257195 2.214051 1.081208 3.552654 9 C 3.906439 2.913117 2.288244 3.007552 4.824118 10 H 4.260424 3.026928 2.683674 3.739730 5.084332 11 C 3.971922 3.886074 3.018262 2.315684 4.875686 12 H 4.369053 4.584456 3.762798 2.723651 5.174076 13 C 3.677275 3.077129 2.831003 3.146474 4.742874 14 H 3.793304 3.227111 3.426020 3.875142 4.858027 15 C 3.723014 3.597218 3.169756 2.833860 4.779688 16 H 3.880456 4.074305 3.921177 3.430711 4.930831 17 C 4.817848 4.360217 3.167260 2.837903 5.624823 18 H 4.944582 4.561228 3.232931 2.747356 5.578199 19 H 5.839279 5.411902 4.255538 3.884268 6.676696 20 C 4.829584 3.949780 2.855131 3.236506 5.650455 21 H 5.813113 4.894213 3.904592 4.301106 6.679923 22 H 5.065124 4.065323 2.866801 3.433535 5.723174 23 O 1.422494 2.288153 2.258416 1.390712 2.076437 6 7 8 9 10 6 H 0.000000 7 H 4.047160 0.000000 8 H 4.046011 2.692936 0.000000 9 C 4.265206 2.519352 3.709645 0.000000 10 H 4.586651 2.640476 4.491669 1.088800 0.000000 11 C 4.348912 3.691906 2.517337 2.732862 3.814330 12 H 4.725275 4.476603 2.630970 3.814888 4.890680 13 C 3.720958 3.475387 3.967143 1.383383 2.136296 14 H 3.559282 4.097557 4.811835 2.147729 2.462970 15 C 3.780927 3.983123 3.454025 2.400466 3.385299 16 H 3.677919 4.850395 4.060813 3.377808 4.271301 17 C 5.383588 3.394437 2.771996 2.559228 3.538453 18 H 5.677479 3.301220 2.294660 3.287749 4.166040 19 H 6.328058 4.445329 3.727054 3.318609 4.260794 20 C 5.375403 2.784908 3.505433 1.515126 2.221045 21 H 6.260381 3.787184 4.548126 2.125147 2.605739 22 H 5.765466 2.392654 3.562743 2.159308 2.495351 23 O 2.062242 3.257998 2.109252 3.824118 4.497549 11 12 13 14 15 11 C 0.000000 12 H 1.089000 0.000000 13 C 2.403732 3.386157 0.000000 14 H 3.377958 4.267144 1.087035 0.000000 15 C 1.382458 2.134362 1.411608 2.167734 0.000000 16 H 2.143480 2.454529 2.167099 2.490766 1.087122 17 C 1.514379 2.217481 2.933052 4.019917 2.524845 18 H 2.153740 2.518145 3.823699 4.897516 3.377908 19 H 2.133495 2.568911 3.560622 4.610981 3.047782 20 C 2.557104 3.541074 2.510865 3.485928 2.909532 21 H 3.236589 4.178486 2.959328 3.824977 3.432607 22 H 3.356510 4.251011 3.394981 4.295714 3.861268 23 O 2.956726 3.117312 3.518855 3.951484 3.065883 16 17 18 19 20 16 H 0.000000 17 C 3.497092 0.000000 18 H 4.282245 1.098779 0.000000 19 H 3.906775 1.098705 1.745548 0.000000 20 C 3.995491 1.556937 2.204142 2.180863 0.000000 21 H 4.466167 2.179925 2.931836 2.281047 1.098784 22 H 4.943241 2.202322 2.345570 2.858820 1.097853 23 O 3.226816 3.947266 3.988144 4.906292 4.390626 21 22 23 21 H 0.000000 22 H 1.748442 0.000000 23 O 5.394705 4.724619 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 -2.589561 -0.002462 0.207410 2 8 0 -1.804257 -1.145295 -0.092096 3 6 0 -0.752820 -0.688284 -0.887067 4 6 0 -0.761203 0.695268 -0.889156 5 1 0 -3.494440 0.006444 -0.425754 6 1 0 -2.860888 -0.007317 1.266740 7 1 0 -0.443572 -1.339741 -1.693112 8 1 0 -0.460960 1.353139 -1.692941 9 6 0 1.071602 -1.360245 0.319589 10 1 0 0.906304 -2.436116 0.293823 11 6 0 1.137071 1.370998 0.252044 12 1 0 1.024922 2.451795 0.179788 13 6 0 0.795084 -0.665002 1.483171 14 1 0 0.331697 -1.170090 2.326856 15 6 0 0.839879 0.745469 1.448531 16 1 0 0.419427 1.318507 2.271138 17 6 0 2.073219 0.735611 -0.754561 18 1 0 1.814518 1.067170 -1.769675 19 1 0 3.087126 1.119395 -0.576076 20 6 0 2.090467 -0.818492 -0.662258 21 1 0 3.084218 -1.148230 -0.329005 22 1 0 1.947760 -1.271653 -1.651986 23 8 0 -1.793060 1.142735 -0.071157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541826 0.9980270 0.9266317 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 649.0571983555 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= 0.999998 0.001926 0.000074 0.000513 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490513192 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020208 -0.000947758 -0.000131250 2 8 -0.000970629 0.000559711 0.000174372 3 6 0.000592530 -0.000151263 0.000024276 4 6 -0.000424608 0.000123730 -0.000219615 5 1 0.000119439 -0.000189935 0.000068331 6 1 -0.000035346 0.000128522 0.000004201 7 1 0.000095321 -0.000027998 -0.000035129 8 1 -0.000184811 -0.000013052 0.000053101 9 6 -0.000064257 -0.000128672 0.000184938 10 1 -0.000061305 0.000011008 0.000089049 11 6 0.000004663 -0.000064473 0.000038934 12 1 0.000079419 0.000000358 -0.000008656 13 6 0.000101405 0.000004540 -0.000264721 14 1 0.000010119 -0.000011002 0.000005625 15 6 0.000070352 0.000054744 0.000040775 16 1 -0.000044314 -0.000005717 0.000016522 17 6 -0.000069962 -0.000020455 -0.000073006 18 1 -0.000136077 -0.000073384 -0.000015374 19 1 0.000033767 0.000050007 0.000135997 20 6 0.000080037 0.000073369 0.000032801 21 1 -0.000032891 0.000082487 -0.000142390 22 1 0.000163228 -0.000053548 -0.000014740 23 8 0.000694131 0.000598782 0.000035961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970629 RMS 0.000243219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624570 RMS 0.000101750 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 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03828 0.00051 0.00299 0.00321 0.00505 Eigenvalues --- 0.01345 0.01443 0.01499 0.01609 0.02320 Eigenvalues --- 0.02404 0.02530 0.02795 0.03197 0.03538 Eigenvalues --- 0.03618 0.04079 0.04361 0.04642 0.05087 Eigenvalues --- 0.05189 0.05465 0.06250 0.07200 0.07453 Eigenvalues --- 0.07504 0.07958 0.08524 0.09039 0.09525 Eigenvalues --- 0.09580 0.10422 0.10662 0.10981 0.11810 Eigenvalues --- 0.11866 0.12641 0.14562 0.18578 0.18903 Eigenvalues --- 0.23132 0.25488 0.25791 0.25867 0.28650 Eigenvalues --- 0.29174 0.29883 0.30413 0.31509 0.31893 Eigenvalues --- 0.31926 0.32793 0.34003 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.38032 0.38793 0.39355 Eigenvalues --- 0.41535 0.41555 0.43830 Eigenvectors required to have negative eigenvalues: R8 R10 D15 D10 D8 1 0.56500 0.56205 0.17525 -0.17487 -0.15353 D38 R6 D59 D16 D45 1 0.15189 -0.12061 0.11580 -0.11569 -0.11486 RFO step: Lambda0=1.110566567D-07 Lambda=-1.68321331D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03969675 RMS(Int)= 0.00094251 Iteration 2 RMS(Cart)= 0.00118016 RMS(Int)= 0.00025811 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00025811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68080 0.00061 0.00000 0.00656 0.00675 2.68755 R2 2.08708 0.00006 0.00000 0.00033 0.00033 2.08741 R3 2.06649 0.00000 0.00000 0.00011 0.00011 2.06659 R4 2.68812 -0.00062 0.00000 -0.00704 -0.00687 2.68126 R5 2.63639 -0.00033 0.00000 -0.00541 -0.00547 2.63092 R6 2.61459 -0.00014 0.00000 -0.00033 -0.00062 2.61397 R7 2.04382 -0.00002 0.00000 -0.00013 -0.00013 2.04369 R8 4.32416 -0.00006 0.00000 0.01885 0.01883 4.34298 R9 2.04319 0.00002 0.00000 0.00022 0.00022 2.04341 R10 4.37601 -0.00002 0.00000 -0.02522 -0.02524 4.35077 R11 2.62806 0.00025 0.00000 0.00509 0.00501 2.63307 R12 2.05753 0.00000 0.00000 0.00028 0.00028 2.05781 R13 2.61421 -0.00018 0.00000 -0.00123 -0.00120 2.61301 R14 2.86317 -0.00005 0.00000 -0.00112 -0.00113 2.86205 R15 2.05791 0.00001 0.00000 -0.00013 -0.00013 2.05778 R16 2.61247 0.00002 0.00000 0.00048 0.00054 2.61301 R17 2.86176 0.00006 0.00000 0.00077 0.00076 2.86252 R18 2.05420 0.00000 0.00000 0.00006 0.00006 2.05426 R19 2.66755 -0.00006 0.00000 -0.00069 -0.00059 2.66696 R20 2.05436 0.00000 0.00000 -0.00006 -0.00006 2.05430 R21 2.07639 0.00001 0.00000 -0.00087 -0.00087 2.07552 R22 2.07625 -0.00002 0.00000 0.00000 0.00000 2.07625 R23 2.94219 0.00006 0.00000 0.00168 0.00165 2.94384 R24 2.07640 0.00001 0.00000 -0.00011 -0.00011 2.07629 R25 2.07464 0.00001 0.00000 0.00093 0.00093 2.07557 A1 1.91666 0.00022 0.00000 0.00273 0.00275 1.91941 A2 1.91590 -0.00012 0.00000 -0.00613 -0.00616 1.90974 A3 1.87261 -0.00005 0.00000 -0.00011 -0.00009 1.87252 A4 1.93062 -0.00004 0.00000 -0.00119 -0.00119 1.92943 A5 1.91771 -0.00007 0.00000 0.00011 0.00014 1.91785 A6 1.90944 0.00006 0.00000 0.00462 0.00458 1.91402 A7 1.84794 -0.00013 0.00000 -0.00127 -0.00151 1.84642 A8 1.90061 0.00016 0.00000 0.00186 0.00183 1.90244 A9 2.02958 -0.00004 0.00000 0.00354 0.00359 2.03317 A10 1.77645 -0.00022 0.00000 0.00557 0.00594 1.78239 A11 2.21797 -0.00004 0.00000 0.00144 0.00134 2.21931 A12 1.87473 -0.00002 0.00000 -0.00525 -0.00581 1.86892 A13 1.55894 0.00006 0.00000 -0.01128 -0.01107 1.54787 A14 2.22419 0.00004 0.00000 -0.00153 -0.00167 2.22252 A15 1.86094 0.00005 0.00000 0.00762 0.00707 1.86801 A16 1.90218 -0.00012 0.00000 -0.00143 -0.00143 1.90076 A17 1.53196 -0.00001 0.00000 0.01255 0.01276 1.54473 A18 2.03480 0.00008 0.00000 -0.00214 -0.00206 2.03274 A19 1.79719 -0.00002 0.00000 -0.01257 -0.01224 1.78495 A20 1.72809 0.00000 0.00000 0.00848 0.00859 1.73668 A21 1.70782 -0.00003 0.00000 -0.00934 -0.00916 1.69866 A22 1.66035 0.00001 0.00000 -0.01540 -0.01561 1.64474 A23 2.07848 -0.00002 0.00000 -0.00256 -0.00252 2.07597 A24 2.02648 -0.00002 0.00000 -0.00310 -0.00280 2.02368 A25 2.09414 0.00005 0.00000 0.01285 0.01236 2.10650 A26 1.74415 0.00003 0.00000 -0.00814 -0.00801 1.73614 A27 1.68933 -0.00006 0.00000 0.00828 0.00844 1.69777 A28 1.62757 0.00000 0.00000 0.01619 0.01596 1.64353 A29 2.07642 -0.00002 0.00000 0.00078 0.00081 2.07723 A30 2.02191 0.00002 0.00000 0.00178 0.00209 2.02400 A31 2.11569 0.00001 0.00000 -0.00920 -0.00970 2.10599 A32 2.09961 -0.00001 0.00000 -0.00315 -0.00300 2.09661 A33 2.06596 0.00005 0.00000 0.00339 0.00306 2.06902 A34 2.09076 -0.00003 0.00000 -0.00081 -0.00064 2.09012 A35 2.07165 -0.00002 0.00000 -0.00254 -0.00284 2.06880 A36 2.09385 0.00001 0.00000 0.00294 0.00308 2.09693 A37 2.08961 0.00001 0.00000 0.00091 0.00106 2.09067 A38 1.91977 0.00001 0.00000 0.00235 0.00283 1.92260 A39 1.89223 0.00001 0.00000 -0.00682 -0.00638 1.88584 A40 1.96736 -0.00006 0.00000 0.00339 0.00193 1.96928 A41 1.83584 -0.00001 0.00000 0.00260 0.00238 1.83821 A42 1.93754 0.00004 0.00000 -0.00112 -0.00074 1.93680 A43 1.90585 0.00002 0.00000 -0.00068 -0.00019 1.90566 A44 1.96913 0.00001 0.00000 0.00112 -0.00034 1.96879 A45 1.88004 -0.00001 0.00000 0.00585 0.00628 1.88632 A46 1.92752 -0.00001 0.00000 -0.00531 -0.00483 1.92269 A47 1.90450 0.00000 0.00000 0.00077 0.00125 1.90575 A48 1.93599 0.00000 0.00000 0.00026 0.00064 1.93663 A49 1.84119 0.00000 0.00000 -0.00268 -0.00290 1.83829 A50 1.84585 0.00013 0.00000 0.00311 0.00282 1.84867 D1 1.78846 -0.00007 0.00000 -0.00399 -0.00401 1.78445 D2 -2.36856 -0.00006 0.00000 -0.00767 -0.00770 -2.37626 D3 -0.29522 -0.00009 0.00000 -0.00560 -0.00567 -0.30089 D4 0.31093 0.00000 0.00000 -0.01283 -0.01276 0.29816 D5 -1.77208 -0.00020 0.00000 -0.01611 -0.01610 -1.78818 D6 2.38842 -0.00015 0.00000 -0.01767 -0.01766 2.37077 D7 0.16774 0.00012 0.00000 0.02182 0.02190 0.18964 D8 -2.47863 -0.00001 0.00000 0.01007 0.01012 -2.46850 D9 2.14411 0.00005 0.00000 0.01920 0.01882 2.16293 D10 -2.57874 -0.00019 0.00000 -0.02026 -0.02033 -2.59907 D11 1.95515 -0.00023 0.00000 -0.04266 -0.04256 1.91259 D12 0.02629 -0.00017 0.00000 -0.03123 -0.03123 -0.00495 D13 -0.00058 -0.00003 0.00000 -0.00609 -0.00609 -0.00667 D14 -1.74987 -0.00007 0.00000 -0.02850 -0.02833 -1.77820 D15 2.60445 -0.00002 0.00000 -0.01707 -0.01700 2.58745 D16 1.79354 0.00000 0.00000 -0.02502 -0.02522 1.76833 D17 0.04425 -0.00003 0.00000 -0.04742 -0.04745 -0.00320 D18 -1.88461 0.00002 0.00000 -0.03600 -0.03613 -1.92074 D19 1.07893 -0.00006 0.00000 0.03562 0.03574 1.11468 D20 -1.03726 -0.00002 0.00000 0.03862 0.03867 -0.99859 D21 3.12953 -0.00007 0.00000 0.03051 0.03086 -3.12279 D22 3.07455 0.00002 0.00000 0.03818 0.03821 3.11276 D23 0.95836 0.00005 0.00000 0.04118 0.04113 0.99949 D24 -1.15803 0.00000 0.00000 0.03307 0.03332 -1.12471 D25 -0.95857 -0.00001 0.00000 0.03404 0.03407 -0.92450 D26 -3.07477 0.00002 0.00000 0.03704 0.03700 -3.03777 D27 1.09203 -0.00003 0.00000 0.02893 0.02918 1.12122 D28 3.13582 0.00007 0.00000 0.03940 0.03938 -3.10798 D29 -1.03433 0.00005 0.00000 0.04052 0.04056 -0.99377 D30 1.09460 0.00005 0.00000 0.03517 0.03492 1.12952 D31 0.89209 0.00003 0.00000 0.03519 0.03513 0.92722 D32 3.00513 0.00000 0.00000 0.03631 0.03631 3.04144 D33 -1.14913 0.00000 0.00000 0.03096 0.03067 -1.11846 D34 -1.14619 -0.00005 0.00000 0.03532 0.03519 -1.11101 D35 0.96684 -0.00008 0.00000 0.03643 0.03637 1.00321 D36 3.09577 -0.00008 0.00000 0.03109 0.03073 3.12650 D37 -0.20861 0.00005 0.00000 0.02627 0.02621 -0.18239 D38 2.46187 0.00006 0.00000 0.01682 0.01675 2.47862 D39 -2.17974 0.00006 0.00000 0.02416 0.02453 -2.15521 D40 1.73159 -0.00002 0.00000 0.00727 0.00748 1.73907 D41 -1.16264 -0.00004 0.00000 0.00999 0.01018 -1.15246 D42 -0.09981 0.00000 0.00000 0.00372 0.00366 -0.09615 D43 -2.99404 -0.00002 0.00000 0.00644 0.00637 -2.98768 D44 -2.79596 -0.00002 0.00000 -0.01345 -0.01369 -2.80966 D45 0.59299 -0.00004 0.00000 -0.01073 -0.01099 0.58200 D46 1.15845 0.00005 0.00000 0.05775 0.05748 1.21593 D47 -3.02164 0.00005 0.00000 0.06337 0.06310 -2.95854 D48 -1.01925 0.00005 0.00000 0.06066 0.06061 -0.95865 D49 2.95019 0.00006 0.00000 0.05867 0.05855 3.00874 D50 -1.22990 0.00006 0.00000 0.06429 0.06416 -1.16573 D51 0.77249 0.00005 0.00000 0.06159 0.06167 0.83416 D52 -0.62407 0.00007 0.00000 0.07533 0.07533 -0.54874 D53 1.47903 0.00007 0.00000 0.08095 0.08095 1.55997 D54 -2.80177 0.00007 0.00000 0.07824 0.07845 -2.72332 D55 1.14184 -0.00002 0.00000 0.01075 0.01056 1.15240 D56 -1.74678 -0.00003 0.00000 0.00484 0.00462 -1.74216 D57 2.98031 -0.00002 0.00000 0.00642 0.00648 2.98679 D58 0.09169 -0.00004 0.00000 0.00051 0.00055 0.09224 D59 -0.56841 0.00002 0.00000 -0.01179 -0.01155 -0.57996 D60 2.82616 0.00000 0.00000 -0.01770 -0.01748 2.80867 D61 0.90483 0.00008 0.00000 0.05963 0.05967 0.96451 D62 2.90353 0.00008 0.00000 0.06022 0.06047 2.96400 D63 -1.26767 0.00007 0.00000 0.05684 0.05708 -1.21060 D64 -0.88727 0.00004 0.00000 0.06023 0.06015 -0.82712 D65 1.11143 0.00004 0.00000 0.06081 0.06094 1.17237 D66 -3.05978 0.00003 0.00000 0.05744 0.05755 -3.00222 D67 2.64946 0.00001 0.00000 0.07802 0.07783 2.72729 D68 -1.63503 0.00001 0.00000 0.07860 0.07863 -1.55640 D69 0.47695 0.00000 0.00000 0.07523 0.07524 0.55219 D70 0.01710 0.00000 0.00000 -0.01928 -0.01930 -0.00220 D71 2.90634 0.00002 0.00000 -0.01309 -0.01308 2.89326 D72 -2.87843 -0.00002 0.00000 -0.01622 -0.01626 -2.89468 D73 0.01082 0.00000 0.00000 -0.01003 -0.01004 0.00078 D74 0.09634 -0.00006 0.00000 -0.09916 -0.09915 -0.00281 D75 -1.99270 -0.00006 0.00000 -0.10777 -0.10771 -2.10040 D76 2.26941 -0.00007 0.00000 -0.10512 -0.10529 2.16412 D77 -2.06638 -0.00006 0.00000 -0.10393 -0.10375 -2.17014 D78 2.12776 -0.00006 0.00000 -0.11254 -0.11231 2.01546 D79 0.10669 -0.00006 0.00000 -0.10989 -0.10989 -0.00320 D80 2.20054 -0.00007 0.00000 -0.10604 -0.10610 2.09444 D81 0.11150 -0.00007 0.00000 -0.11465 -0.11465 -0.00315 D82 -1.90958 -0.00008 0.00000 -0.11200 -0.11224 -2.02181 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.187613 0.001800 NO RMS Displacement 0.039663 0.001200 NO Predicted change in Energy=-1.029594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.576969 -0.001553 0.175100 2 8 0 1.777123 1.144086 -0.090185 3 6 0 0.716280 0.693029 -0.870857 4 6 0 0.715779 -0.690220 -0.874168 5 1 0 3.468448 0.001400 -0.477144 6 1 0 2.871846 -0.003208 1.228188 7 1 0 0.390605 1.348271 -1.667211 8 1 0 0.385162 -1.344086 -1.669415 9 6 0 -1.106495 1.365798 0.356591 10 1 0 -0.969789 2.444888 0.304823 11 6 0 -1.107322 -1.366768 0.358432 12 1 0 -0.969062 -2.445591 0.305557 13 6 0 -0.783609 0.705785 1.527963 14 1 0 -0.316835 1.245972 2.347743 15 6 0 -0.782686 -0.705510 1.528616 16 1 0 -0.315983 -1.244855 2.349016 17 6 0 -2.116614 -0.779369 -0.606374 18 1 0 -1.948221 -1.174405 -1.617262 19 1 0 -3.113658 -1.138671 -0.316619 20 6 0 -2.114622 0.778438 -0.609063 21 1 0 -3.111634 1.141383 -0.323702 22 1 0 -1.941966 1.169381 -1.620851 23 8 0 1.781622 -1.143919 -0.099835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422188 0.000000 3 C 2.244689 1.392225 0.000000 4 C 2.244828 2.259592 1.383252 0.000000 5 H 1.104611 2.077511 2.864923 2.865859 0.000000 6 H 1.093595 2.062234 3.088236 3.088771 1.806685 7 H 3.161696 2.109771 1.081474 2.211357 3.564189 8 H 3.163644 3.259221 2.212955 1.081326 3.569102 9 C 3.933255 2.926434 2.298208 3.010425 4.846318 10 H 4.310614 3.064905 2.700753 3.749675 5.126408 11 C 3.933372 3.850411 3.013210 2.302328 4.848478 12 H 4.308674 4.536951 3.751701 2.704028 5.127561 13 C 3.691077 3.060696 2.829165 3.157092 4.753589 14 H 3.827636 3.215359 3.425268 3.898184 4.884395 15 C 3.689830 3.548823 3.155992 2.831784 4.753413 16 H 3.826340 4.004726 3.897248 3.429441 4.884900 17 C 4.821351 4.373479 3.203623 2.846421 5.640853 18 H 5.006544 4.646025 3.338262 2.807760 5.658859 19 H 5.823921 5.402036 4.281441 3.895710 6.682039 20 C 4.820199 3.943172 2.844264 3.199751 5.638427 21 H 5.823685 4.894332 3.892728 4.278653 6.679864 22 H 5.001730 4.021841 2.802798 3.328552 5.651975 23 O 1.418860 2.288030 2.259160 1.393361 2.073523 6 7 8 9 10 6 H 0.000000 7 H 4.045539 0.000000 8 H 4.046931 2.692363 0.000000 9 C 4.296633 2.517418 3.697731 0.000000 10 H 4.648004 2.634797 4.482168 1.088946 0.000000 11 C 4.295293 3.703842 2.517973 2.732566 3.814513 12 H 4.644250 4.487081 2.635859 3.814207 4.890479 13 C 3.735625 3.464204 3.973818 1.382745 2.134295 14 H 3.602991 4.078087 4.831020 2.145369 2.457086 15 C 3.733509 3.975920 3.463965 2.401835 3.384921 16 H 3.600027 4.832561 4.080348 3.377895 4.268535 17 C 5.371478 3.455195 2.776301 2.559176 3.541373 18 H 5.718508 3.440421 2.340126 3.325242 4.213197 19 H 6.285059 4.504314 3.756860 3.279372 4.221879 20 C 5.371343 2.778587 3.446502 1.514529 2.218757 21 H 6.286532 3.756793 4.496230 2.129259 2.584893 22 H 5.715311 2.339880 3.425697 2.155660 2.506046 23 O 2.062390 3.256165 2.110391 3.853340 4.540215 11 12 13 14 15 11 C 0.000000 12 H 1.088931 0.000000 13 C 2.401680 3.385238 0.000000 14 H 3.377668 4.268906 1.087069 0.000000 15 C 1.382744 2.135062 1.411296 2.167088 0.000000 16 H 2.145578 2.458455 2.167440 2.490827 1.087088 17 C 1.514780 2.219187 2.921982 4.008493 2.518532 18 H 2.155802 2.504376 3.844981 4.923506 3.387460 19 H 2.129109 2.587360 3.497661 4.539556 3.004322 20 C 2.559806 3.541638 2.518681 3.491895 2.923325 21 H 3.282285 4.225276 3.006345 3.867617 3.502299 22 H 3.323589 4.210180 3.386997 4.289133 3.844255 23 O 2.933542 3.070010 3.556901 4.013196 3.069159 16 17 18 19 20 16 H 0.000000 17 C 3.491888 0.000000 18 H 4.289584 1.098320 0.000000 19 H 3.865731 1.098705 1.746767 0.000000 20 C 4.009869 1.557811 2.204031 2.181492 0.000000 21 H 4.544581 2.181572 2.896499 2.280066 1.098724 22 H 4.922622 2.203927 2.343798 2.898446 1.098345 23 O 3.225990 3.947877 4.026816 4.900081 4.374413 21 22 23 21 H 0.000000 22 H 1.746855 0.000000 23 O 5.405246 4.640039 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 -2.585749 0.000922 0.208145 2 8 0 -1.793588 -1.144007 -0.082093 3 6 0 -0.755070 -0.691025 -0.891153 4 6 0 -0.754740 0.692227 -0.891289 5 1 0 -3.495160 -0.000638 -0.418860 6 1 0 -2.850993 0.000118 1.269085 7 1 0 -0.451806 -1.344394 -1.697829 8 1 0 -0.446581 1.347962 -1.693983 9 6 0 1.101433 -1.366396 0.283169 10 1 0 0.963391 -2.445381 0.232767 11 6 0 1.102155 1.366158 0.291281 12 1 0 0.962407 2.445083 0.244788 13 6 0 0.811470 -0.709120 1.464649 14 1 0 0.367887 -1.251249 2.295943 15 6 0 0.810485 0.702170 1.468578 16 1 0 0.366930 1.239569 2.302978 17 6 0 2.084042 0.781103 -0.702787 18 1 0 1.887357 1.178445 -1.707645 19 1 0 3.088795 1.139859 -0.440265 20 6 0 2.082063 -0.776693 -0.709007 21 1 0 3.086703 -1.140173 -0.452541 22 1 0 1.881137 -1.165328 -1.716457 23 8 0 -1.798486 1.144014 -0.086343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535108 0.9998965 0.9281771 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 649.2575852622 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.012085 0.000685 -0.003105 Ang= -1.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490579512 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006997 0.001127845 0.000144213 2 8 0.000964460 -0.000678810 -0.000116052 3 6 -0.000522158 0.000199046 -0.000133813 4 6 0.000393517 -0.000107752 0.000262941 5 1 -0.000114081 0.000203791 -0.000052497 6 1 0.000015169 -0.000140039 0.000006868 7 1 -0.000085023 0.000061120 0.000057305 8 1 0.000181653 0.000047793 -0.000079422 9 6 -0.000056600 0.000142004 -0.000024895 10 1 0.000006225 0.000000231 -0.000070806 11 6 0.000068682 0.000056474 -0.000099517 12 1 -0.000044008 0.000003077 0.000017349 13 6 -0.000009233 -0.000023974 0.000170784 14 1 -0.000001081 0.000009394 -0.000007624 15 6 -0.000136457 -0.000050738 0.000007382 16 1 0.000053082 0.000013778 -0.000025379 17 6 0.000058438 -0.000000774 0.000030061 18 1 -0.000004884 0.000026400 -0.000005749 19 1 -0.000014339 -0.000002755 0.000010213 20 6 -0.000031725 -0.000114334 -0.000021781 21 1 0.000000762 -0.000021389 -0.000001447 22 1 -0.000007371 0.000002804 0.000006663 23 8 -0.000722024 -0.000753192 -0.000074797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127845 RMS 0.000258614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728446 RMS 0.000105462 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03828 0.00065 0.00258 0.00352 0.00504 Eigenvalues --- 0.01345 0.01445 0.01498 0.01606 0.02323 Eigenvalues --- 0.02443 0.02555 0.02778 0.03197 0.03540 Eigenvalues --- 0.03626 0.04080 0.04361 0.04671 0.05071 Eigenvalues --- 0.05195 0.05463 0.06171 0.07213 0.07452 Eigenvalues --- 0.07508 0.07962 0.08526 0.09037 0.09564 Eigenvalues --- 0.09879 0.10465 0.10665 0.11072 0.11812 Eigenvalues --- 0.11869 0.12698 0.14571 0.18617 0.18906 Eigenvalues --- 0.23391 0.25490 0.25807 0.25890 0.28662 Eigenvalues --- 0.29297 0.29886 0.30415 0.31511 0.31904 Eigenvalues --- 0.31933 0.32794 0.34007 0.35271 0.35273 Eigenvalues --- 0.35973 0.36065 0.38053 0.38794 0.39369 Eigenvalues --- 0.41543 0.41579 0.43834 Eigenvectors required to have negative eigenvalues: R8 R10 D15 D10 D8 1 0.56908 0.55927 0.17549 -0.17199 -0.15831 D38 R6 D14 D45 D59 1 0.15420 -0.12069 0.11658 -0.11537 0.11422 RFO step: Lambda0=5.527387695D-08 Lambda=-1.45123163D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213320 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68755 -0.00071 0.00000 -0.00380 -0.00380 2.68375 R2 2.08741 -0.00006 0.00000 -0.00016 -0.00016 2.08726 R3 2.06659 0.00001 0.00000 -0.00005 -0.00005 2.06654 R4 2.68126 0.00073 0.00000 0.00376 0.00376 2.68502 R5 2.63092 0.00030 0.00000 0.00145 0.00145 2.63238 R6 2.61397 0.00015 0.00000 0.00030 0.00030 2.61427 R7 2.04369 0.00002 0.00000 -0.00009 -0.00009 2.04360 R8 4.34298 0.00006 0.00000 0.00308 0.00308 4.34607 R9 2.04341 -0.00003 0.00000 0.00011 0.00011 2.04352 R10 4.35077 0.00002 0.00000 -0.00030 -0.00030 4.35047 R11 2.63307 -0.00024 0.00000 -0.00116 -0.00116 2.63191 R12 2.05781 0.00000 0.00000 -0.00002 -0.00002 2.05779 R13 2.61301 0.00014 0.00000 0.00011 0.00011 2.61312 R14 2.86205 0.00004 0.00000 0.00023 0.00023 2.86228 R15 2.05778 -0.00001 0.00000 -0.00002 -0.00002 2.05776 R16 2.61301 0.00000 0.00000 -0.00003 -0.00003 2.61298 R17 2.86252 -0.00004 0.00000 -0.00033 -0.00033 2.86219 R18 2.05426 0.00000 0.00000 0.00000 0.00000 2.05427 R19 2.66696 0.00004 0.00000 0.00027 0.00027 2.66723 R20 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05428 R21 2.07552 -0.00001 0.00000 0.00000 0.00000 2.07552 R22 2.07625 0.00002 0.00000 0.00005 0.00005 2.07630 R23 2.94384 -0.00006 0.00000 -0.00029 -0.00029 2.94354 R24 2.07629 -0.00001 0.00000 -0.00001 -0.00001 2.07628 R25 2.07557 -0.00001 0.00000 -0.00004 -0.00004 2.07553 A1 1.91941 -0.00024 0.00000 -0.00137 -0.00137 1.91804 A2 1.90974 0.00012 0.00000 0.00272 0.00272 1.91246 A3 1.87252 0.00007 0.00000 0.00004 0.00004 1.87256 A4 1.92943 0.00005 0.00000 0.00065 0.00065 1.93008 A5 1.91785 0.00008 0.00000 0.00005 0.00005 1.91790 A6 1.91402 -0.00009 0.00000 -0.00212 -0.00212 1.91190 A7 1.84642 0.00015 0.00000 0.00097 0.00096 1.84739 A8 1.90244 -0.00016 0.00000 -0.00127 -0.00127 1.90117 A9 2.03317 0.00004 0.00000 -0.00053 -0.00053 2.03264 A10 1.78239 0.00018 0.00000 0.00229 0.00229 1.78468 A11 2.21931 0.00006 0.00000 0.00147 0.00147 2.22078 A12 1.86892 0.00002 0.00000 0.00000 0.00000 1.86892 A13 1.54787 -0.00006 0.00000 -0.00133 -0.00133 1.54654 A14 2.22252 -0.00006 0.00000 -0.00150 -0.00150 2.22102 A15 1.86801 -0.00005 0.00000 -0.00016 -0.00016 1.86785 A16 1.90076 0.00014 0.00000 0.00113 0.00113 1.90189 A17 1.54473 0.00005 0.00000 0.00109 0.00109 1.54581 A18 2.03274 -0.00008 0.00000 0.00009 0.00009 2.03283 A19 1.78495 -0.00001 0.00000 -0.00059 -0.00059 1.78435 A20 1.73668 0.00000 0.00000 -0.00041 -0.00040 1.73628 A21 1.69866 0.00002 0.00000 0.00002 0.00002 1.69867 A22 1.64474 -0.00002 0.00000 -0.00051 -0.00051 1.64423 A23 2.07597 0.00002 0.00000 0.00089 0.00089 2.07686 A24 2.02368 0.00002 0.00000 -0.00014 -0.00014 2.02354 A25 2.10650 -0.00004 0.00000 -0.00040 -0.00040 2.10610 A26 1.73614 -0.00002 0.00000 0.00029 0.00029 1.73643 A27 1.69777 0.00004 0.00000 0.00025 0.00025 1.69802 A28 1.64353 0.00001 0.00000 0.00022 0.00021 1.64374 A29 2.07723 0.00001 0.00000 -0.00025 -0.00025 2.07698 A30 2.02400 -0.00001 0.00000 -0.00018 -0.00018 2.02382 A31 2.10599 -0.00001 0.00000 0.00013 0.00013 2.10611 A32 2.09661 0.00000 0.00000 0.00008 0.00008 2.09669 A33 2.06902 -0.00003 0.00000 -0.00020 -0.00020 2.06882 A34 2.09012 0.00003 0.00000 0.00015 0.00015 2.09027 A35 2.06880 0.00002 0.00000 0.00026 0.00026 2.06907 A36 2.09693 -0.00001 0.00000 -0.00026 -0.00026 2.09667 A37 2.09067 -0.00001 0.00000 -0.00043 -0.00043 2.09024 A38 1.92260 0.00000 0.00000 0.00017 0.00017 1.92277 A39 1.88584 -0.00001 0.00000 0.00012 0.00012 1.88597 A40 1.96928 0.00005 0.00000 -0.00011 -0.00011 1.96917 A41 1.83821 0.00001 0.00000 0.00002 0.00002 1.83824 A42 1.93680 -0.00003 0.00000 -0.00014 -0.00014 1.93666 A43 1.90566 -0.00002 0.00000 -0.00004 -0.00004 1.90562 A44 1.96879 0.00000 0.00000 0.00041 0.00041 1.96920 A45 1.88632 0.00000 0.00000 -0.00033 -0.00033 1.88599 A46 1.92269 0.00000 0.00000 -0.00002 -0.00002 1.92266 A47 1.90575 0.00000 0.00000 -0.00008 -0.00008 1.90567 A48 1.93663 -0.00001 0.00000 0.00000 0.00000 1.93663 A49 1.83829 0.00000 0.00000 -0.00003 -0.00003 1.83827 A50 1.84867 -0.00019 0.00000 -0.00182 -0.00183 1.84685 D1 1.78445 0.00008 0.00000 -0.00208 -0.00208 1.78237 D2 -2.37626 0.00007 0.00000 -0.00040 -0.00040 -2.37665 D3 -0.30089 0.00007 0.00000 -0.00140 -0.00140 -0.30229 D4 0.29816 -0.00001 0.00000 0.00396 0.00396 0.30213 D5 -1.78818 0.00019 0.00000 0.00556 0.00556 -1.78262 D6 2.37077 0.00013 0.00000 0.00608 0.00608 2.37685 D7 0.18964 -0.00009 0.00000 -0.00182 -0.00182 0.18782 D8 -2.46850 0.00000 0.00000 -0.00171 -0.00171 -2.47021 D9 2.16293 -0.00004 0.00000 -0.00123 -0.00123 2.16170 D10 -2.59907 0.00017 0.00000 0.00516 0.00516 -2.59391 D11 1.91259 0.00017 0.00000 0.00454 0.00454 1.91713 D12 -0.00495 0.00015 0.00000 0.00479 0.00479 -0.00016 D13 -0.00667 0.00005 0.00000 0.00419 0.00419 -0.00249 D14 -1.77820 0.00005 0.00000 0.00356 0.00356 -1.77464 D15 2.58745 0.00003 0.00000 0.00381 0.00381 2.59126 D16 1.76833 0.00002 0.00000 0.00310 0.00310 1.77143 D17 -0.00320 0.00003 0.00000 0.00248 0.00248 -0.00072 D18 -1.92074 0.00000 0.00000 0.00273 0.00273 -1.91801 D19 1.11468 0.00008 0.00000 -0.00099 -0.00098 1.11369 D20 -0.99859 0.00005 0.00000 -0.00182 -0.00182 -1.00041 D21 -3.12279 0.00009 0.00000 -0.00131 -0.00131 -3.12410 D22 3.11276 -0.00001 0.00000 -0.00140 -0.00140 3.11136 D23 0.99949 -0.00004 0.00000 -0.00223 -0.00223 0.99726 D24 -1.12471 0.00000 0.00000 -0.00172 -0.00172 -1.12643 D25 -0.92450 0.00003 0.00000 -0.00033 -0.00033 -0.92482 D26 -3.03777 0.00001 0.00000 -0.00116 -0.00116 -3.03893 D27 1.12122 0.00005 0.00000 -0.00065 -0.00065 1.12057 D28 -3.10798 -0.00006 0.00000 -0.00198 -0.00198 -3.10996 D29 -0.99377 -0.00004 0.00000 -0.00210 -0.00210 -0.99587 D30 1.12952 -0.00004 0.00000 -0.00188 -0.00189 1.12763 D31 0.92722 0.00000 0.00000 -0.00074 -0.00074 0.92648 D32 3.04144 0.00002 0.00000 -0.00086 -0.00086 3.04057 D33 -1.11846 0.00002 0.00000 -0.00065 -0.00065 -1.11912 D34 -1.11101 0.00007 0.00000 -0.00103 -0.00104 -1.11204 D35 1.00321 0.00009 0.00000 -0.00115 -0.00116 1.00205 D36 3.12650 0.00009 0.00000 -0.00094 -0.00094 3.12555 D37 -0.18239 -0.00003 0.00000 -0.00506 -0.00506 -0.18746 D38 2.47862 -0.00004 0.00000 -0.00600 -0.00600 2.47262 D39 -2.15521 -0.00002 0.00000 -0.00504 -0.00504 -2.16025 D40 1.73907 0.00001 0.00000 0.00015 0.00015 1.73922 D41 -1.15246 0.00003 0.00000 -0.00004 -0.00004 -1.15250 D42 -0.09615 0.00000 0.00000 0.00037 0.00037 -0.09578 D43 -2.98768 0.00001 0.00000 0.00018 0.00018 -2.98750 D44 -2.80966 -0.00001 0.00000 -0.00053 -0.00053 -2.81019 D45 0.58200 0.00000 0.00000 -0.00072 -0.00072 0.58128 D46 1.21593 -0.00001 0.00000 -0.00175 -0.00175 1.21419 D47 -2.95854 -0.00001 0.00000 -0.00181 -0.00181 -2.96035 D48 -0.95865 0.00000 0.00000 -0.00203 -0.00203 -0.96068 D49 3.00874 -0.00002 0.00000 -0.00249 -0.00249 3.00625 D50 -1.16573 -0.00002 0.00000 -0.00256 -0.00256 -1.16829 D51 0.83416 -0.00002 0.00000 -0.00278 -0.00278 0.83138 D52 -0.54874 -0.00001 0.00000 -0.00137 -0.00137 -0.55012 D53 1.55997 -0.00001 0.00000 -0.00144 -0.00144 1.55853 D54 -2.72332 0.00000 0.00000 -0.00166 -0.00166 -2.72498 D55 1.15240 0.00002 0.00000 -0.00003 -0.00004 1.15236 D56 -1.74216 0.00004 0.00000 0.00195 0.00195 -1.74020 D57 2.98679 0.00003 0.00000 0.00039 0.00039 2.98718 D58 0.09224 0.00005 0.00000 0.00238 0.00238 0.09462 D59 -0.57996 -0.00002 0.00000 -0.00047 -0.00047 -0.58043 D60 2.80867 0.00000 0.00000 0.00152 0.00152 2.81019 D61 0.96451 -0.00003 0.00000 -0.00215 -0.00215 0.96236 D62 2.96400 -0.00003 0.00000 -0.00196 -0.00196 2.96203 D63 -1.21060 -0.00003 0.00000 -0.00200 -0.00200 -1.21260 D64 -0.82712 -0.00001 0.00000 -0.00255 -0.00255 -0.82967 D65 1.17237 -0.00001 0.00000 -0.00237 -0.00237 1.17000 D66 -3.00222 -0.00001 0.00000 -0.00241 -0.00241 -3.00463 D67 2.72729 0.00002 0.00000 -0.00169 -0.00169 2.72560 D68 -1.55640 0.00003 0.00000 -0.00151 -0.00151 -1.55792 D69 0.55219 0.00003 0.00000 -0.00155 -0.00155 0.55064 D70 -0.00220 0.00000 0.00000 0.00143 0.00143 -0.00077 D71 2.89326 -0.00002 0.00000 -0.00053 -0.00053 2.89274 D72 -2.89468 0.00002 0.00000 0.00125 0.00125 -2.89343 D73 0.00078 0.00000 0.00000 -0.00070 -0.00070 0.00008 D74 -0.00281 0.00000 0.00000 0.00225 0.00225 -0.00056 D75 -2.10040 0.00000 0.00000 0.00245 0.00245 -2.09795 D76 2.16412 0.00000 0.00000 0.00253 0.00253 2.16665 D77 -2.17014 -0.00001 0.00000 0.00222 0.00222 -2.16791 D78 2.01546 -0.00001 0.00000 0.00243 0.00243 2.01788 D79 -0.00320 -0.00001 0.00000 0.00250 0.00250 -0.00070 D80 2.09444 0.00000 0.00000 0.00230 0.00230 2.09674 D81 -0.00315 0.00000 0.00000 0.00250 0.00250 -0.00065 D82 -2.02181 0.00000 0.00000 0.00258 0.00258 -2.01923 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.010117 0.001800 NO RMS Displacement 0.002135 0.001200 NO Predicted change in Energy=-7.228836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578566 -0.000175 0.173879 2 8 0 1.780102 1.143635 -0.092697 3 6 0 0.716450 0.692123 -0.870653 4 6 0 0.716768 -0.691289 -0.871756 5 1 0 3.467215 0.000591 -0.482083 6 1 0 2.877199 -0.001464 1.225878 7 1 0 0.389468 1.347135 -1.666594 8 1 0 0.388177 -1.345361 -1.667754 9 6 0 -1.107353 1.366252 0.357581 10 1 0 -0.970125 2.445227 0.305026 11 6 0 -1.108282 -1.366548 0.358365 12 1 0 -0.970862 -2.445493 0.305982 13 6 0 -0.784998 0.705828 1.528934 14 1 0 -0.318125 1.245556 2.348962 15 6 0 -0.785044 -0.705608 1.529098 16 1 0 -0.318256 -1.245150 2.349309 17 6 0 -2.116042 -0.778951 -0.607648 18 1 0 -1.945371 -1.172477 -1.618741 19 1 0 -3.113440 -1.139321 -0.320345 20 6 0 -2.115214 0.778704 -0.608429 21 1 0 -3.112384 1.140468 -0.322143 22 1 0 -1.943413 1.171011 -1.619813 23 8 0 1.780300 -1.144415 -0.095018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420179 0.000000 3 C 2.244504 1.392994 0.000000 4 C 2.244389 2.259326 1.383412 0.000000 5 H 1.104529 2.074734 2.862850 2.862779 0.000000 6 H 1.093566 2.062405 3.089554 3.089238 1.807002 7 H 3.161445 2.110077 1.081425 2.212253 3.562131 8 H 3.162110 3.257814 2.212345 1.081385 3.563408 9 C 3.935336 2.930820 2.299840 3.012003 4.847344 10 H 4.311658 3.068562 2.701875 3.750754 5.126965 11 C 3.936224 3.853212 3.013015 2.302169 4.848773 12 H 4.312246 4.539667 3.751816 2.704143 5.128440 13 C 3.694344 3.066121 2.830644 3.157617 4.756350 14 H 3.830621 3.220970 3.426741 3.898127 4.888104 15 C 3.694337 3.553855 3.157045 2.831914 4.756603 16 H 3.830671 4.009089 3.897665 3.428308 4.888604 17 C 4.822512 4.375094 3.202537 2.846445 5.638813 18 H 5.005376 4.644602 3.334915 2.806512 5.653686 19 H 5.825877 5.404670 4.280780 3.895546 6.680612 20 C 4.821849 3.946218 2.845097 3.201615 5.637813 21 H 5.825291 4.897864 3.893821 4.280165 6.679523 22 H 5.003729 4.024599 2.804540 3.332314 5.651479 23 O 1.420852 2.288051 2.259703 1.392748 2.075221 6 7 8 9 10 6 H 0.000000 7 H 4.046471 0.000000 8 H 4.046529 2.692496 0.000000 9 C 4.301308 2.517563 3.700194 0.000000 10 H 4.651470 2.634688 4.483904 1.088935 0.000000 11 C 4.301174 3.702403 2.518927 2.732801 3.814651 12 H 4.650490 4.486154 2.636837 3.814537 4.890720 13 C 3.742164 3.464396 3.975239 1.382801 2.134884 14 H 3.609221 4.078689 4.831741 2.145471 2.458046 15 C 3.741629 3.975635 3.464908 2.401862 3.385316 16 H 3.608294 4.832007 4.079936 3.377732 4.268830 17 C 5.375757 3.452418 2.777725 2.559496 3.541387 18 H 5.720167 3.435434 2.340457 3.324646 4.211860 19 H 6.290730 4.501690 3.757563 3.280528 4.223017 20 C 5.375643 2.777815 3.449751 1.514652 2.218767 21 H 6.290905 3.756757 4.499327 2.129120 2.585539 22 H 5.719350 2.339988 3.430851 2.155737 2.505179 23 O 2.062593 3.257620 2.109949 3.853160 4.539868 11 12 13 14 15 11 C 0.000000 12 H 1.088921 0.000000 13 C 2.401976 3.385407 0.000000 14 H 3.377856 4.268919 1.087071 0.000000 15 C 1.382729 2.134886 1.411436 2.167310 0.000000 16 H 2.145399 2.458028 2.167298 2.490706 1.087080 17 C 1.514605 2.218900 2.922538 4.009074 2.518455 18 H 2.155766 2.504954 3.844782 4.923157 3.387213 19 H 2.129069 2.586312 3.499436 4.541654 3.004992 20 C 2.559435 3.541346 2.518552 3.491939 2.922594 21 H 3.280952 4.223716 3.005349 3.867005 3.500229 22 H 3.324129 4.211133 3.387171 4.289323 3.844367 23 O 2.932373 3.069608 3.555471 4.011034 3.067783 16 17 18 19 20 16 H 0.000000 17 C 3.491843 0.000000 18 H 4.289313 1.098317 0.000000 19 H 3.866692 1.098732 1.746801 0.000000 20 C 4.009146 1.557656 2.203789 2.181345 0.000000 21 H 4.542574 2.181372 2.897033 2.279790 1.098718 22 H 4.922692 2.203777 2.343489 2.897449 1.098325 23 O 3.223169 3.946877 4.025313 4.898927 4.374587 21 22 23 21 H 0.000000 22 H 1.746818 0.000000 23 O 5.404687 4.642439 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 -2.587367 0.000194 0.207259 2 8 0 -1.796826 -1.143551 -0.082221 3 6 0 -0.755585 -0.691798 -0.889792 4 6 0 -0.755860 0.691614 -0.890377 5 1 0 -3.494219 -0.000292 -0.423299 6 1 0 -2.856118 0.001109 1.267287 7 1 0 -0.451288 -1.346531 -1.694906 8 1 0 -0.449886 1.345965 -1.695112 9 6 0 1.102201 -1.366459 0.286103 10 1 0 0.963483 -2.445408 0.237055 11 6 0 1.103298 1.366341 0.287865 12 1 0 0.964508 2.445310 0.239787 13 6 0 0.813150 -0.706453 1.466350 14 1 0 0.369636 -1.246463 2.299061 15 6 0 0.813276 0.704983 1.467031 16 1 0 0.369909 1.244242 2.300319 17 6 0 2.083292 0.779057 -0.706489 18 1 0 1.884105 1.172963 -1.712204 19 1 0 3.088438 1.139277 -0.447387 20 6 0 2.082359 -0.778598 -0.707818 21 1 0 3.087210 -1.140511 -0.449992 22 1 0 1.881992 -1.170525 -1.714081 23 8 0 -1.796967 1.144499 -0.083694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534929 0.9991867 0.9275314 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 649.1632395563 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 0.000779 -0.000227 0.000127 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586336 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003812 -0.000191001 0.000012221 2 8 -0.000058418 0.000125175 -0.000024049 3 6 0.000050538 -0.000035238 0.000029220 4 6 -0.000055785 -0.000012704 -0.000010076 5 1 0.000000219 -0.000028563 -0.000000481 6 1 -0.000000319 0.000015616 -0.000000295 7 1 -0.000009251 -0.000004405 0.000005983 8 1 0.000013571 -0.000007756 -0.000002410 9 6 -0.000016458 0.000009040 0.000005787 10 1 0.000006957 -0.000001902 -0.000003921 11 6 0.000008069 0.000010035 -0.000004166 12 1 -0.000001961 -0.000000534 -0.000003871 13 6 -0.000007072 -0.000006220 0.000002053 14 1 -0.000003759 -0.000000198 0.000000622 15 6 -0.000015737 -0.000003295 0.000004795 16 1 0.000005204 0.000000384 -0.000001867 17 6 0.000003278 0.000000670 -0.000001108 18 1 0.000000872 0.000000583 -0.000000182 19 1 -0.000000003 -0.000000282 -0.000001614 20 6 -0.000001155 0.000000664 -0.000003364 21 1 -0.000000085 -0.000001962 -0.000001331 22 1 -0.000002603 0.000002948 -0.000001192 23 8 0.000087713 0.000128944 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191001 RMS 0.000036361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121783 RMS 0.000015154 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03795 -0.00203 0.00133 0.00358 0.00519 Eigenvalues --- 0.01345 0.01443 0.01492 0.01606 0.02331 Eigenvalues --- 0.02427 0.02527 0.02759 0.03204 0.03526 Eigenvalues --- 0.03625 0.04079 0.04361 0.04687 0.05055 Eigenvalues --- 0.05197 0.05462 0.06118 0.07206 0.07452 Eigenvalues --- 0.07508 0.07962 0.08525 0.09038 0.09565 Eigenvalues --- 0.10150 0.10453 0.10664 0.11204 0.11811 Eigenvalues --- 0.11869 0.12709 0.14571 0.18634 0.18901 Eigenvalues --- 0.23665 0.25489 0.25805 0.25891 0.28662 Eigenvalues --- 0.29358 0.29887 0.30415 0.31511 0.31901 Eigenvalues --- 0.31931 0.32791 0.34008 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.38053 0.38795 0.39370 Eigenvalues --- 0.41542 0.41572 0.43833 Eigenvectors required to have negative eigenvalues: R8 R10 D15 D10 D8 1 -0.56351 -0.56271 -0.17630 0.17604 0.15158 D38 R6 D16 D59 D14 1 -0.15114 0.12021 0.11575 -0.11506 -0.11430 RFO step: Lambda0=1.065387993D-09 Lambda=-2.02652583D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06745400 RMS(Int)= 0.00396446 Iteration 2 RMS(Cart)= 0.00506940 RMS(Int)= 0.00106938 Iteration 3 RMS(Cart)= 0.00001886 RMS(Int)= 0.00106930 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68375 0.00011 0.00000 0.01924 0.01952 2.70327 R2 2.08726 0.00000 0.00000 0.00223 0.00223 2.08949 R3 2.06654 0.00000 0.00000 -0.00303 -0.00303 2.06351 R4 2.68502 -0.00012 0.00000 -0.02785 -0.02788 2.65714 R5 2.63238 0.00000 0.00000 0.00916 0.00957 2.64195 R6 2.61427 0.00000 0.00000 0.00346 0.00286 2.61713 R7 2.04360 0.00000 0.00000 0.00134 0.00134 2.04494 R8 4.34607 0.00002 0.00000 -0.06593 -0.06614 4.27993 R9 2.04352 0.00000 0.00000 0.00037 0.00037 2.04389 R10 4.35047 0.00000 0.00000 0.04879 0.04874 4.39920 R11 2.63191 0.00001 0.00000 0.00363 0.00311 2.63502 R12 2.05779 0.00000 0.00000 -0.00038 -0.00038 2.05741 R13 2.61312 0.00000 0.00000 0.00124 0.00127 2.61438 R14 2.86228 0.00000 0.00000 0.00210 0.00226 2.86453 R15 2.05776 0.00000 0.00000 0.00026 0.00026 2.05803 R16 2.61298 0.00000 0.00000 -0.00029 -0.00026 2.61272 R17 2.86219 0.00000 0.00000 -0.00130 -0.00114 2.86104 R18 2.05427 0.00000 0.00000 -0.00046 -0.00046 2.05381 R19 2.66723 0.00000 0.00000 -0.00094 -0.00089 2.66634 R20 2.05428 0.00000 0.00000 -0.00031 -0.00031 2.05397 R21 2.07552 0.00000 0.00000 0.00070 0.00070 2.07621 R22 2.07630 0.00000 0.00000 -0.00003 -0.00003 2.07627 R23 2.94354 0.00000 0.00000 -0.00178 -0.00138 2.94216 R24 2.07628 0.00000 0.00000 -0.00005 -0.00005 2.07623 R25 2.07553 0.00000 0.00000 -0.00100 -0.00100 2.07454 A1 1.91804 0.00002 0.00000 0.00090 0.00224 1.92028 A2 1.91246 -0.00001 0.00000 -0.00610 -0.00487 1.90759 A3 1.87256 0.00000 0.00000 -0.00976 -0.01504 1.85753 A4 1.93008 0.00000 0.00000 0.00869 0.00861 1.93869 A5 1.91790 -0.00003 0.00000 -0.00498 -0.00392 1.91398 A6 1.91190 0.00002 0.00000 0.01071 0.01217 1.92407 A7 1.84739 -0.00003 0.00000 -0.03104 -0.03620 1.81119 A8 1.90117 0.00001 0.00000 0.00069 -0.00078 1.90040 A9 2.03264 -0.00001 0.00000 0.00334 0.00443 2.03707 A10 1.78468 0.00001 0.00000 -0.01943 -0.01835 1.76633 A11 2.22078 -0.00001 0.00000 -0.00995 -0.00987 2.21091 A12 1.86892 0.00000 0.00000 0.01050 0.00997 1.87889 A13 1.54654 -0.00001 0.00000 0.01698 0.01723 1.56378 A14 2.22102 0.00001 0.00000 0.00951 0.00999 2.23101 A15 1.86785 0.00000 0.00000 -0.00948 -0.01018 1.85767 A16 1.90189 -0.00001 0.00000 -0.01277 -0.01489 1.88700 A17 1.54581 0.00000 0.00000 -0.00835 -0.00810 1.53771 A18 2.03283 0.00000 0.00000 0.01471 0.01556 2.04839 A19 1.78435 0.00002 0.00000 -0.00081 0.00113 1.78548 A20 1.73628 0.00000 0.00000 -0.01369 -0.01344 1.72284 A21 1.69867 0.00000 0.00000 0.01117 0.01151 1.71019 A22 1.64423 0.00000 0.00000 0.02485 0.02437 1.66860 A23 2.07686 0.00000 0.00000 0.00297 0.00288 2.07973 A24 2.02354 0.00000 0.00000 0.00067 0.00126 2.02480 A25 2.10610 0.00000 0.00000 -0.01315 -0.01391 2.09219 A26 1.73643 0.00000 0.00000 0.01814 0.01834 1.75477 A27 1.69802 0.00001 0.00000 -0.02269 -0.02228 1.67574 A28 1.64374 0.00000 0.00000 -0.01903 -0.01945 1.62429 A29 2.07698 0.00000 0.00000 -0.00243 -0.00244 2.07454 A30 2.02382 0.00000 0.00000 -0.00064 -0.00002 2.02380 A31 2.10611 0.00000 0.00000 0.01324 0.01229 2.11841 A32 2.09669 0.00000 0.00000 0.00325 0.00334 2.10003 A33 2.06882 0.00000 0.00000 -0.00325 -0.00343 2.06539 A34 2.09027 0.00000 0.00000 -0.00004 0.00003 2.09030 A35 2.06907 0.00000 0.00000 0.00459 0.00440 2.07347 A36 2.09667 0.00000 0.00000 -0.00443 -0.00437 2.09230 A37 2.09024 0.00000 0.00000 -0.00281 -0.00275 2.08749 A38 1.92277 0.00000 0.00000 -0.00392 -0.00338 1.91939 A39 1.88597 0.00000 0.00000 0.00701 0.00754 1.89351 A40 1.96917 0.00000 0.00000 -0.00124 -0.00297 1.96620 A41 1.83824 0.00000 0.00000 -0.00221 -0.00247 1.83577 A42 1.93666 0.00000 0.00000 0.00101 0.00144 1.93810 A43 1.90562 0.00000 0.00000 -0.00049 0.00010 1.90572 A44 1.96920 0.00000 0.00000 0.00280 0.00101 1.97020 A45 1.88599 0.00000 0.00000 -0.00773 -0.00723 1.87877 A46 1.92266 0.00000 0.00000 0.00387 0.00448 1.92714 A47 1.90567 0.00000 0.00000 -0.00068 -0.00010 1.90556 A48 1.93663 0.00000 0.00000 -0.00189 -0.00142 1.93522 A49 1.83827 0.00000 0.00000 0.00343 0.00316 1.84143 A50 1.84685 0.00004 0.00000 -0.01329 -0.02125 1.82560 D1 1.78237 -0.00001 0.00000 -0.17703 -0.17756 1.60480 D2 -2.37665 -0.00001 0.00000 -0.16959 -0.16858 -2.54523 D3 -0.30229 0.00001 0.00000 -0.16578 -0.16531 -0.46760 D4 0.30213 0.00000 0.00000 0.19612 0.19635 0.49847 D5 -1.78262 -0.00001 0.00000 0.20360 0.20456 -1.57806 D6 2.37685 -0.00001 0.00000 0.18910 0.18845 2.56530 D7 0.18782 -0.00001 0.00000 0.07214 0.07078 0.25860 D8 -2.47021 -0.00001 0.00000 0.08544 0.08452 -2.38569 D9 2.16170 0.00000 0.00000 0.07516 0.07320 2.23490 D10 -2.59391 0.00001 0.00000 0.02077 0.02087 -2.57303 D11 1.91713 0.00001 0.00000 0.03547 0.03575 1.95288 D12 -0.00016 0.00000 0.00000 0.04666 0.04570 0.04554 D13 -0.00249 0.00001 0.00000 0.01089 0.01089 0.00840 D14 -1.77464 0.00001 0.00000 0.02559 0.02577 -1.74887 D15 2.59126 -0.00001 0.00000 0.03677 0.03572 2.62698 D16 1.77143 0.00000 0.00000 0.03780 0.03760 1.80902 D17 -0.00072 -0.00001 0.00000 0.05249 0.05247 0.05175 D18 -1.91801 -0.00002 0.00000 0.06368 0.06242 -1.85558 D19 1.11369 -0.00001 0.00000 -0.03604 -0.03500 1.07869 D20 -1.00041 -0.00001 0.00000 -0.03875 -0.03768 -1.03809 D21 -3.12410 -0.00001 0.00000 -0.03205 -0.03065 3.12844 D22 3.11136 0.00001 0.00000 -0.03978 -0.04020 3.07116 D23 0.99726 0.00000 0.00000 -0.04249 -0.04288 0.95438 D24 -1.12643 0.00000 0.00000 -0.03579 -0.03585 -1.16228 D25 -0.92482 0.00000 0.00000 -0.04179 -0.04180 -0.96663 D26 -3.03893 -0.00001 0.00000 -0.04450 -0.04449 -3.08341 D27 1.12057 0.00000 0.00000 -0.03780 -0.03745 1.08312 D28 -3.10996 0.00000 0.00000 -0.04166 -0.04108 3.13215 D29 -0.99587 0.00001 0.00000 -0.04583 -0.04534 -1.04120 D30 1.12763 0.00001 0.00000 -0.03976 -0.03953 1.08810 D31 0.92648 -0.00001 0.00000 -0.04667 -0.04668 0.87979 D32 3.04057 0.00000 0.00000 -0.05085 -0.05094 2.98963 D33 -1.11912 0.00000 0.00000 -0.04478 -0.04514 -1.16426 D34 -1.11204 0.00000 0.00000 -0.05979 -0.06088 -1.17292 D35 1.00205 0.00000 0.00000 -0.06396 -0.06514 0.93692 D36 3.12555 0.00000 0.00000 -0.05789 -0.05934 3.06622 D37 -0.18746 -0.00001 0.00000 -0.15002 -0.14930 -0.33676 D38 2.47262 -0.00001 0.00000 -0.12790 -0.12811 2.34451 D39 -2.16025 -0.00001 0.00000 -0.13410 -0.13284 -2.29309 D40 1.73922 0.00000 0.00000 -0.02012 -0.01966 1.71956 D41 -1.15250 0.00000 0.00000 -0.01989 -0.01940 -1.17189 D42 -0.09578 0.00000 0.00000 -0.01163 -0.01167 -0.10745 D43 -2.98750 0.00000 0.00000 -0.01141 -0.01141 -2.99890 D44 -2.81019 0.00000 0.00000 0.01328 0.01291 -2.79728 D45 0.58128 0.00000 0.00000 0.01350 0.01317 0.59445 D46 1.21419 0.00000 0.00000 -0.05600 -0.05633 1.15786 D47 -2.96035 0.00000 0.00000 -0.06038 -0.06075 -3.02110 D48 -0.96068 0.00000 0.00000 -0.05854 -0.05865 -1.01933 D49 3.00625 0.00000 0.00000 -0.05851 -0.05863 2.94762 D50 -1.16829 0.00000 0.00000 -0.06289 -0.06305 -1.23134 D51 0.83138 0.00000 0.00000 -0.06105 -0.06096 0.77043 D52 -0.55012 0.00000 0.00000 -0.08202 -0.08193 -0.63205 D53 1.55853 0.00000 0.00000 -0.08640 -0.08636 1.47218 D54 -2.72498 0.00000 0.00000 -0.08456 -0.08426 -2.80924 D55 1.15236 0.00000 0.00000 -0.01405 -0.01450 1.13786 D56 -1.74020 0.00000 0.00000 -0.00177 -0.00221 -1.74242 D57 2.98718 0.00000 0.00000 -0.00718 -0.00710 2.98008 D58 0.09462 0.00000 0.00000 0.00509 0.00518 0.09980 D59 -0.58043 0.00000 0.00000 0.01960 0.01995 -0.56048 D60 2.81019 0.00000 0.00000 0.03187 0.03223 2.84242 D61 0.96236 0.00000 0.00000 -0.05438 -0.05433 0.90804 D62 2.96203 0.00000 0.00000 -0.05519 -0.05489 2.90715 D63 -1.21260 0.00000 0.00000 -0.05179 -0.05147 -1.26407 D64 -0.82967 0.00000 0.00000 -0.06490 -0.06498 -0.89465 D65 1.17000 0.00000 0.00000 -0.06572 -0.06554 1.10446 D66 -3.00463 0.00000 0.00000 -0.06231 -0.06213 -3.06676 D67 2.72560 0.00000 0.00000 -0.09036 -0.09061 2.63499 D68 -1.55792 0.00000 0.00000 -0.09118 -0.09117 -1.64909 D69 0.55064 0.00000 0.00000 -0.08777 -0.08776 0.46288 D70 -0.00077 0.00000 0.00000 0.01563 0.01563 0.01487 D71 2.89274 0.00000 0.00000 0.00316 0.00314 2.89588 D72 -2.89343 0.00000 0.00000 0.01537 0.01541 -2.87802 D73 0.00008 0.00000 0.00000 0.00290 0.00292 0.00300 D74 -0.00056 0.00000 0.00000 0.11003 0.10997 0.10941 D75 -2.09795 0.00000 0.00000 0.11846 0.11851 -1.97944 D76 2.16665 0.00000 0.00000 0.11578 0.11554 2.28219 D77 -2.16791 0.00000 0.00000 0.11536 0.11553 -2.05238 D78 2.01788 0.00000 0.00000 0.12378 0.12407 2.14196 D79 -0.00070 0.00000 0.00000 0.12110 0.12110 0.12040 D80 2.09674 0.00000 0.00000 0.11775 0.11765 2.21439 D81 -0.00065 0.00000 0.00000 0.12618 0.12619 0.12554 D82 -2.01923 0.00000 0.00000 0.12350 0.12322 -1.89601 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.334978 0.001800 NO RMS Displacement 0.067768 0.001200 NO Predicted change in Energy=-5.824782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.601426 0.026482 0.140131 2 8 0 1.760825 1.166867 -0.058010 3 6 0 0.711796 0.675183 -0.840540 4 6 0 0.738127 -0.709083 -0.806911 5 1 0 3.375182 -0.015145 -0.648641 6 1 0 3.054462 0.080139 1.132232 7 1 0 0.388462 1.295632 -1.666081 8 1 0 0.451278 -1.397209 -1.590503 9 6 0 -1.086505 1.357165 0.355504 10 1 0 -0.925069 2.432299 0.297440 11 6 0 -1.158715 -1.375682 0.366556 12 1 0 -1.047709 -2.458321 0.326232 13 6 0 -0.795651 0.694547 1.534628 14 1 0 -0.318477 1.221382 2.356786 15 6 0 -0.842727 -0.715624 1.539603 16 1 0 -0.403169 -1.264620 2.368322 17 6 0 -2.100997 -0.767844 -0.650710 18 1 0 -1.845440 -1.123344 -1.658390 19 1 0 -3.113492 -1.149122 -0.459261 20 6 0 -2.121010 0.787957 -0.595069 21 1 0 -3.109158 1.124216 -0.252114 22 1 0 -1.996750 1.216967 -1.597900 23 8 0 1.768650 -1.102564 0.046038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430507 0.000000 3 C 2.225586 1.398059 0.000000 4 C 2.215813 2.264056 1.384925 0.000000 5 H 1.105709 2.086180 2.758080 2.731420 0.000000 6 H 1.091964 2.066677 3.119935 3.122267 1.812029 7 H 3.125756 2.117983 1.082136 2.208918 3.416697 8 H 3.105660 3.261585 2.219262 1.081581 3.368445 9 C 3.926569 2.883486 2.264841 2.991633 4.774745 10 H 4.271870 2.990265 2.657401 3.722108 5.037580 11 C 4.019452 3.894679 3.026870 2.327958 4.841271 12 H 4.418718 4.601901 3.778368 2.744642 5.146013 13 C 3.732435 3.048795 2.813218 3.131366 4.760901 14 H 3.855799 3.187116 3.403336 3.853840 4.919828 15 C 3.790968 3.588123 3.164802 2.829359 4.803108 16 H 3.957192 4.059813 3.911877 3.419544 4.993915 17 C 4.834167 4.359824 3.167044 2.844025 5.527666 18 H 4.932686 4.561954 3.231568 2.751626 5.431628 19 H 5.865288 5.411449 4.255149 3.892232 6.589739 20 C 4.839604 3.937086 2.845657 3.234296 5.554815 21 H 5.828348 4.874036 3.891987 4.297718 6.595607 22 H 5.057789 4.061174 2.864148 3.437278 5.592571 23 O 1.406099 2.271829 2.250189 1.394391 2.060583 6 7 8 9 10 6 H 0.000000 7 H 4.051609 0.000000 8 H 4.046284 2.694633 0.000000 9 C 4.402467 2.503221 3.706520 0.000000 10 H 4.697468 2.621601 4.485955 1.088736 0.000000 11 C 4.522891 3.696118 2.534289 2.733824 3.815768 12 H 4.890933 4.485984 2.654579 3.815795 4.892242 13 C 3.919540 3.465251 3.961908 1.383471 2.137092 14 H 3.765460 4.085185 4.799024 2.147891 2.464788 15 C 3.998410 3.979621 3.454934 2.399578 3.385139 16 H 3.910436 4.843343 4.052154 3.375225 4.269442 17 C 5.520573 3.389146 2.791669 2.560727 3.538744 18 H 5.765846 3.292691 2.313984 3.284003 4.161124 19 H 6.487496 4.438121 3.748178 3.324755 4.264783 20 C 5.501826 2.775292 3.518878 1.515846 2.220520 21 H 6.402868 3.776510 4.563504 2.124756 2.604483 22 H 5.853268 2.387482 3.581453 2.159627 2.493561 23 O 2.057162 3.253861 2.121450 3.781263 4.451357 11 12 13 14 15 11 C 0.000000 12 H 1.089061 0.000000 13 C 2.404591 3.385902 0.000000 14 H 3.378129 4.265577 1.086828 0.000000 15 C 1.382593 2.133373 1.410966 2.166707 0.000000 16 H 2.142487 2.451629 2.165046 2.487471 1.086914 17 C 1.514000 2.218455 2.935680 4.022367 2.526548 18 H 2.153061 2.521361 3.821276 4.893976 3.376215 19 H 2.134118 2.568747 3.570308 4.621853 3.056101 20 C 2.555792 3.541057 2.510162 3.485748 2.907162 21 H 3.230553 4.173562 2.954551 3.821479 3.425196 22 H 3.359051 4.255667 3.395334 4.296064 3.861425 23 O 2.957498 3.138226 3.467153 3.885406 3.033109 16 17 18 19 20 16 H 0.000000 17 C 3.499137 0.000000 18 H 4.279546 1.098685 0.000000 19 H 3.918471 1.098714 1.745432 0.000000 20 C 3.993211 1.556924 2.204464 2.180766 0.000000 21 H 4.460448 2.180632 2.937026 2.282760 1.098692 22 H 4.942539 2.201706 2.345977 2.853417 1.097798 23 O 3.183718 3.946095 3.995892 4.908443 4.372018 21 22 23 21 H 0.000000 22 H 1.748483 0.000000 23 O 5.370331 4.718156 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 -2.618520 0.020354 0.134839 2 8 0 -1.798227 -1.140384 -0.026901 3 6 0 -0.758665 -0.700973 -0.852005 4 6 0 -0.764890 0.683613 -0.882004 5 1 0 -3.407618 0.037202 -0.639520 6 1 0 -3.051837 0.019189 1.137146 7 1 0 -0.461048 -1.363520 -1.654173 8 1 0 -0.484539 1.330584 -1.702156 9 6 0 1.054031 -1.354003 0.338455 10 1 0 0.876380 -2.428135 0.333457 11 6 0 1.164762 1.375073 0.221498 12 1 0 1.068144 2.456247 0.133286 13 6 0 0.796721 -0.633549 1.491161 14 1 0 0.329156 -1.114796 2.346133 15 6 0 0.863657 0.774495 1.429889 16 1 0 0.448915 1.367558 2.240844 17 6 0 2.077384 0.707043 -0.785007 18 1 0 1.806239 1.019574 -1.802804 19 1 0 3.098836 1.081546 -0.631530 20 6 0 2.076717 -0.844674 -0.657781 21 1 0 3.066873 -1.179532 -0.319277 22 1 0 1.925929 -1.317474 -1.637007 23 8 0 -1.772099 1.131295 -0.027932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9686185 0.9981803 0.9254865 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 649.6874042042 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 0.020985 -0.001058 0.006087 Ang= 2.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489818449 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 -0.000063206 0.007811150 0.001142079 2 8 0.003930522 -0.004636133 -0.001823590 3 6 -0.001020314 0.001603127 -0.000562938 4 6 -0.001639709 0.000412750 0.001377667 5 1 0.000066378 0.001731533 0.000459544 6 1 -0.000461480 -0.000471659 0.000443828 7 1 0.000184589 0.000187645 -0.000116575 8 1 -0.000322929 -0.000089474 0.000354687 9 6 -0.000217017 -0.000302125 -0.000664820 10 1 -0.000083155 0.000052473 0.000299401 11 6 0.000678943 0.000267104 0.000317205 12 1 0.000193204 0.000074161 -0.000291830 13 6 0.000075135 -0.000056042 0.000253413 14 1 0.000041878 -0.000034116 -0.000046443 15 6 0.000280387 -0.000073950 -0.000351536 16 1 -0.000410530 -0.000105596 0.000201895 17 6 -0.000065068 0.000171843 0.000090049 18 1 -0.000101164 -0.000071453 0.000007602 19 1 0.000027612 0.000009413 0.000174316 20 6 -0.000008345 0.000207631 0.000039142 21 1 -0.000068496 -0.000005286 -0.000136930 22 1 0.000189012 -0.000057722 -0.000002204 23 8 -0.001206247 -0.006625275 -0.001163962 ------------------------------------------------------------------- Cartesian Forces: Max 0.007811150 RMS 0.001543051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005650355 RMS 0.000709025 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 6 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03804 0.00049 0.00307 0.00400 0.00477 Eigenvalues --- 0.01345 0.01442 0.01496 0.01609 0.02332 Eigenvalues --- 0.02435 0.02531 0.02756 0.03207 0.03533 Eigenvalues --- 0.03626 0.04078 0.04361 0.04687 0.05054 Eigenvalues --- 0.05198 0.05461 0.06118 0.07203 0.07451 Eigenvalues --- 0.07508 0.07957 0.08524 0.09030 0.09569 Eigenvalues --- 0.10172 0.10420 0.10662 0.11297 0.11806 Eigenvalues --- 0.11863 0.12637 0.14558 0.18588 0.18878 Eigenvalues --- 0.23736 0.25259 0.25522 0.25859 0.28643 Eigenvalues --- 0.28717 0.29879 0.30410 0.31507 0.31768 Eigenvalues --- 0.31914 0.32793 0.34007 0.35270 0.35271 Eigenvalues --- 0.35972 0.36063 0.37840 0.38793 0.39260 Eigenvalues --- 0.41443 0.41525 0.43827 Eigenvectors required to have negative eigenvalues: R8 R10 D10 D15 D8 1 -0.57030 -0.55570 0.17664 -0.17410 0.16014 D38 R6 D16 D59 D45 1 -0.15787 0.12018 0.11674 -0.11492 0.11369 RFO step: Lambda0=8.743818354D-06 Lambda=-1.37651597D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04303731 RMS(Int)= 0.00214961 Iteration 2 RMS(Cart)= 0.00260677 RMS(Int)= 0.00061088 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00061087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70327 -0.00466 0.00000 -0.01997 -0.01992 2.68335 R2 2.08949 -0.00035 0.00000 -0.00181 -0.00181 2.08767 R3 2.06351 0.00019 0.00000 0.00238 0.00238 2.06590 R4 2.65714 0.00565 0.00000 0.02680 0.02668 2.68382 R5 2.64195 0.00009 0.00000 -0.00655 -0.00627 2.63568 R6 2.61713 0.00082 0.00000 -0.00177 -0.00194 2.61518 R7 2.04494 0.00014 0.00000 -0.00094 -0.00094 2.04400 R8 4.27993 0.00004 0.00000 0.04166 0.04154 4.32147 R9 2.04389 -0.00011 0.00000 -0.00043 -0.00043 2.04346 R10 4.39920 -0.00070 0.00000 -0.02895 -0.02896 4.37024 R11 2.63502 0.00121 0.00000 -0.00312 -0.00337 2.63165 R12 2.05741 0.00002 0.00000 0.00018 0.00018 2.05759 R13 2.61438 0.00035 0.00000 -0.00050 -0.00056 2.61382 R14 2.86453 -0.00020 0.00000 -0.00184 -0.00172 2.86281 R15 2.05803 -0.00004 0.00000 -0.00012 -0.00012 2.05791 R16 2.61272 -0.00030 0.00000 0.00009 0.00006 2.61278 R17 2.86104 0.00011 0.00000 0.00102 0.00114 2.86219 R18 2.05381 -0.00003 0.00000 0.00030 0.00030 2.05411 R19 2.66634 0.00005 0.00000 0.00077 0.00068 2.66702 R20 2.05397 0.00004 0.00000 0.00028 0.00028 2.05425 R21 2.07621 -0.00001 0.00000 -0.00005 -0.00005 2.07616 R22 2.07627 0.00000 0.00000 -0.00007 -0.00007 2.07620 R23 2.94216 0.00000 0.00000 -0.00016 0.00016 2.94232 R24 2.07623 0.00002 0.00000 0.00017 0.00017 2.07640 R25 2.07454 0.00000 0.00000 0.00029 0.00029 2.07482 A1 1.92028 -0.00182 0.00000 -0.00377 -0.00292 1.91736 A2 1.90759 0.00064 0.00000 0.00539 0.00612 1.91371 A3 1.85753 0.00016 0.00000 0.01570 0.01247 1.87000 A4 1.93869 0.00008 0.00000 -0.00654 -0.00661 1.93207 A5 1.91398 0.00141 0.00000 0.00263 0.00335 1.91733 A6 1.92407 -0.00048 0.00000 -0.01253 -0.01172 1.91235 A7 1.81119 0.00191 0.00000 0.03378 0.03059 1.84178 A8 1.90040 -0.00032 0.00000 0.00099 0.00010 1.90049 A9 2.03707 0.00003 0.00000 -0.00439 -0.00376 2.03330 A10 1.76633 0.00033 0.00000 0.00519 0.00560 1.77193 A11 2.21091 0.00027 0.00000 0.00691 0.00702 2.21794 A12 1.87889 -0.00039 0.00000 -0.00528 -0.00522 1.87367 A13 1.56378 0.00015 0.00000 -0.00582 -0.00586 1.55792 A14 2.23101 -0.00024 0.00000 -0.00728 -0.00692 2.22409 A15 1.85767 0.00025 0.00000 0.00530 0.00516 1.86284 A16 1.88700 0.00024 0.00000 0.01386 0.01256 1.89956 A17 1.53771 -0.00005 0.00000 -0.00035 -0.00036 1.53735 A18 2.04839 -0.00008 0.00000 -0.01230 -0.01179 2.03660 A19 1.78548 -0.00008 0.00000 0.00462 0.00561 1.79109 A20 1.72284 0.00000 0.00000 0.00627 0.00636 1.72920 A21 1.71019 0.00006 0.00000 -0.00588 -0.00577 1.70442 A22 1.66860 0.00002 0.00000 -0.00943 -0.00962 1.65898 A23 2.07973 -0.00010 0.00000 -0.00217 -0.00225 2.07748 A24 2.02480 0.00009 0.00000 0.00117 0.00135 2.02615 A25 2.09219 -0.00003 0.00000 0.00505 0.00492 2.09711 A26 1.75477 -0.00009 0.00000 -0.01004 -0.01001 1.74476 A27 1.67574 0.00016 0.00000 0.01255 0.01271 1.68846 A28 1.62429 -0.00009 0.00000 0.00707 0.00690 1.63119 A29 2.07454 0.00009 0.00000 0.00188 0.00181 2.07635 A30 2.02380 -0.00003 0.00000 -0.00169 -0.00149 2.02231 A31 2.11841 -0.00006 0.00000 -0.00418 -0.00436 2.11404 A32 2.10003 -0.00001 0.00000 -0.00109 -0.00112 2.09891 A33 2.06539 0.00009 0.00000 0.00144 0.00150 2.06689 A34 2.09030 -0.00007 0.00000 0.00011 0.00006 2.09036 A35 2.07347 -0.00008 0.00000 -0.00245 -0.00236 2.07112 A36 2.09230 0.00001 0.00000 0.00224 0.00217 2.09447 A37 2.08749 0.00010 0.00000 0.00242 0.00235 2.08984 A38 1.91939 -0.00007 0.00000 0.00042 0.00047 1.91986 A39 1.89351 -0.00012 0.00000 -0.00264 -0.00257 1.89093 A40 1.96620 0.00021 0.00000 0.00209 0.00192 1.96811 A41 1.83577 0.00004 0.00000 0.00078 0.00075 1.83652 A42 1.93810 -0.00006 0.00000 -0.00092 -0.00085 1.93725 A43 1.90572 -0.00002 0.00000 0.00010 0.00014 1.90587 A44 1.97020 -0.00016 0.00000 -0.00074 -0.00091 1.96930 A45 1.87877 0.00013 0.00000 0.00250 0.00254 1.88130 A46 1.92714 0.00000 0.00000 -0.00072 -0.00065 1.92649 A47 1.90556 -0.00006 0.00000 -0.00093 -0.00088 1.90469 A48 1.93522 0.00011 0.00000 0.00060 0.00065 1.93587 A49 1.84143 -0.00001 0.00000 -0.00066 -0.00069 1.84075 A50 1.82560 -0.00141 0.00000 0.02091 0.01619 1.84179 D1 1.60480 0.00139 0.00000 0.13977 0.13939 1.74420 D2 -2.54523 0.00074 0.00000 0.13271 0.13326 -2.41197 D3 -0.46760 0.00059 0.00000 0.12959 0.12973 -0.33788 D4 0.49847 -0.00122 0.00000 -0.15004 -0.14979 0.34868 D5 -1.57806 0.00010 0.00000 -0.15594 -0.15535 -1.73341 D6 2.56530 -0.00062 0.00000 -0.14122 -0.14164 2.42366 D7 0.25860 0.00019 0.00000 -0.05885 -0.05976 0.19884 D8 -2.38569 0.00015 0.00000 -0.06705 -0.06772 -2.45341 D9 2.23490 -0.00021 0.00000 -0.06202 -0.06300 2.17190 D10 -2.57303 0.00010 0.00000 -0.01285 -0.01281 -2.58584 D11 1.95288 0.00006 0.00000 -0.01361 -0.01356 1.93932 D12 0.04554 -0.00006 0.00000 -0.02716 -0.02781 0.01773 D13 0.00840 0.00004 0.00000 -0.00799 -0.00803 0.00037 D14 -1.74887 0.00000 0.00000 -0.00875 -0.00878 -1.75765 D15 2.62698 -0.00013 0.00000 -0.02230 -0.02304 2.60394 D16 1.80902 0.00006 0.00000 -0.01679 -0.01683 1.79220 D17 0.05175 0.00001 0.00000 -0.01755 -0.01758 0.03417 D18 -1.85558 -0.00011 0.00000 -0.03110 -0.03183 -1.88742 D19 1.07869 0.00010 0.00000 0.01011 0.01069 1.08938 D20 -1.03809 0.00018 0.00000 0.01231 0.01295 -1.02514 D21 3.12844 0.00019 0.00000 0.01040 0.01110 3.13954 D22 3.07116 -0.00026 0.00000 0.01159 0.01135 3.08251 D23 0.95438 -0.00017 0.00000 0.01379 0.01361 0.96799 D24 -1.16228 -0.00016 0.00000 0.01187 0.01176 -1.15052 D25 -0.96663 0.00000 0.00000 0.01540 0.01533 -0.95130 D26 -3.08341 0.00009 0.00000 0.01760 0.01759 -3.06583 D27 1.08312 0.00010 0.00000 0.01568 0.01574 1.09886 D28 3.13215 -0.00024 0.00000 0.01159 0.01193 -3.13911 D29 -1.04120 -0.00012 0.00000 0.01471 0.01496 -1.02624 D30 1.08810 -0.00017 0.00000 0.01321 0.01343 1.10152 D31 0.87979 -0.00002 0.00000 0.01839 0.01839 0.89818 D32 2.98963 0.00010 0.00000 0.02152 0.02142 3.01105 D33 -1.16426 0.00005 0.00000 0.02002 0.01988 -1.14437 D34 -1.17292 0.00009 0.00000 0.03074 0.03015 -1.14277 D35 0.93692 0.00020 0.00000 0.03387 0.03318 0.97010 D36 3.06622 0.00015 0.00000 0.03237 0.03165 3.09786 D37 -0.33676 0.00135 0.00000 0.10964 0.10997 -0.22679 D38 2.34451 0.00114 0.00000 0.09769 0.09743 2.44193 D39 -2.29309 0.00102 0.00000 0.09660 0.09691 -2.19618 D40 1.71956 0.00000 0.00000 0.01099 0.01114 1.73070 D41 -1.17189 -0.00002 0.00000 0.00893 0.00913 -1.16276 D42 -0.10745 -0.00001 0.00000 0.00781 0.00781 -0.09964 D43 -2.99890 -0.00003 0.00000 0.00575 0.00580 -2.99310 D44 -2.79728 0.00006 0.00000 -0.00246 -0.00254 -2.79983 D45 0.59445 0.00003 0.00000 -0.00452 -0.00455 0.58990 D46 1.15786 0.00014 0.00000 0.01241 0.01238 1.17024 D47 -3.02110 0.00005 0.00000 0.01249 0.01245 -3.00866 D48 -1.01933 0.00011 0.00000 0.01272 0.01270 -1.00663 D49 2.94762 0.00017 0.00000 0.01484 0.01484 2.96245 D50 -1.23134 0.00008 0.00000 0.01492 0.01490 -1.21644 D51 0.77043 0.00014 0.00000 0.01515 0.01516 0.78558 D52 -0.63205 0.00006 0.00000 0.02392 0.02396 -0.60809 D53 1.47218 -0.00003 0.00000 0.02400 0.02403 1.49620 D54 -2.80924 0.00003 0.00000 0.02423 0.02428 -2.78496 D55 1.13786 -0.00002 0.00000 0.00626 0.00610 1.14397 D56 -1.74242 -0.00018 0.00000 -0.00354 -0.00367 -1.74608 D57 2.98008 -0.00001 0.00000 0.00254 0.00252 2.98260 D58 0.09980 -0.00016 0.00000 -0.00727 -0.00725 0.09256 D59 -0.56048 -0.00001 0.00000 -0.00924 -0.00921 -0.56969 D60 2.84242 -0.00016 0.00000 -0.01905 -0.01897 2.82345 D61 0.90804 -0.00002 0.00000 0.01015 0.01012 0.91816 D62 2.90715 -0.00007 0.00000 0.00985 0.00985 2.91700 D63 -1.26407 -0.00004 0.00000 0.00950 0.00949 -1.25458 D64 -0.89465 0.00014 0.00000 0.01811 0.01811 -0.87655 D65 1.10446 0.00008 0.00000 0.01781 0.01783 1.12229 D66 -3.06676 0.00011 0.00000 0.01746 0.01747 -3.04929 D67 2.63499 0.00011 0.00000 0.02877 0.02875 2.66374 D68 -1.64909 0.00006 0.00000 0.02847 0.02847 -1.62061 D69 0.46288 0.00009 0.00000 0.02813 0.02811 0.49099 D70 0.01487 0.00004 0.00000 -0.00162 -0.00161 0.01325 D71 2.89588 0.00018 0.00000 0.00813 0.00810 2.90398 D72 -2.87802 0.00001 0.00000 -0.00349 -0.00343 -2.88145 D73 0.00300 0.00015 0.00000 0.00627 0.00628 0.00928 D74 0.10941 -0.00002 0.00000 -0.03287 -0.03289 0.07652 D75 -1.97944 -0.00003 0.00000 -0.03491 -0.03491 -2.01435 D76 2.28219 -0.00005 0.00000 -0.03391 -0.03393 2.24826 D77 -2.05238 -0.00003 0.00000 -0.03429 -0.03428 -2.08666 D78 2.14196 -0.00005 0.00000 -0.03633 -0.03630 2.10565 D79 0.12040 -0.00007 0.00000 -0.03532 -0.03532 0.08508 D80 2.21439 -0.00004 0.00000 -0.03477 -0.03480 2.17959 D81 0.12554 -0.00006 0.00000 -0.03681 -0.03681 0.08872 D82 -1.89601 -0.00008 0.00000 -0.03581 -0.03584 -1.93185 Item Value Threshold Converged? Maximum Force 0.005650 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.259297 0.001800 NO RMS Displacement 0.042970 0.001200 NO Predicted change in Energy=-8.203336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583694 0.019302 0.167721 2 8 0 1.772029 1.152209 -0.104351 3 6 0 0.711392 0.675337 -0.874377 4 6 0 0.725153 -0.708240 -0.848029 5 1 0 3.448704 0.003717 -0.519291 6 1 0 2.917248 0.047489 1.208437 7 1 0 0.381646 1.308865 -1.686689 8 1 0 0.410315 -1.383697 -1.631586 9 6 0 -1.090578 1.363048 0.354244 10 1 0 -0.936699 2.439434 0.297116 11 6 0 -1.131691 -1.369651 0.361490 12 1 0 -1.011563 -2.451003 0.314996 13 6 0 -0.776812 0.701484 1.527724 14 1 0 -0.297023 1.233691 2.345097 15 6 0 -0.806506 -0.709525 1.532022 16 1 0 -0.356866 -1.255828 2.357297 17 6 0 -2.105792 -0.769650 -0.631057 18 1 0 -1.883767 -1.134901 -1.643157 19 1 0 -3.111005 -1.149025 -0.401466 20 6 0 -2.124485 0.786737 -0.591235 21 1 0 -3.113692 1.126481 -0.254530 22 1 0 -1.997870 1.206163 -1.597984 23 8 0 1.779504 -1.132160 -0.043049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419965 0.000000 3 C 2.240952 1.394740 0.000000 4 C 2.239474 2.260592 1.383896 0.000000 5 H 1.104749 2.074234 2.840781 2.834198 0.000000 6 H 1.093226 2.062849 3.098082 3.099268 1.808150 7 H 3.154493 2.112227 1.081638 2.211348 3.531724 8 H 3.151109 3.258455 2.214414 1.081354 3.520500 9 C 3.916723 2.906764 2.286821 3.005423 4.818290 10 H 4.273985 3.025778 2.683401 3.739112 5.082420 11 C 3.971250 3.874064 3.017664 2.312632 4.862296 12 H 4.364627 4.572458 3.762603 2.721402 5.159037 13 C 3.688900 3.059969 2.825867 3.144426 4.746802 14 H 3.809756 3.207400 3.419602 3.874531 4.873195 15 C 3.726388 3.576676 3.164271 2.830304 4.777385 16 H 3.881636 4.048524 3.913348 3.427059 4.933921 17 C 4.822009 4.359869 3.175487 2.839911 5.609190 18 H 4.956781 4.578607 3.256199 2.760567 5.567295 19 H 5.841110 5.406290 4.261767 3.887134 6.661267 20 C 4.830313 3.943786 2.852153 3.228209 5.628386 21 H 5.819309 4.888096 3.901155 4.295948 6.663013 22 H 5.051444 4.055366 2.854030 3.412070 5.681076 23 O 1.420215 2.285204 2.258100 1.392608 2.074428 6 7 8 9 10 6 H 0.000000 7 H 4.049951 0.000000 8 H 4.049535 2.693278 0.000000 9 C 4.303836 2.517099 3.706859 0.000000 10 H 4.626534 2.636608 4.488949 1.088829 0.000000 11 C 4.372586 3.695900 2.519986 2.733017 3.814615 12 H 4.740913 4.481560 2.636297 3.815071 4.891042 13 C 3.765067 3.470359 3.967176 1.383174 2.135516 14 H 3.609794 4.089199 4.813009 2.147082 2.461144 15 C 3.813676 3.980667 3.455948 2.400712 3.384950 16 H 3.706526 4.845294 4.064001 3.377731 4.270306 17 C 5.411320 3.409095 2.776492 2.559273 3.539280 18 H 5.707835 3.332564 2.307563 3.295225 4.175819 19 H 6.353209 4.460003 3.737373 3.311153 4.253546 20 C 5.404108 2.784480 3.495472 1.514936 2.220678 21 H 6.298947 3.781763 4.540474 2.125926 2.601434 22 H 5.777276 2.383383 3.536645 2.158469 2.497688 23 O 2.062099 3.257939 2.112202 3.823777 4.499973 11 12 13 14 15 11 C 0.000000 12 H 1.088997 0.000000 13 C 2.403255 3.385851 0.000000 14 H 3.377685 4.267182 1.086987 0.000000 15 C 1.382626 2.134466 1.411328 2.167200 0.000000 16 H 2.143957 2.455212 2.166937 2.490268 1.087061 17 C 1.514604 2.217950 2.930999 4.017775 2.524018 18 H 2.153912 2.515398 3.827811 4.902464 3.379822 19 H 2.132713 2.572182 3.548889 4.597764 3.040107 20 C 2.557994 3.541583 2.512663 3.487325 2.912746 21 H 3.246303 4.188281 2.969522 3.834472 3.447578 22 H 3.350317 4.243484 3.393484 4.294360 3.858257 23 O 2.948747 3.107667 3.516294 3.951261 3.057273 16 17 18 19 20 16 H 0.000000 17 C 3.496480 0.000000 18 H 4.283653 1.098658 0.000000 19 H 3.899675 1.098677 1.745883 0.000000 20 C 3.998799 1.557008 2.203900 2.180918 0.000000 21 H 4.482982 2.180125 2.924867 2.280246 1.098784 22 H 4.939488 2.202369 2.344277 2.866641 1.097950 23 O 3.215747 3.946225 3.997488 4.903654 4.384496 21 22 23 21 H 0.000000 22 H 1.748221 0.000000 23 O 5.393473 4.706818 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 -2.594683 -0.000350 0.191383 2 8 0 -1.796398 -1.143570 -0.077117 3 6 0 -0.753616 -0.689529 -0.884430 4 6 0 -0.759333 0.694351 -0.887562 5 1 0 -3.477164 0.005603 -0.473193 6 1 0 -2.901216 -0.004291 1.240747 7 1 0 -0.448470 -1.342229 -1.691158 8 1 0 -0.461385 1.351017 -1.693379 9 6 0 1.076001 -1.361350 0.311692 10 1 0 0.914970 -2.437790 0.281778 11 6 0 1.131814 1.370588 0.258970 12 1 0 1.016268 2.451384 0.192302 13 6 0 0.796367 -0.672983 1.478365 14 1 0 0.335167 -1.184743 2.319161 15 6 0 0.833663 0.737595 1.451480 16 1 0 0.408539 1.304073 2.276146 17 6 0 2.076582 0.743765 -0.745287 18 1 0 1.830267 1.088562 -1.758941 19 1 0 3.089426 1.122058 -0.550014 20 6 0 2.088030 -0.811495 -0.672425 21 1 0 3.083836 -1.149756 -0.354184 22 1 0 1.933060 -1.251627 -1.666287 23 8 0 -1.790134 1.141593 -0.064894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9573755 0.9992916 0.9272501 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 649.3151607002 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= 0.999925 -0.011701 0.001057 -0.003572 Ang= -1.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490525990 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 -0.000132632 0.000159734 -0.000036976 2 8 0.000256479 -0.000022731 -0.000109415 3 6 -0.000195155 -0.000004780 0.000136570 4 6 -0.000055626 -0.000008676 0.000158911 5 1 0.000096151 0.000001894 0.000102103 6 1 -0.000152523 -0.000020038 0.000020771 7 1 0.000085615 0.000024732 -0.000025871 8 1 -0.000111122 -0.000022299 0.000067422 9 6 0.000017597 -0.000083412 -0.000014897 10 1 -0.000087532 0.000014762 0.000033687 11 6 0.000097514 0.000131027 -0.000026096 12 1 0.000088536 0.000014854 -0.000051215 13 6 0.000001813 -0.000021502 0.000019563 14 1 -0.000005350 0.000003013 0.000000770 15 6 -0.000071102 -0.000020873 -0.000025111 16 1 -0.000019403 -0.000005184 0.000006037 17 6 0.000042751 -0.000126155 -0.000012083 18 1 -0.000123705 -0.000070608 -0.000010383 19 1 0.000018717 0.000013251 0.000106046 20 6 -0.000028158 0.000093962 0.000062972 21 1 -0.000014594 0.000082822 -0.000132529 22 1 0.000134158 -0.000017876 0.000011621 23 8 0.000157570 -0.000115916 -0.000281899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281899 RMS 0.000090422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147901 RMS 0.000041292 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03803 0.00049 0.00332 0.00458 0.00467 Eigenvalues --- 0.01345 0.01442 0.01495 0.01609 0.02331 Eigenvalues --- 0.02438 0.02530 0.02755 0.03207 0.03530 Eigenvalues --- 0.03626 0.04079 0.04361 0.04687 0.05050 Eigenvalues --- 0.05199 0.05461 0.06105 0.07205 0.07452 Eigenvalues --- 0.07509 0.07961 0.08524 0.09035 0.09568 Eigenvalues --- 0.10195 0.10453 0.10664 0.11315 0.11811 Eigenvalues --- 0.11869 0.12707 0.14569 0.18638 0.18888 Eigenvalues --- 0.24133 0.25479 0.25727 0.25877 0.28657 Eigenvalues --- 0.29257 0.29884 0.30413 0.31509 0.31885 Eigenvalues --- 0.31920 0.32794 0.34007 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.38014 0.38795 0.39345 Eigenvalues --- 0.41536 0.41545 0.43831 Eigenvectors required to have negative eigenvalues: R8 R10 D10 D15 D8 1 0.57065 0.55524 -0.17759 0.17436 -0.15706 D38 R6 D16 D45 D59 1 0.15688 -0.12035 -0.11670 -0.11453 0.11433 RFO step: Lambda0=9.674357582D-08 Lambda=-1.07233184D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03154923 RMS(Int)= 0.00059582 Iteration 2 RMS(Cart)= 0.00074631 RMS(Int)= 0.00016206 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00016206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68335 -0.00013 0.00000 0.00012 0.00022 2.68356 R2 2.08767 0.00001 0.00000 0.00004 0.00004 2.08771 R3 2.06590 -0.00003 0.00000 0.00018 0.00018 2.06607 R4 2.68382 0.00003 0.00000 -0.00040 -0.00032 2.68349 R5 2.63568 0.00006 0.00000 -0.00249 -0.00251 2.63317 R6 2.61518 0.00005 0.00000 -0.00056 -0.00072 2.61446 R7 2.04400 0.00001 0.00000 -0.00031 -0.00031 2.04369 R8 4.32147 0.00001 0.00000 0.02515 0.02513 4.34659 R9 2.04346 0.00000 0.00000 0.00025 0.00025 2.04371 R10 4.37024 -0.00009 0.00000 -0.02452 -0.02454 4.34571 R11 2.63165 -0.00004 0.00000 0.00063 0.00058 2.63222 R12 2.05759 0.00000 0.00000 0.00021 0.00021 2.05780 R13 2.61382 0.00001 0.00000 -0.00082 -0.00078 2.61304 R14 2.86281 -0.00005 0.00000 -0.00066 -0.00068 2.86214 R15 2.05791 0.00000 0.00000 -0.00012 -0.00012 2.05779 R16 2.61278 -0.00004 0.00000 0.00023 0.00027 2.61306 R17 2.86219 -0.00004 0.00000 -0.00004 -0.00005 2.86214 R18 2.05411 0.00000 0.00000 0.00010 0.00010 2.05421 R19 2.66702 -0.00001 0.00000 -0.00007 0.00001 2.66704 R20 2.05425 0.00000 0.00000 -0.00004 -0.00004 2.05421 R21 2.07616 0.00001 0.00000 -0.00069 -0.00069 2.07547 R22 2.07620 0.00000 0.00000 0.00010 0.00010 2.07630 R23 2.94232 0.00011 0.00000 0.00159 0.00155 2.94387 R24 2.07640 0.00000 0.00000 -0.00014 -0.00014 2.07627 R25 2.07482 0.00000 0.00000 0.00072 0.00072 2.07555 A1 1.91736 0.00003 0.00000 0.00137 0.00140 1.91876 A2 1.91371 -0.00004 0.00000 -0.00196 -0.00197 1.91174 A3 1.87000 0.00006 0.00000 0.00148 0.00144 1.87144 A4 1.93207 0.00001 0.00000 -0.00110 -0.00110 1.93097 A5 1.91733 0.00003 0.00000 0.00046 0.00049 1.91781 A6 1.91235 -0.00008 0.00000 -0.00017 -0.00018 1.91216 A7 1.84178 -0.00001 0.00000 0.00214 0.00201 1.84379 A8 1.90049 0.00000 0.00000 0.00004 0.00005 1.90055 A9 2.03330 -0.00002 0.00000 0.00087 0.00092 2.03423 A10 1.77193 0.00004 0.00000 0.01066 0.01086 1.78280 A11 2.21794 0.00001 0.00000 0.00306 0.00298 2.22091 A12 1.87367 -0.00003 0.00000 -0.00476 -0.00509 1.86858 A13 1.55792 0.00001 0.00000 -0.01135 -0.01121 1.54671 A14 2.22409 0.00003 0.00000 -0.00345 -0.00353 2.22056 A15 1.86284 0.00001 0.00000 0.00581 0.00550 1.86834 A16 1.89956 -0.00002 0.00000 0.00147 0.00147 1.90102 A17 1.53735 -0.00004 0.00000 0.00974 0.00988 1.54723 A18 2.03660 -0.00001 0.00000 -0.00255 -0.00251 2.03409 A19 1.79109 0.00004 0.00000 -0.00882 -0.00863 1.78246 A20 1.72920 0.00002 0.00000 0.00753 0.00758 1.73678 A21 1.70442 0.00003 0.00000 -0.00700 -0.00687 1.69754 A22 1.65898 -0.00003 0.00000 -0.01519 -0.01531 1.64367 A23 2.07748 0.00000 0.00000 -0.00068 -0.00065 2.07683 A24 2.02615 -0.00002 0.00000 -0.00295 -0.00275 2.02339 A25 2.09711 0.00002 0.00000 0.01002 0.00968 2.10679 A26 1.74476 -0.00003 0.00000 -0.00826 -0.00820 1.73657 A27 1.68846 0.00005 0.00000 0.00952 0.00963 1.69809 A28 1.63119 -0.00001 0.00000 0.01399 0.01388 1.64506 A29 2.07635 0.00000 0.00000 0.00034 0.00037 2.07672 A30 2.02231 -0.00001 0.00000 0.00112 0.00131 2.02363 A31 2.11404 0.00001 0.00000 -0.00773 -0.00810 2.10594 A32 2.09891 0.00000 0.00000 -0.00247 -0.00238 2.09654 A33 2.06689 -0.00001 0.00000 0.00222 0.00202 2.06892 A34 2.09036 0.00001 0.00000 -0.00020 -0.00010 2.09027 A35 2.07112 0.00001 0.00000 -0.00207 -0.00226 2.06886 A36 2.09447 -0.00001 0.00000 0.00214 0.00223 2.09671 A37 2.08984 0.00000 0.00000 0.00024 0.00033 2.09017 A38 1.91986 0.00000 0.00000 0.00263 0.00294 1.92280 A39 1.89093 -0.00001 0.00000 -0.00548 -0.00521 1.88573 A40 1.96811 -0.00002 0.00000 0.00189 0.00096 1.96908 A41 1.83652 -0.00001 0.00000 0.00182 0.00168 1.83820 A42 1.93725 0.00003 0.00000 -0.00083 -0.00058 1.93666 A43 1.90587 0.00002 0.00000 -0.00021 0.00010 1.90596 A44 1.96930 -0.00002 0.00000 0.00066 -0.00027 1.96902 A45 1.88130 0.00000 0.00000 0.00479 0.00506 1.88637 A46 1.92649 -0.00002 0.00000 -0.00454 -0.00424 1.92225 A47 1.90469 0.00003 0.00000 0.00115 0.00144 1.90613 A48 1.93587 0.00002 0.00000 0.00053 0.00078 1.93665 A49 1.84075 -0.00001 0.00000 -0.00260 -0.00274 1.83801 A50 1.84179 0.00000 0.00000 0.00245 0.00223 1.84402 D1 1.74420 0.00014 0.00000 0.01390 0.01388 1.75808 D2 -2.41197 0.00014 0.00000 0.01214 0.01214 -2.39983 D3 -0.33788 0.00006 0.00000 0.01171 0.01167 -0.32621 D4 0.34868 -0.00007 0.00000 -0.02296 -0.02291 0.32577 D5 -1.73341 -0.00015 0.00000 -0.02573 -0.02571 -1.75912 D6 2.42366 -0.00013 0.00000 -0.02455 -0.02454 2.39912 D7 0.19884 -0.00002 0.00000 0.00394 0.00397 0.20281 D8 -2.45341 -0.00001 0.00000 -0.00372 -0.00368 -2.45709 D9 2.17190 -0.00003 0.00000 0.00352 0.00329 2.17520 D10 -2.58584 -0.00002 0.00000 -0.00891 -0.00895 -2.59479 D11 1.93932 0.00002 0.00000 -0.02524 -0.02516 1.91416 D12 0.01773 -0.00002 0.00000 -0.01853 -0.01853 -0.00080 D13 0.00037 -0.00005 0.00000 -0.00114 -0.00114 -0.00077 D14 -1.75765 -0.00002 0.00000 -0.01747 -0.01735 -1.77500 D15 2.60394 -0.00006 0.00000 -0.01076 -0.01071 2.59323 D16 1.79220 -0.00005 0.00000 -0.01893 -0.01905 1.77315 D17 0.03417 -0.00002 0.00000 -0.03526 -0.03526 -0.00109 D18 -1.88742 -0.00006 0.00000 -0.02855 -0.02863 -1.91604 D19 1.08938 0.00000 0.00000 0.02620 0.02626 1.11564 D20 -1.02514 -0.00001 0.00000 0.02688 0.02689 -0.99825 D21 3.13954 -0.00003 0.00000 0.02111 0.02130 -3.12235 D22 3.08251 0.00001 0.00000 0.02914 0.02916 3.11167 D23 0.96799 0.00000 0.00000 0.02982 0.02979 0.99778 D24 -1.15052 -0.00002 0.00000 0.02405 0.02420 -1.12632 D25 -0.95130 0.00002 0.00000 0.02687 0.02691 -0.92439 D26 -3.06583 0.00001 0.00000 0.02755 0.02755 -3.03828 D27 1.09886 -0.00001 0.00000 0.02178 0.02195 1.12081 D28 -3.13911 0.00002 0.00000 0.02935 0.02934 -3.10977 D29 -1.02624 0.00002 0.00000 0.03033 0.03035 -0.99589 D30 1.10152 0.00004 0.00000 0.02632 0.02618 1.12770 D31 0.89818 0.00000 0.00000 0.02838 0.02835 0.92653 D32 3.01105 0.00001 0.00000 0.02936 0.02936 3.04041 D33 -1.14437 0.00003 0.00000 0.02535 0.02518 -1.11919 D34 -1.14277 0.00002 0.00000 0.02940 0.02932 -1.11345 D35 0.97010 0.00003 0.00000 0.03037 0.03033 1.00043 D36 3.09786 0.00004 0.00000 0.02636 0.02616 3.12402 D37 -0.22679 0.00007 0.00000 0.02524 0.02522 -0.20157 D38 2.44193 0.00008 0.00000 0.01630 0.01627 2.45820 D39 -2.19618 0.00005 0.00000 0.02223 0.02248 -2.17370 D40 1.73070 0.00002 0.00000 0.00820 0.00833 1.73902 D41 -1.16276 0.00003 0.00000 0.01024 0.01034 -1.15242 D42 -0.09964 -0.00002 0.00000 0.00379 0.00377 -0.09587 D43 -2.99310 -0.00001 0.00000 0.00583 0.00579 -2.98731 D44 -2.79983 0.00001 0.00000 -0.01162 -0.01177 -2.81160 D45 0.58990 0.00002 0.00000 -0.00958 -0.00975 0.58015 D46 1.17024 0.00004 0.00000 0.04506 0.04490 1.21514 D47 -3.00866 0.00006 0.00000 0.05016 0.04999 -2.95866 D48 -1.00663 0.00004 0.00000 0.04736 0.04733 -0.95931 D49 2.96245 0.00004 0.00000 0.04505 0.04499 3.00745 D50 -1.21644 0.00006 0.00000 0.05016 0.05008 -1.16636 D51 0.78558 0.00004 0.00000 0.04736 0.04742 0.83300 D52 -0.60809 0.00002 0.00000 0.06046 0.06047 -0.54762 D53 1.49620 0.00004 0.00000 0.06556 0.06556 1.56176 D54 -2.78496 0.00002 0.00000 0.06276 0.06289 -2.72207 D55 1.14397 -0.00001 0.00000 0.00913 0.00903 1.15299 D56 -1.74608 -0.00001 0.00000 0.00773 0.00760 -1.73848 D57 2.98260 -0.00002 0.00000 0.00529 0.00534 2.98794 D58 0.09256 -0.00002 0.00000 0.00389 0.00391 0.09647 D59 -0.56969 -0.00002 0.00000 -0.01185 -0.01168 -0.58137 D60 2.82345 -0.00002 0.00000 -0.01325 -0.01311 2.81034 D61 0.91816 0.00001 0.00000 0.04556 0.04558 0.96374 D62 2.91700 -0.00001 0.00000 0.04610 0.04625 2.96325 D63 -1.25458 0.00000 0.00000 0.04327 0.04341 -1.21118 D64 -0.87655 0.00006 0.00000 0.04751 0.04745 -0.82909 D65 1.12229 0.00004 0.00000 0.04804 0.04812 1.17042 D66 -3.04929 0.00004 0.00000 0.04521 0.04528 -3.00401 D67 2.66374 0.00006 0.00000 0.06423 0.06411 2.72784 D68 -1.62061 0.00004 0.00000 0.06476 0.06477 -1.55584 D69 0.49099 0.00004 0.00000 0.06193 0.06193 0.55292 D70 0.01325 -0.00001 0.00000 -0.01362 -0.01362 -0.00037 D71 2.90398 -0.00001 0.00000 -0.01194 -0.01192 2.89206 D72 -2.88145 0.00000 0.00000 -0.01125 -0.01128 -2.89273 D73 0.00928 0.00000 0.00000 -0.00958 -0.00958 -0.00030 D74 0.07652 -0.00004 0.00000 -0.07995 -0.07994 -0.00342 D75 -2.01435 -0.00005 0.00000 -0.08720 -0.08715 -2.10150 D76 2.24826 -0.00006 0.00000 -0.08503 -0.08513 2.16313 D77 -2.08666 -0.00004 0.00000 -0.08419 -0.08408 -2.17074 D78 2.10565 -0.00005 0.00000 -0.09144 -0.09129 2.01437 D79 0.08508 -0.00006 0.00000 -0.08927 -0.08927 -0.00419 D80 2.17959 -0.00005 0.00000 -0.08579 -0.08584 2.09376 D81 0.08872 -0.00006 0.00000 -0.09305 -0.09305 -0.00432 D82 -1.93185 -0.00007 0.00000 -0.09088 -0.09103 -2.02288 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.150237 0.001800 NO RMS Displacement 0.031543 0.001200 NO Predicted change in Energy=-6.132450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581183 -0.000943 0.169795 2 8 0 1.777558 1.142695 -0.081019 3 6 0 0.717358 0.692248 -0.865032 4 6 0 0.717136 -0.691264 -0.866055 5 1 0 3.457160 -0.000805 -0.503388 6 1 0 2.899113 -0.002065 1.215866 7 1 0 0.392836 1.347484 -1.661861 8 1 0 0.391699 -1.344919 -1.663828 9 6 0 -1.109954 1.366501 0.358431 10 1 0 -0.973089 2.445552 0.306416 11 6 0 -1.108824 -1.366066 0.358239 12 1 0 -0.971274 -2.445024 0.306207 13 6 0 -0.789239 0.705921 1.530098 14 1 0 -0.323876 1.245739 2.350884 15 6 0 -0.788423 -0.705413 1.529961 16 1 0 -0.322165 -1.244761 2.350551 17 6 0 -2.115774 -0.779024 -0.608910 18 1 0 -1.944470 -1.173296 -1.619580 19 1 0 -3.113309 -1.139292 -0.321964 20 6 0 -2.114541 0.778804 -0.610775 21 1 0 -3.112658 1.141503 -0.329028 22 1 0 -1.938373 1.170381 -1.621699 23 8 0 1.777261 -1.143677 -0.083967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420081 0.000000 3 C 2.241701 1.393414 0.000000 4 C 2.241473 2.259244 1.383512 0.000000 5 H 1.104768 2.075344 2.849145 2.848859 0.000000 6 H 1.093319 2.061619 3.093907 3.093609 1.807555 7 H 3.156276 2.111505 1.081473 2.212458 3.542601 8 H 3.156308 3.257931 2.212279 1.081487 3.542642 9 C 3.940809 2.929322 2.300119 3.011980 4.844666 10 H 4.317042 3.068159 2.702587 3.751156 5.125188 11 C 3.938936 3.849420 3.011310 2.299648 4.842989 12 H 4.314173 4.536271 3.750434 2.701962 5.122566 13 C 3.702678 3.061849 2.829606 3.156397 4.760928 14 H 3.840668 3.215711 3.425294 3.896715 4.898671 15 C 3.701429 3.548946 3.155443 2.829806 4.759828 16 H 3.838256 4.002664 3.895200 3.425356 4.896498 17 C 4.824230 4.373752 3.202636 2.845910 5.627997 18 H 5.005777 4.645910 3.336903 2.807899 5.638991 19 H 5.827942 5.402416 4.280592 3.894749 6.670842 20 C 4.823600 3.944806 2.844608 3.200729 5.627005 21 H 5.828708 4.896501 3.893347 4.279574 6.670666 22 H 5.000783 4.022760 2.802510 3.329931 5.633300 23 O 1.420044 2.286374 2.259220 1.392913 2.074640 6 7 8 9 10 6 H 0.000000 7 H 4.047717 0.000000 8 H 4.047594 2.692404 0.000000 9 C 4.322127 2.517998 3.700850 0.000000 10 H 4.670319 2.635454 4.484661 1.088939 0.000000 11 C 4.319673 3.701235 2.518088 2.732568 3.814387 12 H 4.666414 4.485221 2.636089 3.814405 4.890577 13 C 3.768809 3.463742 3.975138 1.382762 2.134834 14 H 3.637710 4.077518 4.831301 2.145314 2.457820 15 C 3.767131 3.974605 3.464382 2.401810 3.385225 16 H 3.634340 4.830156 4.078587 3.377551 4.268560 17 C 5.392825 3.453095 2.778580 2.559434 3.541391 18 H 5.733396 3.437894 2.342883 3.325584 4.212968 19 H 6.309312 4.502492 3.758718 3.279538 4.222146 20 C 5.392875 2.777611 3.449690 1.514577 2.218604 21 H 6.311563 3.755977 4.499389 2.129331 2.584974 22 H 5.729543 2.338272 3.428956 2.155378 2.505087 23 O 2.061891 3.257647 2.110981 3.851327 4.538655 11 12 13 14 15 11 C 0.000000 12 H 1.088934 0.000000 13 C 2.401775 3.385189 0.000000 14 H 3.377618 4.268672 1.087040 0.000000 15 C 1.382770 2.134773 1.411334 2.167190 0.000000 16 H 2.145427 2.457909 2.167133 2.490501 1.087043 17 C 1.514577 2.218755 2.922348 4.008859 2.518343 18 H 2.155744 2.504608 3.845320 4.923681 3.387472 19 H 2.128865 2.586088 3.498035 4.540201 3.003826 20 C 2.559477 3.541325 2.518944 3.492268 2.923053 21 H 3.282619 4.225190 3.007384 3.869121 3.502714 22 H 3.322930 4.209899 3.386747 4.288787 3.843689 23 O 2.928223 3.065972 3.551498 4.006568 3.062609 16 17 18 19 20 16 H 0.000000 17 C 3.491756 0.000000 18 H 4.289396 1.098293 0.000000 19 H 3.865741 1.098730 1.746753 0.000000 20 C 4.009599 1.557830 2.203929 2.181752 0.000000 21 H 4.545465 2.181866 2.896287 2.280806 1.098713 22 H 4.921769 2.203949 2.343685 2.899030 1.098332 23 O 3.216315 3.945156 4.026198 4.896360 4.372595 21 22 23 21 H 0.000000 22 H 1.746648 0.000000 23 O 5.403093 4.639549 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 -2.591243 0.000009 0.197820 2 8 0 -1.794390 -1.143156 -0.075730 3 6 0 -0.755939 -0.691668 -0.887753 4 6 0 -0.756128 0.691845 -0.887499 5 1 0 -3.485132 0.000226 -0.451390 6 1 0 -2.880723 0.000073 1.252119 7 1 0 -0.452938 -1.346073 -1.693686 8 1 0 -0.452600 1.346331 -1.693187 9 6 0 1.104027 -1.366495 0.285141 10 1 0 0.966102 -2.445539 0.235852 11 6 0 1.102136 1.366071 0.287514 12 1 0 0.962929 2.445035 0.240227 13 6 0 0.814983 -0.707089 1.465678 14 1 0 0.372172 -1.247802 2.298266 15 6 0 0.813773 0.704244 1.466872 16 1 0 0.369763 1.242697 2.300289 17 6 0 2.082683 0.780223 -0.707098 18 1 0 1.883958 1.175372 -1.712391 19 1 0 3.087525 1.140528 -0.446942 20 6 0 2.081832 -0.777603 -0.710373 21 1 0 3.087314 -1.140260 -0.456101 22 1 0 1.878454 -1.168303 -1.716517 23 8 0 -1.794806 1.143218 -0.076564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9553414 0.9994290 0.9275435 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 649.2741905583 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009504 -0.000037 -0.002682 Ang= -1.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490580416 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 0.000156226 0.000022148 0.000305904 2 8 0.000084126 -0.000002744 -0.000294445 3 6 -0.000090719 0.000219757 0.000115362 4 6 -0.000334289 -0.000120927 -0.000069303 5 1 -0.000048285 0.000058758 0.000020559 6 1 0.000011071 -0.000020380 0.000037433 7 1 0.000005441 0.000014995 0.000017009 8 1 0.000002874 -0.000014310 0.000012870 9 6 0.000043998 0.000031775 -0.000070697 10 1 0.000012384 -0.000002218 0.000000741 11 6 0.000010504 -0.000047330 -0.000035951 12 1 0.000013290 0.000002107 -0.000015359 13 6 -0.000023447 -0.000017989 0.000012200 14 1 -0.000018207 0.000000331 0.000013511 15 6 0.000033763 0.000029303 0.000028824 16 1 -0.000014982 -0.000005628 0.000009809 17 6 -0.000032897 0.000088186 -0.000001515 18 1 0.000016598 0.000015200 -0.000007677 19 1 -0.000010794 0.000035284 0.000004686 20 6 -0.000006879 -0.000079716 -0.000029952 21 1 -0.000012095 -0.000042267 0.000027466 22 1 -0.000012680 -0.000012913 -0.000007850 23 8 0.000214999 -0.000151422 -0.000073625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334289 RMS 0.000088052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279882 RMS 0.000041770 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03799 0.00065 0.00231 0.00332 0.00468 Eigenvalues --- 0.01345 0.01442 0.01495 0.01609 0.02331 Eigenvalues --- 0.02438 0.02527 0.02754 0.03206 0.03528 Eigenvalues --- 0.03626 0.04079 0.04361 0.04688 0.05046 Eigenvalues --- 0.05199 0.05460 0.06098 0.07206 0.07452 Eigenvalues --- 0.07509 0.07962 0.08525 0.09035 0.09567 Eigenvalues --- 0.10202 0.10428 0.10663 0.11317 0.11811 Eigenvalues --- 0.11869 0.12715 0.14574 0.18655 0.18889 Eigenvalues --- 0.24149 0.25485 0.25778 0.25892 0.28665 Eigenvalues --- 0.29317 0.29886 0.30415 0.31511 0.31892 Eigenvalues --- 0.31924 0.32788 0.34007 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.38016 0.38795 0.39347 Eigenvalues --- 0.41542 0.41559 0.43832 Eigenvectors required to have negative eigenvalues: R8 R10 D10 D15 D38 1 0.57002 0.55558 -0.17756 0.17542 0.15489 D8 R6 D45 D16 D14 1 -0.15451 -0.12030 -0.11511 -0.11493 0.11483 RFO step: Lambda0=2.125734869D-07 Lambda=-1.26061568D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00663463 RMS(Int)= 0.00005359 Iteration 2 RMS(Cart)= 0.00006485 RMS(Int)= 0.00001680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68356 0.00010 0.00000 0.00093 0.00092 2.68449 R2 2.08771 -0.00005 0.00000 -0.00045 -0.00045 2.08726 R3 2.06607 0.00004 0.00000 0.00048 0.00048 2.06655 R4 2.68349 0.00016 0.00000 0.00078 0.00078 2.68428 R5 2.63317 0.00003 0.00000 -0.00101 -0.00101 2.63216 R6 2.61446 0.00015 0.00000 -0.00020 -0.00021 2.61425 R7 2.04369 0.00000 0.00000 -0.00013 -0.00013 2.04355 R8 4.34659 -0.00002 0.00000 0.00163 0.00163 4.34822 R9 2.04371 0.00000 0.00000 -0.00015 -0.00015 2.04356 R10 4.34571 -0.00003 0.00000 0.00257 0.00257 4.34828 R11 2.63222 0.00028 0.00000 -0.00013 -0.00013 2.63209 R12 2.05780 0.00000 0.00000 -0.00003 -0.00003 2.05777 R13 2.61304 0.00003 0.00000 0.00002 0.00002 2.61306 R14 2.86214 0.00004 0.00000 0.00011 0.00011 2.86225 R15 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05778 R16 2.61306 0.00004 0.00000 0.00003 0.00003 2.61309 R17 2.86214 0.00004 0.00000 0.00011 0.00011 2.86225 R18 2.05421 0.00000 0.00000 0.00007 0.00007 2.05428 R19 2.66704 0.00000 0.00000 0.00018 0.00017 2.66721 R20 2.05421 0.00000 0.00000 0.00007 0.00007 2.05428 R21 2.07547 0.00000 0.00000 0.00007 0.00007 2.07554 R22 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R23 2.94387 -0.00009 0.00000 -0.00035 -0.00034 2.94353 R24 2.07627 0.00000 0.00000 0.00003 0.00003 2.07629 R25 2.07555 0.00000 0.00000 -0.00004 -0.00004 2.07551 A1 1.91876 -0.00009 0.00000 -0.00081 -0.00078 1.91798 A2 1.91174 0.00009 0.00000 0.00042 0.00044 1.91217 A3 1.87144 -0.00007 0.00000 0.00126 0.00116 1.87260 A4 1.93097 0.00001 0.00000 -0.00094 -0.00094 1.93003 A5 1.91781 0.00002 0.00000 0.00007 0.00010 1.91791 A6 1.91216 0.00004 0.00000 0.00007 0.00010 1.91226 A7 1.84379 0.00014 0.00000 0.00349 0.00338 1.84716 A8 1.90055 -0.00002 0.00000 0.00107 0.00104 1.90159 A9 2.03423 0.00000 0.00000 -0.00161 -0.00159 2.03263 A10 1.78280 0.00007 0.00000 0.00177 0.00179 1.78459 A11 2.22091 0.00001 0.00000 -0.00004 -0.00004 2.22088 A12 1.86858 -0.00002 0.00000 -0.00016 -0.00016 1.86843 A13 1.54671 -0.00001 0.00000 -0.00052 -0.00052 1.54619 A14 2.22056 0.00001 0.00000 0.00028 0.00029 2.22085 A15 1.86834 0.00000 0.00000 0.00001 0.00001 1.86835 A16 1.90102 -0.00004 0.00000 0.00052 0.00049 1.90151 A17 1.54723 -0.00001 0.00000 -0.00120 -0.00120 1.54603 A18 2.03409 0.00001 0.00000 -0.00144 -0.00142 2.03266 A19 1.78246 0.00006 0.00000 0.00255 0.00257 1.78502 A20 1.73678 -0.00001 0.00000 -0.00065 -0.00065 1.73612 A21 1.69754 0.00002 0.00000 0.00094 0.00095 1.69849 A22 1.64367 0.00000 0.00000 0.00055 0.00055 1.64422 A23 2.07683 0.00000 0.00000 0.00018 0.00017 2.07700 A24 2.02339 0.00002 0.00000 0.00035 0.00035 2.02374 A25 2.10679 -0.00003 0.00000 -0.00089 -0.00089 2.10590 A26 1.73657 -0.00001 0.00000 -0.00012 -0.00012 1.73645 A27 1.69809 0.00001 0.00000 0.00032 0.00032 1.69841 A28 1.64506 0.00000 0.00000 -0.00135 -0.00136 1.64371 A29 2.07672 0.00001 0.00000 0.00016 0.00016 2.07688 A30 2.02363 0.00002 0.00000 0.00001 0.00002 2.02365 A31 2.10594 -0.00003 0.00000 0.00029 0.00029 2.10623 A32 2.09654 0.00000 0.00000 0.00019 0.00019 2.09673 A33 2.06892 0.00001 0.00000 -0.00002 -0.00002 2.06890 A34 2.09027 -0.00001 0.00000 -0.00001 -0.00001 2.09025 A35 2.06886 0.00000 0.00000 0.00012 0.00012 2.06898 A36 2.09671 0.00000 0.00000 -0.00008 -0.00008 2.09663 A37 2.09017 0.00000 0.00000 0.00007 0.00006 2.09023 A38 1.92280 0.00000 0.00000 -0.00013 -0.00013 1.92267 A39 1.88573 0.00001 0.00000 0.00036 0.00036 1.88609 A40 1.96908 0.00002 0.00000 0.00008 0.00007 1.96915 A41 1.83820 0.00002 0.00000 0.00002 0.00002 1.83822 A42 1.93666 -0.00002 0.00000 -0.00001 0.00000 1.93666 A43 1.90596 -0.00003 0.00000 -0.00033 -0.00033 1.90564 A44 1.96902 0.00002 0.00000 0.00019 0.00019 1.96921 A45 1.88637 0.00001 0.00000 -0.00052 -0.00051 1.88586 A46 1.92225 0.00001 0.00000 0.00056 0.00056 1.92281 A47 1.90613 -0.00003 0.00000 -0.00054 -0.00054 1.90559 A48 1.93665 -0.00001 0.00000 0.00000 0.00000 1.93665 A49 1.83801 0.00001 0.00000 0.00028 0.00028 1.83829 A50 1.84402 0.00003 0.00000 0.00336 0.00325 1.84727 D1 1.75808 0.00003 0.00000 0.02519 0.02518 1.78326 D2 -2.39983 0.00004 0.00000 0.02377 0.02379 -2.37605 D3 -0.32621 0.00009 0.00000 0.02482 0.02481 -0.30139 D4 0.32577 -0.00011 0.00000 -0.02425 -0.02425 0.30152 D5 -1.75912 0.00002 0.00000 -0.02406 -0.02405 -1.78317 D6 2.39912 -0.00003 0.00000 -0.02299 -0.02300 2.37612 D7 0.20281 -0.00005 0.00000 -0.01577 -0.01579 0.18702 D8 -2.45709 -0.00002 0.00000 -0.01482 -0.01482 -2.47191 D9 2.17520 -0.00005 0.00000 -0.01472 -0.01474 2.16045 D10 -2.59479 0.00004 0.00000 0.00269 0.00270 -2.59210 D11 1.91416 0.00005 0.00000 0.00415 0.00416 1.91831 D12 -0.00080 0.00000 0.00000 0.00098 0.00098 0.00018 D13 -0.00077 0.00001 0.00000 0.00110 0.00110 0.00033 D14 -1.77500 0.00002 0.00000 0.00256 0.00256 -1.77245 D15 2.59323 -0.00003 0.00000 -0.00060 -0.00062 2.59261 D16 1.77315 -0.00002 0.00000 0.00025 0.00025 1.77340 D17 -0.00109 -0.00001 0.00000 0.00171 0.00171 0.00062 D18 -1.91604 -0.00006 0.00000 -0.00145 -0.00146 -1.91751 D19 1.11564 0.00000 0.00000 -0.00339 -0.00337 1.11227 D20 -0.99825 0.00000 0.00000 -0.00367 -0.00365 -1.00190 D21 -3.12235 0.00003 0.00000 -0.00302 -0.00300 -3.12535 D22 3.11167 0.00000 0.00000 -0.00149 -0.00150 3.11017 D23 0.99778 0.00000 0.00000 -0.00177 -0.00178 0.99600 D24 -1.12632 0.00003 0.00000 -0.00112 -0.00113 -1.12745 D25 -0.92439 0.00000 0.00000 -0.00177 -0.00177 -0.92616 D26 -3.03828 0.00000 0.00000 -0.00204 -0.00204 -3.04032 D27 1.12081 0.00002 0.00000 -0.00140 -0.00139 1.11942 D28 -3.10977 0.00000 0.00000 -0.00138 -0.00137 -3.11114 D29 -0.99589 0.00001 0.00000 -0.00115 -0.00115 -0.99704 D30 1.12770 -0.00001 0.00000 -0.00107 -0.00107 1.12663 D31 0.92653 0.00000 0.00000 -0.00124 -0.00123 0.92529 D32 3.04041 0.00001 0.00000 -0.00101 -0.00101 3.03940 D33 -1.11919 -0.00002 0.00000 -0.00092 -0.00093 -1.12012 D34 -1.11345 -0.00002 0.00000 0.00031 0.00029 -1.11316 D35 1.00043 -0.00001 0.00000 0.00053 0.00052 1.00094 D36 3.12402 -0.00003 0.00000 0.00062 0.00060 3.12462 D37 -0.20157 0.00006 0.00000 0.01422 0.01424 -0.18733 D38 2.45820 0.00003 0.00000 0.01325 0.01325 2.47145 D39 -2.17370 0.00005 0.00000 0.01283 0.01284 -2.16086 D40 1.73902 0.00000 0.00000 0.00058 0.00059 1.73961 D41 -1.15242 0.00000 0.00000 -0.00014 -0.00014 -1.15255 D42 -0.09587 0.00000 0.00000 0.00073 0.00073 -0.09514 D43 -2.98731 0.00000 0.00000 0.00001 0.00001 -2.98730 D44 -2.81160 0.00001 0.00000 0.00162 0.00162 -2.80998 D45 0.58015 0.00001 0.00000 0.00090 0.00090 0.58105 D46 1.21514 0.00001 0.00000 -0.00278 -0.00278 1.21236 D47 -2.95866 -0.00001 0.00000 -0.00369 -0.00369 -2.96235 D48 -0.95931 0.00001 0.00000 -0.00335 -0.00334 -0.96265 D49 3.00745 0.00001 0.00000 -0.00317 -0.00317 3.00428 D50 -1.16636 -0.00002 0.00000 -0.00408 -0.00408 -1.17044 D51 0.83300 0.00001 0.00000 -0.00374 -0.00374 0.82926 D52 -0.54762 -0.00001 0.00000 -0.00406 -0.00406 -0.55168 D53 1.56176 -0.00003 0.00000 -0.00497 -0.00497 1.55679 D54 -2.72207 -0.00001 0.00000 -0.00463 -0.00463 -2.72669 D55 1.15299 0.00000 0.00000 -0.00082 -0.00083 1.15217 D56 -1.73848 -0.00001 0.00000 -0.00130 -0.00130 -1.73978 D57 2.98794 0.00000 0.00000 -0.00072 -0.00072 2.98722 D58 0.09647 -0.00001 0.00000 -0.00120 -0.00120 0.09527 D59 -0.58137 0.00000 0.00000 0.00051 0.00051 -0.58085 D60 2.81034 -0.00001 0.00000 0.00004 0.00004 2.81038 D61 0.96374 -0.00001 0.00000 -0.00331 -0.00331 0.96043 D62 2.96325 0.00001 0.00000 -0.00315 -0.00315 2.96010 D63 -1.21118 0.00000 0.00000 -0.00326 -0.00326 -1.21444 D64 -0.82909 0.00000 0.00000 -0.00248 -0.00248 -0.83157 D65 1.17042 0.00002 0.00000 -0.00232 -0.00232 1.16809 D66 -3.00401 0.00000 0.00000 -0.00243 -0.00243 -3.00645 D67 2.72784 0.00000 0.00000 -0.00371 -0.00372 2.72413 D68 -1.55584 0.00002 0.00000 -0.00355 -0.00355 -1.55939 D69 0.55292 0.00000 0.00000 -0.00367 -0.00367 0.54925 D70 -0.00037 -0.00001 0.00000 0.00081 0.00081 0.00044 D71 2.89206 0.00000 0.00000 0.00126 0.00126 2.89332 D72 -2.89273 -0.00001 0.00000 0.00006 0.00006 -2.89267 D73 -0.00030 0.00000 0.00000 0.00051 0.00051 0.00021 D74 -0.00342 0.00000 0.00000 0.00505 0.00505 0.00163 D75 -2.10150 0.00000 0.00000 0.00595 0.00595 -2.09555 D76 2.16313 0.00001 0.00000 0.00593 0.00593 2.16906 D77 -2.17074 0.00000 0.00000 0.00517 0.00517 -2.16558 D78 2.01437 0.00000 0.00000 0.00607 0.00607 2.02043 D79 -0.00419 0.00001 0.00000 0.00605 0.00605 0.00186 D80 2.09376 0.00000 0.00000 0.00533 0.00533 2.09909 D81 -0.00432 0.00001 0.00000 0.00624 0.00624 0.00191 D82 -2.02288 0.00002 0.00000 0.00622 0.00622 -2.01666 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.041860 0.001800 NO RMS Displacement 0.006631 0.001200 NO Predicted change in Energy=-6.230826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578671 -0.000167 0.173811 2 8 0 1.780557 1.143868 -0.094915 3 6 0 0.716610 0.691131 -0.871548 4 6 0 0.716555 -0.692271 -0.870862 5 1 0 3.467567 -0.000700 -0.481817 6 1 0 2.876961 0.000452 1.225915 7 1 0 0.388612 1.345270 -1.667758 8 1 0 0.388758 -1.347148 -1.666554 9 6 0 -1.107343 1.366587 0.357866 10 1 0 -0.969458 2.445456 0.305096 11 6 0 -1.108281 -1.366208 0.358133 12 1 0 -0.971385 -2.445234 0.305890 13 6 0 -0.784760 0.705939 1.528995 14 1 0 -0.317574 1.245435 2.349006 15 6 0 -0.785514 -0.705487 1.529188 16 1 0 -0.319071 -1.245239 2.349454 17 6 0 -2.115447 -0.778409 -0.608422 18 1 0 -1.943218 -1.170788 -1.619709 19 1 0 -3.112917 -1.139836 -0.322744 20 6 0 -2.115794 0.779240 -0.607624 21 1 0 -3.112897 1.139883 -0.319661 22 1 0 -1.945619 1.172715 -1.618815 23 8 0 1.780323 -1.144212 -0.093584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420569 0.000000 3 C 2.244536 1.392880 0.000000 4 C 2.244510 2.259558 1.383403 0.000000 5 H 1.104529 2.075026 2.863265 2.863162 0.000000 6 H 1.093572 2.062545 3.089256 3.089287 1.806976 7 H 3.161951 2.109955 1.081402 2.212276 3.563434 8 H 3.161807 3.257655 2.212262 1.081406 3.563088 9 C 3.935555 2.931652 2.300979 3.012520 4.848128 10 H 4.311325 3.068667 2.702771 3.751113 5.127387 11 C 3.936198 3.853715 3.012471 2.301009 4.848558 12 H 4.312621 4.540428 3.751330 2.703103 5.128404 13 C 3.694290 3.067526 2.831419 3.157254 4.756573 14 H 3.830305 3.222611 3.427646 3.897650 4.888119 15 C 3.694897 3.555636 3.157602 2.831365 4.757054 16 H 3.831520 4.011386 3.898336 3.427642 4.889131 17 C 4.822064 4.374665 3.201458 2.845441 5.638343 18 H 5.003454 4.642104 3.331842 2.804308 5.651593 19 H 5.825770 5.404933 4.280059 3.894304 6.680248 20 C 4.822460 3.946819 2.846038 3.202630 5.638977 21 H 5.825562 4.898614 3.895007 4.280808 6.680549 22 H 5.005833 4.025853 2.806741 3.335383 5.654401 23 O 1.420458 2.288081 2.259469 1.392844 2.074883 6 7 8 9 10 6 H 0.000000 7 H 4.046450 0.000000 8 H 4.046425 2.692419 0.000000 9 C 4.300525 2.518231 3.701479 0.000000 10 H 4.649826 2.635700 4.485086 1.088924 0.000000 11 C 4.301506 3.700950 2.518103 2.732795 3.814559 12 H 4.651623 4.484730 2.635586 3.814600 4.890691 13 C 3.741359 3.464791 3.975404 1.382773 2.134938 14 H 3.607821 4.079591 4.831678 2.145473 2.458164 15 C 3.742198 3.975505 3.464593 2.401887 3.385362 16 H 3.609531 4.832137 4.079182 3.377786 4.268915 17 C 5.375459 3.450003 2.777436 2.559491 3.541343 18 H 5.718697 3.430785 2.339104 3.323817 4.210736 19 H 6.291044 4.499503 3.756399 3.281420 4.224088 20 C 5.375498 2.777827 3.451903 1.514636 2.218879 21 H 6.290111 3.757674 4.501225 2.129010 2.586344 22 H 5.720487 2.341112 3.435302 2.155820 2.504835 23 O 2.062510 3.257669 2.109946 3.853121 4.539378 11 12 13 14 15 11 C 0.000000 12 H 1.088930 0.000000 13 C 2.401952 3.385367 0.000000 14 H 3.377790 4.268821 1.087077 0.000000 15 C 1.382787 2.134884 1.411426 2.167294 0.000000 16 H 2.145424 2.457978 2.167283 2.490675 1.087078 17 C 1.514636 2.218818 2.922767 4.009323 2.518614 18 H 2.155729 2.505315 3.844277 4.922555 3.387084 19 H 2.129179 2.585615 3.500877 4.543315 3.005847 20 C 2.559436 3.541385 2.518366 3.491789 2.922332 21 H 3.279997 4.222612 3.004340 3.866103 3.498620 22 H 3.324994 4.212265 3.387356 4.289455 3.844920 23 O 2.932126 3.069876 3.554641 4.009717 3.067473 16 17 18 19 20 16 H 0.000000 17 C 3.491980 0.000000 18 H 4.289248 1.098328 0.000000 19 H 3.867470 1.098721 1.746789 0.000000 20 C 4.008870 1.557649 2.203793 2.181344 0.000000 21 H 4.540753 2.181314 2.897839 2.279721 1.098727 22 H 4.923345 2.203774 2.343504 2.896598 1.098313 23 O 3.222747 3.946631 4.024242 4.898605 4.375344 21 22 23 21 H 0.000000 22 H 1.746831 0.000000 23 O 5.404794 4.645119 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 -2.587421 -0.000131 0.207506 2 8 0 -1.797104 -1.144136 -0.083474 3 6 0 -0.755696 -0.691468 -0.890118 4 6 0 -0.755807 0.691935 -0.889793 5 1 0 -3.494572 0.000117 -0.422621 6 1 0 -2.855720 -0.000511 1.267654 7 1 0 -0.450347 -1.345775 -1.695149 8 1 0 -0.450820 1.346643 -1.694640 9 6 0 1.102517 -1.366369 0.287192 10 1 0 0.963333 -2.445269 0.238638 11 6 0 1.103095 1.366426 0.286723 12 1 0 0.964626 2.445422 0.238107 13 6 0 0.813224 -0.705453 1.466836 14 1 0 0.369580 -1.244793 2.299920 15 6 0 0.813794 0.705973 1.466641 16 1 0 0.370755 1.245882 2.299679 17 6 0 2.082493 0.778500 -0.707884 18 1 0 1.881569 1.170591 -1.713975 19 1 0 3.087623 1.140129 -0.450734 20 6 0 2.083071 -0.779148 -0.706692 21 1 0 3.087996 -1.139589 -0.447060 22 1 0 1.884309 -1.172911 -1.712542 23 8 0 -1.797140 1.143945 -0.082744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534504 0.9990960 0.9274631 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 649.1516480469 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 0.000465 -0.000007 0.000094 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586507 A.U. after 11 cycles NFock= 11 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 0.000006877 0.000036662 -0.000001612 2 8 0.000011559 -0.000023086 -0.000004148 3 6 -0.000005632 0.000013875 0.000009872 4 6 0.000001464 0.000002445 -0.000003924 5 1 0.000000703 0.000010084 0.000002328 6 1 -0.000003592 -0.000002984 0.000001292 7 1 0.000004019 -0.000000295 -0.000002300 8 1 -0.000001521 -0.000002440 0.000003728 9 6 0.000007426 -0.000008402 -0.000008189 10 1 -0.000003519 0.000000502 0.000002638 11 6 -0.000000358 0.000003821 0.000003493 12 1 0.000002923 0.000000860 -0.000005626 13 6 -0.000005808 0.000001229 0.000001899 14 1 -0.000001149 -0.000000044 -0.000000193 15 6 -0.000001915 -0.000002798 -0.000001615 16 1 -0.000001915 -0.000000552 0.000000046 17 6 0.000003809 -0.000003731 0.000000001 18 1 -0.000002709 -0.000003206 -0.000000479 19 1 0.000000861 -0.000000055 0.000001089 20 6 -0.000001200 0.000007329 0.000001579 21 1 -0.000000083 0.000003047 -0.000005256 22 1 0.000004548 -0.000000186 -0.000000451 23 8 -0.000014789 -0.000032071 0.000005827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036662 RMS 0.000007968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029041 RMS 0.000003721 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03787 0.00068 0.00230 0.00357 0.00520 Eigenvalues --- 0.01343 0.01434 0.01492 0.01605 0.02331 Eigenvalues --- 0.02435 0.02521 0.02734 0.03209 0.03500 Eigenvalues --- 0.03622 0.04079 0.04361 0.04686 0.05038 Eigenvalues --- 0.05199 0.05461 0.06072 0.07203 0.07452 Eigenvalues --- 0.07508 0.07961 0.08524 0.09038 0.09566 Eigenvalues --- 0.10238 0.10424 0.10662 0.11366 0.11811 Eigenvalues --- 0.11870 0.12724 0.14575 0.18664 0.18892 Eigenvalues --- 0.24296 0.25486 0.25836 0.25893 0.28667 Eigenvalues --- 0.29419 0.29888 0.30415 0.31511 0.31904 Eigenvalues --- 0.31931 0.32790 0.34011 0.35271 0.35274 Eigenvalues --- 0.35973 0.36064 0.38066 0.38795 0.39379 Eigenvalues --- 0.41541 0.41581 0.43833 Eigenvectors required to have negative eigenvalues: R8 R10 D10 D15 D38 1 0.56697 0.55828 -0.17847 0.17497 0.15567 D8 R6 D16 D59 D45 1 -0.15380 -0.12000 -0.11587 0.11457 -0.11443 RFO step: Lambda0=4.559891145D-10 Lambda=-5.67898109D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059675 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68449 -0.00002 0.00000 -0.00009 -0.00009 2.68439 R2 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R4 2.68428 0.00003 0.00000 0.00014 0.00014 2.68441 R5 2.63216 -0.00001 0.00000 -0.00005 -0.00005 2.63211 R6 2.61425 0.00001 0.00000 -0.00001 -0.00001 2.61425 R7 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R8 4.34822 0.00000 0.00000 0.00009 0.00009 4.34831 R9 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R10 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R11 2.63209 0.00001 0.00000 0.00004 0.00004 2.63213 R12 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86223 R15 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R16 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R17 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86223 R18 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R19 2.66721 0.00000 0.00000 0.00002 0.00002 2.66722 R20 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R21 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R22 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R23 2.94353 0.00001 0.00000 0.00004 0.00004 2.94356 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.07551 0.00000 0.00000 0.00002 0.00002 2.07552 A1 1.91798 -0.00001 0.00000 -0.00004 -0.00004 1.91794 A2 1.91217 0.00000 0.00000 0.00003 0.00003 1.91221 A3 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A4 1.93003 0.00000 0.00000 0.00002 0.00002 1.93005 A5 1.91791 0.00001 0.00000 0.00005 0.00005 1.91796 A6 1.91226 0.00000 0.00000 -0.00007 -0.00007 1.91219 A7 1.84716 0.00001 0.00000 0.00005 0.00005 1.84721 A8 1.90159 0.00000 0.00000 -0.00002 -0.00002 1.90156 A9 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A10 1.78459 0.00000 0.00000 0.00024 0.00024 1.78482 A11 2.22088 0.00000 0.00000 0.00000 0.00000 2.22087 A12 1.86843 0.00000 0.00000 -0.00004 -0.00004 1.86838 A13 1.54619 0.00000 0.00000 -0.00013 -0.00013 1.54606 A14 2.22085 0.00000 0.00000 0.00005 0.00005 2.22089 A15 1.86835 0.00000 0.00000 0.00003 0.00003 1.86838 A16 1.90151 0.00000 0.00000 0.00004 0.00004 1.90155 A17 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A18 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A19 1.78502 0.00000 0.00000 -0.00019 -0.00019 1.78483 A20 1.73612 0.00000 0.00000 0.00014 0.00014 1.73626 A21 1.69849 0.00000 0.00000 0.00001 0.00001 1.69850 A22 1.64422 0.00000 0.00000 -0.00027 -0.00027 1.64395 A23 2.07700 0.00000 0.00000 -0.00006 -0.00006 2.07695 A24 2.02374 0.00000 0.00000 -0.00006 -0.00006 2.02368 A25 2.10590 0.00000 0.00000 0.00017 0.00017 2.10607 A26 1.73645 0.00000 0.00000 -0.00019 -0.00019 1.73626 A27 1.69841 0.00000 0.00000 0.00008 0.00008 1.69849 A28 1.64371 0.00000 0.00000 0.00021 0.00021 1.64392 A29 2.07688 0.00000 0.00000 0.00007 0.00007 2.07695 A30 2.02365 0.00000 0.00000 0.00003 0.00003 2.02368 A31 2.10623 0.00000 0.00000 -0.00014 -0.00014 2.10608 A32 2.09673 0.00000 0.00000 -0.00005 -0.00005 2.09668 A33 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 A34 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A35 2.06898 0.00000 0.00000 -0.00004 -0.00004 2.06893 A36 2.09663 0.00000 0.00000 0.00005 0.00005 2.09668 A37 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A38 1.92267 0.00000 0.00000 0.00006 0.00006 1.92273 A39 1.88609 0.00000 0.00000 -0.00011 -0.00011 1.88598 A40 1.96915 0.00000 0.00000 0.00002 0.00002 1.96917 A41 1.83822 0.00000 0.00000 0.00002 0.00002 1.83824 A42 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A43 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90563 A44 1.96921 0.00000 0.00000 -0.00004 -0.00004 1.96917 A45 1.88586 0.00000 0.00000 0.00011 0.00011 1.88597 A46 1.92281 0.00000 0.00000 -0.00007 -0.00007 1.92274 A47 1.90559 0.00000 0.00000 0.00004 0.00004 1.90563 A48 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A49 1.83829 0.00000 0.00000 -0.00005 -0.00005 1.83825 A50 1.84727 -0.00001 0.00000 -0.00007 -0.00007 1.84720 D1 1.78326 0.00001 0.00000 -0.00001 -0.00001 1.78325 D2 -2.37605 0.00000 0.00000 0.00001 0.00001 -2.37603 D3 -0.30139 0.00000 0.00000 -0.00005 -0.00005 -0.30144 D4 0.30152 0.00000 0.00000 -0.00006 -0.00006 0.30146 D5 -1.78317 0.00000 0.00000 -0.00004 -0.00004 -1.78322 D6 2.37612 0.00000 0.00000 -0.00006 -0.00006 2.37606 D7 0.18702 0.00000 0.00000 0.00013 0.00013 0.18715 D8 -2.47191 0.00000 0.00000 0.00016 0.00016 -2.47175 D9 2.16045 0.00000 0.00000 0.00018 0.00018 2.16063 D10 -2.59210 0.00000 0.00000 -0.00027 -0.00027 -2.59237 D11 1.91831 0.00000 0.00000 -0.00034 -0.00034 1.91797 D12 0.00018 0.00000 0.00000 -0.00015 -0.00015 0.00003 D13 0.00033 0.00000 0.00000 -0.00031 -0.00031 0.00002 D14 -1.77245 0.00000 0.00000 -0.00038 -0.00038 -1.77282 D15 2.59261 0.00000 0.00000 -0.00019 -0.00019 2.59242 D16 1.77340 0.00000 0.00000 -0.00051 -0.00051 1.77288 D17 0.00062 0.00000 0.00000 -0.00058 -0.00058 0.00004 D18 -1.91751 0.00000 0.00000 -0.00039 -0.00039 -1.91790 D19 1.11227 0.00000 0.00000 0.00039 0.00039 1.11266 D20 -1.00190 0.00000 0.00000 0.00041 0.00041 -1.00148 D21 -3.12535 0.00000 0.00000 0.00029 0.00029 -3.12505 D22 3.11017 0.00000 0.00000 0.00045 0.00045 3.11062 D23 0.99600 0.00000 0.00000 0.00047 0.00047 0.99648 D24 -1.12745 0.00000 0.00000 0.00035 0.00035 -1.12709 D25 -0.92616 0.00000 0.00000 0.00039 0.00039 -0.92577 D26 -3.04032 0.00000 0.00000 0.00041 0.00041 -3.03991 D27 1.11942 0.00000 0.00000 0.00029 0.00029 1.11971 D28 -3.11114 0.00000 0.00000 0.00045 0.00045 -3.11069 D29 -0.99704 0.00000 0.00000 0.00049 0.00049 -0.99654 D30 1.12663 0.00000 0.00000 0.00040 0.00040 1.12704 D31 0.92529 0.00000 0.00000 0.00039 0.00039 0.92568 D32 3.03940 0.00000 0.00000 0.00043 0.00043 3.03983 D33 -1.12012 0.00000 0.00000 0.00034 0.00034 -1.11977 D34 -1.11316 0.00000 0.00000 0.00042 0.00042 -1.11274 D35 1.00094 0.00000 0.00000 0.00047 0.00047 1.00141 D36 3.12462 0.00000 0.00000 0.00038 0.00038 3.12499 D37 -0.18733 0.00000 0.00000 0.00013 0.00013 -0.18720 D38 2.47145 0.00000 0.00000 0.00026 0.00026 2.47172 D39 -2.16086 0.00000 0.00000 0.00017 0.00017 -2.16068 D40 1.73961 0.00000 0.00000 0.00009 0.00009 1.73969 D41 -1.15255 0.00000 0.00000 0.00021 0.00021 -1.15235 D42 -0.09514 0.00000 0.00000 -0.00007 -0.00007 -0.09521 D43 -2.98730 0.00000 0.00000 0.00005 0.00005 -2.98725 D44 -2.80998 0.00000 0.00000 -0.00019 -0.00019 -2.81017 D45 0.58105 0.00000 0.00000 -0.00007 -0.00007 0.58097 D46 1.21236 0.00000 0.00000 0.00101 0.00101 1.21337 D47 -2.96235 0.00000 0.00000 0.00111 0.00111 -2.96124 D48 -0.96265 0.00000 0.00000 0.00108 0.00108 -0.96158 D49 3.00428 0.00000 0.00000 0.00102 0.00102 3.00530 D50 -1.17044 0.00000 0.00000 0.00112 0.00112 -1.16932 D51 0.82926 0.00000 0.00000 0.00108 0.00108 0.83035 D52 -0.55168 0.00000 0.00000 0.00114 0.00114 -0.55054 D53 1.55679 0.00000 0.00000 0.00124 0.00124 1.55803 D54 -2.72669 0.00000 0.00000 0.00120 0.00120 -2.72549 D55 1.15217 0.00000 0.00000 0.00017 0.00017 1.15234 D56 -1.73978 0.00000 0.00000 0.00008 0.00008 -1.73970 D57 2.98722 0.00000 0.00000 0.00001 0.00001 2.98723 D58 0.09527 0.00000 0.00000 -0.00008 -0.00008 0.09519 D59 -0.58085 0.00000 0.00000 -0.00010 -0.00010 -0.58095 D60 2.81038 0.00000 0.00000 -0.00019 -0.00019 2.81019 D61 0.96043 0.00000 0.00000 0.00104 0.00104 0.96147 D62 2.96010 0.00000 0.00000 0.00103 0.00103 2.96113 D63 -1.21444 0.00000 0.00000 0.00096 0.00096 -1.21348 D64 -0.83157 0.00000 0.00000 0.00114 0.00114 -0.83043 D65 1.16809 0.00000 0.00000 0.00113 0.00113 1.16923 D66 -3.00645 0.00000 0.00000 0.00106 0.00106 -3.00538 D67 2.72413 0.00000 0.00000 0.00124 0.00124 2.72536 D68 -1.55939 0.00000 0.00000 0.00123 0.00123 -1.55816 D69 0.54925 0.00000 0.00000 0.00116 0.00116 0.55041 D70 0.00044 0.00000 0.00000 -0.00042 -0.00042 0.00002 D71 2.89332 0.00000 0.00000 -0.00032 -0.00032 2.89300 D72 -2.89267 0.00000 0.00000 -0.00030 -0.00030 -2.89297 D73 0.00021 0.00000 0.00000 -0.00020 -0.00020 0.00001 D74 0.00163 0.00000 0.00000 -0.00154 -0.00154 0.00008 D75 -2.09555 0.00000 0.00000 -0.00169 -0.00169 -2.09723 D76 2.16906 0.00000 0.00000 -0.00166 -0.00166 2.16740 D77 -2.16558 0.00000 0.00000 -0.00165 -0.00165 -2.16723 D78 2.02043 0.00000 0.00000 -0.00179 -0.00179 2.01864 D79 0.00186 0.00000 0.00000 -0.00177 -0.00177 0.00009 D80 2.09909 0.00000 0.00000 -0.00168 -0.00168 2.09741 D81 0.00191 0.00000 0.00000 -0.00182 -0.00182 0.00010 D82 -2.01666 0.00000 0.00000 -0.00179 -0.00179 -2.01846 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003004 0.001800 NO RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-2.816690D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578717 -0.000376 0.173750 2 8 0 1.780645 1.143756 -0.094426 3 6 0 0.716693 0.691478 -0.871276 4 6 0 0.716494 -0.691921 -0.871137 5 1 0 3.467602 -0.000574 -0.481892 6 1 0 2.877002 -0.000304 1.225852 7 1 0 0.388824 1.345963 -1.667256 8 1 0 0.388457 -1.346487 -1.666983 9 6 0 -1.107604 1.366556 0.357927 10 1 0 -0.970024 2.445475 0.305328 11 6 0 -1.108046 -1.366223 0.358135 12 1 0 -0.970815 -2.445194 0.305694 13 6 0 -0.785080 0.705920 1.529078 14 1 0 -0.318192 1.245531 2.349184 15 6 0 -0.785318 -0.705514 1.529188 16 1 0 -0.318621 -1.245156 2.349382 17 6 0 -2.115702 -0.778576 -0.607991 18 1 0 -1.944466 -1.171588 -1.619193 19 1 0 -3.113055 -1.139487 -0.321243 20 6 0 -2.115497 0.779091 -0.608062 21 1 0 -3.112728 1.140290 -0.321251 22 1 0 -1.944247 1.171961 -1.619315 23 8 0 1.780297 -1.144343 -0.094153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420519 0.000000 3 C 2.244521 1.392855 0.000000 4 C 2.244527 2.259516 1.383399 0.000000 5 H 1.104528 2.074957 2.863224 2.863227 0.000000 6 H 1.093569 2.062524 3.089246 3.089255 1.806986 7 H 3.161893 2.109941 1.081404 2.212272 3.563303 8 H 3.161890 3.257673 2.212281 1.081404 3.563292 9 C 3.935910 2.931936 2.301028 3.012517 4.848386 10 H 4.311967 3.069276 2.702946 3.751222 5.127903 11 C 3.935958 3.853485 3.012517 2.301030 4.848422 12 H 4.312044 4.539955 3.751220 2.702944 5.127962 13 C 3.694712 3.067639 2.831471 3.157486 4.756935 14 H 3.831042 3.222841 3.427729 3.898047 4.888763 15 C 3.694748 3.555290 3.157507 2.831463 4.756964 16 H 3.831113 4.010738 3.898085 3.427722 4.888822 17 C 4.822270 4.375001 3.202006 2.845714 5.638658 18 H 5.004554 4.643510 3.333491 2.805418 5.652893 19 H 5.825707 5.404900 4.280413 3.894630 6.680417 20 C 4.822287 3.946736 2.845744 3.202071 5.638687 21 H 5.825692 4.898628 3.894666 4.280457 6.680428 22 H 5.004664 4.025035 2.805535 3.333672 5.653024 23 O 1.420531 2.288100 2.259516 1.392863 2.074981 6 7 8 9 10 6 H 0.000000 7 H 4.046424 0.000000 8 H 4.046426 2.692450 0.000000 9 C 4.301010 2.518152 3.701224 0.000000 10 H 4.650678 2.635618 4.484914 1.088927 0.000000 11 C 4.301079 3.701187 2.518138 2.732778 3.814561 12 H 4.650793 4.484866 2.635571 3.814561 4.890669 13 C 3.741863 3.464716 3.975471 1.382771 2.134905 14 H 3.608774 4.079430 4.831926 2.145442 2.458067 15 C 3.741914 3.975478 3.464694 2.401915 3.385363 16 H 3.608876 4.831952 4.079389 3.377784 4.268868 17 C 5.375480 3.450849 2.777553 2.559463 3.541361 18 H 5.719505 3.432872 2.339958 3.324382 4.211468 19 H 6.290630 4.500263 3.756921 3.280755 4.223402 20 C 5.375477 2.777564 3.450969 1.514628 2.218835 21 H 6.290576 3.756979 4.500373 2.129084 2.585979 22 H 5.719583 2.340041 3.433127 2.155766 2.505035 23 O 2.062524 3.257680 2.109946 3.853436 4.539895 11 12 13 14 15 11 C 0.000000 12 H 1.088927 0.000000 13 C 2.401914 3.385364 0.000000 14 H 3.377781 4.268867 1.087078 0.000000 15 C 1.382770 2.134908 1.411435 2.167298 0.000000 16 H 2.145440 2.458071 2.167298 2.490687 1.087077 17 C 1.514628 2.218829 2.922559 4.009107 2.518490 18 H 2.155761 2.505047 3.844584 4.922931 3.387204 19 H 2.129090 2.585946 3.499812 4.542109 3.005127 20 C 2.559466 3.541365 2.518478 3.491873 2.922545 21 H 3.280689 4.223334 3.005052 3.866746 3.499708 22 H 3.324443 4.211537 3.387218 4.289342 3.844620 23 O 2.931949 3.069318 3.555210 4.010618 3.067603 16 17 18 19 20 16 H 0.000000 17 C 3.491884 0.000000 18 H 4.289332 1.098321 0.000000 19 H 3.866816 1.098724 1.746799 0.000000 20 C 4.009091 1.557667 2.203812 2.181359 0.000000 21 H 4.541989 2.181360 2.897287 2.279777 1.098724 22 H 4.922974 2.203808 2.343549 2.897222 1.098321 23 O 3.222808 3.946723 4.024966 4.898622 4.375033 21 22 23 21 H 0.000000 22 H 1.746804 0.000000 23 O 5.404889 4.643664 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 -2.587459 -0.000008 0.207530 2 8 0 -1.797162 -1.144052 -0.083106 3 6 0 -0.755786 -0.691700 -0.889927 4 6 0 -0.755789 0.691700 -0.889933 5 1 0 -3.494619 -0.000008 -0.422583 6 1 0 -2.855720 -0.000014 1.267686 7 1 0 -0.450576 -1.346220 -1.694840 8 1 0 -0.450602 1.346230 -1.694847 9 6 0 1.102811 -1.366383 0.286996 10 1 0 0.963951 -2.445328 0.238437 11 6 0 1.102853 1.366395 0.286917 12 1 0 0.964026 2.445341 0.238289 13 6 0 0.813606 -0.705672 1.466774 14 1 0 0.370297 -1.245266 2.299873 15 6 0 0.813637 0.705762 1.466735 16 1 0 0.370361 1.245421 2.299809 17 6 0 2.082729 0.778795 -0.707400 18 1 0 1.882763 1.171676 -1.713366 19 1 0 3.087776 1.139880 -0.449152 20 6 0 2.082754 -0.778873 -0.707309 21 1 0 3.087787 -1.139897 -0.448921 22 1 0 1.882889 -1.171874 -1.713247 23 8 0 -1.797146 1.144048 -0.083073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534217 0.9990734 0.9274472 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 649.1480599175 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 -0.000047 -0.000014 -0.000011 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002323 -0.000004013 0.000001094 2 8 0.000000987 0.000001610 0.000003425 3 6 -0.000002006 -0.000000190 -0.000002177 4 6 0.000001894 -0.000002687 0.000003338 5 1 0.000000012 -0.000001578 0.000002374 6 1 -0.000000536 0.000000381 0.000001663 7 1 0.000001447 0.000000553 0.000000740 8 1 0.000000757 0.000000365 0.000000574 9 6 -0.000000208 0.000002166 -0.000000326 10 1 -0.000000002 0.000000037 -0.000000776 11 6 0.000000111 -0.000001962 -0.000002007 12 1 -0.000000146 -0.000000027 0.000000114 13 6 -0.000000262 -0.000001107 0.000000450 14 1 -0.000001366 -0.000000117 -0.000000035 15 6 -0.000001091 0.000001040 0.000000614 16 1 -0.000001242 0.000000003 -0.000000017 17 6 -0.000000965 0.000002507 -0.000001606 18 1 0.000000986 0.000000758 -0.000001348 19 1 -0.000000242 0.000001089 -0.000000973 20 6 0.000000552 -0.000003093 -0.000001908 21 1 -0.000000171 -0.000001014 -0.000001331 22 1 0.000000935 -0.000000618 -0.000001214 23 8 0.000002879 0.000005899 -0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005899 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004729 RMS 0.000000695 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 13 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03776 0.00062 0.00229 0.00338 0.00530 Eigenvalues --- 0.01343 0.01424 0.01489 0.01603 0.02328 Eigenvalues --- 0.02426 0.02516 0.02713 0.03212 0.03477 Eigenvalues --- 0.03619 0.04078 0.04360 0.04685 0.05028 Eigenvalues --- 0.05199 0.05462 0.06038 0.07201 0.07452 Eigenvalues --- 0.07508 0.07959 0.08524 0.09039 0.09563 Eigenvalues --- 0.10269 0.10405 0.10661 0.11416 0.11811 Eigenvalues --- 0.11871 0.12724 0.14575 0.18668 0.18894 Eigenvalues --- 0.24401 0.25485 0.25842 0.25894 0.28667 Eigenvalues --- 0.29446 0.29888 0.30415 0.31511 0.31905 Eigenvalues --- 0.31931 0.32791 0.34013 0.35271 0.35274 Eigenvalues --- 0.35973 0.36064 0.38087 0.38795 0.39394 Eigenvalues --- 0.41540 0.41584 0.43833 Eigenvectors required to have negative eigenvalues: R8 R10 D10 D15 D38 1 -0.56464 -0.56019 0.17888 -0.17492 -0.15625 D8 R6 D16 D59 D45 1 0.15394 0.11967 0.11608 -0.11508 0.11408 RFO step: Lambda0=4.489700278D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68439 0.00000 0.00000 0.00000 0.00000 2.68440 R2 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R4 2.68441 0.00000 0.00000 -0.00002 -0.00002 2.68439 R5 2.63211 0.00000 0.00000 0.00001 0.00001 2.63213 R6 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R7 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R8 4.34831 0.00000 0.00000 0.00001 0.00001 4.34832 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 4.34832 0.00000 0.00000 0.00001 0.00001 4.34833 R11 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R17 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R18 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R19 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R20 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R21 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 A1 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A2 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A3 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A4 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93005 A5 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A6 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A7 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A8 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90155 A9 2.03264 0.00000 0.00000 -0.00001 -0.00001 2.03264 A10 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A11 2.22087 0.00000 0.00000 0.00001 0.00001 2.22089 A12 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A13 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A14 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22089 A15 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A16 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A17 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A18 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A19 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A20 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A21 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A22 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64393 A23 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A24 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A25 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A26 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A27 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A28 1.64392 0.00000 0.00000 0.00002 0.00002 1.64394 A29 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A30 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A31 2.10608 0.00000 0.00000 -0.00002 -0.00002 2.10607 A32 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A33 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A34 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A35 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A36 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A37 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A38 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A39 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A40 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A41 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A42 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A43 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A44 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A45 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A46 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A47 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A48 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A49 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A50 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 D1 1.78325 0.00000 0.00000 0.00000 0.00000 1.78325 D2 -2.37603 0.00000 0.00000 -0.00001 -0.00001 -2.37604 D3 -0.30144 0.00000 0.00000 0.00000 0.00000 -0.30144 D4 0.30146 0.00000 0.00000 -0.00003 -0.00003 0.30144 D5 -1.78322 0.00000 0.00000 -0.00003 -0.00003 -1.78325 D6 2.37606 0.00000 0.00000 -0.00003 -0.00003 2.37603 D7 0.18715 0.00000 0.00000 0.00002 0.00002 0.18717 D8 -2.47175 0.00000 0.00000 0.00001 0.00001 -2.47173 D9 2.16063 0.00000 0.00000 0.00002 0.00002 2.16066 D10 -2.59237 0.00000 0.00000 -0.00003 -0.00003 -2.59240 D11 1.91797 0.00000 0.00000 -0.00004 -0.00004 1.91793 D12 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D13 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D14 -1.77282 0.00000 0.00000 -0.00004 -0.00004 -1.77286 D15 2.59242 0.00000 0.00000 -0.00004 -0.00004 2.59238 D16 1.77288 0.00000 0.00000 -0.00004 -0.00004 1.77284 D17 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D18 -1.91790 0.00000 0.00000 -0.00005 -0.00005 -1.91795 D19 1.11266 0.00000 0.00000 0.00005 0.00005 1.11271 D20 -1.00148 0.00000 0.00000 0.00005 0.00005 -1.00144 D21 -3.12505 0.00000 0.00000 0.00004 0.00004 -3.12501 D22 3.11062 0.00000 0.00000 0.00005 0.00005 3.11067 D23 0.99648 0.00000 0.00000 0.00004 0.00004 0.99652 D24 -1.12709 0.00000 0.00000 0.00004 0.00004 -1.12705 D25 -0.92577 0.00000 0.00000 0.00006 0.00006 -0.92571 D26 -3.03991 0.00000 0.00000 0.00005 0.00005 -3.03986 D27 1.11971 0.00000 0.00000 0.00005 0.00005 1.11976 D28 -3.11069 0.00000 0.00000 0.00004 0.00004 -3.11065 D29 -0.99654 0.00000 0.00000 0.00004 0.00004 -0.99650 D30 1.12704 0.00000 0.00000 0.00003 0.00003 1.12707 D31 0.92568 0.00000 0.00000 0.00005 0.00005 0.92573 D32 3.03983 0.00000 0.00000 0.00005 0.00005 3.03988 D33 -1.11977 0.00000 0.00000 0.00003 0.00003 -1.11974 D34 -1.11274 0.00000 0.00000 0.00005 0.00005 -1.11269 D35 1.00141 0.00000 0.00000 0.00005 0.00005 1.00146 D36 3.12499 0.00000 0.00000 0.00003 0.00003 3.12503 D37 -0.18720 0.00000 0.00000 0.00004 0.00004 -0.18716 D38 2.47172 0.00000 0.00000 0.00003 0.00003 2.47175 D39 -2.16068 0.00000 0.00000 0.00004 0.00004 -2.16065 D40 1.73969 0.00000 0.00000 0.00000 0.00000 1.73970 D41 -1.15235 0.00000 0.00000 0.00001 0.00001 -1.15234 D42 -0.09521 0.00000 0.00000 0.00000 0.00000 -0.09520 D43 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D44 -2.81017 0.00000 0.00000 -0.00002 -0.00002 -2.81019 D45 0.58097 0.00000 0.00000 -0.00001 -0.00001 0.58096 D46 1.21337 0.00000 0.00000 0.00006 0.00006 1.21343 D47 -2.96124 0.00000 0.00000 0.00005 0.00005 -2.96119 D48 -0.96158 0.00000 0.00000 0.00005 0.00005 -0.96152 D49 3.00530 0.00000 0.00000 0.00005 0.00005 3.00535 D50 -1.16932 0.00000 0.00000 0.00004 0.00004 -1.16927 D51 0.83035 0.00000 0.00000 0.00005 0.00005 0.83040 D52 -0.55054 0.00000 0.00000 0.00007 0.00007 -0.55047 D53 1.55803 0.00000 0.00000 0.00007 0.00007 1.55810 D54 -2.72549 0.00000 0.00000 0.00007 0.00007 -2.72542 D55 1.15234 0.00000 0.00000 0.00001 0.00001 1.15235 D56 -1.73970 0.00000 0.00000 0.00001 0.00001 -1.73970 D57 2.98723 0.00000 0.00000 0.00001 0.00001 2.98724 D58 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D59 -0.58095 0.00000 0.00000 -0.00001 -0.00001 -0.58096 D60 2.81019 0.00000 0.00000 -0.00001 -0.00001 2.81018 D61 0.96147 0.00000 0.00000 0.00006 0.00006 0.96153 D62 2.96113 0.00000 0.00000 0.00007 0.00007 2.96120 D63 -1.21348 0.00000 0.00000 0.00006 0.00006 -1.21342 D64 -0.83043 0.00000 0.00000 0.00005 0.00005 -0.83038 D65 1.16923 0.00000 0.00000 0.00006 0.00006 1.16929 D66 -3.00538 0.00000 0.00000 0.00005 0.00005 -3.00533 D67 2.72536 0.00000 0.00000 0.00007 0.00007 2.72543 D68 -1.55816 0.00000 0.00000 0.00008 0.00008 -1.55808 D69 0.55041 0.00000 0.00000 0.00007 0.00007 0.55048 D70 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D71 2.89300 0.00000 0.00000 -0.00002 -0.00002 2.89298 D72 -2.89297 0.00000 0.00000 -0.00002 -0.00002 -2.89299 D73 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D74 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D75 -2.09723 0.00000 0.00000 -0.00010 -0.00010 -2.09733 D76 2.16740 0.00000 0.00000 -0.00009 -0.00009 2.16731 D77 -2.16723 0.00000 0.00000 -0.00010 -0.00010 -2.16733 D78 2.01864 0.00000 0.00000 -0.00010 -0.00010 2.01854 D79 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D80 2.09741 0.00000 0.00000 -0.00010 -0.00010 2.09731 D81 0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D82 -2.01846 0.00000 0.00000 -0.00010 -0.00010 -2.01856 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000191 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-3.093631D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4205 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,23) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3929 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3834 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0814 -DE/DX = 0.0 ! ! R8 R(3,9) 2.301 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0814 -DE/DX = 0.0 ! ! R10 R(4,11) 2.301 -DE/DX = 0.0 ! ! R11 R(4,23) 1.3929 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0889 -DE/DX = 0.0 ! ! R13 R(9,13) 1.3828 -DE/DX = 0.0 ! ! R14 R(9,20) 1.5146 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(11,15) 1.3828 -DE/DX = 0.0 ! ! R17 R(11,17) 1.5146 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0871 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4114 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0983 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0987 -DE/DX = 0.0 ! ! R23 R(17,20) 1.5577 -DE/DX = 0.0 ! ! R24 R(20,21) 1.0987 -DE/DX = 0.0 ! ! R25 R(20,22) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.8898 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5615 -DE/DX = 0.0 ! ! A3 A(2,1,23) 107.2922 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5838 -DE/DX = 0.0 ! ! A5 A(5,1,23) 109.8909 -DE/DX = 0.0 ! ! A6 A(6,1,23) 109.5606 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.8376 -DE/DX = 0.0 ! ! A8 A(2,3,4) 108.9515 -DE/DX = 0.0 ! ! A9 A(2,3,7) 116.462 -DE/DX = 0.0 ! ! A10 A(2,3,9) 102.2629 -DE/DX = 0.0 ! ! A11 A(4,3,7) 127.2467 -DE/DX = 0.0 ! ! A12 A(4,3,9) 107.0504 -DE/DX = 0.0 ! ! A13 A(7,3,9) 88.5829 -DE/DX = 0.0 ! ! A14 A(3,4,8) 127.2477 -DE/DX = 0.0 ! ! A15 A(3,4,11) 107.0503 -DE/DX = 0.0 ! ! A16 A(3,4,23) 108.951 -DE/DX = 0.0 ! ! A17 A(8,4,11) 88.582 -DE/DX = 0.0 ! ! A18 A(8,4,23) 116.4618 -DE/DX = 0.0 ! ! A19 A(11,4,23) 102.2633 -DE/DX = 0.0 ! ! A20 A(3,9,10) 99.4805 -DE/DX = 0.0 ! ! A21 A(3,9,13) 97.3168 -DE/DX = 0.0 ! ! A22 A(3,9,20) 94.1912 -DE/DX = 0.0 ! ! A23 A(10,9,13) 119.0002 -DE/DX = 0.0 ! ! A24 A(10,9,20) 115.9486 -DE/DX = 0.0 ! ! A25 A(13,9,20) 120.6687 -DE/DX = 0.0 ! ! A26 A(4,11,12) 99.4803 -DE/DX = 0.0 ! ! A27 A(4,11,15) 97.3164 -DE/DX = 0.0 ! ! A28 A(4,11,17) 94.1897 -DE/DX = 0.0 ! ! A29 A(12,11,15) 119.0006 -DE/DX = 0.0 ! ! A30 A(12,11,17) 115.9481 -DE/DX = 0.0 ! ! A31 A(15,11,17) 120.6697 -DE/DX = 0.0 ! ! A32 A(9,13,14) 120.131 -DE/DX = 0.0 ! ! A33 A(9,13,15) 118.5411 -DE/DX = 0.0 ! ! A34 A(14,13,15) 119.7622 -DE/DX = 0.0 ! ! A35 A(11,15,13) 118.5411 -DE/DX = 0.0 ! ! A36 A(11,15,16) 120.1309 -DE/DX = 0.0 ! ! A37 A(13,15,16) 119.7622 -DE/DX = 0.0 ! ! A38 A(11,17,18) 110.1644 -DE/DX = 0.0 ! ! A39 A(11,17,19) 108.0584 -DE/DX = 0.0 ! ! A40 A(11,17,20) 112.8253 -DE/DX = 0.0 ! ! A41 A(18,17,19) 105.3232 -DE/DX = 0.0 ! ! A42 A(18,17,20) 110.9631 -DE/DX = 0.0 ! ! A43 A(19,17,20) 109.1846 -DE/DX = 0.0 ! ! A44 A(9,20,17) 112.8251 -DE/DX = 0.0 ! ! A45 A(9,20,21) 108.0579 -DE/DX = 0.0 ! ! A46 A(9,20,22) 110.1648 -DE/DX = 0.0 ! ! A47 A(17,20,21) 109.1846 -DE/DX = 0.0 ! ! A48 A(17,20,22) 110.9629 -DE/DX = 0.0 ! ! A49 A(21,20,22) 105.3237 -DE/DX = 0.0 ! ! A50 A(1,23,4) 105.8369 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 102.1727 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -136.1365 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) -17.2714 -DE/DX = 0.0 ! ! D4 D(2,1,23,4) 17.2725 -DE/DX = 0.0 ! ! D5 D(5,1,23,4) -102.1708 -DE/DX = 0.0 ! ! D6 D(6,1,23,4) 136.1382 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 10.7229 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -141.6208 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) 123.7952 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -148.5318 -DE/DX = 0.0 ! ! D11 D(2,3,4,11) 109.8917 -DE/DX = 0.0 ! ! D12 D(2,3,4,23) 0.002 -DE/DX = 0.0 ! ! D13 D(7,3,4,8) 0.0012 -DE/DX = 0.0 ! ! D14 D(7,3,4,11) -101.5753 -DE/DX = 0.0 ! ! D15 D(7,3,4,23) 148.535 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) 101.5787 -DE/DX = 0.0 ! ! D17 D(9,3,4,11) 0.0021 -DE/DX = 0.0 ! ! D18 D(9,3,4,23) -109.8876 -DE/DX = 0.0 ! ! D19 D(2,3,9,10) 63.7507 -DE/DX = 0.0 ! ! D20 D(2,3,9,13) -57.3808 -DE/DX = 0.0 ! ! D21 D(2,3,9,20) -179.0523 -DE/DX = 0.0 ! ! D22 D(4,3,9,10) 178.2254 -DE/DX = 0.0 ! ! D23 D(4,3,9,13) 57.094 -DE/DX = 0.0 ! ! D24 D(4,3,9,20) -64.5776 -DE/DX = 0.0 ! ! D25 D(7,3,9,10) -53.0424 -DE/DX = 0.0 ! ! D26 D(7,3,9,13) -174.1739 -DE/DX = 0.0 ! ! D27 D(7,3,9,20) 64.1545 -DE/DX = 0.0 ! ! D28 D(3,4,11,12) -178.2295 -DE/DX = 0.0 ! ! D29 D(3,4,11,15) -57.0978 -DE/DX = 0.0 ! ! D30 D(3,4,11,17) 64.5745 -DE/DX = 0.0 ! ! D31 D(8,4,11,12) 53.0377 -DE/DX = 0.0 ! ! D32 D(8,4,11,15) 174.1694 -DE/DX = 0.0 ! ! D33 D(8,4,11,17) -64.1584 -DE/DX = 0.0 ! ! D34 D(23,4,11,12) -63.7551 -DE/DX = 0.0 ! ! D35 D(23,4,11,15) 57.3766 -DE/DX = 0.0 ! ! D36 D(23,4,11,17) 179.0488 -DE/DX = 0.0 ! ! D37 D(3,4,23,1) -10.7259 -DE/DX = 0.0 ! ! D38 D(8,4,23,1) 141.6188 -DE/DX = 0.0 ! ! D39 D(11,4,23,1) -123.7981 -DE/DX = 0.0 ! ! D40 D(3,9,13,14) 99.6772 -DE/DX = 0.0 ! ! D41 D(3,9,13,15) -66.0247 -DE/DX = 0.0 ! ! D42 D(10,9,13,14) -5.4549 -DE/DX = 0.0 ! ! D43 D(10,9,13,15) -171.1568 -DE/DX = 0.0 ! ! D44 D(20,9,13,14) -161.0108 -DE/DX = 0.0 ! ! D45 D(20,9,13,15) 33.2873 -DE/DX = 0.0 ! ! D46 D(3,9,20,17) 69.5211 -DE/DX = 0.0 ! ! D47 D(3,9,20,21) -169.6667 -DE/DX = 0.0 ! ! D48 D(3,9,20,22) -55.0942 -DE/DX = 0.0 ! ! D49 D(10,9,20,17) 172.1908 -DE/DX = 0.0 ! ! D50 D(10,9,20,21) -66.997 -DE/DX = 0.0 ! ! D51 D(10,9,20,22) 47.5755 -DE/DX = 0.0 ! ! D52 D(13,9,20,17) -31.5437 -DE/DX = 0.0 ! ! D53 D(13,9,20,21) 89.2684 -DE/DX = 0.0 ! ! D54 D(13,9,20,22) -156.159 -DE/DX = 0.0 ! ! D55 D(4,11,15,13) 66.0241 -DE/DX = 0.0 ! ! D56 D(4,11,15,16) -99.6775 -DE/DX = 0.0 ! ! D57 D(12,11,15,13) 171.1558 -DE/DX = 0.0 ! ! D58 D(12,11,15,16) 5.4542 -DE/DX = 0.0 ! ! D59 D(17,11,15,13) -33.2861 -DE/DX = 0.0 ! ! D60 D(17,11,15,16) 161.0123 -DE/DX = 0.0 ! ! D61 D(4,11,17,18) 55.0883 -DE/DX = 0.0 ! ! D62 D(4,11,17,19) 169.6603 -DE/DX = 0.0 ! ! D63 D(4,11,17,20) -69.5271 -DE/DX = 0.0 ! ! D64 D(12,11,17,18) -47.5803 -DE/DX = 0.0 ! ! D65 D(12,11,17,19) 66.9917 -DE/DX = 0.0 ! ! D66 D(12,11,17,20) -172.1957 -DE/DX = 0.0 ! ! D67 D(15,11,17,18) 156.1518 -DE/DX = 0.0 ! ! D68 D(15,11,17,19) -89.2761 -DE/DX = 0.0 ! ! D69 D(15,11,17,20) 31.5364 -DE/DX = 0.0 ! ! D70 D(9,13,15,11) 0.0009 -DE/DX = 0.0 ! ! D71 D(9,13,15,16) 165.7566 -DE/DX = 0.0 ! ! D72 D(14,13,15,11) -165.755 -DE/DX = 0.0 ! ! D73 D(14,13,15,16) 0.0006 -DE/DX = 0.0 ! ! D74 D(11,17,20,9) 0.0048 -DE/DX = 0.0 ! ! D75 D(11,17,20,21) -120.1626 -DE/DX = 0.0 ! ! D76 D(11,17,20,22) 124.1828 -DE/DX = 0.0 ! ! D77 D(18,17,20,9) -124.1729 -DE/DX = 0.0 ! ! D78 D(18,17,20,21) 115.6597 -DE/DX = 0.0 ! ! D79 D(18,17,20,22) 0.0051 -DE/DX = 0.0 ! ! D80 D(19,17,20,9) 120.1729 -DE/DX = 0.0 ! ! D81 D(19,17,20,21) 0.0055 -DE/DX = 0.0 ! ! D82 D(19,17,20,22) -115.6491 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578717 -0.000376 0.173750 2 8 0 1.780645 1.143756 -0.094426 3 6 0 0.716693 0.691478 -0.871276 4 6 0 0.716494 -0.691921 -0.871137 5 1 0 3.467602 -0.000574 -0.481892 6 1 0 2.877002 -0.000304 1.225852 7 1 0 0.388824 1.345963 -1.667256 8 1 0 0.388457 -1.346487 -1.666983 9 6 0 -1.107604 1.366556 0.357927 10 1 0 -0.970024 2.445475 0.305328 11 6 0 -1.108046 -1.366223 0.358135 12 1 0 -0.970815 -2.445194 0.305694 13 6 0 -0.785080 0.705920 1.529078 14 1 0 -0.318192 1.245531 2.349184 15 6 0 -0.785318 -0.705514 1.529188 16 1 0 -0.318621 -1.245156 2.349382 17 6 0 -2.115702 -0.778576 -0.607991 18 1 0 -1.944466 -1.171588 -1.619193 19 1 0 -3.113055 -1.139487 -0.321243 20 6 0 -2.115497 0.779091 -0.608062 21 1 0 -3.112728 1.140290 -0.321251 22 1 0 -1.944247 1.171961 -1.619315 23 8 0 1.780297 -1.144343 -0.094153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420519 0.000000 3 C 2.244521 1.392855 0.000000 4 C 2.244527 2.259516 1.383399 0.000000 5 H 1.104528 2.074957 2.863224 2.863227 0.000000 6 H 1.093569 2.062524 3.089246 3.089255 1.806986 7 H 3.161893 2.109941 1.081404 2.212272 3.563303 8 H 3.161890 3.257673 2.212281 1.081404 3.563292 9 C 3.935910 2.931936 2.301028 3.012517 4.848386 10 H 4.311967 3.069276 2.702946 3.751222 5.127903 11 C 3.935958 3.853485 3.012517 2.301030 4.848422 12 H 4.312044 4.539955 3.751220 2.702944 5.127962 13 C 3.694712 3.067639 2.831471 3.157486 4.756935 14 H 3.831042 3.222841 3.427729 3.898047 4.888763 15 C 3.694748 3.555290 3.157507 2.831463 4.756964 16 H 3.831113 4.010738 3.898085 3.427722 4.888822 17 C 4.822270 4.375001 3.202006 2.845714 5.638658 18 H 5.004554 4.643510 3.333491 2.805418 5.652893 19 H 5.825707 5.404900 4.280413 3.894630 6.680417 20 C 4.822287 3.946736 2.845744 3.202071 5.638687 21 H 5.825692 4.898628 3.894666 4.280457 6.680428 22 H 5.004664 4.025035 2.805535 3.333672 5.653024 23 O 1.420531 2.288100 2.259516 1.392863 2.074981 6 7 8 9 10 6 H 0.000000 7 H 4.046424 0.000000 8 H 4.046426 2.692450 0.000000 9 C 4.301010 2.518152 3.701224 0.000000 10 H 4.650678 2.635618 4.484914 1.088927 0.000000 11 C 4.301079 3.701187 2.518138 2.732778 3.814561 12 H 4.650793 4.484866 2.635571 3.814561 4.890669 13 C 3.741863 3.464716 3.975471 1.382771 2.134905 14 H 3.608774 4.079430 4.831926 2.145442 2.458067 15 C 3.741914 3.975478 3.464694 2.401915 3.385363 16 H 3.608876 4.831952 4.079389 3.377784 4.268868 17 C 5.375480 3.450849 2.777553 2.559463 3.541361 18 H 5.719505 3.432872 2.339958 3.324382 4.211468 19 H 6.290630 4.500263 3.756921 3.280755 4.223402 20 C 5.375477 2.777564 3.450969 1.514628 2.218835 21 H 6.290576 3.756979 4.500373 2.129084 2.585979 22 H 5.719583 2.340041 3.433127 2.155766 2.505035 23 O 2.062524 3.257680 2.109946 3.853436 4.539895 11 12 13 14 15 11 C 0.000000 12 H 1.088927 0.000000 13 C 2.401914 3.385364 0.000000 14 H 3.377781 4.268867 1.087078 0.000000 15 C 1.382770 2.134908 1.411435 2.167298 0.000000 16 H 2.145440 2.458071 2.167298 2.490687 1.087077 17 C 1.514628 2.218829 2.922559 4.009107 2.518490 18 H 2.155761 2.505047 3.844584 4.922931 3.387204 19 H 2.129090 2.585946 3.499812 4.542109 3.005127 20 C 2.559466 3.541365 2.518478 3.491873 2.922545 21 H 3.280689 4.223334 3.005052 3.866746 3.499708 22 H 3.324443 4.211537 3.387218 4.289342 3.844620 23 O 2.931949 3.069318 3.555210 4.010618 3.067603 16 17 18 19 20 16 H 0.000000 17 C 3.491884 0.000000 18 H 4.289332 1.098321 0.000000 19 H 3.866816 1.098724 1.746799 0.000000 20 C 4.009091 1.557667 2.203812 2.181359 0.000000 21 H 4.541989 2.181360 2.897287 2.279777 1.098724 22 H 4.922974 2.203808 2.343549 2.897222 1.098321 23 O 3.222808 3.946723 4.024966 4.898622 4.375033 21 22 23 21 H 0.000000 22 H 1.746804 0.000000 23 O 5.404889 4.643664 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 -2.587459 -0.000008 0.207530 2 8 0 -1.797162 -1.144052 -0.083106 3 6 0 -0.755786 -0.691700 -0.889927 4 6 0 -0.755789 0.691700 -0.889933 5 1 0 -3.494619 -0.000008 -0.422583 6 1 0 -2.855720 -0.000014 1.267686 7 1 0 -0.450576 -1.346220 -1.694840 8 1 0 -0.450602 1.346230 -1.694847 9 6 0 1.102811 -1.366383 0.286996 10 1 0 0.963951 -2.445328 0.238437 11 6 0 1.102853 1.366395 0.286917 12 1 0 0.964026 2.445341 0.238289 13 6 0 0.813606 -0.705672 1.466774 14 1 0 0.370297 -1.245266 2.299873 15 6 0 0.813637 0.705762 1.466735 16 1 0 0.370361 1.245421 2.299809 17 6 0 2.082729 0.778795 -0.707400 18 1 0 1.882763 1.171676 -1.713366 19 1 0 3.087776 1.139880 -0.449152 20 6 0 2.082754 -0.778873 -0.707309 21 1 0 3.087787 -1.139897 -0.448921 22 1 0 1.882889 -1.171874 -1.713247 23 8 0 -1.797146 1.144048 -0.083073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534217 0.9990734 0.9274472 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18123 2.18372 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76758 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01188 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653406 0.265670 -0.062515 -0.062514 0.344923 0.370048 2 O 0.265670 8.198868 0.232653 -0.040898 -0.050473 -0.034081 3 C -0.062515 0.232653 4.925822 0.511382 0.005053 0.005086 4 C -0.062514 -0.040898 0.511382 4.925836 0.005053 0.005086 5 H 0.344923 -0.050473 0.005053 0.005053 0.685952 -0.067645 6 H 0.370048 -0.034081 0.005086 0.005086 -0.067645 0.603071 7 H 0.005511 -0.034867 0.363411 -0.045551 0.000721 -0.000316 8 H 0.005511 0.002095 -0.045551 0.363411 0.000721 -0.000316 9 C 0.001062 -0.020446 0.108682 -0.005098 -0.000104 0.000223 10 H -0.000074 0.000695 -0.008925 0.000944 0.000000 0.000003 11 C 0.001062 -0.000063 -0.005099 0.108682 -0.000104 0.000223 12 H -0.000074 -0.000014 0.000944 -0.008926 0.000000 0.000003 13 C 0.002094 0.001624 -0.014277 -0.027139 0.000173 -0.000027 14 H 0.000109 0.000455 0.000046 0.000247 0.000002 0.000088 15 C 0.002093 0.002494 -0.027138 -0.014278 0.000173 -0.000027 16 H 0.000109 -0.000013 0.000247 0.000046 0.000002 0.000088 17 C 0.000003 0.000172 -0.008677 -0.016331 0.000003 -0.000003 18 H -0.000011 -0.000004 0.000464 -0.005289 0.000001 -0.000001 19 H 0.000000 -0.000001 0.000388 0.002106 0.000000 0.000000 20 C 0.000003 0.000367 -0.016332 -0.008677 0.000003 -0.000003 21 H 0.000000 -0.000024 0.002106 0.000388 0.000000 0.000000 22 H -0.000011 0.000142 -0.005288 0.000464 0.000001 -0.000001 23 O 0.265668 -0.046016 -0.040896 0.232646 -0.050469 -0.034081 7 8 9 10 11 12 1 C 0.005511 0.005511 0.001062 -0.000074 0.001062 -0.000074 2 O -0.034867 0.002095 -0.020446 0.000695 -0.000063 -0.000014 3 C 0.363411 -0.045551 0.108682 -0.008925 -0.005099 0.000944 4 C -0.045551 0.363411 -0.005098 0.000944 0.108682 -0.008926 5 H 0.000721 0.000721 -0.000104 0.000000 -0.000104 0.000000 6 H -0.000316 -0.000316 0.000223 0.000003 0.000223 0.000003 7 H 0.566953 -0.000242 -0.025385 0.000007 0.001566 -0.000045 8 H -0.000242 0.566950 0.001566 -0.000045 -0.025386 0.000007 9 C -0.025385 0.001566 4.996750 0.361728 -0.023076 0.000197 10 H 0.000007 -0.000045 0.361728 0.610156 0.000197 -0.000003 11 C 0.001566 -0.025386 -0.023076 0.000197 4.996741 0.361728 12 H -0.000045 0.000007 0.000197 -0.000003 0.361728 0.610157 13 C -0.000241 0.001155 0.567558 -0.038391 -0.040452 0.007059 14 H -0.000105 0.000012 -0.049076 -0.007911 0.005863 -0.000146 15 C 0.001155 -0.000242 -0.040453 0.007059 0.567563 -0.038390 16 H 0.000012 -0.000105 0.005863 -0.000146 -0.049076 -0.007911 17 C 0.000177 -0.002067 -0.035090 0.005215 0.371241 -0.053192 18 H -0.000511 0.007913 0.001629 -0.000165 -0.037710 -0.001211 19 H 0.000014 -0.000275 0.002206 -0.000109 -0.034289 -0.000543 20 C -0.002065 0.000177 0.371238 -0.053191 -0.035091 0.005215 21 H -0.000275 0.000014 -0.034290 -0.000542 0.002205 -0.000109 22 H 0.007911 -0.000510 -0.037708 -0.001212 0.001629 -0.000165 23 O 0.002095 -0.034865 -0.000063 -0.000014 -0.020446 0.000694 13 14 15 16 17 18 1 C 0.002094 0.000109 0.002093 0.000109 0.000003 -0.000011 2 O 0.001624 0.000455 0.002494 -0.000013 0.000172 -0.000004 3 C -0.014277 0.000046 -0.027138 0.000247 -0.008677 0.000464 4 C -0.027139 0.000247 -0.014278 0.000046 -0.016331 -0.005289 5 H 0.000173 0.000002 0.000173 0.000002 0.000003 0.000001 6 H -0.000027 0.000088 -0.000027 0.000088 -0.000003 -0.000001 7 H -0.000241 -0.000105 0.001155 0.000012 0.000177 -0.000511 8 H 0.001155 0.000012 -0.000242 -0.000105 -0.002067 0.007913 9 C 0.567558 -0.049076 -0.040453 0.005863 -0.035090 0.001629 10 H -0.038391 -0.007911 0.007059 -0.000146 0.005215 -0.000165 11 C -0.040452 0.005863 0.567563 -0.049076 0.371241 -0.037710 12 H 0.007059 -0.000146 -0.038390 -0.007911 -0.053192 -0.001211 13 C 4.863746 0.366954 0.513840 -0.050071 -0.030118 0.000899 14 H 0.366954 0.612034 -0.050070 -0.007056 -0.000116 0.000016 15 C 0.513840 -0.050070 4.863733 0.366954 -0.024796 0.003489 16 H -0.050071 -0.007056 0.366954 0.612034 0.005622 -0.000185 17 C -0.030118 -0.000116 -0.024796 0.005622 5.075082 0.356909 18 H 0.000899 0.000016 0.003489 -0.000185 0.356909 0.625251 19 H 0.001827 -0.000002 -0.005805 -0.000064 0.368640 -0.043451 20 C -0.024796 0.005622 -0.030116 -0.000116 0.329148 -0.028743 21 H -0.005807 -0.000064 0.001827 -0.000002 -0.035153 0.004711 22 H 0.003490 -0.000185 0.000899 0.000016 -0.028744 -0.011486 23 O 0.002495 -0.000013 0.001625 0.000455 0.000367 0.000142 19 20 21 22 23 1 C 0.000000 0.000003 0.000000 -0.000011 0.265668 2 O -0.000001 0.000367 -0.000024 0.000142 -0.046016 3 C 0.000388 -0.016332 0.002106 -0.005288 -0.040896 4 C 0.002106 -0.008677 0.000388 0.000464 0.232646 5 H 0.000000 0.000003 0.000000 0.000001 -0.050469 6 H 0.000000 -0.000003 0.000000 -0.000001 -0.034081 7 H 0.000014 -0.002065 -0.000275 0.007911 0.002095 8 H -0.000275 0.000177 0.000014 -0.000510 -0.034865 9 C 0.002206 0.371238 -0.034290 -0.037708 -0.000063 10 H -0.000109 -0.053191 -0.000542 -0.001212 -0.000014 11 C -0.034289 -0.035091 0.002205 0.001629 -0.020446 12 H -0.000543 0.005215 -0.000109 -0.000165 0.000694 13 C 0.001827 -0.024796 -0.005807 0.003490 0.002495 14 H -0.000002 0.005622 -0.000064 -0.000185 -0.000013 15 C -0.005805 -0.030116 0.001827 0.000899 0.001625 16 H -0.000064 -0.000116 -0.000002 0.000016 0.000455 17 C 0.368640 0.329148 -0.035153 -0.028744 0.000367 18 H -0.043451 -0.028743 0.004711 -0.011486 0.000142 19 H 0.601475 -0.035153 -0.010678 0.004711 -0.000024 20 C -0.035153 5.075079 0.368641 0.356912 0.000172 21 H -0.010678 0.368641 0.601473 -0.043450 -0.000001 22 H 0.004711 0.356912 -0.043450 0.625244 -0.000004 23 O -0.000024 0.000172 -0.000001 -0.000004 8.198875 Mulliken charges: 1 1 C 0.207924 2 O -0.478335 3 C 0.078413 4 C 0.078409 5 H 0.126015 6 H 0.152579 7 H 0.160068 8 H 0.160069 9 C -0.147909 10 H 0.124724 11 C -0.147906 12 H 0.124724 13 C -0.101595 14 H 0.123298 15 C -0.101590 16 H 0.123298 17 C -0.278294 18 H 0.127344 19 H 0.149026 20 C -0.278294 21 H 0.149027 22 H 0.127346 23 O -0.478341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486519 2 O -0.478335 3 C 0.238481 4 C 0.238478 9 C -0.023185 11 C -0.023183 13 C 0.021703 15 C 0.021708 17 C -0.001924 20 C -0.001921 23 O -0.478341 Electronic spatial extent (au): = 1485.1475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= -2.8242 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= 0.0000 XZ= -2.8242 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7697 YYY= 0.0002 ZZZ= -0.9038 XYY= 4.0793 XXY= -0.0002 XXZ= 0.4500 XZZ= -11.0206 YZZ= 0.0000 YYZ= -2.8064 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8757 YYYY= -453.5196 ZZZZ= -374.8205 XXXY= 0.0003 XXXZ= -18.8575 YYYX= 0.0003 YYYZ= -0.0001 ZZZX= -10.3959 ZZZY= 0.0008 XXYY= -281.2171 XXZZ= -255.2231 YYZZ= -134.5005 XXYZ= -0.0007 YYXZ= -1.1866 ZZXY= -0.0001 N-N= 6.491480599175D+02 E-N=-2.463403894031D+03 KE= 4.958692880685D+02 1\1\GINC-CX1-102-19-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\07-Nov-2 017\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,2.5787173141,-0.0 003757813,0.1737496049\O,1.780645196,1.1437562138,-0.0944258515\C,0.71 66930206,0.6914778973,-0.8712755408\C,0.7164935934,-0.6919213956,-0.87 11371172\H,3.467601679,-0.0005744173,-0.4818920306\H,2.8770022542,-0.0 003037358,1.2258523931\H,0.3888236525,1.3459630168,-1.6672562012\H,0.3 884573807,-1.3464868272,-1.6669828736\C,-1.1076042722,1.3665556177,0.3 579273891\H,-0.9700235281,2.4454749501,0.3053284983\C,-1.1080462605,-1 .3662228218,0.358135386\H,-0.9708147687,-2.4451944366,0.3056939543\C,- 0.7850796231,0.7059201508,1.5290781564\H,-0.3181922541,1.2455314405,2. 349184113\C,-0.7853176362,-0.7055143673,1.5291879336\H,-0.3186213529,- 1.2451558569,2.3493823133\C,-2.1157019718,-0.7785763993,-0.6079909124\ H,-1.9444657073,-1.171587819,-1.6191929197\H,-3.1130552661,-1.13948671 14,-0.3212432082\C,-2.1154972962,0.7790908651,-0.6080616639\H,-3.11272 78287,1.1402904039,-0.3212506658\H,-1.9442467713,1.1719613307,-1.61931 53455\O,1.7802974469,-1.1443433174,-0.0941534118\\Version=ES64L-G09Rev D.01\State=1-A\HF=-500.4905865\RMSD=5.093e-09\RMSF=1.628e-06\Dipole=-0 .0623289,-0.000025,-0.4248835\Quadrupole=0.4502499,-1.7112063,1.260956 3,-0.0000754,2.126204,0.0000677\PG=C01 [X(C9H12O2)]\\@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 1 hours 30 minutes 34.1 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 7 19:55:53 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,0,2.5787173141,-0.0003757813,0.1737496049 O,0,1.780645196,1.1437562138,-0.0944258515 C,0,0.7166930206,0.6914778973,-0.8712755408 C,0,0.7164935934,-0.6919213956,-0.8711371172 H,0,3.467601679,-0.0005744173,-0.4818920306 H,0,2.8770022542,-0.0003037358,1.2258523931 H,0,0.3888236525,1.3459630168,-1.6672562012 H,0,0.3884573807,-1.3464868272,-1.6669828736 C,0,-1.1076042722,1.3665556177,0.3579273891 H,0,-0.9700235281,2.4454749501,0.3053284983 C,0,-1.1080462605,-1.3662228218,0.358135386 H,0,-0.9708147687,-2.4451944366,0.3056939543 C,0,-0.7850796231,0.7059201508,1.5290781564 H,0,-0.3181922541,1.2455314405,2.349184113 C,0,-0.7853176362,-0.7055143673,1.5291879336 H,0,-0.3186213529,-1.2451558569,2.3493823133 C,0,-2.1157019718,-0.7785763993,-0.6079909124 H,0,-1.9444657073,-1.171587819,-1.6191929197 H,0,-3.1130552661,-1.1394867114,-0.3212432082 C,0,-2.1154972962,0.7790908651,-0.6080616639 H,0,-3.1127278287,1.1402904039,-0.3212506658 H,0,-1.9442467713,1.1719613307,-1.6193153455 O,0,1.7802974469,-1.1443433174,-0.0941534118 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4205 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1045 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0936 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.4205 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3929 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3834 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0814 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.301 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.301 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.3929 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(9,20) 1.5146 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.3828 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.5146 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0871 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.4114 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0871 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0987 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.5577 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.8898 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.5615 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 107.2922 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 110.5838 calculate D2E/DX2 analytically ! ! A5 A(5,1,23) 109.8909 calculate D2E/DX2 analytically ! ! A6 A(6,1,23) 109.5606 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.8376 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 108.9515 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 116.462 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 102.2629 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 127.2467 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 107.0504 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 88.5829 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 127.2477 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 107.0503 calculate D2E/DX2 analytically ! ! A16 A(3,4,23) 108.951 calculate D2E/DX2 analytically ! ! A17 A(8,4,11) 88.582 calculate D2E/DX2 analytically ! ! A18 A(8,4,23) 116.4618 calculate D2E/DX2 analytically ! ! A19 A(11,4,23) 102.2633 calculate D2E/DX2 analytically ! ! A20 A(3,9,10) 99.4805 calculate D2E/DX2 analytically ! ! A21 A(3,9,13) 97.3168 calculate D2E/DX2 analytically ! ! A22 A(3,9,20) 94.1912 calculate D2E/DX2 analytically ! ! A23 A(10,9,13) 119.0002 calculate D2E/DX2 analytically ! ! A24 A(10,9,20) 115.9486 calculate D2E/DX2 analytically ! ! A25 A(13,9,20) 120.6687 calculate D2E/DX2 analytically ! ! A26 A(4,11,12) 99.4803 calculate D2E/DX2 analytically ! ! A27 A(4,11,15) 97.3164 calculate D2E/DX2 analytically ! ! A28 A(4,11,17) 94.1897 calculate D2E/DX2 analytically ! ! A29 A(12,11,15) 119.0006 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 115.9481 calculate D2E/DX2 analytically ! ! A31 A(15,11,17) 120.6697 calculate D2E/DX2 analytically ! ! A32 A(9,13,14) 120.131 calculate D2E/DX2 analytically ! ! A33 A(9,13,15) 118.5411 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 119.7622 calculate D2E/DX2 analytically ! ! A35 A(11,15,13) 118.5411 calculate D2E/DX2 analytically ! ! A36 A(11,15,16) 120.1309 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 119.7622 calculate D2E/DX2 analytically ! ! A38 A(11,17,18) 110.1644 calculate D2E/DX2 analytically ! ! A39 A(11,17,19) 108.0584 calculate D2E/DX2 analytically ! ! A40 A(11,17,20) 112.8253 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 105.3232 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 110.9631 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 109.1846 calculate D2E/DX2 analytically ! ! A44 A(9,20,17) 112.8251 calculate D2E/DX2 analytically ! ! A45 A(9,20,21) 108.0579 calculate D2E/DX2 analytically ! ! A46 A(9,20,22) 110.1648 calculate D2E/DX2 analytically ! ! A47 A(17,20,21) 109.1846 calculate D2E/DX2 analytically ! ! A48 A(17,20,22) 110.9629 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 105.3237 calculate D2E/DX2 analytically ! ! A50 A(1,23,4) 105.8369 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 102.1727 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) -136.1365 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) -17.2714 calculate D2E/DX2 analytically ! ! D4 D(2,1,23,4) 17.2725 calculate D2E/DX2 analytically ! ! D5 D(5,1,23,4) -102.1708 calculate D2E/DX2 analytically ! ! D6 D(6,1,23,4) 136.1382 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 10.7229 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) -141.6208 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) 123.7952 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) -148.5318 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,11) 109.8917 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,23) 0.002 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,8) 0.0012 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,11) -101.5753 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,23) 148.535 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,8) 101.5787 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,11) 0.0021 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,23) -109.8876 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,10) 63.7507 calculate D2E/DX2 analytically ! ! D20 D(2,3,9,13) -57.3808 calculate D2E/DX2 analytically ! ! D21 D(2,3,9,20) -179.0523 calculate D2E/DX2 analytically ! ! D22 D(4,3,9,10) 178.2254 calculate D2E/DX2 analytically ! ! D23 D(4,3,9,13) 57.094 calculate D2E/DX2 analytically ! ! D24 D(4,3,9,20) -64.5776 calculate D2E/DX2 analytically ! ! D25 D(7,3,9,10) -53.0424 calculate D2E/DX2 analytically ! ! D26 D(7,3,9,13) -174.1739 calculate D2E/DX2 analytically ! ! D27 D(7,3,9,20) 64.1545 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,12) -178.2295 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,15) -57.0978 calculate D2E/DX2 analytically ! ! D30 D(3,4,11,17) 64.5745 calculate D2E/DX2 analytically ! ! D31 D(8,4,11,12) 53.0377 calculate D2E/DX2 analytically ! ! D32 D(8,4,11,15) 174.1694 calculate D2E/DX2 analytically ! ! D33 D(8,4,11,17) -64.1584 calculate D2E/DX2 analytically ! ! D34 D(23,4,11,12) -63.7551 calculate D2E/DX2 analytically ! ! D35 D(23,4,11,15) 57.3766 calculate D2E/DX2 analytically ! ! D36 D(23,4,11,17) 179.0488 calculate D2E/DX2 analytically ! ! D37 D(3,4,23,1) -10.7259 calculate D2E/DX2 analytically ! ! D38 D(8,4,23,1) 141.6188 calculate D2E/DX2 analytically ! ! D39 D(11,4,23,1) -123.7981 calculate D2E/DX2 analytically ! ! D40 D(3,9,13,14) 99.6772 calculate D2E/DX2 analytically ! ! D41 D(3,9,13,15) -66.0247 calculate D2E/DX2 analytically ! ! D42 D(10,9,13,14) -5.4549 calculate D2E/DX2 analytically ! ! D43 D(10,9,13,15) -171.1568 calculate D2E/DX2 analytically ! ! D44 D(20,9,13,14) -161.0108 calculate D2E/DX2 analytically ! ! D45 D(20,9,13,15) 33.2873 calculate D2E/DX2 analytically ! ! D46 D(3,9,20,17) 69.5211 calculate D2E/DX2 analytically ! ! D47 D(3,9,20,21) -169.6667 calculate D2E/DX2 analytically ! ! D48 D(3,9,20,22) -55.0942 calculate D2E/DX2 analytically ! ! D49 D(10,9,20,17) 172.1908 calculate D2E/DX2 analytically ! ! D50 D(10,9,20,21) -66.997 calculate D2E/DX2 analytically ! ! D51 D(10,9,20,22) 47.5755 calculate D2E/DX2 analytically ! ! D52 D(13,9,20,17) -31.5437 calculate D2E/DX2 analytically ! ! D53 D(13,9,20,21) 89.2684 calculate D2E/DX2 analytically ! ! D54 D(13,9,20,22) -156.159 calculate D2E/DX2 analytically ! ! D55 D(4,11,15,13) 66.0241 calculate D2E/DX2 analytically ! ! D56 D(4,11,15,16) -99.6775 calculate D2E/DX2 analytically ! ! D57 D(12,11,15,13) 171.1558 calculate D2E/DX2 analytically ! ! D58 D(12,11,15,16) 5.4542 calculate D2E/DX2 analytically ! ! D59 D(17,11,15,13) -33.2861 calculate D2E/DX2 analytically ! ! D60 D(17,11,15,16) 161.0123 calculate D2E/DX2 analytically ! ! D61 D(4,11,17,18) 55.0883 calculate D2E/DX2 analytically ! ! D62 D(4,11,17,19) 169.6603 calculate D2E/DX2 analytically ! ! D63 D(4,11,17,20) -69.5271 calculate D2E/DX2 analytically ! ! D64 D(12,11,17,18) -47.5803 calculate D2E/DX2 analytically ! ! D65 D(12,11,17,19) 66.9917 calculate D2E/DX2 analytically ! ! D66 D(12,11,17,20) -172.1957 calculate D2E/DX2 analytically ! ! D67 D(15,11,17,18) 156.1518 calculate D2E/DX2 analytically ! ! D68 D(15,11,17,19) -89.2761 calculate D2E/DX2 analytically ! ! D69 D(15,11,17,20) 31.5364 calculate D2E/DX2 analytically ! ! D70 D(9,13,15,11) 0.0009 calculate D2E/DX2 analytically ! ! D71 D(9,13,15,16) 165.7566 calculate D2E/DX2 analytically ! ! D72 D(14,13,15,11) -165.755 calculate D2E/DX2 analytically ! ! D73 D(14,13,15,16) 0.0006 calculate D2E/DX2 analytically ! ! D74 D(11,17,20,9) 0.0048 calculate D2E/DX2 analytically ! ! D75 D(11,17,20,21) -120.1626 calculate D2E/DX2 analytically ! ! D76 D(11,17,20,22) 124.1828 calculate D2E/DX2 analytically ! ! D77 D(18,17,20,9) -124.1729 calculate D2E/DX2 analytically ! ! D78 D(18,17,20,21) 115.6597 calculate D2E/DX2 analytically ! ! D79 D(18,17,20,22) 0.0051 calculate D2E/DX2 analytically ! ! D80 D(19,17,20,9) 120.1729 calculate D2E/DX2 analytically ! ! D81 D(19,17,20,21) 0.0055 calculate D2E/DX2 analytically ! ! D82 D(19,17,20,22) -115.6491 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 2.578717 -0.000376 0.173750 2 8 0 1.780645 1.143756 -0.094426 3 6 0 0.716693 0.691478 -0.871276 4 6 0 0.716494 -0.691921 -0.871137 5 1 0 3.467602 -0.000574 -0.481892 6 1 0 2.877002 -0.000304 1.225852 7 1 0 0.388824 1.345963 -1.667256 8 1 0 0.388457 -1.346487 -1.666983 9 6 0 -1.107604 1.366556 0.357927 10 1 0 -0.970024 2.445475 0.305328 11 6 0 -1.108046 -1.366223 0.358135 12 1 0 -0.970815 -2.445194 0.305694 13 6 0 -0.785080 0.705920 1.529078 14 1 0 -0.318192 1.245531 2.349184 15 6 0 -0.785318 -0.705514 1.529188 16 1 0 -0.318621 -1.245156 2.349382 17 6 0 -2.115702 -0.778576 -0.607991 18 1 0 -1.944466 -1.171588 -1.619193 19 1 0 -3.113055 -1.139487 -0.321243 20 6 0 -2.115497 0.779091 -0.608062 21 1 0 -3.112728 1.140290 -0.321251 22 1 0 -1.944247 1.171961 -1.619315 23 8 0 1.780297 -1.144343 -0.094153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420519 0.000000 3 C 2.244521 1.392855 0.000000 4 C 2.244527 2.259516 1.383399 0.000000 5 H 1.104528 2.074957 2.863224 2.863227 0.000000 6 H 1.093569 2.062524 3.089246 3.089255 1.806986 7 H 3.161893 2.109941 1.081404 2.212272 3.563303 8 H 3.161890 3.257673 2.212281 1.081404 3.563292 9 C 3.935910 2.931936 2.301028 3.012517 4.848386 10 H 4.311967 3.069276 2.702946 3.751222 5.127903 11 C 3.935958 3.853485 3.012517 2.301030 4.848422 12 H 4.312044 4.539955 3.751220 2.702944 5.127962 13 C 3.694712 3.067639 2.831471 3.157486 4.756935 14 H 3.831042 3.222841 3.427729 3.898047 4.888763 15 C 3.694748 3.555290 3.157507 2.831463 4.756964 16 H 3.831113 4.010738 3.898085 3.427722 4.888822 17 C 4.822270 4.375001 3.202006 2.845714 5.638658 18 H 5.004554 4.643510 3.333491 2.805418 5.652893 19 H 5.825707 5.404900 4.280413 3.894630 6.680417 20 C 4.822287 3.946736 2.845744 3.202071 5.638687 21 H 5.825692 4.898628 3.894666 4.280457 6.680428 22 H 5.004664 4.025035 2.805535 3.333672 5.653024 23 O 1.420531 2.288100 2.259516 1.392863 2.074981 6 7 8 9 10 6 H 0.000000 7 H 4.046424 0.000000 8 H 4.046426 2.692450 0.000000 9 C 4.301010 2.518152 3.701224 0.000000 10 H 4.650678 2.635618 4.484914 1.088927 0.000000 11 C 4.301079 3.701187 2.518138 2.732778 3.814561 12 H 4.650793 4.484866 2.635571 3.814561 4.890669 13 C 3.741863 3.464716 3.975471 1.382771 2.134905 14 H 3.608774 4.079430 4.831926 2.145442 2.458067 15 C 3.741914 3.975478 3.464694 2.401915 3.385363 16 H 3.608876 4.831952 4.079389 3.377784 4.268868 17 C 5.375480 3.450849 2.777553 2.559463 3.541361 18 H 5.719505 3.432872 2.339958 3.324382 4.211468 19 H 6.290630 4.500263 3.756921 3.280755 4.223402 20 C 5.375477 2.777564 3.450969 1.514628 2.218835 21 H 6.290576 3.756979 4.500373 2.129084 2.585979 22 H 5.719583 2.340041 3.433127 2.155766 2.505035 23 O 2.062524 3.257680 2.109946 3.853436 4.539895 11 12 13 14 15 11 C 0.000000 12 H 1.088927 0.000000 13 C 2.401914 3.385364 0.000000 14 H 3.377781 4.268867 1.087078 0.000000 15 C 1.382770 2.134908 1.411435 2.167298 0.000000 16 H 2.145440 2.458071 2.167298 2.490687 1.087077 17 C 1.514628 2.218829 2.922559 4.009107 2.518490 18 H 2.155761 2.505047 3.844584 4.922931 3.387204 19 H 2.129090 2.585946 3.499812 4.542109 3.005127 20 C 2.559466 3.541365 2.518478 3.491873 2.922545 21 H 3.280689 4.223334 3.005052 3.866746 3.499708 22 H 3.324443 4.211537 3.387218 4.289342 3.844620 23 O 2.931949 3.069318 3.555210 4.010618 3.067603 16 17 18 19 20 16 H 0.000000 17 C 3.491884 0.000000 18 H 4.289332 1.098321 0.000000 19 H 3.866816 1.098724 1.746799 0.000000 20 C 4.009091 1.557667 2.203812 2.181359 0.000000 21 H 4.541989 2.181360 2.897287 2.279777 1.098724 22 H 4.922974 2.203808 2.343549 2.897222 1.098321 23 O 3.222808 3.946723 4.024966 4.898622 4.375033 21 22 23 21 H 0.000000 22 H 1.746804 0.000000 23 O 5.404889 4.643664 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 -2.587459 -0.000008 0.207530 2 8 0 -1.797162 -1.144052 -0.083106 3 6 0 -0.755786 -0.691700 -0.889927 4 6 0 -0.755789 0.691700 -0.889933 5 1 0 -3.494619 -0.000008 -0.422583 6 1 0 -2.855720 -0.000014 1.267686 7 1 0 -0.450576 -1.346220 -1.694840 8 1 0 -0.450602 1.346230 -1.694847 9 6 0 1.102811 -1.366383 0.286996 10 1 0 0.963951 -2.445328 0.238437 11 6 0 1.102853 1.366395 0.286917 12 1 0 0.964026 2.445341 0.238289 13 6 0 0.813606 -0.705672 1.466774 14 1 0 0.370297 -1.245266 2.299873 15 6 0 0.813637 0.705762 1.466735 16 1 0 0.370361 1.245421 2.299809 17 6 0 2.082729 0.778795 -0.707400 18 1 0 1.882763 1.171676 -1.713366 19 1 0 3.087776 1.139880 -0.449152 20 6 0 2.082754 -0.778873 -0.707309 21 1 0 3.087787 -1.139897 -0.448921 22 1 0 1.882889 -1.171874 -1.713247 23 8 0 -1.797146 1.144048 -0.083073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534217 0.9990734 0.9274472 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 649.1480599175 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-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. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.10D-13 1.14D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.08D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18123 2.18372 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76758 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01188 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653406 0.265670 -0.062515 -0.062514 0.344923 0.370048 2 O 0.265670 8.198868 0.232653 -0.040898 -0.050473 -0.034081 3 C -0.062515 0.232653 4.925822 0.511382 0.005053 0.005086 4 C -0.062514 -0.040898 0.511382 4.925836 0.005053 0.005086 5 H 0.344923 -0.050473 0.005053 0.005053 0.685952 -0.067645 6 H 0.370048 -0.034081 0.005086 0.005086 -0.067645 0.603071 7 H 0.005511 -0.034867 0.363411 -0.045551 0.000721 -0.000316 8 H 0.005511 0.002095 -0.045551 0.363411 0.000721 -0.000316 9 C 0.001062 -0.020446 0.108682 -0.005098 -0.000104 0.000223 10 H -0.000074 0.000695 -0.008925 0.000944 0.000000 0.000003 11 C 0.001062 -0.000063 -0.005099 0.108682 -0.000104 0.000223 12 H -0.000074 -0.000014 0.000944 -0.008925 0.000000 0.000003 13 C 0.002094 0.001624 -0.014277 -0.027139 0.000173 -0.000027 14 H 0.000109 0.000455 0.000046 0.000247 0.000002 0.000088 15 C 0.002093 0.002494 -0.027138 -0.014278 0.000173 -0.000027 16 H 0.000109 -0.000013 0.000247 0.000046 0.000002 0.000088 17 C 0.000003 0.000172 -0.008677 -0.016331 0.000003 -0.000003 18 H -0.000011 -0.000004 0.000464 -0.005289 0.000001 -0.000001 19 H 0.000000 -0.000001 0.000388 0.002106 0.000000 0.000000 20 C 0.000003 0.000367 -0.016332 -0.008677 0.000003 -0.000003 21 H 0.000000 -0.000024 0.002106 0.000388 0.000000 0.000000 22 H -0.000011 0.000142 -0.005288 0.000464 0.000001 -0.000001 23 O 0.265668 -0.046016 -0.040896 0.232646 -0.050469 -0.034081 7 8 9 10 11 12 1 C 0.005511 0.005511 0.001062 -0.000074 0.001062 -0.000074 2 O -0.034867 0.002095 -0.020446 0.000695 -0.000063 -0.000014 3 C 0.363411 -0.045551 0.108682 -0.008925 -0.005099 0.000944 4 C -0.045551 0.363411 -0.005098 0.000944 0.108682 -0.008925 5 H 0.000721 0.000721 -0.000104 0.000000 -0.000104 0.000000 6 H -0.000316 -0.000316 0.000223 0.000003 0.000223 0.000003 7 H 0.566953 -0.000242 -0.025385 0.000007 0.001566 -0.000045 8 H -0.000242 0.566950 0.001566 -0.000045 -0.025386 0.000007 9 C -0.025385 0.001566 4.996749 0.361728 -0.023076 0.000197 10 H 0.000007 -0.000045 0.361728 0.610156 0.000197 -0.000003 11 C 0.001566 -0.025386 -0.023076 0.000197 4.996742 0.361728 12 H -0.000045 0.000007 0.000197 -0.000003 0.361728 0.610157 13 C -0.000241 0.001155 0.567558 -0.038391 -0.040452 0.007059 14 H -0.000105 0.000012 -0.049076 -0.007911 0.005863 -0.000146 15 C 0.001155 -0.000242 -0.040453 0.007059 0.567563 -0.038390 16 H 0.000012 -0.000105 0.005863 -0.000146 -0.049076 -0.007911 17 C 0.000177 -0.002067 -0.035090 0.005215 0.371241 -0.053192 18 H -0.000511 0.007913 0.001629 -0.000165 -0.037710 -0.001211 19 H 0.000014 -0.000275 0.002206 -0.000109 -0.034289 -0.000543 20 C -0.002065 0.000177 0.371238 -0.053191 -0.035091 0.005215 21 H -0.000275 0.000014 -0.034290 -0.000542 0.002205 -0.000109 22 H 0.007911 -0.000510 -0.037708 -0.001212 0.001629 -0.000165 23 O 0.002095 -0.034865 -0.000063 -0.000014 -0.020446 0.000694 13 14 15 16 17 18 1 C 0.002094 0.000109 0.002093 0.000109 0.000003 -0.000011 2 O 0.001624 0.000455 0.002494 -0.000013 0.000172 -0.000004 3 C -0.014277 0.000046 -0.027138 0.000247 -0.008677 0.000464 4 C -0.027139 0.000247 -0.014278 0.000046 -0.016331 -0.005289 5 H 0.000173 0.000002 0.000173 0.000002 0.000003 0.000001 6 H -0.000027 0.000088 -0.000027 0.000088 -0.000003 -0.000001 7 H -0.000241 -0.000105 0.001155 0.000012 0.000177 -0.000511 8 H 0.001155 0.000012 -0.000242 -0.000105 -0.002067 0.007913 9 C 0.567558 -0.049076 -0.040453 0.005863 -0.035090 0.001629 10 H -0.038391 -0.007911 0.007059 -0.000146 0.005215 -0.000165 11 C -0.040452 0.005863 0.567563 -0.049076 0.371241 -0.037710 12 H 0.007059 -0.000146 -0.038390 -0.007911 -0.053192 -0.001211 13 C 4.863746 0.366954 0.513840 -0.050071 -0.030118 0.000899 14 H 0.366954 0.612034 -0.050070 -0.007056 -0.000116 0.000016 15 C 0.513840 -0.050070 4.863733 0.366954 -0.024796 0.003489 16 H -0.050071 -0.007056 0.366954 0.612034 0.005622 -0.000185 17 C -0.030118 -0.000116 -0.024796 0.005622 5.075083 0.356909 18 H 0.000899 0.000016 0.003489 -0.000185 0.356909 0.625251 19 H 0.001827 -0.000002 -0.005805 -0.000064 0.368640 -0.043451 20 C -0.024796 0.005622 -0.030116 -0.000116 0.329148 -0.028743 21 H -0.005807 -0.000064 0.001827 -0.000002 -0.035153 0.004711 22 H 0.003490 -0.000185 0.000899 0.000016 -0.028744 -0.011486 23 O 0.002495 -0.000013 0.001625 0.000455 0.000367 0.000142 19 20 21 22 23 1 C 0.000000 0.000003 0.000000 -0.000011 0.265668 2 O -0.000001 0.000367 -0.000024 0.000142 -0.046016 3 C 0.000388 -0.016332 0.002106 -0.005288 -0.040896 4 C 0.002106 -0.008677 0.000388 0.000464 0.232646 5 H 0.000000 0.000003 0.000000 0.000001 -0.050469 6 H 0.000000 -0.000003 0.000000 -0.000001 -0.034081 7 H 0.000014 -0.002065 -0.000275 0.007911 0.002095 8 H -0.000275 0.000177 0.000014 -0.000510 -0.034865 9 C 0.002206 0.371238 -0.034290 -0.037708 -0.000063 10 H -0.000109 -0.053191 -0.000542 -0.001212 -0.000014 11 C -0.034289 -0.035091 0.002205 0.001629 -0.020446 12 H -0.000543 0.005215 -0.000109 -0.000165 0.000694 13 C 0.001827 -0.024796 -0.005807 0.003490 0.002495 14 H -0.000002 0.005622 -0.000064 -0.000185 -0.000013 15 C -0.005805 -0.030116 0.001827 0.000899 0.001625 16 H -0.000064 -0.000116 -0.000002 0.000016 0.000455 17 C 0.368640 0.329148 -0.035153 -0.028744 0.000367 18 H -0.043451 -0.028743 0.004711 -0.011486 0.000142 19 H 0.601475 -0.035153 -0.010678 0.004711 -0.000024 20 C -0.035153 5.075079 0.368641 0.356912 0.000172 21 H -0.010678 0.368641 0.601473 -0.043450 -0.000001 22 H 0.004711 0.356912 -0.043450 0.625244 -0.000004 23 O -0.000024 0.000172 -0.000001 -0.000004 8.198875 Mulliken charges: 1 1 C 0.207924 2 O -0.478335 3 C 0.078413 4 C 0.078408 5 H 0.126015 6 H 0.152579 7 H 0.160068 8 H 0.160069 9 C -0.147908 10 H 0.124724 11 C -0.147907 12 H 0.124724 13 C -0.101595 14 H 0.123298 15 C -0.101590 16 H 0.123298 17 C -0.278294 18 H 0.127344 19 H 0.149026 20 C -0.278294 21 H 0.149027 22 H 0.127346 23 O -0.478341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486519 2 O -0.478335 3 C 0.238481 4 C 0.238478 9 C -0.023185 11 C -0.023184 13 C 0.021703 15 C 0.021709 17 C -0.001924 20 C -0.001921 23 O -0.478341 APT charges: 1 1 C 0.812935 2 O -0.647135 3 C 0.311555 4 C 0.311532 5 H -0.128394 6 H -0.052741 7 H 0.010278 8 H 0.010277 9 C 0.096362 10 H -0.023347 11 C 0.096359 12 H -0.023348 13 C -0.068054 14 H 0.007986 15 C -0.068046 16 H 0.007987 17 C 0.094288 18 H -0.045914 19 H -0.051917 20 C 0.094288 21 H -0.051917 22 H -0.045912 23 O -0.647123 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.631800 2 O -0.647135 3 C 0.321833 4 C 0.321809 9 C 0.073015 11 C 0.073012 13 C -0.060068 15 C -0.060059 17 C -0.003542 20 C -0.003542 23 O -0.647123 Electronic spatial extent (au): = 1485.1475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= -2.8242 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= 0.0000 XZ= -2.8242 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7697 YYY= 0.0002 ZZZ= -0.9038 XYY= 4.0793 XXY= -0.0002 XXZ= 0.4500 XZZ= -11.0206 YZZ= 0.0000 YYZ= -2.8064 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8757 YYYY= -453.5196 ZZZZ= -374.8205 XXXY= 0.0003 XXXZ= -18.8575 YYYX= 0.0003 YYYZ= -0.0001 ZZZX= -10.3959 ZZZY= 0.0008 XXYY= -281.2171 XXZZ= -255.2231 YYZZ= -134.5005 XXYZ= -0.0007 YYXZ= -1.1866 ZZXY= -0.0001 N-N= 6.491480599175D+02 E-N=-2.463403894274D+03 KE= 4.958692881947D+02 Exact polarizability: 113.355 0.000 96.187 1.770 0.000 95.221 Approx polarizability: 162.474 0.001 176.000 16.889 0.000 166.127 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 --- -520.9348 -6.3791 -4.7041 -4.5936 0.0009 0.0009 Low frequencies --- 0.0010 65.8927 111.1366 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1839159 6.7620739 5.4529936 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 -- -520.9348 65.8822 111.1359 Red. masses -- 7.0575 3.4206 2.2872 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2871 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.11 0.00 0.13 0.00 0.24 2 8 0.01 0.00 -0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 3 6 0.28 -0.10 0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 4 6 0.28 0.10 0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 5 1 0.01 0.00 0.01 0.00 0.03 0.00 -0.13 0.00 0.62 6 1 0.03 0.00 -0.01 0.00 0.26 0.00 0.55 0.00 0.35 7 1 -0.21 0.16 -0.19 -0.08 -0.19 0.14 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 0.09 -0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 10 1 -0.13 0.06 -0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 11 6 -0.28 -0.09 -0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 12 1 -0.13 -0.06 -0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 13 6 -0.01 0.06 0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 14 1 0.20 0.00 0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 15 6 -0.01 -0.06 0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 16 1 0.20 0.00 0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 17 6 0.00 0.00 -0.01 0.02 0.07 0.11 0.02 0.00 0.04 18 1 0.11 -0.01 -0.03 0.20 0.21 0.13 0.06 0.00 0.03 19 1 -0.06 0.02 0.15 -0.01 0.01 0.33 0.01 0.00 0.08 20 6 0.00 0.00 -0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 21 1 -0.06 -0.02 0.15 0.01 0.01 -0.33 0.01 0.00 0.08 22 1 0.11 0.01 -0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 23 8 0.01 0.00 -0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8499 162.6327 167.6427 Red. masses -- 4.4026 2.6030 4.6578 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 2 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 3 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 4 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 5 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 6 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 7 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 8 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 9 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 10 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 11 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 12 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 13 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 14 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 15 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 16 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 17 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 18 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 19 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 20 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 21 1 -0.20 -0.18 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 22 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 23 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 7 8 9 A A A Frequencies -- 232.5639 264.5703 391.1456 Red. masses -- 4.1725 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5610 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 2 8 0.20 0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 3 6 0.08 0.18 -0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 4 6 -0.08 0.18 0.03 -0.08 0.01 0.07 0.11 0.00 0.17 5 1 0.00 -0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 6 1 0.00 -0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 7 1 0.15 0.25 -0.05 -0.13 0.03 0.02 0.16 0.03 0.17 8 1 -0.15 0.25 0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 9 6 0.07 -0.06 0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 10 1 0.01 -0.05 0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 11 6 -0.07 -0.06 -0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 12 1 -0.01 -0.05 -0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 13 6 0.05 0.01 0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 14 1 0.08 0.02 0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 15 6 -0.05 0.01 -0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 16 1 -0.08 0.02 -0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 17 6 0.05 -0.12 0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 18 1 0.28 -0.05 0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 19 1 0.02 -0.21 0.29 0.18 0.01 0.29 0.05 0.02 -0.30 20 6 -0.05 -0.12 -0.06 0.24 0.00 0.07 0.01 0.01 -0.10 21 1 -0.02 -0.21 -0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 22 1 -0.28 -0.05 -0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 23 8 -0.20 0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 10 11 12 A A A Frequencies -- 527.5277 549.2879 582.5752 Red. masses -- 3.2828 5.4809 3.8357 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0238 0.0082 1.1337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 2 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 0.04 -0.01 0.09 3 6 0.12 0.01 0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 4 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 5 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 6 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 1 0.05 0.05 0.03 0.01 -0.04 0.03 -0.36 0.05 -0.34 8 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 0.36 0.05 0.34 9 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 -0.07 0.03 -0.04 10 1 0.04 0.00 0.02 -0.09 0.07 0.09 -0.04 0.03 0.02 11 6 0.09 0.02 0.05 -0.08 0.06 0.16 0.07 0.03 0.04 12 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 0.04 0.03 -0.02 13 6 0.23 -0.03 0.08 0.07 0.18 -0.20 0.12 0.03 0.02 14 1 0.52 -0.08 0.21 0.04 0.02 -0.31 0.28 0.00 0.09 15 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 -0.12 0.03 -0.02 16 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 -0.28 0.00 -0.09 17 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 18 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 19 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 0.06 -0.02 -0.16 20 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 21 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 -0.06 -0.02 0.16 22 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 23 8 0.03 0.01 0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.09 13 14 15 A A A Frequencies -- 597.3796 700.9953 744.6182 Red. masses -- 5.4916 1.1696 6.5792 Frc consts -- 1.1546 0.3386 2.1493 IR Inten -- 2.4052 19.8466 1.5317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 2 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 3 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 4 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 5 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 6 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 7 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 8 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 9 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 10 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 11 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 12 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 13 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 14 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 15 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 16 1 -0.04 0.22 0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 17 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 18 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 19 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 20 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 21 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 22 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 23 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.2002 817.5871 818.3826 Red. masses -- 1.1467 1.6033 1.5533 Frc consts -- 0.4123 0.6315 0.6129 IR Inten -- 15.4351 0.9383 26.6248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 8 0.00 0.01 0.00 0.03 0.04 -0.02 -0.01 0.03 0.01 3 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 0.12 -0.07 -0.03 4 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 -0.12 -0.07 0.03 5 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 6 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 7 1 0.38 -0.18 0.33 -0.01 -0.02 -0.04 -0.40 0.20 -0.48 8 1 0.38 0.18 0.33 0.01 -0.02 0.04 0.40 0.20 0.48 9 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 0.01 0.00 0.01 10 1 0.12 0.02 0.03 0.49 -0.14 0.29 0.02 0.00 0.02 11 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 -0.01 0.00 -0.01 12 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 -0.02 0.00 -0.02 13 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 -0.01 0.00 0.03 14 1 0.27 -0.08 0.09 0.28 -0.01 0.07 -0.13 0.05 0.00 15 6 -0.04 0.00 -0.02 0.07 0.04 0.08 0.01 0.00 -0.03 16 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 0.13 0.05 0.00 17 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 -0.04 0.00 0.01 18 1 0.19 0.10 -0.02 -0.10 0.02 0.04 0.06 0.02 0.00 19 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 -0.07 0.02 0.11 20 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 0.04 0.00 -0.01 21 1 -0.05 0.10 0.20 -0.10 0.01 0.15 0.07 0.02 -0.11 22 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 -0.06 0.02 0.00 23 8 0.00 -0.01 0.00 -0.03 0.04 0.02 0.01 0.03 -0.01 19 20 21 A A A Frequencies -- 837.5951 849.3855 866.8325 Red. masses -- 1.9908 1.6201 3.8473 Frc consts -- 0.8229 0.6886 1.7033 IR Inten -- 0.6361 1.7942 11.9643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 3 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 4 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 5 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 7 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 8 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 9 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 10 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 11 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 12 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 13 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 14 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 15 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 16 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 17 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 18 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 19 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 20 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 21 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 22 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8664 961.4588 961.7344 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1784 0.7962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 2 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 3 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 4 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 5 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 6 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 7 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.03 0.00 0.01 8 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.00 -0.01 9 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.02 -0.10 0.00 10 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.05 -0.11 0.11 11 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.02 -0.10 0.00 12 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.05 -0.11 -0.11 13 6 0.02 -0.04 -0.05 0.05 0.02 0.01 0.12 0.04 -0.03 14 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.14 -0.53 0.12 -0.32 15 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 -0.12 0.04 0.03 16 1 0.10 -0.23 0.24 -0.31 -0.09 -0.14 0.53 0.12 0.32 17 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 0.07 0.04 -0.01 18 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 19 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 20 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 -0.07 0.04 0.01 21 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 22 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 23 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.1140 1008.1376 1016.8872 Red. masses -- 3.5436 1.7772 5.8221 Frc consts -- 1.9730 1.0642 3.5471 IR Inten -- 62.0307 6.3553 2.3006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 2 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 3 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 4 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 5 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 6 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 7 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 8 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 9 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 10 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 11 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 12 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 13 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 14 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 15 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 16 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 17 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 18 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 19 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 20 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 21 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 22 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 23 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9451 1051.8555 1072.3411 Red. masses -- 2.8538 2.0157 1.8904 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6114 5.3942 82.5969 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 2 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 3 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 4 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 5 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 6 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 7 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 8 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 9 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 10 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 11 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 12 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 13 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 14 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 15 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 16 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 17 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 18 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 19 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 20 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 21 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 22 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 23 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2106 1111.3716 1163.9639 Red. masses -- 3.0192 1.7462 1.5058 Frc consts -- 2.0757 1.2707 1.2019 IR Inten -- 1.4114 4.7906 9.4440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 2 8 -0.12 0.05 0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 3 6 0.13 0.00 -0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 4 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 5 1 0.00 0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 6 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 7 1 0.60 -0.07 0.07 0.05 0.08 -0.02 0.07 0.13 -0.07 8 1 -0.60 -0.07 -0.07 0.05 -0.08 -0.02 0.07 -0.13 -0.07 9 6 -0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 10 1 -0.02 -0.01 0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 11 6 0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 12 1 0.02 -0.01 -0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 13 6 0.01 0.00 -0.01 0.01 0.10 -0.04 0.00 0.00 0.00 14 1 0.02 -0.02 -0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 15 6 -0.01 0.00 0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 16 1 -0.02 -0.02 0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 17 6 0.00 0.00 -0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 18 1 0.03 0.03 -0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 19 1 -0.01 -0.03 0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 20 6 0.00 0.00 0.02 0.03 0.11 -0.04 0.00 0.00 0.00 21 1 0.01 -0.03 -0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 22 1 -0.03 0.03 0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 23 8 0.12 0.05 -0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6598 1191.3302 1198.8532 Red. masses -- 1.1790 1.1627 1.9778 Frc consts -- 0.9798 0.9723 1.6748 IR Inten -- 65.2827 0.0072 235.6673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 2 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 3 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 4 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 5 1 0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 -0.05 6 1 -0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 0.04 7 1 -0.03 -0.06 0.07 0.03 0.00 0.01 -0.37 -0.35 0.20 8 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 -0.37 0.35 0.20 9 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 0.01 0.00 0.00 10 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 -0.13 0.01 0.19 11 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 0.01 0.00 0.00 12 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 -0.13 -0.01 0.19 13 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.01 14 1 -0.06 0.37 0.22 -0.06 0.36 0.21 0.03 -0.21 -0.13 15 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 16 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 0.03 0.21 -0.13 17 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 0.05 -0.12 -0.05 19 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 0.04 -0.10 -0.02 20 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 0.04 0.10 -0.02 22 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 0.05 0.12 -0.05 23 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5742 1233.9210 1290.5921 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3208 4.8111 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.02 0.00 -0.03 0.01 0.00 0.00 0.01 0.01 -0.01 4 6 -0.02 0.00 0.03 0.01 0.00 0.00 -0.01 0.01 0.01 5 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 6 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 -0.03 -0.06 0.04 8 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 0.03 -0.06 -0.04 9 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 -0.01 -0.01 11 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 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 -0.01 0.01 0.00 0.00 0.00 -0.01 14 1 0.00 0.01 0.00 -0.02 0.17 0.09 0.01 0.02 0.01 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 16 1 0.00 0.01 0.00 -0.02 -0.17 0.09 -0.01 0.02 -0.01 17 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 18 1 0.00 0.00 0.00 0.15 -0.22 -0.15 0.09 -0.42 -0.14 19 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.48 0.15 20 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 21 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.48 -0.15 22 1 0.00 0.00 0.00 0.15 0.22 -0.15 -0.09 -0.42 0.14 23 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0126 1324.0188 1370.2916 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8575 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 4 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 5 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 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 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 10 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 11 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 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 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 14 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 15 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 16 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 17 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 18 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 19 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 20 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 21 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 22 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 23 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1426 1459.6383 1461.2566 Red. masses -- 1.5824 1.3464 2.8437 Frc consts -- 1.8408 1.6900 3.5775 IR Inten -- 2.7880 5.4393 58.7523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 2 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 3 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 4 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 5 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 6 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 7 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 8 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 9 6 0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 0.05 10 1 -0.15 0.05 0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 11 6 -0.06 0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 12 1 0.15 0.05 -0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 13 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 14 1 -0.06 0.40 0.25 0.00 0.01 0.01 0.01 0.12 0.08 15 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 0.09 -0.05 16 1 0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 17 6 0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 18 1 -0.11 0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 19 1 -0.06 0.18 0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 20 6 -0.06 -0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 21 1 0.06 0.18 -0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 22 1 0.11 0.23 -0.08 0.01 0.00 0.00 0.02 0.20 -0.10 23 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 46 47 48 A A A Frequencies -- 1483.5684 1518.1614 1539.0061 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7007 0.8048 9.8834 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 0.01 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 4 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 5 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 6 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 7 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 8 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 9 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 10 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 11 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 12 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 13 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 14 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 15 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 16 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 17 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 18 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 19 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 20 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 21 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 22 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.9765 1573.4666 1613.1501 Red. masses -- 2.6935 1.2347 3.8025 Frc consts -- 3.9066 1.8011 5.8301 IR Inten -- 18.6409 1.1958 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 2 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.13 -0.01 0.01 0.05 -0.01 0.01 0.00 0.00 4 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 -0.01 0.00 0.00 5 1 -0.23 0.00 0.36 0.38 0.00 -0.57 0.00 0.00 0.00 6 1 -0.38 0.00 -0.12 0.66 0.00 0.19 0.00 0.00 0.00 7 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 -0.02 0.01 -0.02 8 1 -0.08 0.05 0.13 -0.04 0.02 0.04 0.02 0.01 0.02 9 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 -0.08 0.09 0.21 10 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 -0.24 11 6 0.03 0.08 -0.09 0.01 0.02 -0.02 0.08 0.09 -0.21 12 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 0.24 13 6 -0.02 0.19 0.09 0.00 0.05 0.02 0.07 -0.12 -0.21 14 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 15 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 -0.07 -0.12 0.21 16 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 17 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 18 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 19 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 -0.03 -0.05 0.13 20 6 0.02 0.02 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 21 1 -0.06 0.04 0.26 -0.01 0.00 0.06 0.03 -0.05 -0.13 22 1 -0.31 0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7188 3016.5033 3032.3300 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6932 36.2162 76.5048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 6 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.01 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 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 18 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.16 -0.42 19 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 20 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 21 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 22 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.42 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4184 3058.2835 3111.4802 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7202 54.7744 40.9673 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 0.01 0.00 -0.09 2 8 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 0.12 0.00 0.07 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 0.01 -0.05 0.04 0.00 0.05 0.00 0.00 0.00 18 1 0.11 -0.20 0.54 -0.10 0.19 -0.49 0.00 0.00 0.00 19 1 0.36 0.13 0.09 -0.42 -0.15 -0.10 0.00 0.00 0.00 20 6 0.04 0.01 0.05 0.04 0.00 0.05 0.00 0.00 0.00 21 1 -0.36 0.13 -0.08 -0.42 0.15 -0.10 0.00 0.00 0.00 22 1 -0.11 -0.21 -0.54 -0.10 -0.19 -0.49 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3514 3163.3287 3182.8050 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0085 2.4060 29.6834 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 8 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 1 0.00 -0.01 -0.01 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 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 10 1 0.08 0.62 0.03 0.09 0.67 0.03 0.04 0.31 0.02 11 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 12 1 -0.08 0.62 -0.03 0.09 -0.67 0.03 -0.04 0.31 -0.02 13 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.04 14 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 0.26 0.31 -0.49 15 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.04 16 1 0.13 -0.16 -0.24 -0.08 0.11 0.16 -0.26 0.31 0.49 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 19 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6376 3240.2251 3259.6075 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2847 0.3588 8.2296 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 8 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 0.02 -0.04 -0.04 0.02 -0.04 -0.04 4 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.20 0.44 0.51 8 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 9 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.887151806.414991945.92337 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 0.00000 Z 0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.5 (Joules/Mol) 121.38778 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 159.90 189.70 233.99 241.20 (Kelvin) 334.61 380.66 562.77 758.99 790.30 838.19 859.49 1008.57 1071.34 1123.97 1176.32 1177.47 1205.11 1222.07 1247.18 1332.11 1383.32 1383.72 1398.65 1450.48 1463.07 1474.67 1513.38 1542.86 1554.18 1599.01 1674.68 1708.78 1714.06 1724.88 1744.62 1775.33 1856.87 1877.62 1904.97 1971.54 2021.68 2100.09 2102.42 2134.52 2184.29 2214.28 2257.40 2263.86 2320.96 4268.44 4340.07 4362.84 4364.41 4400.18 4476.72 4547.04 4551.32 4579.34 4602.12 4661.96 4689.84 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 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= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.632 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 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133013D-72 -72.876104 -167.803431 Total V=0 0.126371D+17 16.101648 37.075415 Vib (Bot) 0.279698D-86 -86.553311 -199.296364 Vib (Bot) 1 0.313218D+01 0.495846 1.141728 Vib (Bot) 2 0.184245D+01 0.265395 0.611095 Vib (Bot) 3 0.154547D+01 0.189061 0.435329 Vib (Bot) 4 0.124207D+01 0.094145 0.216777 Vib (Bot) 5 0.120303D+01 0.080278 0.184847 Vib (Bot) 6 0.845946D+00 -0.072657 -0.167300 Vib (Bot) 7 0.732479D+00 -0.135205 -0.311321 Vib (Bot) 8 0.458611D+00 -0.338555 -0.779552 Vib (Bot) 9 0.303865D+00 -0.517320 -1.191173 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252123 Vib (Bot) 11 0.260892D+00 -0.583540 -1.343650 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383772 Vib (V=0) 0.265730D+03 2.424441 5.582483 Vib (V=0) 1 0.367183D+01 0.564883 1.300691 Vib (V=0) 2 0.240909D+01 0.381853 0.879248 Vib (V=0) 3 0.212434D+01 0.327224 0.753461 Vib (V=0) 4 0.183893D+01 0.264565 0.609183 Vib (V=0) 5 0.180280D+01 0.255948 0.589342 Vib (V=0) 6 0.148266D+01 0.171042 0.393839 Vib (V=0) 7 0.138686D+01 0.142033 0.327044 Vib (V=0) 8 0.117847D+01 0.071319 0.164219 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645101D+06 5.809628 13.377162 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002324 -0.000003966 0.000001094 2 8 0.000000957 0.000001584 0.000003404 3 6 -0.000001982 -0.000000148 -0.000002155 4 6 0.000001879 -0.000002631 0.000003309 5 1 0.000000010 -0.000001591 0.000002374 6 1 -0.000000536 0.000000372 0.000001662 7 1 0.000001452 0.000000531 0.000000753 8 1 0.000000749 0.000000339 0.000000559 9 6 -0.000000218 0.000002133 -0.000000266 10 1 -0.000000007 -0.000000001 -0.000000774 11 6 0.000000121 -0.000001986 -0.000002036 12 1 -0.000000142 -0.000000068 0.000000110 13 6 -0.000000283 -0.000001053 0.000000327 14 1 -0.000001367 -0.000000133 -0.000000031 15 6 -0.000001075 0.000001093 0.000000723 16 1 -0.000001243 -0.000000011 -0.000000026 17 6 -0.000001016 0.000002555 -0.000001660 18 1 0.000000994 0.000000745 -0.000001346 19 1 -0.000000249 0.000001074 -0.000000964 20 6 0.000000602 -0.000003049 -0.000001850 21 1 -0.000000161 -0.000001029 -0.000001341 22 1 0.000000928 -0.000000630 -0.000001221 23 8 0.000002909 0.000005871 -0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005871 RMS 0.000001622 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004725 RMS 0.000000694 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24538 0.25587 0.26775 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42544 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R8 R10 D10 D15 D38 1 -0.56945 -0.56944 0.17308 -0.17307 -0.15254 D8 D45 D59 D69 D52 1 0.15254 0.12040 -0.12040 0.11463 -0.11463 Angle between quadratic step and forces= 81.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68439 0.00000 0.00000 0.00000 0.00000 2.68440 R2 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R4 2.68441 0.00000 0.00000 -0.00002 -0.00002 2.68440 R5 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R6 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R7 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R8 4.34831 0.00000 0.00000 0.00001 0.00001 4.34832 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 4.34832 0.00000 0.00000 0.00001 0.00001 4.34832 R11 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R17 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R18 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R19 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R20 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R21 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 A1 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A2 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A3 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A4 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A5 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A6 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A7 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A8 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A9 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A10 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A11 2.22087 0.00000 0.00000 0.00001 0.00001 2.22089 A12 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A13 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A14 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A15 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A16 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A17 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A18 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A19 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A20 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A21 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A22 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A23 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A24 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A25 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A26 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A27 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A28 1.64392 0.00000 0.00000 0.00002 0.00002 1.64394 A29 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A30 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A31 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A32 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A33 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A34 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A35 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A36 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A37 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A38 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A39 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A40 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A41 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A42 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A43 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A44 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A45 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A46 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A47 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A48 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A49 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A50 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 D1 1.78325 0.00000 0.00000 0.00000 0.00000 1.78325 D2 -2.37603 0.00000 0.00000 0.00000 0.00000 -2.37604 D3 -0.30144 0.00000 0.00000 0.00000 0.00000 -0.30144 D4 0.30146 0.00000 0.00000 -0.00002 -0.00002 0.30144 D5 -1.78322 0.00000 0.00000 -0.00003 -0.00003 -1.78325 D6 2.37606 0.00000 0.00000 -0.00002 -0.00002 2.37604 D7 0.18715 0.00000 0.00000 0.00002 0.00002 0.18717 D8 -2.47175 0.00000 0.00000 0.00001 0.00001 -2.47174 D9 2.16063 0.00000 0.00000 0.00002 0.00002 2.16065 D10 -2.59237 0.00000 0.00000 -0.00003 -0.00003 -2.59239 D11 1.91797 0.00000 0.00000 -0.00003 -0.00003 1.91794 D12 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D13 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D14 -1.77282 0.00000 0.00000 -0.00003 -0.00003 -1.77285 D15 2.59242 0.00000 0.00000 -0.00003 -0.00003 2.59239 D16 1.77288 0.00000 0.00000 -0.00003 -0.00003 1.77285 D17 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D18 -1.91790 0.00000 0.00000 -0.00004 -0.00004 -1.91794 D19 1.11266 0.00000 0.00000 0.00004 0.00004 1.11270 D20 -1.00148 0.00000 0.00000 0.00004 0.00004 -1.00145 D21 -3.12505 0.00000 0.00000 0.00004 0.00004 -3.12502 D22 3.11062 0.00000 0.00000 0.00004 0.00004 3.11066 D23 0.99648 0.00000 0.00000 0.00003 0.00003 0.99651 D24 -1.12709 0.00000 0.00000 0.00003 0.00003 -1.12706 D25 -0.92577 0.00000 0.00000 0.00004 0.00004 -0.92572 D26 -3.03991 0.00000 0.00000 0.00004 0.00004 -3.03987 D27 1.11971 0.00000 0.00000 0.00004 0.00004 1.11975 D28 -3.11069 0.00000 0.00000 0.00003 0.00003 -3.11066 D29 -0.99654 0.00000 0.00000 0.00003 0.00003 -0.99651 D30 1.12704 0.00000 0.00000 0.00002 0.00002 1.12706 D31 0.92568 0.00000 0.00000 0.00004 0.00004 0.92572 D32 3.03983 0.00000 0.00000 0.00004 0.00004 3.03987 D33 -1.11977 0.00000 0.00000 0.00003 0.00003 -1.11975 D34 -1.11274 0.00000 0.00000 0.00004 0.00004 -1.11270 D35 1.00141 0.00000 0.00000 0.00004 0.00004 1.00145 D36 3.12499 0.00000 0.00000 0.00003 0.00003 3.12502 D37 -0.18720 0.00000 0.00000 0.00003 0.00003 -0.18717 D38 2.47172 0.00000 0.00000 0.00003 0.00003 2.47174 D39 -2.16068 0.00000 0.00000 0.00003 0.00003 -2.16065 D40 1.73969 0.00000 0.00000 0.00000 0.00000 1.73970 D41 -1.15235 0.00000 0.00000 0.00000 0.00000 -1.15234 D42 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D43 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D44 -2.81017 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D45 0.58097 0.00000 0.00000 -0.00001 -0.00001 0.58096 D46 1.21337 0.00000 0.00000 0.00005 0.00005 1.21342 D47 -2.96124 0.00000 0.00000 0.00004 0.00004 -2.96120 D48 -0.96158 0.00000 0.00000 0.00005 0.00005 -0.96153 D49 3.00530 0.00000 0.00000 0.00004 0.00004 3.00534 D50 -1.16932 0.00000 0.00000 0.00004 0.00004 -1.16928 D51 0.83035 0.00000 0.00000 0.00004 0.00004 0.83039 D52 -0.55054 0.00000 0.00000 0.00007 0.00007 -0.55048 D53 1.55803 0.00000 0.00000 0.00006 0.00006 1.55809 D54 -2.72549 0.00000 0.00000 0.00006 0.00006 -2.72543 D55 1.15234 0.00000 0.00000 0.00001 0.00001 1.15234 D56 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D57 2.98723 0.00000 0.00000 0.00001 0.00001 2.98724 D58 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D59 -0.58095 0.00000 0.00000 -0.00001 -0.00001 -0.58096 D60 2.81019 0.00000 0.00000 -0.00001 -0.00001 2.81018 D61 0.96147 0.00000 0.00000 0.00006 0.00006 0.96153 D62 2.96113 0.00000 0.00000 0.00007 0.00007 2.96120 D63 -1.21348 0.00000 0.00000 0.00006 0.00006 -1.21342 D64 -0.83043 0.00000 0.00000 0.00004 0.00004 -0.83039 D65 1.16923 0.00000 0.00000 0.00006 0.00006 1.16928 D66 -3.00538 0.00000 0.00000 0.00004 0.00004 -3.00534 D67 2.72536 0.00000 0.00000 0.00006 0.00006 2.72543 D68 -1.55816 0.00000 0.00000 0.00007 0.00007 -1.55809 D69 0.55041 0.00000 0.00000 0.00006 0.00006 0.55048 D70 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D71 2.89300 0.00000 0.00000 -0.00001 -0.00001 2.89298 D72 -2.89297 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D73 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D74 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D75 -2.09723 0.00000 0.00000 -0.00009 -0.00009 -2.09732 D76 2.16740 0.00000 0.00000 -0.00008 -0.00008 2.16732 D77 -2.16723 0.00000 0.00000 -0.00009 -0.00009 -2.16732 D78 2.01864 0.00000 0.00000 -0.00009 -0.00009 2.01855 D79 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D80 2.09741 0.00000 0.00000 -0.00010 -0.00010 2.09732 D81 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D82 -2.01846 0.00000 0.00000 -0.00009 -0.00009 -2.01855 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-2.776300D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4205 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,23) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3929 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3834 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0814 -DE/DX = 0.0 ! ! R8 R(3,9) 2.301 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0814 -DE/DX = 0.0 ! ! R10 R(4,11) 2.301 -DE/DX = 0.0 ! ! R11 R(4,23) 1.3929 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0889 -DE/DX = 0.0 ! ! R13 R(9,13) 1.3828 -DE/DX = 0.0 ! ! R14 R(9,20) 1.5146 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(11,15) 1.3828 -DE/DX = 0.0 ! ! R17 R(11,17) 1.5146 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0871 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4114 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0983 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0987 -DE/DX = 0.0 ! ! R23 R(17,20) 1.5577 -DE/DX = 0.0 ! ! R24 R(20,21) 1.0987 -DE/DX = 0.0 ! ! R25 R(20,22) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.8898 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5615 -DE/DX = 0.0 ! ! A3 A(2,1,23) 107.2922 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5838 -DE/DX = 0.0 ! ! A5 A(5,1,23) 109.8909 -DE/DX = 0.0 ! ! A6 A(6,1,23) 109.5606 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.8376 -DE/DX = 0.0 ! ! A8 A(2,3,4) 108.9515 -DE/DX = 0.0 ! ! A9 A(2,3,7) 116.462 -DE/DX = 0.0 ! ! A10 A(2,3,9) 102.2629 -DE/DX = 0.0 ! ! A11 A(4,3,7) 127.2467 -DE/DX = 0.0 ! ! A12 A(4,3,9) 107.0504 -DE/DX = 0.0 ! ! A13 A(7,3,9) 88.5829 -DE/DX = 0.0 ! ! A14 A(3,4,8) 127.2477 -DE/DX = 0.0 ! ! A15 A(3,4,11) 107.0503 -DE/DX = 0.0 ! ! A16 A(3,4,23) 108.951 -DE/DX = 0.0 ! ! A17 A(8,4,11) 88.582 -DE/DX = 0.0 ! ! A18 A(8,4,23) 116.4618 -DE/DX = 0.0 ! ! A19 A(11,4,23) 102.2633 -DE/DX = 0.0 ! ! A20 A(3,9,10) 99.4805 -DE/DX = 0.0 ! ! A21 A(3,9,13) 97.3168 -DE/DX = 0.0 ! ! A22 A(3,9,20) 94.1912 -DE/DX = 0.0 ! ! A23 A(10,9,13) 119.0002 -DE/DX = 0.0 ! ! A24 A(10,9,20) 115.9486 -DE/DX = 0.0 ! ! A25 A(13,9,20) 120.6687 -DE/DX = 0.0 ! ! A26 A(4,11,12) 99.4803 -DE/DX = 0.0 ! ! A27 A(4,11,15) 97.3164 -DE/DX = 0.0 ! ! A28 A(4,11,17) 94.1897 -DE/DX = 0.0 ! ! A29 A(12,11,15) 119.0006 -DE/DX = 0.0 ! ! A30 A(12,11,17) 115.9481 -DE/DX = 0.0 ! ! A31 A(15,11,17) 120.6697 -DE/DX = 0.0 ! ! A32 A(9,13,14) 120.131 -DE/DX = 0.0 ! ! A33 A(9,13,15) 118.5411 -DE/DX = 0.0 ! ! A34 A(14,13,15) 119.7622 -DE/DX = 0.0 ! ! A35 A(11,15,13) 118.5411 -DE/DX = 0.0 ! ! A36 A(11,15,16) 120.1309 -DE/DX = 0.0 ! ! A37 A(13,15,16) 119.7622 -DE/DX = 0.0 ! ! A38 A(11,17,18) 110.1644 -DE/DX = 0.0 ! ! A39 A(11,17,19) 108.0584 -DE/DX = 0.0 ! ! A40 A(11,17,20) 112.8253 -DE/DX = 0.0 ! ! A41 A(18,17,19) 105.3232 -DE/DX = 0.0 ! ! A42 A(18,17,20) 110.9631 -DE/DX = 0.0 ! ! A43 A(19,17,20) 109.1846 -DE/DX = 0.0 ! ! A44 A(9,20,17) 112.8251 -DE/DX = 0.0 ! ! A45 A(9,20,21) 108.0579 -DE/DX = 0.0 ! ! A46 A(9,20,22) 110.1648 -DE/DX = 0.0 ! ! A47 A(17,20,21) 109.1846 -DE/DX = 0.0 ! ! A48 A(17,20,22) 110.9629 -DE/DX = 0.0 ! ! A49 A(21,20,22) 105.3237 -DE/DX = 0.0 ! ! A50 A(1,23,4) 105.8369 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 102.1727 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -136.1365 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) -17.2714 -DE/DX = 0.0 ! ! D4 D(2,1,23,4) 17.2725 -DE/DX = 0.0 ! ! D5 D(5,1,23,4) -102.1708 -DE/DX = 0.0 ! ! D6 D(6,1,23,4) 136.1382 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 10.7229 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -141.6208 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) 123.7952 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -148.5318 -DE/DX = 0.0 ! ! D11 D(2,3,4,11) 109.8917 -DE/DX = 0.0 ! ! D12 D(2,3,4,23) 0.002 -DE/DX = 0.0 ! ! D13 D(7,3,4,8) 0.0012 -DE/DX = 0.0 ! ! D14 D(7,3,4,11) -101.5753 -DE/DX = 0.0 ! ! D15 D(7,3,4,23) 148.535 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) 101.5787 -DE/DX = 0.0 ! ! D17 D(9,3,4,11) 0.0021 -DE/DX = 0.0 ! ! D18 D(9,3,4,23) -109.8876 -DE/DX = 0.0 ! ! D19 D(2,3,9,10) 63.7507 -DE/DX = 0.0 ! ! D20 D(2,3,9,13) -57.3808 -DE/DX = 0.0 ! ! D21 D(2,3,9,20) -179.0523 -DE/DX = 0.0 ! ! D22 D(4,3,9,10) 178.2254 -DE/DX = 0.0 ! ! D23 D(4,3,9,13) 57.094 -DE/DX = 0.0 ! ! D24 D(4,3,9,20) -64.5776 -DE/DX = 0.0 ! ! D25 D(7,3,9,10) -53.0424 -DE/DX = 0.0 ! ! D26 D(7,3,9,13) -174.1739 -DE/DX = 0.0 ! ! D27 D(7,3,9,20) 64.1545 -DE/DX = 0.0 ! ! D28 D(3,4,11,12) -178.2295 -DE/DX = 0.0 ! ! D29 D(3,4,11,15) -57.0978 -DE/DX = 0.0 ! ! D30 D(3,4,11,17) 64.5745 -DE/DX = 0.0 ! ! D31 D(8,4,11,12) 53.0377 -DE/DX = 0.0 ! ! D32 D(8,4,11,15) 174.1694 -DE/DX = 0.0 ! ! D33 D(8,4,11,17) -64.1584 -DE/DX = 0.0 ! ! D34 D(23,4,11,12) -63.7551 -DE/DX = 0.0 ! ! D35 D(23,4,11,15) 57.3766 -DE/DX = 0.0 ! ! D36 D(23,4,11,17) 179.0488 -DE/DX = 0.0 ! ! D37 D(3,4,23,1) -10.7259 -DE/DX = 0.0 ! ! D38 D(8,4,23,1) 141.6188 -DE/DX = 0.0 ! ! D39 D(11,4,23,1) -123.7981 -DE/DX = 0.0 ! ! D40 D(3,9,13,14) 99.6772 -DE/DX = 0.0 ! ! D41 D(3,9,13,15) -66.0247 -DE/DX = 0.0 ! ! D42 D(10,9,13,14) -5.4549 -DE/DX = 0.0 ! ! D43 D(10,9,13,15) -171.1568 -DE/DX = 0.0 ! ! D44 D(20,9,13,14) -161.0108 -DE/DX = 0.0 ! ! D45 D(20,9,13,15) 33.2873 -DE/DX = 0.0 ! ! D46 D(3,9,20,17) 69.5211 -DE/DX = 0.0 ! ! D47 D(3,9,20,21) -169.6667 -DE/DX = 0.0 ! ! D48 D(3,9,20,22) -55.0942 -DE/DX = 0.0 ! ! D49 D(10,9,20,17) 172.1908 -DE/DX = 0.0 ! ! D50 D(10,9,20,21) -66.997 -DE/DX = 0.0 ! ! D51 D(10,9,20,22) 47.5755 -DE/DX = 0.0 ! ! D52 D(13,9,20,17) -31.5437 -DE/DX = 0.0 ! ! D53 D(13,9,20,21) 89.2684 -DE/DX = 0.0 ! ! D54 D(13,9,20,22) -156.159 -DE/DX = 0.0 ! ! D55 D(4,11,15,13) 66.0241 -DE/DX = 0.0 ! ! D56 D(4,11,15,16) -99.6775 -DE/DX = 0.0 ! ! D57 D(12,11,15,13) 171.1558 -DE/DX = 0.0 ! ! D58 D(12,11,15,16) 5.4542 -DE/DX = 0.0 ! ! D59 D(17,11,15,13) -33.2861 -DE/DX = 0.0 ! ! D60 D(17,11,15,16) 161.0123 -DE/DX = 0.0 ! ! D61 D(4,11,17,18) 55.0883 -DE/DX = 0.0 ! ! D62 D(4,11,17,19) 169.6603 -DE/DX = 0.0 ! ! D63 D(4,11,17,20) -69.5271 -DE/DX = 0.0 ! ! D64 D(12,11,17,18) -47.5803 -DE/DX = 0.0 ! ! D65 D(12,11,17,19) 66.9917 -DE/DX = 0.0 ! ! D66 D(12,11,17,20) -172.1957 -DE/DX = 0.0 ! ! D67 D(15,11,17,18) 156.1518 -DE/DX = 0.0 ! ! D68 D(15,11,17,19) -89.2761 -DE/DX = 0.0 ! ! D69 D(15,11,17,20) 31.5364 -DE/DX = 0.0 ! ! D70 D(9,13,15,11) 0.0009 -DE/DX = 0.0 ! ! D71 D(9,13,15,16) 165.7566 -DE/DX = 0.0 ! ! D72 D(14,13,15,11) -165.755 -DE/DX = 0.0 ! ! D73 D(14,13,15,16) 0.0006 -DE/DX = 0.0 ! ! D74 D(11,17,20,9) 0.0048 -DE/DX = 0.0 ! ! D75 D(11,17,20,21) -120.1626 -DE/DX = 0.0 ! ! D76 D(11,17,20,22) 124.1828 -DE/DX = 0.0 ! ! D77 D(18,17,20,9) -124.1729 -DE/DX = 0.0 ! ! D78 D(18,17,20,21) 115.6597 -DE/DX = 0.0 ! ! D79 D(18,17,20,22) 0.0051 -DE/DX = 0.0 ! ! D80 D(19,17,20,9) 120.1729 -DE/DX = 0.0 ! ! D81 D(19,17,20,21) 0.0055 -DE/DX = 0.0 ! ! 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065\\\@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 31 minutes 2.6 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 7 20:03:41 2017.