Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040125/Gau-21971.inp" -scrdir="/home/scan-user-1/run/10040125/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21972. 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 6-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.431601.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.7796 -0.70669 1.47684 C 1.09159 -1.37067 0.29786 C 1.09133 1.37064 0.29805 C 0.77945 0.70645 1.47693 H 0.32718 -1.24696 2.30327 H 0.32691 1.24652 2.30343 C 0.23437 -0.62869 -0.77786 H 0.55871 -1.28581 -1.56848 C 0.23438 0.75825 -0.77783 H 0.55875 1.41539 -1.56843 H 0.94179 2.4465 0.2393 H 0.94222 -2.44655 0.23898 C 2.0996 0.78177 -0.67477 H 1.92448 1.17374 -1.68584 H 3.0991 1.13957 -0.38929 C 2.09957 -0.7815 -0.67506 H 1.92407 -1.17309 -1.68622 H 3.09917 -1.13944 -0.39011 C -1.59408 0.06477 0.48256 H -1.57569 0.06479 1.57339 O -0.87846 -1.10766 -0.02098 O -0.87854 1.23722 -0.02104 H -2.61718 0.06473 0.09373 Add virtual bond connecting atoms C3 and C9 Dist= 2.85D+00. Add virtual bond connecting atoms H14 and H10 Dist= 2.63D+00. Add virtual bond connecting atoms H17 and H8 Dist= 2.60D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4131 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,12) 1.0878 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.5198 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3886 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.5056 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.5198 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0861 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.078 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.3869 calculate D2E/DX2 analytically ! ! R13 R(7,21) 1.4285 calculate D2E/DX2 analytically ! ! R14 R(8,17) 1.375 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.078 calculate D2E/DX2 analytically ! ! R16 R(9,22) 1.4285 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.3919 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0984 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0993 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.5633 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0984 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0993 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.091 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.463 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.463 calculate D2E/DX2 analytically ! ! R26 R(19,23) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5712 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1182 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.8255 calculate D2E/DX2 analytically ! ! A4 A(1,2,12) 119.2118 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 120.476 calculate D2E/DX2 analytically ! ! A6 A(12,2,16) 116.094 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 106.5151 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 119.2123 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 120.4713 calculate D2E/DX2 analytically ! ! A10 A(9,3,11) 106.5852 calculate D2E/DX2 analytically ! ! A11 A(9,3,13) 76.267 calculate D2E/DX2 analytically ! ! A12 A(11,3,13) 116.0946 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.5704 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.8258 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.1191 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 127.5596 calculate D2E/DX2 analytically ! ! A17 A(8,7,21) 114.7448 calculate D2E/DX2 analytically ! ! A18 A(9,7,21) 109.5903 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 108.1543 calculate D2E/DX2 analytically ! ! A20 A(3,9,7) 114.0008 calculate D2E/DX2 analytically ! ! A21 A(3,9,10) 96.0191 calculate D2E/DX2 analytically ! ! A22 A(3,9,22) 85.8989 calculate D2E/DX2 analytically ! ! A23 A(7,9,10) 127.5592 calculate D2E/DX2 analytically ! ! A24 A(7,9,22) 109.5901 calculate D2E/DX2 analytically ! ! A25 A(10,9,22) 114.7433 calculate D2E/DX2 analytically ! ! A26 A(9,10,14) 104.5524 calculate D2E/DX2 analytically ! ! A27 A(3,13,14) 110.1916 calculate D2E/DX2 analytically ! ! A28 A(3,13,15) 108.1105 calculate D2E/DX2 analytically ! ! A29 A(3,13,16) 112.804 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 105.5352 calculate D2E/DX2 analytically ! ! A31 A(14,13,16) 110.8956 calculate D2E/DX2 analytically ! ! A32 A(15,13,16) 108.9978 calculate D2E/DX2 analytically ! ! A33 A(10,14,13) 98.0903 calculate D2E/DX2 analytically ! ! A34 A(2,16,13) 112.8029 calculate D2E/DX2 analytically ! ! A35 A(2,16,17) 110.1894 calculate D2E/DX2 analytically ! ! A36 A(2,16,18) 108.1143 calculate D2E/DX2 analytically ! ! A37 A(13,16,17) 110.8961 calculate D2E/DX2 analytically ! ! A38 A(13,16,18) 108.9981 calculate D2E/DX2 analytically ! ! A39 A(17,16,18) 105.5341 calculate D2E/DX2 analytically ! ! A40 A(8,17,16) 96.2607 calculate D2E/DX2 analytically ! ! A41 A(20,19,21) 109.6281 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 109.629 calculate D2E/DX2 analytically ! ! A43 A(20,19,23) 111.7742 calculate D2E/DX2 analytically ! ! A44 A(21,19,22) 106.5315 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 109.5689 calculate D2E/DX2 analytically ! ! A46 A(22,19,23) 109.5691 calculate D2E/DX2 analytically ! ! A47 A(7,21,19) 107.14 calculate D2E/DX2 analytically ! ! A48 A(9,22,19) 107.1394 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,12) -170.3257 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 33.6431 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,12) -4.2481 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,16) -160.2792 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.002 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 166.1193 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -166.1214 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,13) -31.8462 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,17) -156.3764 calculate D2E/DX2 analytically ! ! D11 D(1,2,16,18) 88.7565 calculate D2E/DX2 analytically ! ! D12 D(12,2,16,13) 171.4083 calculate D2E/DX2 analytically ! ! D13 D(12,2,16,17) 46.8781 calculate D2E/DX2 analytically ! ! D14 D(12,2,16,18) -67.989 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 49.8717 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) -116.2077 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,1) 170.3291 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,6) 4.2497 calculate D2E/DX2 analytically ! ! D19 D(13,3,4,1) -33.6492 calculate D2E/DX2 analytically ! ! D20 D(13,3,4,6) 160.2713 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,7) -47.3029 calculate D2E/DX2 analytically ! ! D22 D(4,3,9,10) 176.814 calculate D2E/DX2 analytically ! ! D23 D(4,3,9,22) 62.3329 calculate D2E/DX2 analytically ! ! D24 D(11,3,9,7) -175.579 calculate D2E/DX2 analytically ! ! D25 D(11,3,9,10) 48.5379 calculate D2E/DX2 analytically ! ! D26 D(11,3,9,22) -65.9432 calculate D2E/DX2 analytically ! ! D27 D(13,3,9,7) 70.8634 calculate D2E/DX2 analytically ! ! D28 D(13,3,9,10) -65.0196 calculate D2E/DX2 analytically ! ! D29 D(13,3,9,22) -179.5007 calculate D2E/DX2 analytically ! ! D30 D(4,3,13,14) 156.4063 calculate D2E/DX2 analytically ! ! D31 D(4,3,13,15) -88.7262 calculate D2E/DX2 analytically ! ! D32 D(4,3,13,16) 31.8743 calculate D2E/DX2 analytically ! ! D33 D(9,3,13,14) 55.1184 calculate D2E/DX2 analytically ! ! D34 D(9,3,13,15) 169.9858 calculate D2E/DX2 analytically ! ! D35 D(9,3,13,16) -69.4137 calculate D2E/DX2 analytically ! ! D36 D(11,3,13,14) -46.8574 calculate D2E/DX2 analytically ! ! D37 D(11,3,13,15) 68.0101 calculate D2E/DX2 analytically ! ! D38 D(11,3,13,16) -171.3895 calculate D2E/DX2 analytically ! ! D39 D(9,7,8,17) 68.8392 calculate D2E/DX2 analytically ! ! D40 D(21,7,8,17) -146.0612 calculate D2E/DX2 analytically ! ! D41 D(8,7,9,3) -119.1564 calculate D2E/DX2 analytically ! ! D42 D(8,7,9,10) -0.0011 calculate D2E/DX2 analytically ! ! D43 D(8,7,9,22) 146.5215 calculate D2E/DX2 analytically ! ! D44 D(21,7,9,3) 94.3167 calculate D2E/DX2 analytically ! ! D45 D(21,7,9,10) -146.528 calculate D2E/DX2 analytically ! ! D46 D(21,7,9,22) -0.0054 calculate D2E/DX2 analytically ! ! D47 D(8,7,21,19) -151.7908 calculate D2E/DX2 analytically ! ! D48 D(9,7,21,19) -0.5692 calculate D2E/DX2 analytically ! ! D49 D(7,8,17,16) 21.5793 calculate D2E/DX2 analytically ! ! D50 D(3,9,10,14) 61.8639 calculate D2E/DX2 analytically ! ! D51 D(7,9,10,14) -64.7936 calculate D2E/DX2 analytically ! ! D52 D(22,9,10,14) 150.111 calculate D2E/DX2 analytically ! ! D53 D(3,9,22,19) -113.4595 calculate D2E/DX2 analytically ! ! D54 D(7,9,22,19) 0.5779 calculate D2E/DX2 analytically ! ! D55 D(10,9,22,19) 151.796 calculate D2E/DX2 analytically ! ! D56 D(9,10,14,13) -23.3235 calculate D2E/DX2 analytically ! ! D57 D(3,13,14,10) -27.9538 calculate D2E/DX2 analytically ! ! D58 D(15,13,14,10) -144.4409 calculate D2E/DX2 analytically ! ! D59 D(16,13,14,10) 97.6681 calculate D2E/DX2 analytically ! ! D60 D(3,13,16,2) -0.0181 calculate D2E/DX2 analytically ! ! D61 D(3,13,16,17) 124.1245 calculate D2E/DX2 analytically ! ! D62 D(3,13,16,18) -120.1141 calculate D2E/DX2 analytically ! ! D63 D(14,13,16,2) -124.1639 calculate D2E/DX2 analytically ! ! D64 D(14,13,16,17) -0.0214 calculate D2E/DX2 analytically ! ! D65 D(14,13,16,18) 115.74 calculate D2E/DX2 analytically ! ! D66 D(15,13,16,2) 120.0737 calculate D2E/DX2 analytically ! ! D67 D(15,13,16,17) -115.7838 calculate D2E/DX2 analytically ! ! D68 D(15,13,16,18) -0.0224 calculate D2E/DX2 analytically ! ! D69 D(2,16,17,8) 32.9602 calculate D2E/DX2 analytically ! ! D70 D(13,16,17,8) -92.659 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,8) 149.4501 calculate D2E/DX2 analytically ! ! D72 D(20,19,21,7) -117.6455 calculate D2E/DX2 analytically ! ! D73 D(22,19,21,7) 0.9019 calculate D2E/DX2 analytically ! ! D74 D(23,19,21,7) 119.3467 calculate D2E/DX2 analytically ! ! D75 D(20,19,22,9) 117.6417 calculate D2E/DX2 analytically ! ! D76 D(21,19,22,9) -0.9051 calculate D2E/DX2 analytically ! ! D77 D(23,19,22,9) -119.3498 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779599 -0.706686 1.476835 2 6 0 1.091589 -1.370670 0.297856 3 6 0 1.091332 1.370640 0.298049 4 6 0 0.779445 0.706447 1.476931 5 1 0 0.327179 -1.246964 2.303265 6 1 0 0.326906 1.246520 2.303433 7 6 0 0.234370 -0.628687 -0.777856 8 1 0 0.558712 -1.285815 -1.568479 9 6 0 0.234379 0.758250 -0.777833 10 1 0 0.558746 1.415394 -1.568432 11 1 0 0.941794 2.446498 0.239304 12 1 0 0.942224 -2.446546 0.238975 13 6 0 2.099596 0.781769 -0.674766 14 1 0 1.924484 1.173740 -1.685839 15 1 0 3.099099 1.139565 -0.389288 16 6 0 2.099570 -0.781496 -0.675060 17 1 0 1.924067 -1.173091 -1.686217 18 1 0 3.099168 -1.139436 -0.390108 19 6 0 -1.594076 0.064773 0.482556 20 1 0 -1.575695 0.064790 1.573392 21 8 0 -0.878463 -1.107664 -0.020983 22 8 0 -0.878537 1.237220 -0.021038 23 1 0 -2.617182 0.064731 0.093733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388598 0.000000 3 C 2.408734 2.741310 0.000000 4 C 1.413133 2.408748 1.388592 0.000000 5 H 1.086080 2.149719 3.384771 2.168683 0.000000 6 H 2.168688 3.384784 2.149725 1.086083 2.493484 7 C 2.320989 1.562856 2.426780 2.676519 3.143912 8 H 3.107751 1.942772 3.290040 3.645868 3.878855 9 C 2.743507 2.534604 1.505626 2.320289 3.677317 10 H 3.718286 3.395454 1.941495 3.134573 4.704446 11 H 3.391218 3.820555 1.087788 2.141461 4.275435 12 H 2.141461 1.087790 3.820554 3.391224 2.465476 13 C 2.930406 2.568086 1.519781 2.525524 4.015705 14 H 3.853475 3.332084 2.160723 3.395967 4.931951 15 H 3.503018 3.286874 2.134703 3.008514 4.541905 16 C 2.525584 1.519775 2.568107 2.930490 3.496920 17 H 3.395915 2.160695 3.331865 3.853353 4.297845 18 H 3.008845 2.134745 3.287164 3.503460 3.866490 19 C 2.686647 3.050804 2.991780 2.652193 2.954125 20 H 2.480304 3.286631 3.231838 2.442890 2.423704 21 O 2.270112 2.012942 3.181802 2.878090 2.622042 22 O 2.961724 3.283928 2.000000 2.296635 3.609336 23 H 3.747823 3.982088 3.937031 3.723185 3.907920 6 7 8 9 10 6 H 0.000000 7 C 3.608227 0.000000 8 H 4.632295 1.078007 0.000000 9 C 3.121084 1.386937 2.215517 0.000000 10 H 3.882474 2.215513 2.701209 1.078007 0.000000 11 H 2.465494 3.315392 4.164731 2.094083 2.116083 12 H 4.275434 2.199912 2.182033 3.435937 4.281163 13 C 3.496869 2.340743 2.729093 1.868210 1.890592 14 H 4.297888 2.632425 2.815762 1.963049 1.391913 15 H 3.866166 3.388860 3.704932 2.915988 2.814224 16 C 4.015795 1.874270 1.851156 2.420809 2.828176 17 H 4.931810 1.994134 1.375050 2.722184 2.928862 18 H 4.542399 2.935691 2.804265 3.458115 3.790692 19 C 2.898670 2.326530 3.265781 2.326529 3.265788 20 H 2.355702 3.047230 4.031275 3.047214 4.031256 21 O 3.521080 1.428521 2.119423 2.300625 3.290287 22 O 2.618462 2.300640 3.290283 1.428542 2.119424 23 H 3.866142 3.061347 3.830565 3.061372 3.830614 11 12 13 14 15 11 H 0.000000 12 H 4.893044 0.000000 13 C 2.224264 3.549148 0.000000 14 H 2.508340 4.216185 1.098442 0.000000 15 H 2.599455 4.231668 1.099328 1.749838 0.000000 16 C 3.549148 2.224253 1.563265 2.208003 2.184307 17 H 4.215912 2.508399 2.208013 2.346831 2.900190 18 H 4.231943 2.599363 2.184308 2.899928 2.279001 19 C 3.487466 3.577551 3.936583 4.279253 4.892972 20 H 3.713499 3.798341 4.367612 4.909543 5.182755 21 O 4.001643 2.274881 3.586952 3.979078 4.583305 22 O 2.200849 4.117391 3.082867 3.260754 3.995839 23 H 4.284893 4.358552 4.832466 5.002350 5.836475 16 17 18 19 20 16 C 0.000000 17 H 1.098447 0.000000 18 H 1.099325 1.749827 0.000000 19 C 3.962230 4.314303 4.923231 0.000000 20 H 4.390821 4.940216 5.211510 1.090991 0.000000 21 O 3.066412 3.260592 3.994848 1.462963 2.098288 22 O 3.656786 4.054258 4.648316 1.462954 2.098292 23 H 4.853338 5.032233 5.861807 1.094500 1.809444 21 22 23 21 O 0.000000 22 O 2.344884 0.000000 23 H 2.100194 2.100188 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040733 -0.811427 1.403530 2 6 0 0.630419 -1.387449 0.333036 3 6 0 0.483719 1.346475 0.470576 4 6 0 -0.116376 0.597898 1.474422 5 1 0 -0.681094 -1.419246 2.036038 6 1 0 -0.814566 1.067519 2.161125 7 6 0 0.078324 -0.610762 -0.905701 8 1 0 0.649854 -1.204106 -1.600968 9 6 0 0.004258 0.772448 -0.836145 10 1 0 0.505616 1.489845 -1.465494 11 1 0 0.299996 2.417675 0.425184 12 1 0 0.561813 -2.462188 0.179691 13 6 0 1.758046 0.857868 -0.198070 14 1 0 1.858753 1.306435 -1.195677 15 1 0 2.613550 1.233315 0.381303 16 6 0 1.841591 -0.701180 -0.276730 17 1 0 1.983794 -1.034083 -1.313813 18 1 0 2.735560 -1.039510 0.266286 19 6 0 -2.068542 -0.066194 -0.193557 20 1 0 -2.362947 -0.134637 0.854729 21 8 0 -1.177258 -1.177288 -0.527238 22 8 0 -1.302541 1.161297 -0.409756 23 1 0 -2.936177 -0.079164 -0.860619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0154620 1.5587785 1.3422625 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 720.5750961262 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.53D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.235442463 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 **** Warning!!: The largest alpha MO coefficient is 0.12616107D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.56D-01 1.74D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.01D-02 4.56D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.94D-04 2.22D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 4.61D-07 9.22D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 6.60D-10 2.83D-06. 60 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 7.21D-13 8.41D-08. 8 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 7.65D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13618 -19.13586 -10.26830 -10.23356 -10.23256 Alpha occ. eigenvalues -- -10.19232 -10.19091 -10.18042 -10.17735 -10.17257 Alpha occ. eigenvalues -- -10.17014 -1.08339 -0.99401 -0.91443 -0.79973 Alpha occ. eigenvalues -- -0.77812 -0.72792 -0.65367 -0.65215 -0.60608 Alpha occ. eigenvalues -- -0.58669 -0.57441 -0.50113 -0.48571 -0.48294 Alpha occ. eigenvalues -- -0.45892 -0.45220 -0.43762 -0.43063 -0.42558 Alpha occ. eigenvalues -- -0.41247 -0.37302 -0.35712 -0.34640 -0.33320 Alpha occ. eigenvalues -- -0.32692 -0.32315 -0.29173 -0.22433 -0.19670 Alpha occ. eigenvalues -- -0.19107 Alpha virt. eigenvalues -- 0.02108 0.03961 0.06091 0.10142 0.11336 Alpha virt. eigenvalues -- 0.12267 0.13898 0.13995 0.14853 0.16375 Alpha virt. eigenvalues -- 0.17378 0.18618 0.19154 0.19618 0.21015 Alpha virt. eigenvalues -- 0.22316 0.23683 0.25957 0.27070 0.29173 Alpha virt. eigenvalues -- 0.30777 0.31302 0.34201 0.36908 0.44577 Alpha virt. eigenvalues -- 0.45672 0.48171 0.51600 0.52228 0.52934 Alpha virt. eigenvalues -- 0.54099 0.55762 0.56912 0.58129 0.60895 Alpha virt. eigenvalues -- 0.61945 0.63371 0.65399 0.67722 0.68431 Alpha virt. eigenvalues -- 0.70529 0.71668 0.75171 0.75475 0.75750 Alpha virt. eigenvalues -- 0.77549 0.79180 0.80484 0.80807 0.82536 Alpha virt. eigenvalues -- 0.83186 0.83343 0.85415 0.85720 0.86888 Alpha virt. eigenvalues -- 0.87249 0.88935 0.91570 0.92152 0.93132 Alpha virt. eigenvalues -- 0.94328 0.97556 1.01048 1.02267 1.04546 Alpha virt. eigenvalues -- 1.09140 1.13057 1.14807 1.16614 1.17412 Alpha virt. eigenvalues -- 1.18630 1.25494 1.26884 1.32927 1.35510 Alpha virt. eigenvalues -- 1.37368 1.43014 1.44747 1.50833 1.52023 Alpha virt. eigenvalues -- 1.54819 1.55698 1.59453 1.61225 1.64653 Alpha virt. eigenvalues -- 1.67619 1.71636 1.73144 1.73922 1.77332 Alpha virt. eigenvalues -- 1.78330 1.79981 1.81822 1.84188 1.85569 Alpha virt. eigenvalues -- 1.89007 1.90801 1.92431 1.93887 1.95372 Alpha virt. eigenvalues -- 1.95663 1.96898 2.01870 2.02163 2.06193 Alpha virt. eigenvalues -- 2.07467 2.08414 2.10366 2.11646 2.12707 Alpha virt. eigenvalues -- 2.15260 2.15783 2.18279 2.19020 2.23311 Alpha virt. eigenvalues -- 2.26856 2.27625 2.27892 2.32284 2.33563 Alpha virt. eigenvalues -- 2.36404 2.37752 2.42348 2.42754 2.44478 Alpha virt. eigenvalues -- 2.45489 2.45776 2.47656 2.49641 2.51289 Alpha virt. eigenvalues -- 2.53608 2.53950 2.55927 2.57436 2.58452 Alpha virt. eigenvalues -- 2.59605 2.61066 2.64594 2.66896 2.67703 Alpha virt. eigenvalues -- 2.68192 2.70302 2.72112 2.76191 2.77153 Alpha virt. eigenvalues -- 2.79221 2.82009 2.82682 2.85839 2.87040 Alpha virt. eigenvalues -- 2.91306 2.92310 2.94857 3.00118 3.01074 Alpha virt. eigenvalues -- 3.04824 3.07055 3.15008 3.18816 3.23300 Alpha virt. eigenvalues -- 3.26837 3.27940 3.29402 3.29760 3.31491 Alpha virt. eigenvalues -- 3.35991 3.41745 3.42596 3.45487 3.48569 Alpha virt. eigenvalues -- 3.63943 3.69999 3.78117 4.22817 4.36231 Alpha virt. eigenvalues -- 4.46462 4.50655 4.57488 4.65639 4.76270 Alpha virt. eigenvalues -- 4.81455 4.93592 5.08222 5.23958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888546 0.415895 -0.016444 0.619497 0.381474 -0.041501 2 C 0.415895 5.116910 -0.031915 -0.022157 -0.047675 0.005576 3 C -0.016444 -0.031915 5.128740 0.421493 0.005564 -0.047382 4 C 0.619497 -0.022157 0.421493 4.905726 -0.041179 0.383564 5 H 0.381474 -0.047675 0.005564 -0.041179 0.624561 -0.007328 6 H -0.041501 0.005576 -0.047382 0.383564 -0.007328 0.621905 7 C -0.049609 0.342265 -0.019076 -0.049323 0.002777 0.000582 8 H 0.010288 -0.077567 0.007231 0.000969 -0.000421 0.000014 9 C -0.046627 -0.026958 0.326569 -0.058150 0.000880 0.002478 10 H 0.000046 0.005885 -0.074331 0.009789 0.000020 -0.000365 11 H 0.005607 0.000132 0.401679 -0.029352 -0.000153 -0.007545 12 H -0.031322 0.401850 -0.000150 0.005487 -0.007190 -0.000160 13 C -0.024155 -0.026390 0.288618 -0.017822 -0.000004 0.003683 14 H 0.000308 0.002169 -0.050154 0.004619 0.000012 -0.000152 15 H 0.002812 -0.000714 -0.032066 -0.003508 0.000019 -0.000013 16 C -0.015797 0.300429 -0.023110 -0.024206 0.003514 -0.000003 17 H 0.004534 -0.046814 0.001783 0.000414 -0.000153 0.000013 18 H -0.003897 -0.036270 -0.000625 0.002906 0.000003 0.000017 19 C -0.007533 0.007336 0.005386 -0.004796 -0.002379 -0.003088 20 H 0.001356 0.001856 0.001925 0.002415 0.002313 0.002071 21 O -0.018388 -0.217637 0.003053 -0.012222 -0.000595 -0.000036 22 O -0.011477 0.005527 -0.217708 -0.016253 -0.000088 0.000655 23 H 0.002122 -0.000758 -0.000623 0.002199 -0.000036 0.000002 7 8 9 10 11 12 1 C -0.049609 0.010288 -0.046627 0.000046 0.005607 -0.031322 2 C 0.342265 -0.077567 -0.026958 0.005885 0.000132 0.401850 3 C -0.019076 0.007231 0.326569 -0.074331 0.401679 -0.000150 4 C -0.049323 0.000969 -0.058150 0.009789 -0.029352 0.005487 5 H 0.002777 -0.000421 0.000880 0.000020 -0.000153 -0.007190 6 H 0.000582 0.000014 0.002478 -0.000365 -0.007545 -0.000160 7 C 5.213095 0.422445 0.394075 -0.044037 0.006114 -0.024260 8 H 0.422445 0.656382 -0.041543 -0.005291 -0.000190 -0.010985 9 C 0.394075 -0.041543 5.143365 0.440316 -0.033944 0.004119 10 H -0.044037 -0.005291 0.440316 0.643933 -0.012866 -0.000085 11 H 0.006114 -0.000190 -0.033944 -0.012866 0.604136 0.000020 12 H -0.024260 -0.010985 0.004119 -0.000085 0.000020 0.600605 13 C -0.074979 -0.001406 -0.243819 -0.064825 -0.037351 0.004254 14 H -0.004338 0.000478 -0.053045 -0.014256 -0.002149 -0.000145 15 H 0.005403 -0.000239 0.018205 0.001745 -0.000850 -0.000072 16 C -0.236250 -0.062594 -0.065407 0.000942 0.003838 -0.041197 17 H -0.063300 -0.011804 -0.001130 0.000416 -0.000148 -0.002701 18 H 0.019620 0.001458 0.004521 -0.000162 -0.000068 -0.000488 19 C -0.032601 0.004025 -0.033287 0.004057 0.000603 0.000705 20 H 0.006372 -0.000319 0.005524 -0.000307 0.000230 0.000141 21 O 0.092479 -0.018708 -0.035733 0.001308 -0.000159 -0.007462 22 O -0.043349 0.001148 0.119225 -0.022087 -0.007483 -0.000100 23 H -0.000387 0.000288 -0.000444 0.000200 -0.000056 -0.000044 13 14 15 16 17 18 1 C -0.024155 0.000308 0.002812 -0.015797 0.004534 -0.003897 2 C -0.026390 0.002169 -0.000714 0.300429 -0.046814 -0.036270 3 C 0.288618 -0.050154 -0.032066 -0.023110 0.001783 -0.000625 4 C -0.017822 0.004619 -0.003508 -0.024206 0.000414 0.002906 5 H -0.000004 0.000012 0.000019 0.003514 -0.000153 0.000003 6 H 0.003683 -0.000152 -0.000013 -0.000003 0.000013 0.000017 7 C -0.074979 -0.004338 0.005403 -0.236250 -0.063300 0.019620 8 H -0.001406 0.000478 -0.000239 -0.062594 -0.011804 0.001458 9 C -0.243819 -0.053045 0.018205 -0.065407 -0.001130 0.004521 10 H -0.064825 -0.014256 0.001745 0.000942 0.000416 -0.000162 11 H -0.037351 -0.002149 -0.000850 0.003838 -0.000148 -0.000068 12 H 0.004254 -0.000145 -0.000072 -0.041197 -0.002701 -0.000488 13 C 5.324717 0.422810 0.331448 0.378683 -0.036384 -0.031398 14 H 0.422810 0.675809 -0.046848 -0.036907 -0.009921 0.004211 15 H 0.331448 -0.046848 0.677217 -0.027254 0.003939 -0.009538 16 C 0.378683 -0.036907 -0.027254 5.269131 0.425849 0.334014 17 H -0.036384 -0.009921 0.003939 0.425849 0.677449 -0.048969 18 H -0.031398 0.004211 -0.009538 0.334014 -0.048969 0.689314 19 C -0.001656 -0.000356 0.000030 -0.001265 -0.000378 0.000041 20 H 0.000021 -0.000007 0.000002 0.000000 -0.000006 0.000001 21 O 0.003564 -0.000087 -0.000018 0.020832 0.003880 -0.001020 22 O 0.022768 0.003831 -0.001002 0.002744 -0.000112 0.000006 23 H 0.000111 0.000009 -0.000002 0.000097 0.000009 -0.000002 19 20 21 22 23 1 C -0.007533 0.001356 -0.018388 -0.011477 0.002122 2 C 0.007336 0.001856 -0.217637 0.005527 -0.000758 3 C 0.005386 0.001925 0.003053 -0.217708 -0.000623 4 C -0.004796 0.002415 -0.012222 -0.016253 0.002199 5 H -0.002379 0.002313 -0.000595 -0.000088 -0.000036 6 H -0.003088 0.002071 -0.000036 0.000655 0.000002 7 C -0.032601 0.006372 0.092479 -0.043349 -0.000387 8 H 0.004025 -0.000319 -0.018708 0.001148 0.000288 9 C -0.033287 0.005524 -0.035733 0.119225 -0.000444 10 H 0.004057 -0.000307 0.001308 -0.022087 0.000200 11 H 0.000603 0.000230 -0.000159 -0.007483 -0.000056 12 H 0.000705 0.000141 -0.007462 -0.000100 -0.000044 13 C -0.001656 0.000021 0.003564 0.022768 0.000111 14 H -0.000356 -0.000007 -0.000087 0.003831 0.000009 15 H 0.000030 0.000002 -0.000018 -0.001002 -0.000002 16 C -0.001265 0.000000 0.020832 0.002744 0.000097 17 H -0.000378 -0.000006 0.003880 -0.000112 0.000009 18 H 0.000041 0.000001 -0.001020 0.000006 -0.000002 19 C 4.601759 0.366583 0.221276 0.223966 0.361694 20 H 0.366583 0.679802 -0.048021 -0.047341 -0.068436 21 O 0.221276 -0.048021 8.624882 -0.041779 -0.034123 22 O 0.223966 -0.047341 -0.041779 8.607333 -0.034265 23 H 0.361694 -0.068436 -0.034123 -0.034265 0.685734 Mulliken charges: 1 1 C -0.065734 2 C -0.070975 3 C -0.078455 4 C -0.080110 5 H 0.086062 6 H 0.087014 7 C 0.136283 8 H 0.126339 9 C 0.180812 10 H 0.129955 11 H 0.109957 12 H 0.109181 13 C -0.220489 14 H 0.104109 15 H 0.081301 16 C -0.206081 17 H 0.103535 18 H 0.076327 19 C 0.289878 20 H 0.093826 21 O -0.535286 22 O -0.544158 23 H 0.086711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020328 2 C 0.038206 3 C 0.031502 4 C 0.006904 7 C 0.262622 9 C 0.310767 13 C -0.035079 16 C -0.026219 19 C 0.470415 21 O -0.535286 22 O -0.544158 APT charges: 1 1 C -0.498968 2 C -0.300018 3 C -0.293345 4 C -0.534210 5 H 0.476038 6 H 0.473102 7 C -0.123517 8 H 0.452881 9 C -0.107097 10 H 0.473239 11 H 0.482912 12 H 0.510928 13 C -1.041169 14 H 0.371056 15 H 0.425487 16 C -1.058938 17 H 0.370534 18 H 0.419379 19 C -0.563241 20 H 0.343357 21 O -0.391716 22 O -0.407126 23 H 0.520433 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022929 2 C 0.210910 3 C 0.189567 4 C -0.061108 7 C 0.329364 9 C 0.366141 13 C -0.244626 16 C -0.269025 19 C 0.300548 21 O -0.391716 22 O -0.407126 Electronic spatial extent (au): = 1138.5737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6878 Y= 0.0380 Z= -0.7751 Tot= 1.0370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3288 YY= -64.6417 ZZ= -64.9185 XY= 0.3167 XZ= -5.1443 YZ= -0.4369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0324 YY= 0.6546 ZZ= 0.3778 XY= 0.3167 XZ= -5.1443 YZ= -0.4369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.7156 YYY= -0.0329 ZZZ= -9.0266 XYY= 4.9545 XXY= -1.5118 XXZ= -0.7145 XZZ= -5.2472 YZZ= 0.4695 YYZ= 0.4648 XYZ= 0.3264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -686.6624 YYYY= -444.2503 ZZZZ= -356.6470 XXXY= 2.1414 XXXZ= 2.2492 YYYX= -1.1398 YYYZ= -1.7820 ZZZX= -13.1565 ZZZY= 0.4664 XXYY= -204.9749 XXZZ= -168.9108 YYZZ= -130.6840 XXYZ= 0.5576 YYXZ= -10.1946 ZZXY= -0.3171 N-N= 7.205750961262D+02 E-N=-2.607247251509D+03 KE= 4.978586406420D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 142.278 -1.054 157.640 -15.162 -0.040 128.152 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 0.017408190 0.077150466 0.065474369 2 6 0.068985155 0.022068957 -0.070698542 3 6 0.077242811 -0.003730268 -0.065834156 4 6 0.016860417 -0.078349865 0.067523589 5 1 0.004632148 0.000706885 0.001496169 6 1 0.005048014 -0.000667630 0.001146903 7 6 -0.092613480 -0.129762169 0.031101670 8 1 -0.057131553 0.011762167 -0.026181385 9 6 -0.092076150 0.109142266 0.034811770 10 1 -0.053968557 -0.008976665 -0.023245908 11 1 0.008150516 -0.000733253 0.002083611 12 1 0.001233242 0.002668430 -0.003328801 13 6 0.146480242 0.007740211 0.029905888 14 1 0.025545588 -0.004149051 0.007097333 15 1 0.011374271 -0.008504674 -0.007053080 16 6 0.141707286 -0.012234681 0.031497573 17 1 0.025543144 0.001638814 0.006777991 18 1 0.012172909 0.008455529 -0.006983898 19 6 -0.001875110 0.000520179 -0.037611321 20 1 -0.001822279 -0.000130946 0.000019050 21 8 -0.128862788 0.040363938 -0.019081758 22 8 -0.130531570 -0.035216972 -0.018636297 23 1 -0.003502446 0.000238332 -0.000280772 ------------------------------------------------------------------- Cartesian Forces: Max 0.146480242 RMS 0.051367622 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.221627135 RMS 0.046504918 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 --- -0.01728 -0.00055 0.00667 0.00734 0.00947 Eigenvalues --- 0.01047 0.01383 0.01626 0.01995 0.02312 Eigenvalues --- 0.02645 0.02771 0.02992 0.03827 0.04265 Eigenvalues --- 0.05056 0.05391 0.05598 0.06291 0.06819 Eigenvalues --- 0.07068 0.07903 0.08448 0.08875 0.09396 Eigenvalues --- 0.09846 0.11046 0.11152 0.11657 0.12167 Eigenvalues --- 0.13649 0.14353 0.15291 0.17190 0.18150 Eigenvalues --- 0.18312 0.19938 0.21956 0.22435 0.24666 Eigenvalues --- 0.25270 0.26708 0.26961 0.28606 0.29090 Eigenvalues --- 0.31192 0.31695 0.32184 0.33035 0.33266 Eigenvalues --- 0.34115 0.34766 0.34995 0.35113 0.35864 Eigenvalues --- 0.35993 0.36668 0.42745 0.45140 0.48048 Eigenvalues --- 0.51212 0.61315 1.32924 Eigenvectors required to have negative eigenvalues: D42 A17 A16 A19 D43 1 0.40414 0.30481 -0.28239 0.27344 0.24441 D51 R14 D41 D39 D21 1 -0.23776 -0.23394 0.22895 -0.17579 0.15412 RFO step: Lambda0=4.012719619D-03 Lambda=-2.84899442D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.04697016 RMS(Int)= 0.00175065 Iteration 2 RMS(Cart)= 0.00179166 RMS(Int)= 0.00086908 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00086907 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62407 0.05862 0.00000 0.03186 0.03200 2.65607 R2 2.67043 -0.06412 0.00000 -0.04513 -0.04495 2.62548 R3 2.05239 -0.00114 0.00000 -0.00068 -0.00068 2.05172 R4 2.05562 -0.00263 0.00000 -0.00050 -0.00050 2.05513 R5 2.87196 -0.05042 0.00000 -0.00859 -0.00839 2.86357 R6 2.62406 0.06037 0.00000 0.03200 0.03202 2.65608 R7 2.84522 0.22163 0.00000 0.03794 0.03875 2.88397 R8 2.05562 -0.00196 0.00000 -0.00123 -0.00123 2.05439 R9 2.87197 0.06815 0.00000 0.03704 0.03573 2.90770 R10 2.05240 -0.00156 0.00000 0.00012 0.00012 2.05252 R11 2.03714 0.03039 0.00000 -0.02854 -0.02765 2.00949 R12 2.62093 0.08182 0.00000 0.04159 0.04395 2.66488 R13 2.69951 0.07381 0.00000 0.02527 0.02564 2.72515 R14 2.59847 0.18265 0.00000 0.18969 0.18939 2.78786 R15 2.03714 0.01077 0.00000 0.00951 0.00966 2.04680 R16 2.69955 0.08373 0.00000 0.00752 0.00765 2.70720 R17 2.63033 0.06292 0.00000 0.06937 0.06967 2.70000 R18 2.07575 -0.00356 0.00000 0.00314 0.00298 2.07874 R19 2.07743 0.00574 0.00000 -0.00220 -0.00220 2.07523 R20 2.95414 -0.01808 0.00000 -0.00227 -0.00404 2.95010 R21 2.07576 0.03561 0.00000 0.01032 0.00989 2.08566 R22 2.07742 0.00651 0.00000 0.00000 0.00000 2.07743 R23 2.06167 -0.00001 0.00000 0.00323 0.00323 2.06490 R24 2.76460 -0.02471 0.00000 -0.03013 -0.03062 2.73398 R25 2.76458 -0.02125 0.00000 -0.01584 -0.01656 2.74802 R26 2.06830 0.00338 0.00000 0.00278 0.00278 2.07108 A1 2.06946 -0.01095 0.00000 -0.00538 -0.00588 2.06358 A2 2.09646 0.01022 0.00000 0.00231 0.00252 2.09898 A3 2.09135 -0.00021 0.00000 0.00541 0.00564 2.09698 A4 2.08064 -0.00533 0.00000 -0.00838 -0.00827 2.07237 A5 2.10270 0.03257 0.00000 0.01780 0.01784 2.12054 A6 2.02622 -0.02668 0.00000 -0.00899 -0.00902 2.01720 A7 1.85904 0.04324 0.00000 0.00634 0.00707 1.86611 A8 2.08065 0.02035 0.00000 0.00425 0.00401 2.08466 A9 2.10262 -0.01585 0.00000 -0.01407 -0.01424 2.08838 A10 1.86026 -0.05483 0.00000 -0.00601 -0.00580 1.85446 A11 1.33111 0.05231 0.00000 0.04508 0.04456 1.37567 A12 2.02623 -0.02420 0.00000 -0.00928 -0.01017 2.01607 A13 2.06944 -0.00963 0.00000 -0.00549 -0.00607 2.06338 A14 2.09135 0.01117 0.00000 0.00472 0.00503 2.09639 A15 2.09647 0.00181 0.00000 0.00044 0.00073 2.09720 A16 2.22634 -0.04180 0.00000 0.03999 0.03765 2.26398 A17 2.00267 0.04209 0.00000 -0.06911 -0.07037 1.93231 A18 1.91271 -0.01365 0.00000 -0.02826 -0.02921 1.88350 A19 1.88765 0.01201 0.00000 -0.10285 -0.10111 1.78654 A20 1.98969 0.00599 0.00000 -0.00904 -0.00834 1.98135 A21 1.67585 -0.07132 0.00000 0.00386 0.00216 1.67801 A22 1.49922 0.15483 0.00000 0.06425 0.06480 1.56401 A23 2.22633 0.01868 0.00000 -0.02587 -0.02542 2.20091 A24 1.91271 -0.04993 0.00000 -0.00243 -0.00290 1.90981 A25 2.00265 -0.00368 0.00000 0.00448 0.00313 2.00577 A26 1.82478 0.05070 0.00000 0.03485 0.03329 1.85807 A27 1.92321 -0.03984 0.00000 -0.04373 -0.04370 1.87951 A28 1.88688 0.03568 0.00000 0.01579 0.01626 1.90314 A29 1.96880 -0.00690 0.00000 -0.00963 -0.01002 1.95878 A30 1.84194 -0.00436 0.00000 0.01626 0.01656 1.85850 A31 1.93549 0.02756 0.00000 0.02371 0.02283 1.95833 A32 1.90237 -0.01129 0.00000 -0.00021 -0.00007 1.90230 A33 1.71200 0.06016 0.00000 0.02649 0.02435 1.73634 A34 1.96878 -0.00951 0.00000 -0.00865 -0.00897 1.95981 A35 1.92317 -0.01223 0.00000 -0.03242 -0.03203 1.89114 A36 1.88695 -0.00406 0.00000 0.01884 0.01920 1.90615 A37 1.93550 -0.00614 0.00000 0.01863 0.01774 1.95324 A38 1.90237 0.01075 0.00000 -0.00314 -0.00301 1.89936 A39 1.84192 0.02387 0.00000 0.00836 0.00865 1.85057 A40 1.68007 0.12740 0.00000 0.05378 0.05274 1.73281 A41 1.91337 0.00283 0.00000 0.00545 0.00539 1.91876 A42 1.91339 0.00027 0.00000 -0.00052 -0.00076 1.91263 A43 1.95083 -0.00129 0.00000 -0.00406 -0.00408 1.94675 A44 1.85933 0.00591 0.00000 0.00688 0.00641 1.86573 A45 1.91234 -0.00488 0.00000 0.00013 0.00040 1.91274 A46 1.91234 -0.00250 0.00000 -0.00736 -0.00693 1.90541 A47 1.86995 0.02066 0.00000 0.01743 0.01829 1.88824 A48 1.86993 0.03691 0.00000 0.00576 0.00607 1.87600 D1 -2.97274 0.01934 0.00000 0.00425 0.00446 -2.96829 D2 0.58718 0.02426 0.00000 0.00529 0.00522 0.59240 D3 -0.07414 0.01492 0.00000 0.01580 0.01591 -0.05824 D4 -2.79740 0.01983 0.00000 0.01684 0.01666 -2.78074 D5 -0.00003 0.00302 0.00000 0.01776 0.01756 0.01753 D6 2.89933 0.01859 0.00000 0.01625 0.01623 2.91556 D7 -2.89937 0.00594 0.00000 0.00667 0.00657 -2.89279 D8 0.00000 0.02151 0.00000 0.00517 0.00524 0.00524 D9 -0.55582 -0.00096 0.00000 0.01744 0.01767 -0.53815 D10 -2.72928 0.02342 0.00000 0.02414 0.02482 -2.70447 D11 1.54909 0.00376 0.00000 0.02091 0.02127 1.57036 D12 2.99164 -0.00055 0.00000 0.01857 0.01849 3.01013 D13 0.81818 0.02383 0.00000 0.02527 0.02564 0.84381 D14 -1.18663 0.00417 0.00000 0.02204 0.02209 -1.16454 D15 0.87043 0.06309 0.00000 0.00530 0.00507 0.87550 D16 -2.02821 0.04615 0.00000 0.00620 0.00579 -2.02241 D17 2.97280 0.03953 0.00000 0.00539 0.00592 2.97872 D18 0.07417 0.02258 0.00000 0.00630 0.00664 0.08081 D19 -0.58729 -0.01927 0.00000 -0.04833 -0.04796 -0.63525 D20 2.79726 -0.03622 0.00000 -0.04742 -0.04724 2.75002 D21 -0.82559 0.02631 0.00000 0.00477 0.00545 -0.82015 D22 3.08599 0.05260 0.00000 0.03982 0.04033 3.12632 D23 1.08791 0.04123 0.00000 0.03009 0.03074 1.11865 D24 -3.06443 0.00875 0.00000 -0.00059 -0.00018 -3.06461 D25 0.84715 0.03505 0.00000 0.03447 0.03471 0.88185 D26 -1.15093 0.02367 0.00000 0.02473 0.02512 -1.12581 D27 1.23680 0.01530 0.00000 -0.00149 -0.00020 1.23660 D28 -1.13481 0.04160 0.00000 0.03357 0.03468 -1.10012 D29 -3.13288 0.03022 0.00000 0.02383 0.02509 -3.10779 D30 2.72981 0.04299 0.00000 0.05701 0.05676 2.78656 D31 -1.54856 0.03652 0.00000 0.06195 0.06185 -1.48671 D32 0.55631 0.04236 0.00000 0.06641 0.06647 0.62278 D33 0.96200 -0.03841 0.00000 0.02290 0.02287 0.98487 D34 2.96681 -0.04489 0.00000 0.02784 0.02796 2.99478 D35 -1.21150 -0.03905 0.00000 0.03230 0.03258 -1.17892 D36 -0.81782 -0.00385 0.00000 0.00807 0.00824 -0.80957 D37 1.18700 -0.01033 0.00000 0.01300 0.01333 1.20033 D38 -2.99131 -0.00449 0.00000 0.01746 0.01795 -2.97336 D39 1.20147 -0.05306 0.00000 0.01913 0.02074 1.22221 D40 -2.54925 -0.07966 0.00000 -0.10776 -0.10535 -2.65460 D41 -2.07967 0.13938 0.00000 -0.07873 -0.07960 -2.15927 D42 -0.00002 0.05154 0.00000 -0.10715 -0.10831 -0.10833 D43 2.55728 -0.01927 0.00000 -0.14873 -0.15034 2.40695 D44 1.64614 0.14855 0.00000 0.05595 0.05617 1.70230 D45 -2.55740 0.06071 0.00000 0.02753 0.02745 -2.52994 D46 -0.00009 -0.01010 0.00000 -0.01405 -0.01457 -0.01467 D47 -2.64925 0.04060 0.00000 0.06785 0.06214 -2.58710 D48 -0.00994 0.00467 0.00000 -0.00964 -0.00869 -0.01862 D49 0.37663 -0.03879 0.00000 0.03142 0.03233 0.40896 D50 1.07973 -0.05472 0.00000 -0.09546 -0.09516 0.98456 D51 -1.13086 -0.00255 0.00000 -0.06820 -0.06838 -1.19924 D52 2.61993 0.08337 0.00000 -0.02229 -0.02207 2.59786 D53 -1.98024 -0.04634 0.00000 0.01871 0.01708 -1.96317 D54 0.01009 0.01141 0.00000 0.03187 0.03190 0.04198 D55 2.64934 -0.03858 0.00000 -0.01473 -0.01522 2.63412 D56 -0.40707 -0.03690 0.00000 0.09210 0.09449 -0.31259 D57 -0.48789 0.00798 0.00000 -0.05966 -0.05875 -0.54663 D58 -2.52097 -0.01185 0.00000 -0.06555 -0.06490 -2.58587 D59 1.70463 -0.01014 0.00000 -0.08697 -0.08720 1.61743 D60 -0.00032 -0.03420 0.00000 -0.05083 -0.05084 -0.05115 D61 2.16638 -0.06211 0.00000 -0.08568 -0.08612 2.08026 D62 -2.09639 -0.03034 0.00000 -0.06686 -0.06719 -2.16358 D63 -2.16707 0.00228 0.00000 -0.00423 -0.00330 -2.17037 D64 -0.00037 -0.02564 0.00000 -0.03909 -0.03858 -0.03895 D65 2.02004 0.00614 0.00000 -0.02027 -0.01965 2.00040 D66 2.09568 -0.00139 0.00000 -0.03724 -0.03686 2.05882 D67 -2.02081 -0.02931 0.00000 -0.07210 -0.07214 -2.09295 D68 -0.00039 0.00246 0.00000 -0.05328 -0.05321 -0.05360 D69 0.57526 0.03251 0.00000 -0.04988 -0.05027 0.52500 D70 -1.61720 0.05824 0.00000 -0.02845 -0.02804 -1.64524 D71 2.60840 0.03481 0.00000 -0.03918 -0.03900 2.56939 D72 -2.05330 -0.00266 0.00000 0.02263 0.02241 -2.03089 D73 0.01574 0.00252 0.00000 0.02881 0.02809 0.04383 D74 2.08299 0.00030 0.00000 0.02403 0.02370 2.10670 D75 2.05324 -0.00173 0.00000 -0.02681 -0.02688 2.02636 D76 -0.01580 -0.00858 0.00000 -0.03690 -0.03655 -0.05234 D77 -2.08305 -0.00481 0.00000 -0.03704 -0.03694 -2.11999 Item Value Threshold Converged? Maximum Force 0.221627 0.000450 NO RMS Force 0.046505 0.000300 NO Maximum Displacement 0.217845 0.001800 NO RMS Displacement 0.047871 0.001200 NO Predicted change in Energy=-1.031639D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829015 -0.694078 1.501174 2 6 0 1.141178 -1.351988 0.298998 3 6 0 1.101821 1.366755 0.304804 4 6 0 0.819653 0.695224 1.506871 5 1 0 0.397177 -1.245700 2.330643 6 1 0 0.384510 1.233821 2.343696 7 6 0 0.209569 -0.659161 -0.760655 8 1 0 0.443434 -1.342655 -1.540983 9 6 0 0.208257 0.751014 -0.768270 10 1 0 0.546419 1.385178 -1.578597 11 1 0 0.951953 2.441874 0.245407 12 1 0 0.993203 -2.427666 0.237916 13 6 0 2.150730 0.789449 -0.661671 14 1 0 1.963849 1.222675 -1.655369 15 1 0 3.147826 1.132334 -0.354760 16 6 0 2.135435 -0.771409 -0.686207 17 1 0 1.900397 -1.165279 -1.690069 18 1 0 3.142365 -1.139885 -0.443643 19 6 0 -1.660314 0.070641 0.441897 20 1 0 -1.661369 0.092461 1.534379 21 8 0 -0.951369 -1.099922 -0.027460 22 8 0 -0.946104 1.230143 -0.068129 23 1 0 -2.679326 0.069460 0.038462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405531 0.000000 3 C 2.398490 2.719034 0.000000 4 C 1.389345 2.398628 1.405538 0.000000 5 H 1.085721 2.166199 3.380157 2.150412 0.000000 6 H 2.150401 3.382270 2.165477 1.086146 2.479587 7 C 2.345379 1.571868 2.456756 2.710763 3.152039 8 H 3.134333 1.967858 3.343846 3.685635 3.873116 9 C 2.761160 2.536143 1.526133 2.356520 3.691316 10 H 3.726681 3.372118 1.963672 3.173453 4.714440 11 H 3.380275 3.798956 1.087138 2.158606 4.272491 12 H 2.151304 1.087525 3.796565 3.375324 2.476247 13 C 2.936950 2.554962 1.538690 2.546216 4.021283 14 H 3.863360 3.335450 2.146190 3.403991 4.943241 15 H 3.486710 3.259738 2.162433 3.012826 4.520232 16 C 2.548989 1.515338 2.573364 2.948200 3.513954 17 H 3.399106 2.137209 3.320909 3.853557 4.293281 18 H 3.054937 2.145053 3.317716 3.545013 3.904346 19 C 2.811338 3.145259 3.054193 2.770291 3.087618 20 H 2.611849 3.386276 3.281904 2.553341 2.581147 21 O 2.381428 2.132807 3.226528 2.951820 2.720382 22 O 3.052276 3.340499 2.086082 2.425833 3.699772 23 H 3.876980 4.084685 4.006367 3.845863 4.055689 6 7 8 9 10 6 H 0.000000 7 C 3.640190 0.000000 8 H 4.661806 1.063376 0.000000 9 C 3.154125 1.410196 2.244068 0.000000 10 H 3.928550 2.227514 2.730036 1.083119 0.000000 11 H 2.486806 3.343607 4.215737 2.107043 2.146637 12 H 4.267471 2.176887 2.154989 3.425282 4.247013 13 C 3.514148 2.424123 2.869480 1.945775 1.941509 14 H 4.299647 2.723843 2.984236 2.022749 1.428779 15 H 3.863662 3.465193 3.853107 2.992902 2.886005 16 C 4.033237 1.930571 1.979857 2.457340 2.823508 17 H 4.932024 1.994709 1.475273 2.717577 2.889725 18 H 4.583613 2.988793 2.920531 3.505691 3.795129 19 C 3.025084 2.339916 3.217914 2.327868 3.268038 20 H 2.478571 3.054918 3.993444 3.038319 4.029399 21 O 3.585152 1.442089 2.072473 2.306403 3.290154 22 O 2.754533 2.320483 3.274050 1.432590 2.129125 23 H 4.007110 3.084670 3.773638 3.074649 3.840758 11 12 13 14 15 11 H 0.000000 12 H 4.869721 0.000000 13 C 2.233912 3.535386 0.000000 14 H 2.474536 4.225124 1.100021 0.000000 15 H 2.626205 4.203245 1.098165 1.761121 0.000000 16 C 3.548763 2.214021 1.561125 2.223755 2.181520 17 H 4.202042 2.476641 2.222887 2.389049 2.935669 18 H 4.254608 2.596498 2.180185 2.904974 2.273963 19 C 3.533453 3.650247 4.032196 4.342841 4.987992 20 H 3.743079 3.883118 4.454270 4.959242 5.270534 21 O 4.030063 2.369533 3.687134 4.067314 4.679048 22 O 2.273591 4.151403 3.183847 3.314697 4.105117 23 H 4.342506 4.445548 4.933356 5.075238 5.936331 16 17 18 19 20 16 C 0.000000 17 H 1.103683 0.000000 18 H 1.099327 1.759747 0.000000 19 C 4.048380 4.330293 5.031430 0.000000 20 H 4.482520 4.966402 5.339204 1.092700 0.000000 21 O 3.173362 3.301682 4.115029 1.446761 2.089311 22 O 3.726139 4.058485 4.740636 1.454189 2.091400 23 H 4.941066 5.048392 5.965486 1.095968 1.809567 21 22 23 21 O 0.000000 22 O 2.330426 0.000000 23 H 2.087496 2.088684 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081614 -0.792388 1.445655 2 6 0 0.695965 -1.367394 0.319840 3 6 0 0.525397 1.343246 0.448220 4 6 0 0.004261 0.592995 1.516432 5 1 0 -0.504093 -1.406540 2.122822 6 1 0 -0.638892 1.065962 2.252890 7 6 0 0.003887 -0.647301 -0.893941 8 1 0 0.445363 -1.275273 -1.629821 9 6 0 -0.063558 0.759970 -0.833186 10 1 0 0.422724 1.452027 -1.509746 11 1 0 0.341820 2.414001 0.407572 12 1 0 0.618241 -2.442234 0.173591 13 6 0 1.796773 0.861024 -0.271940 14 1 0 1.825318 1.344700 -1.259507 15 1 0 2.677521 1.220552 0.276685 16 6 0 1.862819 -0.695286 -0.375122 17 1 0 1.886793 -1.037885 -1.424011 18 1 0 2.802347 -1.041344 0.078806 19 6 0 -2.127217 -0.055881 -0.129859 20 1 0 -2.383209 -0.098021 0.931595 21 8 0 -1.273047 -1.171100 -0.475977 22 8 0 -1.370741 1.156073 -0.401113 23 1 0 -3.023282 -0.069638 -0.760751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9979215 1.4795377 1.2994192 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 711.6841682126 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 5.03D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999640 0.003728 -0.026566 0.000503 Ang= 3.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.339044914 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0059 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 0.012928383 0.055889869 0.051061197 2 6 0.032392552 0.022075910 -0.065923339 3 6 0.057569118 -0.015685221 -0.065758523 4 6 0.009805958 -0.055232343 0.051232842 5 1 0.004820590 -0.000136103 0.001331848 6 1 0.004419792 -0.000041383 0.000983098 7 6 -0.086877847 -0.106646708 0.052337184 8 1 -0.037943961 0.007991848 -0.030942883 9 6 -0.072288742 0.095223856 0.038036711 10 1 -0.047766759 -0.010634331 -0.020172483 11 1 0.006973092 -0.000123131 0.002931089 12 1 0.002651453 0.001094864 -0.000308838 13 6 0.112488653 0.012465653 0.029793991 14 1 0.023755507 -0.005342826 0.006418967 15 1 0.007912074 -0.006240094 -0.005722109 16 6 0.116136080 -0.008566443 0.019266346 17 1 0.022606474 0.004734928 0.007364915 18 1 0.008202935 0.006672156 -0.006293998 19 6 0.003259031 0.000344241 -0.031432504 20 1 -0.001024743 -0.000019355 0.000662535 21 8 -0.084256022 0.033316338 -0.015679258 22 8 -0.092664996 -0.031143003 -0.019901044 23 1 -0.003098620 0.000001281 0.000714257 ------------------------------------------------------------------- Cartesian Forces: Max 0.116136080 RMS 0.041136977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153925470 RMS 0.033595191 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 --- -0.01494 0.00628 0.00725 0.00802 0.01041 Eigenvalues --- 0.01091 0.01394 0.01626 0.02030 0.02311 Eigenvalues --- 0.02651 0.02770 0.02981 0.03832 0.04264 Eigenvalues --- 0.05052 0.05399 0.05596 0.06290 0.06818 Eigenvalues --- 0.07068 0.07903 0.08444 0.08879 0.09391 Eigenvalues --- 0.09842 0.11037 0.11150 0.11655 0.12162 Eigenvalues --- 0.13593 0.14335 0.15244 0.17132 0.18130 Eigenvalues --- 0.18310 0.19852 0.21956 0.22436 0.24679 Eigenvalues --- 0.25246 0.26691 0.26972 0.28603 0.29061 Eigenvalues --- 0.31186 0.31694 0.32180 0.33022 0.33176 Eigenvalues --- 0.34110 0.34766 0.34994 0.35108 0.35864 Eigenvalues --- 0.35981 0.36694 0.42709 0.45137 0.48012 Eigenvalues --- 0.51191 0.61143 1.31010 Eigenvectors required to have negative eigenvalues: D42 D51 A17 A16 D56 1 -0.36010 0.30475 -0.25801 0.24201 -0.20371 A19 D39 D43 R14 D21 1 -0.19975 0.18560 -0.18049 0.17831 -0.17053 RFO step: Lambda0=7.300831850D-03 Lambda=-1.91428374D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.04407381 RMS(Int)= 0.00120532 Iteration 2 RMS(Cart)= 0.00118665 RMS(Int)= 0.00067891 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00067891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65607 0.04547 0.00000 0.03774 0.03777 2.69384 R2 2.62548 -0.04747 0.00000 -0.04734 -0.04740 2.57808 R3 2.05172 -0.00083 0.00000 -0.00056 -0.00056 2.05116 R4 2.05513 -0.00143 0.00000 0.00042 0.00042 2.05554 R5 2.86357 -0.03424 0.00000 -0.01393 -0.01393 2.84964 R6 2.65608 0.04549 0.00000 0.03298 0.03288 2.68897 R7 2.88397 0.15393 0.00000 0.08254 0.08332 2.96729 R8 2.05439 -0.00124 0.00000 0.00069 0.00069 2.05508 R9 2.90770 0.04662 0.00000 0.00815 0.00724 2.91495 R10 2.05252 -0.00103 0.00000 -0.00047 -0.00047 2.05204 R11 2.00949 0.02560 0.00000 -0.00526 -0.00431 2.00517 R12 2.66488 0.06362 0.00000 0.05465 0.05574 2.72062 R13 2.72515 0.04540 0.00000 0.01530 0.01553 2.74068 R14 2.78786 0.13773 0.00000 0.17346 0.17323 2.96109 R15 2.04680 0.00985 0.00000 0.00921 0.00970 2.05650 R16 2.70720 0.05564 0.00000 -0.01611 -0.01637 2.69083 R17 2.70000 0.05686 0.00000 0.10843 0.10873 2.80873 R18 2.07874 -0.00284 0.00000 0.00205 0.00166 2.08040 R19 2.07523 0.00364 0.00000 -0.00158 -0.00158 2.07365 R20 2.95010 -0.01537 0.00000 -0.01686 -0.01791 2.93219 R21 2.08566 0.02496 0.00000 0.00819 0.00748 2.09314 R22 2.07743 0.00389 0.00000 -0.00189 -0.00189 2.07553 R23 2.06490 0.00066 0.00000 0.00488 0.00488 2.06979 R24 2.73398 -0.01988 0.00000 -0.03747 -0.03726 2.69672 R25 2.74802 -0.01770 0.00000 -0.02466 -0.02482 2.72320 R26 2.07108 0.00262 0.00000 0.00353 0.00353 2.07461 A1 2.06358 -0.00836 0.00000 -0.00985 -0.00996 2.05361 A2 2.09898 0.00720 0.00000 0.00214 0.00218 2.10116 A3 2.09698 0.00064 0.00000 0.00861 0.00866 2.10564 A4 2.07237 -0.00486 0.00000 -0.01512 -0.01511 2.05726 A5 2.12054 0.02253 0.00000 0.01931 0.01923 2.13977 A6 2.01720 -0.01875 0.00000 -0.00884 -0.00881 2.00838 A7 1.86611 0.02792 0.00000 -0.00735 -0.00834 1.85777 A8 2.08466 0.01359 0.00000 -0.00383 -0.00409 2.08057 A9 2.08838 -0.01215 0.00000 0.00840 0.00856 2.09693 A10 1.85446 -0.03794 0.00000 -0.02622 -0.02605 1.82841 A11 1.37567 0.04226 0.00000 0.05795 0.05817 1.43384 A12 2.01607 -0.01807 0.00000 -0.01284 -0.01288 2.00318 A13 2.06338 -0.00856 0.00000 -0.01639 -0.01665 2.04673 A14 2.09639 0.00898 0.00000 0.01208 0.01216 2.10854 A15 2.09720 0.00168 0.00000 0.00291 0.00304 2.10024 A16 2.26398 -0.03709 0.00000 0.02500 0.02317 2.28715 A17 1.93231 0.03081 0.00000 -0.05134 -0.05185 1.88046 A18 1.88350 -0.00791 0.00000 -0.03367 -0.03484 1.84866 A19 1.78654 0.01046 0.00000 -0.05389 -0.05190 1.73464 A20 1.98135 0.00080 0.00000 -0.04164 -0.04167 1.93969 A21 1.67801 -0.05126 0.00000 -0.04809 -0.04838 1.62963 A22 1.56401 0.11349 0.00000 0.07698 0.07769 1.64170 A23 2.20091 0.01297 0.00000 0.01610 0.01378 2.21470 A24 1.90981 -0.03779 0.00000 -0.00054 -0.00009 1.90972 A25 2.00577 -0.00217 0.00000 0.00258 0.00334 2.00912 A26 1.85807 0.03740 0.00000 0.00263 0.00325 1.86132 A27 1.87951 -0.02902 0.00000 -0.02023 -0.02095 1.85855 A28 1.90314 0.02579 0.00000 0.01722 0.01747 1.92061 A29 1.95878 -0.00417 0.00000 0.00032 0.00031 1.95909 A30 1.85850 -0.00027 0.00000 0.00696 0.00716 1.86566 A31 1.95833 0.01508 0.00000 -0.00191 -0.00170 1.95663 A32 1.90230 -0.00653 0.00000 -0.00137 -0.00148 1.90083 A33 1.73634 0.04236 0.00000 0.02672 0.02609 1.76243 A34 1.95981 -0.00912 0.00000 -0.02082 -0.02114 1.93868 A35 1.89114 -0.01167 0.00000 -0.03010 -0.03008 1.86106 A36 1.90615 0.00134 0.00000 0.03095 0.03093 1.93709 A37 1.95324 -0.00454 0.00000 -0.00200 -0.00363 1.94961 A38 1.89936 0.00822 0.00000 0.00795 0.00842 1.90778 A39 1.85057 0.01741 0.00000 0.01734 0.01775 1.86832 A40 1.73281 0.08977 0.00000 0.03927 0.03877 1.77157 A41 1.91876 0.00196 0.00000 0.00598 0.00588 1.92464 A42 1.91263 -0.00013 0.00000 -0.00484 -0.00482 1.90781 A43 1.94675 -0.00132 0.00000 -0.00596 -0.00598 1.94077 A44 1.86573 0.00557 0.00000 0.00908 0.00907 1.87481 A45 1.91274 -0.00400 0.00000 -0.00113 -0.00104 1.91170 A46 1.90541 -0.00182 0.00000 -0.00255 -0.00262 1.90279 A47 1.88824 0.01360 0.00000 0.01753 0.01796 1.90620 A48 1.87600 0.02617 0.00000 0.00787 0.00728 1.88328 D1 -2.96829 0.01296 0.00000 0.00643 0.00643 -2.96185 D2 0.59240 0.02052 0.00000 0.02144 0.02148 0.61388 D3 -0.05824 0.01050 0.00000 0.01184 0.01180 -0.04644 D4 -2.78074 0.01805 0.00000 0.02685 0.02685 -2.75389 D5 0.01753 0.00381 0.00000 0.01560 0.01560 0.03313 D6 2.91556 0.01363 0.00000 0.00951 0.00941 2.92496 D7 -2.89279 0.00538 0.00000 0.01107 0.01111 -2.88168 D8 0.00524 0.01519 0.00000 0.00499 0.00492 0.01016 D9 -0.53815 -0.00531 0.00000 -0.03875 -0.03886 -0.57701 D10 -2.70447 0.01507 0.00000 -0.00040 -0.00050 -2.70496 D11 1.57036 0.00004 0.00000 -0.02106 -0.02107 1.54929 D12 3.01013 -0.00073 0.00000 -0.02249 -0.02254 2.98760 D13 0.84381 0.01965 0.00000 0.01586 0.01583 0.85964 D14 -1.16454 0.00463 0.00000 -0.00479 -0.00474 -1.16928 D15 0.87550 0.04498 0.00000 0.04505 0.04500 0.92049 D16 -2.02241 0.03410 0.00000 0.04982 0.04982 -1.97259 D17 2.97872 0.02684 0.00000 0.00122 0.00109 2.97981 D18 0.08081 0.01597 0.00000 0.00598 0.00592 0.08672 D19 -0.63525 -0.01711 0.00000 -0.02167 -0.02182 -0.65708 D20 2.75002 -0.02799 0.00000 -0.01690 -0.01700 2.73302 D21 -0.82015 0.01566 0.00000 -0.06306 -0.06154 -0.88169 D22 3.12632 0.03553 0.00000 -0.02519 -0.02647 3.09985 D23 1.11865 0.02678 0.00000 -0.03462 -0.03455 1.08411 D24 -3.06461 0.00558 0.00000 -0.03757 -0.03626 -3.10087 D25 0.88185 0.02544 0.00000 0.00030 -0.00118 0.88067 D26 -1.12581 0.01669 0.00000 -0.00914 -0.00926 -1.13507 D27 1.23660 0.01131 0.00000 -0.03991 -0.03782 1.19878 D28 -1.10012 0.03117 0.00000 -0.00204 -0.00275 -1.10287 D29 -3.10779 0.02243 0.00000 -0.01148 -0.01083 -3.11861 D30 2.78656 0.02805 0.00000 -0.01104 -0.01088 2.77569 D31 -1.48671 0.02559 0.00000 -0.00474 -0.00485 -1.49156 D32 0.62278 0.03226 0.00000 0.00548 0.00559 0.62837 D33 0.98487 -0.02773 0.00000 -0.03318 -0.03304 0.95182 D34 2.99478 -0.03019 0.00000 -0.02689 -0.02702 2.96776 D35 -1.17892 -0.02352 0.00000 -0.01666 -0.01658 -1.19550 D36 -0.80957 -0.00602 0.00000 -0.03099 -0.03085 -0.84043 D37 1.20033 -0.00848 0.00000 -0.02469 -0.02482 1.17551 D38 -2.97336 -0.00181 0.00000 -0.01447 -0.01438 -2.98774 D39 1.22221 -0.03659 0.00000 0.05291 0.05323 1.27544 D40 -2.65460 -0.05613 0.00000 -0.06147 -0.06096 -2.71557 D41 -2.15927 0.10140 0.00000 -0.00475 -0.00589 -2.16516 D42 -0.10833 0.03595 0.00000 -0.10717 -0.10809 -0.21642 D43 2.40695 -0.01300 0.00000 -0.07695 -0.07827 2.32868 D44 1.70230 0.10788 0.00000 0.11365 0.11272 1.81503 D45 -2.52994 0.04244 0.00000 0.01122 0.01052 -2.51942 D46 -0.01467 -0.00652 0.00000 0.04144 0.04034 0.02568 D47 -2.58710 0.03509 0.00000 0.02413 0.02039 -2.56671 D48 -0.01862 0.00291 0.00000 -0.03706 -0.03621 -0.05483 D49 0.40896 -0.03015 0.00000 0.00693 0.00739 0.41634 D50 0.98456 -0.04118 0.00000 -0.01068 -0.01086 0.97371 D51 -1.19924 -0.00106 0.00000 0.08356 0.08333 -1.11591 D52 2.59786 0.06044 0.00000 0.05250 0.05283 2.65069 D53 -1.96317 -0.03046 0.00000 -0.01470 -0.01589 -1.97906 D54 0.04198 0.00826 0.00000 -0.02974 -0.02962 0.01236 D55 2.63412 -0.02677 0.00000 0.00230 0.00066 2.63478 D56 -0.31259 -0.01836 0.00000 -0.05494 -0.05577 -0.36836 D57 -0.54663 0.00696 0.00000 0.04513 0.04508 -0.50156 D58 -2.58587 -0.00850 0.00000 0.03161 0.03165 -2.55422 D59 1.61743 -0.00890 0.00000 0.02997 0.02988 1.64730 D60 -0.05115 -0.02208 0.00000 0.02328 0.02283 -0.02833 D61 2.08026 -0.04734 0.00000 -0.03274 -0.03308 2.04718 D62 -2.16358 -0.02351 0.00000 -0.00769 -0.00806 -2.17163 D63 -2.17037 0.00778 0.00000 0.05078 0.05096 -2.11940 D64 -0.03895 -0.01748 0.00000 -0.00523 -0.00495 -0.04390 D65 2.00040 0.00636 0.00000 0.01982 0.02008 2.02048 D66 2.05882 0.00321 0.00000 0.04421 0.04408 2.10289 D67 -2.09295 -0.02204 0.00000 -0.01180 -0.01183 -2.10479 D68 -0.05360 0.00179 0.00000 0.01325 0.01319 -0.04041 D69 0.52500 0.01763 0.00000 -0.03996 -0.03943 0.48557 D70 -1.64524 0.04064 0.00000 0.00938 0.00979 -1.63545 D71 2.56939 0.02249 0.00000 -0.00978 -0.00946 2.55994 D72 -2.03089 -0.00159 0.00000 0.01628 0.01636 -2.01453 D73 0.04383 0.00256 0.00000 0.01905 0.01918 0.06301 D74 2.10670 0.00141 0.00000 0.02055 0.02066 2.12736 D75 2.02636 -0.00177 0.00000 0.01561 0.01571 2.04207 D76 -0.05234 -0.00724 0.00000 0.00588 0.00609 -0.04625 D77 -2.11999 -0.00465 0.00000 0.00350 0.00364 -2.11635 Item Value Threshold Converged? Maximum Force 0.153925 0.000450 NO RMS Force 0.033595 0.000300 NO Maximum Displacement 0.184728 0.001800 NO RMS Displacement 0.044607 0.001200 NO Predicted change in Energy=-7.951693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864055 -0.671610 1.522904 2 6 0 1.178661 -1.321343 0.293689 3 6 0 1.144963 1.356768 0.309812 4 6 0 0.867353 0.692573 1.537222 5 1 0 0.431549 -1.232481 2.345410 6 1 0 0.446510 1.241030 2.374631 7 6 0 0.182479 -0.675876 -0.744021 8 1 0 0.371380 -1.372613 -1.521705 9 6 0 0.151146 0.763455 -0.751275 10 1 0 0.503856 1.420601 -1.543770 11 1 0 1.007616 2.433692 0.246296 12 1 0 1.012437 -2.394338 0.228567 13 6 0 2.194544 0.780542 -0.662671 14 1 0 1.970733 1.207133 -1.652576 15 1 0 3.196906 1.129626 -0.384217 16 6 0 2.189408 -0.770991 -0.680715 17 1 0 1.917023 -1.168149 -1.678180 18 1 0 3.198145 -1.140172 -0.451640 19 6 0 -1.727424 0.055760 0.404573 20 1 0 -1.759122 0.067873 1.499330 21 8 0 -1.023509 -1.096586 -0.057011 22 8 0 -1.011417 1.215146 -0.064262 23 1 0 -2.738985 0.063245 -0.021958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425518 0.000000 3 C 2.380088 2.678371 0.000000 4 C 1.364262 2.387288 1.422940 0.000000 5 H 1.085427 2.185322 3.369989 2.132821 0.000000 6 H 2.134941 3.381141 2.182821 1.085895 2.473728 7 C 2.367174 1.576656 2.483663 2.746957 3.149035 8 H 3.162875 1.987456 3.376744 3.723978 3.870120 9 C 2.782003 2.548355 1.570222 2.398998 3.694840 10 H 3.729823 3.368957 1.962360 3.186638 4.708481 11 H 3.360541 3.759226 1.087503 2.172017 4.263678 12 H 2.159888 1.087745 3.754325 3.355986 2.483620 13 C 2.942055 2.522808 1.542523 2.570739 4.026035 14 H 3.852024 3.287630 2.134303 3.414239 4.929979 15 H 3.510520 3.246554 2.178012 3.051189 4.547263 16 C 2.573398 1.507965 2.568923 2.968012 3.529939 17 H 3.406205 2.111140 3.305056 3.860428 4.289527 18 H 3.092952 2.160244 3.321155 3.570310 3.935233 19 C 2.914703 3.217768 3.154711 2.901946 3.176095 20 H 2.725518 3.466130 3.392626 2.700010 2.684364 21 O 2.497926 2.241217 3.294809 3.052544 2.811990 22 O 3.097796 3.370214 2.193163 2.523412 3.725526 23 H 3.988547 4.167093 4.107106 3.979041 4.163607 6 7 8 9 10 6 H 0.000000 7 C 3.670181 0.000000 8 H 4.692355 1.061093 0.000000 9 C 3.175941 1.439691 2.281414 0.000000 10 H 3.922932 2.266738 2.796441 1.088253 0.000000 11 H 2.503416 3.366154 4.244829 2.125648 2.117654 12 H 4.259314 2.141930 2.125635 3.416660 4.237168 13 C 3.534526 2.485192 2.949227 2.045389 2.011079 14 H 4.306135 2.751191 3.038115 2.078482 1.486316 15 H 3.897220 3.532148 3.941912 3.089573 2.946480 16 C 4.052290 2.010179 2.091516 2.552257 2.896382 17 H 4.938808 2.030673 1.566940 2.776431 2.952412 18 H 4.607539 3.065175 3.031447 3.605243 3.874209 19 C 3.164172 2.345695 3.186812 2.316428 3.261509 20 H 2.647123 3.058692 3.967454 3.032850 4.026339 21 O 3.679441 1.450305 2.041380 2.306852 3.298413 22 O 2.841552 2.337397 3.276090 1.423926 2.127724 23 H 4.156705 3.098810 3.739692 3.061871 3.830711 11 12 13 14 15 11 H 0.000000 12 H 4.828064 0.000000 13 C 2.228884 3.503076 0.000000 14 H 2.457184 4.174640 1.100901 0.000000 15 H 2.625095 4.191148 1.097326 1.765855 0.000000 16 C 3.539205 2.201660 1.551647 2.214793 2.171476 17 H 4.183765 2.440798 2.214876 2.376028 2.931248 18 H 4.249474 2.610159 2.177358 2.908372 2.270799 19 C 3.627678 3.679782 4.128698 4.385645 5.101411 20 H 3.849939 3.919039 4.562195 5.014403 5.407151 21 O 4.084154 2.431212 3.774426 4.101028 4.782779 22 O 2.378612 4.148507 3.290161 3.378761 4.221335 23 H 4.441620 4.491730 5.026404 5.113593 6.041787 16 17 18 19 20 16 C 0.000000 17 H 1.107640 0.000000 18 H 1.098326 1.773826 0.000000 19 C 4.147643 4.372392 5.140485 0.000000 20 H 4.587721 5.013818 5.462614 1.095283 0.000000 21 O 3.289050 3.358577 4.240282 1.427045 2.078290 22 O 3.817072 4.106165 4.839215 1.441057 2.078489 23 H 5.041723 5.092918 6.073084 1.097834 1.809550 21 22 23 21 O 0.000000 22 O 2.311775 0.000000 23 H 2.071061 2.076814 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177263 -0.719691 1.495111 2 6 0 0.738995 -1.331005 0.336296 3 6 0 0.605918 1.343545 0.388707 4 6 0 0.128427 0.643207 1.531636 5 1 0 -0.380501 -1.312722 2.213001 6 1 0 -0.460840 1.158679 2.284112 7 6 0 -0.068804 -0.695151 -0.859111 8 1 0 0.286977 -1.367687 -1.598728 9 6 0 -0.150336 0.742194 -0.849054 10 1 0 0.320001 1.428149 -1.550868 11 1 0 0.443924 2.416578 0.317851 12 1 0 0.626808 -2.407108 0.224029 13 6 0 1.838671 0.823850 -0.379159 14 1 0 1.788173 1.265090 -1.386503 15 1 0 2.758172 1.199053 0.087602 16 6 0 1.893183 -0.726227 -0.422688 17 1 0 1.826238 -1.109504 -1.459743 18 1 0 2.854166 -1.067407 -0.014734 19 6 0 -2.184683 -0.052161 -0.076866 20 1 0 -2.420487 -0.065725 0.992647 21 8 0 -1.365749 -1.170282 -0.416881 22 8 0 -1.436243 1.140193 -0.384721 23 1 0 -3.098502 -0.068043 -0.685078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9961992 1.4029063 1.2542742 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 703.6686602745 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 5.64D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999569 0.017131 -0.023466 0.004297 Ang= 3.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.420332429 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0068 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 0.012176165 0.030475838 0.038594739 2 6 0.003948414 0.017619386 -0.054754115 3 6 0.029246441 -0.020487847 -0.063576805 4 6 0.006248389 -0.030161327 0.035703666 5 1 0.005111323 -0.001178310 0.001289753 6 1 0.003926872 0.000451905 0.000929012 7 6 -0.077135598 -0.078819445 0.055733304 8 1 -0.024946849 0.008044731 -0.032671826 9 6 -0.036229440 0.078925228 0.045190691 10 1 -0.042999874 -0.012729257 -0.020148708 11 1 0.006641248 0.000636108 0.004643142 12 1 0.004842997 -0.000699353 0.002992280 13 6 0.084271137 0.014839256 0.024516731 14 1 0.020067608 -0.004885849 0.004908646 15 1 0.004867245 -0.003709498 -0.004468274 16 6 0.086831426 -0.007090925 0.011297281 17 1 0.020867239 0.004872743 0.007701722 18 1 0.004788777 0.004320918 -0.004704856 19 6 0.002505421 0.002081516 -0.021979857 20 1 -0.000898679 0.000063577 0.000568563 21 8 -0.049498989 0.021411462 -0.013714962 22 8 -0.061984049 -0.023725794 -0.019512883 23 1 -0.002647224 -0.000255063 0.001462756 ------------------------------------------------------------------- Cartesian Forces: Max 0.086831426 RMS 0.031327456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100443457 RMS 0.022976835 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 --- 0.00388 0.00616 0.00720 0.00890 0.01050 Eigenvalues --- 0.01339 0.01530 0.01657 0.02305 0.02355 Eigenvalues --- 0.02751 0.02821 0.02986 0.03855 0.04264 Eigenvalues --- 0.05040 0.05434 0.05604 0.06291 0.06831 Eigenvalues --- 0.07114 0.07905 0.08433 0.08926 0.09435 Eigenvalues --- 0.09831 0.11034 0.11146 0.11650 0.12151 Eigenvalues --- 0.13310 0.14327 0.15070 0.16861 0.18080 Eigenvalues --- 0.18308 0.19630 0.21971 0.22468 0.24732 Eigenvalues --- 0.25144 0.26691 0.27077 0.28643 0.28998 Eigenvalues --- 0.31228 0.31704 0.32176 0.32971 0.33078 Eigenvalues --- 0.34200 0.34769 0.34995 0.35103 0.35866 Eigenvalues --- 0.35956 0.36857 0.42553 0.45122 0.47703 Eigenvalues --- 0.51154 0.60703 1.24605 Eigenvectors required to have negative eigenvalues: D56 D51 D67 D61 D68 1 -0.24426 0.24224 0.19665 0.18784 0.17928 D59 D62 D64 D32 D31 1 0.17150 0.17048 0.15605 -0.15185 -0.15146 RFO step: Lambda0=1.294264488D-02 Lambda=-1.28262851D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.05974351 RMS(Int)= 0.00304158 Iteration 2 RMS(Cart)= 0.00358471 RMS(Int)= 0.00099710 Iteration 3 RMS(Cart)= 0.00001388 RMS(Int)= 0.00099705 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69384 0.03216 0.00000 0.03441 0.03511 2.72894 R2 2.57808 -0.02573 0.00000 -0.01833 -0.01758 2.56050 R3 2.05116 -0.00045 0.00000 0.00003 0.00003 2.05119 R4 2.05554 -0.00023 0.00000 0.00122 0.00122 2.05676 R5 2.84964 -0.01835 0.00000 0.00281 0.00271 2.85235 R6 2.68897 0.03238 0.00000 0.02767 0.02764 2.71660 R7 2.96729 0.10044 0.00000 0.09458 0.09455 3.06183 R8 2.05508 -0.00048 0.00000 0.00293 0.00293 2.05801 R9 2.91495 0.02877 0.00000 -0.01113 -0.01169 2.90326 R10 2.05204 -0.00058 0.00000 -0.00144 -0.00144 2.05060 R11 2.00517 0.02316 0.00000 0.02647 0.02668 2.03186 R12 2.72062 0.04415 0.00000 0.05275 0.05210 2.77272 R13 2.74068 0.02537 0.00000 -0.00808 -0.00798 2.73270 R14 2.96109 0.09847 0.00000 0.17523 0.17432 3.13541 R15 2.05650 0.00676 0.00000 0.00377 0.00436 2.06086 R16 2.69083 0.03442 0.00000 -0.02575 -0.02614 2.66469 R17 2.80873 0.04565 0.00000 0.11397 0.11485 2.92358 R18 2.08040 -0.00210 0.00000 0.00547 0.00572 2.08612 R19 2.07365 0.00213 0.00000 -0.00075 -0.00075 2.07290 R20 2.93219 -0.00914 0.00000 -0.02406 -0.02467 2.90752 R21 2.09314 0.01464 0.00000 -0.01563 -0.01634 2.07680 R22 2.07553 0.00196 0.00000 0.00016 0.00016 2.07570 R23 2.06979 0.00060 0.00000 0.00426 0.00426 2.07405 R24 2.69672 -0.01157 0.00000 -0.01886 -0.01831 2.67841 R25 2.72320 -0.01125 0.00000 -0.01508 -0.01482 2.70839 R26 2.07461 0.00187 0.00000 0.00273 0.00273 2.07733 A1 2.05361 -0.00658 0.00000 -0.00915 -0.00934 2.04428 A2 2.10116 0.00443 0.00000 0.00140 0.00127 2.10243 A3 2.10564 0.00177 0.00000 0.00294 0.00290 2.10854 A4 2.05726 -0.00330 0.00000 -0.00907 -0.00885 2.04841 A5 2.13977 0.01192 0.00000 0.00505 0.00460 2.14437 A6 2.00838 -0.01123 0.00000 -0.00514 -0.00510 2.00328 A7 1.85777 0.01772 0.00000 -0.02907 -0.02954 1.82822 A8 2.08057 0.00842 0.00000 -0.00688 -0.00783 2.07274 A9 2.09693 -0.00929 0.00000 0.03495 0.03535 2.13228 A10 1.82841 -0.02420 0.00000 -0.03189 -0.03200 1.79641 A11 1.43384 0.03125 0.00000 0.04986 0.04862 1.48246 A12 2.00318 -0.01210 0.00000 -0.01865 -0.01811 1.98507 A13 2.04673 -0.00569 0.00000 -0.02129 -0.02214 2.02459 A14 2.10854 0.00618 0.00000 0.01462 0.01479 2.12333 A15 2.10024 0.00092 0.00000 0.00284 0.00331 2.10356 A16 2.28715 -0.03183 0.00000 -0.02488 -0.02411 2.26304 A17 1.88046 0.02174 0.00000 -0.00071 -0.00150 1.87896 A18 1.84866 -0.00338 0.00000 -0.01293 -0.01426 1.83439 A19 1.73464 0.00911 0.00000 0.04090 0.03955 1.77419 A20 1.93969 -0.00076 0.00000 -0.04324 -0.04319 1.89650 A21 1.62963 -0.03253 0.00000 -0.05126 -0.05197 1.57766 A22 1.64170 0.07871 0.00000 0.07718 0.07876 1.72046 A23 2.21470 0.00548 0.00000 0.02503 0.02282 2.23751 A24 1.90972 -0.02567 0.00000 -0.00941 -0.00976 1.89996 A25 2.00912 0.00134 0.00000 0.00267 0.00456 2.01368 A26 1.86132 0.02575 0.00000 -0.03750 -0.03972 1.82160 A27 1.85855 -0.02022 0.00000 -0.00113 -0.00314 1.85542 A28 1.92061 0.01745 0.00000 0.01906 0.02011 1.94073 A29 1.95909 -0.00256 0.00000 0.00355 0.00247 1.96156 A30 1.86566 0.00102 0.00000 -0.00376 -0.00339 1.86227 A31 1.95663 0.00790 0.00000 -0.02134 -0.01937 1.93727 A32 1.90083 -0.00309 0.00000 0.00377 0.00309 1.90392 A33 1.76243 0.02779 0.00000 0.03351 0.02886 1.79130 A34 1.93868 -0.00538 0.00000 -0.01534 -0.01708 1.92160 A35 1.86106 -0.00928 0.00000 0.00046 0.00163 1.86269 A36 1.93709 0.00172 0.00000 0.00605 0.00624 1.94332 A37 1.94961 -0.00598 0.00000 0.00949 0.00931 1.95892 A38 1.90778 0.00641 0.00000 -0.00123 -0.00055 1.90723 A39 1.86832 0.01279 0.00000 0.00145 0.00134 1.86966 A40 1.77157 0.05868 0.00000 -0.02023 -0.02221 1.74936 A41 1.92464 0.00181 0.00000 0.00595 0.00583 1.93046 A42 1.90781 0.00021 0.00000 -0.00755 -0.00730 1.90051 A43 1.94077 -0.00156 0.00000 -0.00455 -0.00455 1.93622 A44 1.87481 0.00377 0.00000 0.00936 0.00916 1.88397 A45 1.91170 -0.00302 0.00000 -0.00587 -0.00566 1.90604 A46 1.90279 -0.00106 0.00000 0.00312 0.00294 1.90573 A47 1.90620 0.00797 0.00000 0.00351 0.00300 1.90920 A48 1.88328 0.01719 0.00000 0.00872 0.00713 1.89040 D1 -2.96185 0.00762 0.00000 0.00679 0.00717 -2.95468 D2 0.61388 0.01745 0.00000 0.03249 0.03264 0.64652 D3 -0.04644 0.00599 0.00000 -0.01634 -0.01636 -0.06279 D4 -2.75389 0.01581 0.00000 0.00936 0.00910 -2.74479 D5 0.03313 0.00206 0.00000 -0.00145 -0.00191 0.03122 D6 2.92496 0.00835 0.00000 -0.01817 -0.01887 2.90609 D7 -2.88168 0.00334 0.00000 0.02196 0.02194 -2.85974 D8 0.01016 0.00963 0.00000 0.00524 0.00498 0.01513 D9 -0.57701 -0.00794 0.00000 -0.08304 -0.08277 -0.65978 D10 -2.70496 0.00850 0.00000 -0.08587 -0.08511 -2.79007 D11 1.54929 -0.00230 0.00000 -0.09102 -0.09095 1.45835 D12 2.98760 0.00002 0.00000 -0.05701 -0.05697 2.93063 D13 0.85964 0.01646 0.00000 -0.05984 -0.05930 0.80034 D14 -1.16928 0.00566 0.00000 -0.06499 -0.06514 -1.23443 D15 0.92049 0.03003 0.00000 0.07070 0.06922 0.98971 D16 -1.97259 0.02298 0.00000 0.08554 0.08419 -1.88840 D17 2.97981 0.01769 0.00000 0.00168 0.00137 2.98117 D18 0.08672 0.01064 0.00000 0.01652 0.01634 0.10306 D19 -0.65708 -0.01484 0.00000 0.01763 0.01813 -0.63895 D20 2.73302 -0.02190 0.00000 0.03247 0.03310 2.76613 D21 -0.88169 0.00995 0.00000 -0.10282 -0.10038 -0.98206 D22 3.09985 0.02255 0.00000 -0.08397 -0.08379 3.01606 D23 1.08411 0.01687 0.00000 -0.08884 -0.08825 0.99586 D24 -3.10087 0.00397 0.00000 -0.06042 -0.05958 3.12274 D25 0.88067 0.01658 0.00000 -0.04157 -0.04299 0.83768 D26 -1.13507 0.01090 0.00000 -0.04644 -0.04746 -1.18253 D27 1.19878 0.00855 0.00000 -0.05357 -0.05212 1.14666 D28 -1.10287 0.02115 0.00000 -0.03472 -0.03553 -1.13840 D29 -3.11861 0.01547 0.00000 -0.03959 -0.03999 3.12458 D30 2.77569 0.01914 0.00000 -0.08726 -0.08735 2.68834 D31 -1.49156 0.01807 0.00000 -0.08273 -0.08291 -1.57447 D32 0.62837 0.02465 0.00000 -0.06211 -0.06272 0.56565 D33 0.95182 -0.01892 0.00000 -0.08205 -0.08308 0.86875 D34 2.96776 -0.01999 0.00000 -0.07752 -0.07864 2.88912 D35 -1.19550 -0.01340 0.00000 -0.05690 -0.05845 -1.25394 D36 -0.84043 -0.00651 0.00000 -0.06964 -0.06951 -0.90994 D37 1.17551 -0.00758 0.00000 -0.06511 -0.06507 1.11044 D38 -2.98774 -0.00100 0.00000 -0.04450 -0.04488 -3.03263 D39 1.27544 -0.02453 0.00000 0.07915 0.07726 1.35269 D40 -2.71557 -0.03718 0.00000 0.02541 0.02349 -2.69208 D41 -2.16516 0.06980 0.00000 0.09981 0.10053 -2.06463 D42 -0.21642 0.02614 0.00000 0.00231 0.00117 -0.21525 D43 2.32868 -0.00911 0.00000 0.03395 0.03355 2.36223 D44 1.81503 0.07337 0.00000 0.14853 0.14878 1.96380 D45 -2.51942 0.02971 0.00000 0.05104 0.04942 -2.47000 D46 0.02568 -0.00555 0.00000 0.08267 0.08180 0.10747 D47 -2.56671 0.02911 0.00000 -0.00369 -0.00376 -2.57047 D48 -0.05483 0.00152 0.00000 -0.05123 -0.05066 -0.10550 D49 0.41634 -0.02389 0.00000 -0.10429 -0.10688 0.30946 D50 0.97371 -0.02973 0.00000 0.04816 0.04503 1.01874 D51 -1.11591 -0.00222 0.00000 0.13993 0.13857 -0.97734 D52 2.65069 0.04223 0.00000 0.10961 0.10794 2.75863 D53 -1.97906 -0.01911 0.00000 -0.06650 -0.06650 -2.04556 D54 0.01236 0.00692 0.00000 -0.08342 -0.08274 -0.07037 D55 2.63478 -0.02077 0.00000 -0.04677 -0.04723 2.58754 D56 -0.36836 -0.00994 0.00000 -0.15351 -0.15586 -0.52421 D57 -0.50156 0.00508 0.00000 0.11520 0.11599 -0.38557 D58 -2.55422 -0.00553 0.00000 0.09558 0.09598 -2.45824 D59 1.64730 -0.00694 0.00000 0.10565 0.10525 1.75255 D60 -0.02833 -0.01422 0.00000 0.09151 0.09062 0.06229 D61 2.04718 -0.03348 0.00000 0.08813 0.08733 2.13451 D62 -2.17163 -0.01720 0.00000 0.09494 0.09439 -2.07724 D63 -2.11940 0.00808 0.00000 0.10550 0.10637 -2.01304 D64 -0.04390 -0.01118 0.00000 0.10211 0.10308 0.05919 D65 2.02048 0.00510 0.00000 0.10892 0.11014 2.13062 D66 2.10289 0.00403 0.00000 0.12064 0.12014 2.22303 D67 -2.10479 -0.01523 0.00000 0.11725 0.11685 -1.98793 D68 -0.04041 0.00105 0.00000 0.12406 0.12391 0.08350 D69 0.48557 0.01048 0.00000 0.05565 0.05549 0.54106 D70 -1.63545 0.02668 0.00000 0.06857 0.06993 -1.56553 D71 2.55994 0.01422 0.00000 0.06366 0.06429 2.62423 D72 -2.01453 -0.00073 0.00000 0.00237 0.00270 -2.01183 D73 0.06301 0.00279 0.00000 0.00220 0.00272 0.06574 D74 2.12736 0.00204 0.00000 0.00806 0.00835 2.13571 D75 2.04207 -0.00159 0.00000 0.05780 0.05806 2.10013 D76 -0.04625 -0.00608 0.00000 0.04945 0.04986 0.00361 D77 -2.11635 -0.00404 0.00000 0.04947 0.04979 -2.06656 Item Value Threshold Converged? Maximum Force 0.100443 0.000450 NO RMS Force 0.022977 0.000300 NO Maximum Displacement 0.226469 0.001800 NO RMS Displacement 0.060671 0.001200 NO Predicted change in Energy=-4.907047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891971 -0.651282 1.545971 2 6 0 1.194172 -1.297300 0.290286 3 6 0 1.218928 1.346422 0.316098 4 6 0 0.923895 0.703132 1.567389 5 1 0 0.431643 -1.209415 2.355151 6 1 0 0.506515 1.269663 2.393431 7 6 0 0.146747 -0.669213 -0.726537 8 1 0 0.361477 -1.336651 -1.541704 9 6 0 0.088983 0.796777 -0.706807 10 1 0 0.430445 1.495519 -1.471324 11 1 0 1.108002 2.427388 0.243691 12 1 0 0.997901 -2.365346 0.217174 13 6 0 2.220795 0.758828 -0.689552 14 1 0 1.920144 1.135511 -1.682714 15 1 0 3.234920 1.133527 -0.504059 16 6 0 2.240704 -0.779458 -0.666218 17 1 0 2.012537 -1.213334 -1.649823 18 1 0 3.244870 -1.124883 -0.385430 19 6 0 -1.794105 0.024399 0.374788 20 1 0 -1.874902 -0.019099 1.468484 21 8 0 -1.091539 -1.103296 -0.118772 22 8 0 -1.056901 1.198182 0.010267 23 1 0 -2.788895 0.063215 -0.091360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444095 0.000000 3 C 2.368609 2.643964 0.000000 4 C 1.354960 2.388675 1.437565 0.000000 5 H 1.085442 2.202916 3.363013 2.126198 0.000000 6 H 2.134666 3.389011 2.197439 1.085131 2.480504 7 C 2.391646 1.589189 2.509869 2.783771 3.141621 8 H 3.207007 2.012739 3.374245 3.760783 3.899563 9 C 2.795831 2.569201 1.620253 2.424420 3.676657 10 H 3.731733 3.389157 1.959289 3.178859 4.685998 11 H 3.349748 3.725976 1.089052 2.181543 4.259349 12 H 2.171391 1.088389 3.719659 3.353225 2.495550 13 C 2.958335 2.498339 1.536338 2.603619 4.042927 14 H 3.830689 3.215328 2.128717 3.426752 4.900884 15 H 3.588534 3.271782 2.186825 3.133205 4.639269 16 C 2.594088 1.509400 2.555061 2.986814 3.547708 17 H 3.432881 2.107320 3.323705 3.899800 4.305701 18 H 3.080705 2.166029 3.271686 3.541478 3.928380 19 C 3.007194 3.268613 3.290829 3.044749 3.224607 20 H 2.839233 3.527203 3.572734 2.892172 2.742842 21 O 2.628687 2.330116 3.395363 3.188776 2.907170 22 O 3.094674 3.372413 2.301066 2.567733 3.675700 23 H 4.091471 4.226285 4.227918 4.116522 4.239914 6 7 8 9 10 6 H 0.000000 7 C 3.690918 0.000000 8 H 4.722203 1.075212 0.000000 9 C 3.163768 1.467260 2.307124 0.000000 10 H 3.872096 2.306785 2.833884 1.090561 0.000000 11 H 2.514656 3.384418 4.232366 2.144933 2.066093 12 H 4.265073 2.119415 2.134690 3.417440 4.251977 13 C 3.564337 2.518401 2.928183 2.132219 2.087878 14 H 4.316400 2.704855 2.925903 2.102447 1.547092 15 H 3.982233 3.582762 3.928761 3.170399 2.988598 16 C 4.070352 2.097725 2.146726 2.667596 3.016746 17 H 4.978081 2.151674 1.659186 2.937667 3.142095 18 H 4.577610 3.149977 3.113804 3.708866 3.995831 19 C 3.304308 2.336861 3.189347 2.304872 3.243601 20 H 2.861395 3.054149 3.974741 3.042102 4.031273 21 O 3.807345 1.446084 2.047058 2.312941 3.301465 22 O 2.851114 2.340686 3.293294 1.410096 2.120311 23 H 4.299934 3.091585 3.740049 3.032997 3.784171 11 12 13 14 15 11 H 0.000000 12 H 4.794072 0.000000 13 C 2.212090 3.475354 0.000000 14 H 2.457551 4.088534 1.103926 0.000000 15 H 2.599421 4.215038 1.096931 1.765749 0.000000 16 C 3.520626 2.199996 1.538592 2.191605 2.162007 17 H 4.202194 2.417085 2.203387 2.350891 2.883531 18 H 4.192926 2.636428 2.165546 2.923565 2.261546 19 C 3.770115 3.678454 4.218012 4.389024 5.224331 20 H 4.047608 3.914543 4.694360 5.066117 5.597299 21 O 4.175534 2.464019 3.842506 4.065514 4.885701 22 O 2.500447 4.118708 3.380247 3.425333 4.323013 23 H 4.570271 4.509204 5.093006 5.085005 6.132067 16 17 18 19 20 16 C 0.000000 17 H 1.098994 0.000000 18 H 1.098413 1.767812 0.000000 19 C 4.243768 4.485706 5.223988 0.000000 20 H 4.698224 5.124668 5.556242 1.097538 0.000000 21 O 3.392405 3.462877 4.344654 1.417355 2.075697 22 O 3.904214 4.241787 4.904941 1.433217 2.068162 23 H 5.132001 5.206932 6.156654 1.099276 1.809771 21 22 23 21 O 0.000000 22 O 2.305353 0.000000 23 H 2.059737 2.073230 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240848 -0.584590 1.560628 2 6 0 0.747721 -1.290649 0.407385 3 6 0 0.717318 1.350061 0.279842 4 6 0 0.242995 0.769281 1.506343 5 1 0 -0.329334 -1.109628 2.320504 6 1 0 -0.309028 1.368867 2.222778 7 6 0 -0.140014 -0.749885 -0.794705 8 1 0 0.212122 -1.455295 -1.525784 9 6 0 -0.228321 0.712719 -0.871150 10 1 0 0.214801 1.377223 -1.613713 11 1 0 0.598295 2.421767 0.127148 12 1 0 0.585837 -2.366221 0.368273 13 6 0 1.874994 0.735959 -0.522030 14 1 0 1.725878 1.048197 -1.570326 15 1 0 2.840339 1.148860 -0.204415 16 6 0 1.920585 -0.797474 -0.404685 17 1 0 1.857141 -1.291641 -1.384258 18 1 0 2.875062 -1.098277 0.048085 19 6 0 -2.241962 -0.051147 -0.050057 20 1 0 -2.491645 -0.036022 1.018596 21 8 0 -1.449417 -1.184268 -0.361190 22 8 0 -1.479596 1.120884 -0.365103 23 1 0 -3.152351 -0.066399 -0.665986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9950442 1.3382310 1.2100044 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 696.4143683033 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.29D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999207 0.034952 -0.017011 0.008590 Ang= 4.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.470790226 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0075 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 0.010555266 0.017050873 0.027943917 2 6 -0.014651210 0.016127591 -0.045426150 3 6 0.000135093 -0.015894806 -0.056345638 4 6 0.008298139 -0.019657127 0.022338654 5 1 0.005547343 -0.002203418 0.001356997 6 1 0.004134785 0.000624877 0.001183517 7 6 -0.058676699 -0.060713554 0.040771828 8 1 -0.020513863 0.013808442 -0.024862322 9 6 -0.004697537 0.060819058 0.048445444 10 1 -0.039466834 -0.013573744 -0.021130227 11 1 0.007114683 0.000925941 0.006736462 12 1 0.006747147 -0.001931909 0.005525274 13 6 0.064958769 0.014694453 0.013654872 14 1 0.016914180 -0.003210405 0.004873101 15 1 0.002479886 -0.002043645 -0.002894189 16 6 0.067708711 -0.009706242 0.018139772 17 1 0.013633199 0.002845482 0.003223493 18 1 0.002533400 0.002208191 -0.003253639 19 6 0.000607883 0.003761678 -0.013907769 20 1 -0.000641245 -0.000106011 -0.000159872 21 8 -0.027414692 0.014029495 -0.011602741 22 8 -0.043175968 -0.017593330 -0.016451304 23 1 -0.002130436 -0.000261890 0.001840520 ------------------------------------------------------------------- Cartesian Forces: Max 0.067708711 RMS 0.024242749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067739362 RMS 0.015472724 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 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00435 0.00721 0.00807 0.00980 0.01071 Eigenvalues --- 0.01365 0.01540 0.01686 0.02303 0.02348 Eigenvalues --- 0.02745 0.02812 0.03030 0.03853 0.04258 Eigenvalues --- 0.05053 0.05428 0.05597 0.06282 0.06828 Eigenvalues --- 0.07110 0.07904 0.08417 0.08930 0.09449 Eigenvalues --- 0.09813 0.11022 0.11135 0.11647 0.12135 Eigenvalues --- 0.13196 0.14296 0.14990 0.16679 0.18043 Eigenvalues --- 0.18257 0.19575 0.21974 0.22440 0.24717 Eigenvalues --- 0.25097 0.26645 0.27012 0.28624 0.28956 Eigenvalues --- 0.31206 0.31699 0.32169 0.32928 0.33069 Eigenvalues --- 0.34197 0.34769 0.34995 0.35101 0.35864 Eigenvalues --- 0.35949 0.36856 0.42507 0.45094 0.47490 Eigenvalues --- 0.51076 0.60498 1.22779 Eigenvectors required to have negative eigenvalues: D42 D45 D68 D36 D65 1 0.31642 0.28434 0.19006 -0.18678 0.18651 D37 D55 D66 D63 D9 1 -0.18324 -0.18053 0.17742 0.17387 -0.16886 RFO step: Lambda0=2.979422997D-02 Lambda=-7.75551362D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.05572992 RMS(Int)= 0.00274471 Iteration 2 RMS(Cart)= 0.00255606 RMS(Int)= 0.00125232 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00125231 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72894 0.02021 0.00000 0.02623 0.02567 2.75461 R2 2.56050 -0.01532 0.00000 -0.01013 -0.01031 2.55019 R3 2.05119 -0.00021 0.00000 0.00019 0.00019 2.05138 R4 2.05676 0.00031 0.00000 0.00231 0.00231 2.05907 R5 2.85235 -0.00927 0.00000 -0.00147 -0.00178 2.85058 R6 2.71660 0.02180 0.00000 0.01820 0.01862 2.73522 R7 3.06183 0.06415 0.00000 0.08904 0.09089 3.15273 R8 2.05801 -0.00025 0.00000 0.00278 0.00278 2.06079 R9 2.90326 0.01782 0.00000 -0.03399 -0.03580 2.86746 R10 2.05060 -0.00036 0.00000 -0.00091 -0.00091 2.04969 R11 2.03186 0.01541 0.00000 0.02076 0.02109 2.05295 R12 2.77272 0.02978 0.00000 0.03515 0.03528 2.80800 R13 2.73270 0.01315 0.00000 -0.01994 -0.01992 2.71279 R14 3.13541 0.06774 0.00000 0.06799 0.06859 3.20400 R15 2.06086 0.00383 0.00000 0.01917 0.02030 2.08116 R16 2.66469 0.02280 0.00000 -0.04207 -0.04206 2.62263 R17 2.92358 0.03500 0.00000 0.05732 0.05735 2.98093 R18 2.08612 -0.00161 0.00000 -0.00993 -0.01209 2.07402 R19 2.07290 0.00111 0.00000 -0.00167 -0.00167 2.07122 R20 2.90752 -0.00326 0.00000 -0.00695 -0.00691 2.90060 R21 2.07680 0.01016 0.00000 0.00873 0.00869 2.08549 R22 2.07570 0.00079 0.00000 -0.00329 -0.00329 2.07241 R23 2.07405 -0.00011 0.00000 0.00384 0.00384 2.07788 R24 2.67841 -0.00596 0.00000 -0.01856 -0.01855 2.65987 R25 2.70839 -0.00700 0.00000 -0.01424 -0.01424 2.69415 R26 2.07733 0.00114 0.00000 0.00211 0.00211 2.07944 A1 2.04428 -0.00500 0.00000 0.00030 -0.00064 2.04364 A2 2.10243 0.00236 0.00000 -0.00601 -0.00601 2.09642 A3 2.10854 0.00229 0.00000 -0.00355 -0.00341 2.10513 A4 2.04841 -0.00177 0.00000 -0.02306 -0.02292 2.02550 A5 2.14437 0.00402 0.00000 0.01368 0.01345 2.15782 A6 2.00328 -0.00626 0.00000 0.00860 0.00881 2.01209 A7 1.82822 0.01119 0.00000 -0.01158 -0.01123 1.81699 A8 2.07274 0.00537 0.00000 0.00155 -0.00003 2.07271 A9 2.13228 -0.00793 0.00000 0.00558 0.00468 2.13697 A10 1.79641 -0.01373 0.00000 -0.06254 -0.06269 1.73372 A11 1.48246 0.02182 0.00000 0.07916 0.07786 1.56032 A12 1.98507 -0.00709 0.00000 -0.00807 -0.00561 1.97946 A13 2.02459 -0.00188 0.00000 -0.02506 -0.02478 1.99981 A14 2.12333 0.00296 0.00000 0.00971 0.00958 2.13291 A15 2.10356 -0.00014 0.00000 0.01565 0.01558 2.11914 A16 2.26304 -0.02539 0.00000 -0.03352 -0.03477 2.22827 A17 1.87896 0.01497 0.00000 0.00817 0.00776 1.88673 A18 1.83439 -0.00099 0.00000 -0.01367 -0.01410 1.82030 A19 1.77419 0.00791 0.00000 -0.04135 -0.04241 1.73179 A20 1.89650 0.00079 0.00000 -0.04168 -0.04285 1.85365 A21 1.57766 -0.01889 0.00000 -0.10718 -0.10762 1.47004 A22 1.72046 0.05257 0.00000 0.04728 0.04768 1.76814 A23 2.23751 0.00028 0.00000 -0.00258 -0.01118 2.22633 A24 1.89996 -0.01753 0.00000 0.00321 0.00314 1.90310 A25 2.01368 0.00325 0.00000 0.06642 0.06622 2.07990 A26 1.82160 0.01677 0.00000 0.13945 0.14154 1.96314 A27 1.85542 -0.01378 0.00000 -0.01152 -0.01184 1.84358 A28 1.94073 0.01156 0.00000 -0.00531 -0.00405 1.93668 A29 1.96156 -0.00290 0.00000 0.00674 0.00468 1.96624 A30 1.86227 0.00110 0.00000 0.01576 0.01580 1.87808 A31 1.93727 0.00481 0.00000 0.00481 0.00553 1.94279 A32 1.90392 -0.00063 0.00000 -0.00976 -0.00929 1.89463 A33 1.79130 0.01802 0.00000 -0.04403 -0.04679 1.74450 A34 1.92160 -0.00190 0.00000 -0.01518 -0.01616 1.90544 A35 1.86269 -0.00689 0.00000 -0.01010 -0.01112 1.85157 A36 1.94332 0.00107 0.00000 0.03644 0.03695 1.98027 A37 1.95892 -0.00772 0.00000 -0.00927 -0.00860 1.95032 A38 1.90723 0.00540 0.00000 0.00871 0.00886 1.91609 A39 1.86966 0.01001 0.00000 -0.01004 -0.00989 1.85978 A40 1.74936 0.03481 0.00000 0.05516 0.05363 1.80299 A41 1.93046 0.00151 0.00000 0.00101 0.00101 1.93148 A42 1.90051 0.00067 0.00000 -0.00424 -0.00435 1.89616 A43 1.93622 -0.00157 0.00000 -0.00573 -0.00576 1.93047 A44 1.88397 0.00185 0.00000 0.00749 0.00724 1.89121 A45 1.90604 -0.00187 0.00000 0.00555 0.00567 1.91171 A46 1.90573 -0.00051 0.00000 -0.00383 -0.00364 1.90209 A47 1.90920 0.00537 0.00000 0.00590 0.00561 1.91481 A48 1.89040 0.01169 0.00000 0.00127 0.00099 1.89139 D1 -2.95468 0.00409 0.00000 0.01994 0.01983 -2.93485 D2 0.64652 0.01576 0.00000 0.02023 0.01985 0.66636 D3 -0.06279 0.00282 0.00000 -0.02113 -0.02120 -0.08399 D4 -2.74479 0.01449 0.00000 -0.02084 -0.02119 -2.76597 D5 0.03122 0.00051 0.00000 -0.03676 -0.03716 -0.00594 D6 2.90609 0.00431 0.00000 -0.03340 -0.03350 2.87259 D7 -2.85974 0.00178 0.00000 0.00483 0.00448 -2.85526 D8 0.01513 0.00558 0.00000 0.00819 0.00814 0.02327 D9 -0.65978 -0.00994 0.00000 0.05659 0.05700 -0.60279 D10 -2.79007 0.00482 0.00000 0.08298 0.08304 -2.70703 D11 1.45835 -0.00369 0.00000 0.08156 0.08194 1.54029 D12 2.93063 0.00047 0.00000 0.06453 0.06462 2.99524 D13 0.80034 0.01522 0.00000 0.09092 0.09066 0.89100 D14 -1.23443 0.00671 0.00000 0.08950 0.08957 -1.14486 D15 0.98971 0.01776 0.00000 0.07017 0.06984 1.05955 D16 -1.88840 0.01350 0.00000 0.06773 0.06713 -1.82127 D17 2.98117 0.01138 0.00000 -0.01609 -0.01591 2.96526 D18 0.10306 0.00712 0.00000 -0.01853 -0.01862 0.08444 D19 -0.63895 -0.01368 0.00000 -0.02052 -0.01975 -0.65869 D20 2.76613 -0.01794 0.00000 -0.02296 -0.02246 2.74367 D21 -0.98206 0.00771 0.00000 -0.02124 -0.01931 -1.00137 D22 3.01606 0.01572 0.00000 0.04272 0.04058 3.05664 D23 0.99586 0.01143 0.00000 -0.01016 -0.00993 0.98592 D24 3.12274 0.00305 0.00000 0.01239 0.01305 3.13579 D25 0.83768 0.01106 0.00000 0.07635 0.07294 0.91062 D26 -1.18253 0.00676 0.00000 0.02347 0.02242 -1.16011 D27 1.14666 0.00573 0.00000 0.00404 0.00571 1.15237 D28 -1.13840 0.01374 0.00000 0.06800 0.06560 -1.07281 D29 3.12458 0.00945 0.00000 0.01512 0.01508 3.13966 D30 2.68834 0.01411 0.00000 0.10312 0.10326 2.79160 D31 -1.57447 0.01345 0.00000 0.11254 0.11321 -1.46126 D32 0.56565 0.01904 0.00000 0.10080 0.10153 0.66718 D33 0.86875 -0.01226 0.00000 0.06685 0.06604 0.93479 D34 2.88912 -0.01292 0.00000 0.07627 0.07599 2.96511 D35 -1.25394 -0.00733 0.00000 0.06453 0.06431 -1.18964 D36 -0.90994 -0.00665 0.00000 0.10109 0.10083 -0.80910 D37 1.11044 -0.00731 0.00000 0.11051 0.11078 1.22122 D38 -3.03263 -0.00171 0.00000 0.09877 0.09910 -2.93352 D39 1.35269 -0.01588 0.00000 -0.01712 -0.01680 1.33589 D40 -2.69208 -0.02486 0.00000 -0.06484 -0.06499 -2.75707 D41 -2.06463 0.04491 0.00000 -0.02467 -0.02479 -2.08942 D42 -0.21525 0.01941 0.00000 -0.21402 -0.21188 -0.42713 D43 2.36223 -0.00795 0.00000 -0.06149 -0.06108 2.30115 D44 1.96380 0.04743 0.00000 0.01377 0.01341 1.97722 D45 -2.47000 0.02192 0.00000 -0.17559 -0.17368 -2.64368 D46 0.10747 -0.00544 0.00000 -0.02306 -0.02288 0.08460 D47 -2.57047 0.02322 0.00000 0.09470 0.09584 -2.47463 D48 -0.10550 0.00084 0.00000 0.04513 0.04487 -0.06063 D49 0.30946 -0.01954 0.00000 0.06869 0.07046 0.37992 D50 1.01874 -0.02144 0.00000 -0.07927 -0.07433 0.94441 D51 -0.97734 -0.00621 0.00000 0.06976 0.07119 -0.90615 D52 2.75863 0.02810 0.00000 -0.07263 -0.07335 2.68528 D53 -2.04556 -0.01208 0.00000 0.01779 0.01871 -2.02685 D54 -0.07037 0.00628 0.00000 -0.00650 -0.00657 -0.07695 D55 2.58754 -0.01713 0.00000 0.10252 0.10386 2.69141 D56 -0.52421 -0.00626 0.00000 0.04781 0.05228 -0.47193 D57 -0.38557 0.00311 0.00000 -0.06723 -0.06511 -0.45068 D58 -2.45824 -0.00388 0.00000 -0.06315 -0.06222 -2.52046 D59 1.75255 -0.00644 0.00000 -0.06353 -0.06375 1.68881 D60 0.06229 -0.00866 0.00000 -0.09918 -0.09945 -0.03716 D61 2.13451 -0.02353 0.00000 -0.12794 -0.12902 2.00550 D62 -2.07724 -0.01231 0.00000 -0.14050 -0.14090 -2.21814 D63 -2.01304 0.00749 0.00000 -0.09232 -0.09129 -2.10433 D64 0.05919 -0.00738 0.00000 -0.12108 -0.12086 -0.06168 D65 2.13062 0.00384 0.00000 -0.13364 -0.13274 1.99787 D66 2.22303 0.00371 0.00000 -0.10843 -0.10816 2.11488 D67 -1.98793 -0.01116 0.00000 -0.13720 -0.13772 -2.12566 D68 0.08350 0.00006 0.00000 -0.14976 -0.14961 -0.06611 D69 0.54106 0.00592 0.00000 -0.09059 -0.09042 0.45063 D70 -1.56553 0.01733 0.00000 -0.05979 -0.05875 -1.62427 D71 2.62423 0.00875 0.00000 -0.05852 -0.05827 2.56596 D72 -2.01183 -0.00017 0.00000 -0.04855 -0.04866 -2.06050 D73 0.06574 0.00266 0.00000 -0.04855 -0.04893 0.01680 D74 2.13571 0.00206 0.00000 -0.04574 -0.04590 2.08981 D75 2.10013 -0.00165 0.00000 0.03781 0.03774 2.13786 D76 0.00361 -0.00493 0.00000 0.03465 0.03480 0.03841 D77 -2.06656 -0.00347 0.00000 0.02585 0.02589 -2.04067 Item Value Threshold Converged? Maximum Force 0.067739 0.000450 NO RMS Force 0.015473 0.000300 NO Maximum Displacement 0.250382 0.001800 NO RMS Displacement 0.055750 0.001200 NO Predicted change in Energy=-1.853413D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944622 -0.640788 1.555925 2 6 0 1.241028 -1.286611 0.283178 3 6 0 1.233362 1.328850 0.299589 4 6 0 0.934592 0.708574 1.572777 5 1 0 0.485509 -1.207141 2.360205 6 1 0 0.493908 1.273284 2.387251 7 6 0 0.101011 -0.702044 -0.684496 8 1 0 0.283151 -1.373506 -1.518865 9 6 0 0.025354 0.781693 -0.712701 10 1 0 0.484002 1.463472 -1.445970 11 1 0 1.081911 2.403338 0.191069 12 1 0 1.050873 -2.358405 0.234664 13 6 0 2.268008 0.766075 -0.657112 14 1 0 2.026055 1.192935 -1.638851 15 1 0 3.275482 1.103582 -0.388043 16 6 0 2.261850 -0.768274 -0.699014 17 1 0 1.955139 -1.149038 -1.688388 18 1 0 3.274390 -1.148615 -0.517926 19 6 0 -1.840683 0.030073 0.363719 20 1 0 -1.961027 0.042085 1.456616 21 8 0 -1.118227 -1.107027 -0.044000 22 8 0 -1.110034 1.190242 -0.027083 23 1 0 -2.821966 0.040532 -0.134112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457678 0.000000 3 C 2.353980 2.615523 0.000000 4 C 1.349505 2.395356 1.447417 0.000000 5 H 1.085544 2.211597 3.352114 2.119359 0.000000 6 H 2.134928 3.396818 2.215448 1.084651 2.480587 7 C 2.394768 1.605537 2.524910 2.789262 3.110171 8 H 3.229357 2.042655 3.392993 3.783872 3.887905 9 C 2.831107 2.597599 1.668351 2.460787 3.689167 10 H 3.694787 3.335565 1.904373 3.144159 4.649638 11 H 3.338919 3.694526 1.090522 2.191585 4.253987 12 H 2.169614 1.089612 3.692338 3.348197 2.482532 13 C 2.937370 2.480394 1.517394 2.598790 4.021826 14 H 3.839093 3.233978 2.098663 3.426435 4.911832 15 H 3.500678 3.209761 2.166527 3.079060 4.547115 16 C 2.614592 1.508461 2.540260 3.017239 3.564662 17 H 3.435845 2.101418 3.257751 3.889401 4.307469 18 H 3.160153 2.189834 3.312395 3.646210 4.008107 19 C 3.103116 3.352176 3.337766 3.102312 3.305726 20 H 2.986465 3.659993 3.632987 2.973603 2.891812 21 O 2.651883 2.388594 3.403163 3.181893 2.891746 22 O 3.174932 3.429074 2.370111 2.640464 3.740634 23 H 4.184209 4.294573 4.277095 4.179890 4.326395 6 7 8 9 10 6 H 0.000000 7 C 3.673134 0.000000 8 H 4.723098 1.086374 0.000000 9 C 3.173469 1.485932 2.315436 0.000000 10 H 3.837948 2.327227 2.845013 1.101301 0.000000 11 H 2.538894 3.372265 4.222137 2.136081 1.980085 12 H 4.258286 2.119109 2.152739 3.436481 4.213385 13 C 3.559892 2.617632 3.043038 2.243397 2.071553 14 H 4.308529 2.864879 3.104631 2.242694 1.577440 15 H 3.932964 3.664074 4.045834 3.282126 3.006840 16 C 4.101050 2.161902 2.225693 2.721121 2.949470 17 H 4.961217 2.155317 1.695484 2.898923 3.008025 18 H 4.694330 3.208972 3.162272 3.784212 3.933259 19 C 3.330250 2.324850 3.166201 2.281602 3.276243 20 H 2.899765 3.064326 3.986693 3.032931 4.052594 21 O 3.765081 1.435545 2.051853 2.306990 3.337682 22 O 2.899746 2.340847 3.277069 1.387836 2.151475 23 H 4.344187 3.065638 3.682227 2.998552 3.830816 11 12 13 14 15 11 H 0.000000 12 H 4.762043 0.000000 13 C 2.192456 3.469734 0.000000 14 H 2.388532 4.131955 1.097526 0.000000 15 H 2.614668 4.161971 1.096045 1.770191 0.000000 16 C 3.499089 2.206068 1.534933 2.187518 2.151278 17 H 4.112694 2.445076 2.197515 2.343570 2.916934 18 H 4.233912 2.640835 2.167537 2.880568 2.255940 19 C 3.768786 3.752676 4.297108 4.507127 5.281355 20 H 4.054207 4.040676 4.782964 5.177181 5.652484 21 O 4.149521 2.519642 3.918036 4.209500 4.930501 22 O 2.514719 4.163042 3.462371 3.526025 4.401198 23 H 4.574806 4.570533 5.167956 5.205341 6.194629 16 17 18 19 20 16 C 0.000000 17 H 1.103591 0.000000 18 H 1.096672 1.763634 0.000000 19 C 4.312486 4.473222 5.322647 0.000000 20 H 4.810002 5.161994 5.720680 1.099569 0.000000 21 O 3.459584 3.485880 4.418305 1.407542 2.069449 22 O 3.956877 4.198505 4.993430 1.425681 2.060053 23 H 5.178655 5.162517 6.223097 1.100392 1.808766 21 22 23 21 O 0.000000 22 O 2.297346 0.000000 23 H 2.056146 2.064945 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320809 -0.606765 1.555856 2 6 0 0.804873 -1.286907 0.360902 3 6 0 0.745337 1.326750 0.282073 4 6 0 0.282905 0.741799 1.522639 5 1 0 -0.235659 -1.157099 2.308106 6 1 0 -0.278220 1.322367 2.246895 7 6 0 -0.199159 -0.761848 -0.776631 8 1 0 0.110834 -1.455894 -1.552783 9 6 0 -0.298268 0.717931 -0.868416 10 1 0 0.245598 1.385924 -1.554608 11 1 0 0.590221 2.393168 0.114952 12 1 0 0.643774 -2.363943 0.324904 13 6 0 1.914349 0.757581 -0.500194 14 1 0 1.804318 1.145994 -1.520778 15 1 0 2.867579 1.127670 -0.105604 16 6 0 1.943251 -0.777027 -0.487374 17 1 0 1.785513 -1.197365 -1.495515 18 1 0 2.927453 -1.126970 -0.153343 19 6 0 -2.282142 -0.042070 -0.036342 20 1 0 -2.554677 0.003057 1.027960 21 8 0 -1.488221 -1.174448 -0.298228 22 8 0 -1.526088 1.121675 -0.362909 23 1 0 -3.183988 -0.071390 -0.666165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0078376 1.2947441 1.1766959 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 692.0026244416 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.88D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.007247 -0.010528 -0.000840 Ang= -1.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.491018037 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0078 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 0.009130003 0.008605225 0.022568804 2 6 -0.027399623 0.012356243 -0.035200513 3 6 -0.019460303 -0.010013575 -0.038303473 4 6 0.010983034 -0.012145114 0.012406264 5 1 0.006021798 -0.002843903 0.001297059 6 1 0.004222394 0.001188943 0.001257901 7 6 -0.040753575 -0.047367333 0.028571528 8 1 -0.018717724 0.014710743 -0.017387998 9 6 0.034175405 0.042048744 0.040383750 10 1 -0.047094594 -0.015816835 -0.024232017 11 1 0.009438995 0.002126867 0.010029704 12 1 0.008372785 -0.002068774 0.005134077 13 6 0.051816964 0.012569276 0.014690536 14 1 0.013561973 -0.001654780 -0.000097548 15 1 0.001770617 0.000540942 -0.003299392 16 6 0.050043016 -0.008724075 0.007978892 17 1 0.013214575 0.002934780 0.004064339 18 1 0.001140994 0.001184785 -0.000168944 19 6 -0.004485805 0.003139319 -0.007341792 20 1 -0.000414742 -0.000319065 -0.001173733 21 8 -0.018071155 0.007118717 -0.008333907 22 8 -0.035691561 -0.007177509 -0.014602100 23 1 -0.001803471 -0.000393622 0.001758564 ------------------------------------------------------------------- Cartesian Forces: Max 0.051816964 RMS 0.019757612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047190427 RMS 0.011059419 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00034 0.00712 0.00836 0.01011 0.01219 Eigenvalues --- 0.01355 0.01653 0.01970 0.02315 0.02494 Eigenvalues --- 0.02732 0.02804 0.03046 0.03855 0.04266 Eigenvalues --- 0.05045 0.05410 0.05583 0.06272 0.06816 Eigenvalues --- 0.07088 0.07902 0.08385 0.08935 0.09526 Eigenvalues --- 0.09791 0.10999 0.11129 0.11625 0.12078 Eigenvalues --- 0.12982 0.14277 0.14814 0.16521 0.17994 Eigenvalues --- 0.18225 0.19498 0.21968 0.22430 0.24591 Eigenvalues --- 0.25058 0.26608 0.27007 0.28609 0.28915 Eigenvalues --- 0.31183 0.31696 0.32158 0.32848 0.33066 Eigenvalues --- 0.34158 0.34769 0.34992 0.35097 0.35862 Eigenvalues --- 0.35946 0.36860 0.42458 0.45055 0.47185 Eigenvalues --- 0.51032 0.60247 1.21378 Eigenvectors required to have negative eigenvalues: D68 D43 D67 D41 D66 1 0.21333 0.20891 0.19490 0.19407 0.19217 D62 D56 D65 D61 D51 1 0.19042 -0.18867 0.18566 0.17198 0.16964 RFO step: Lambda0=1.037277820D-02 Lambda=-6.04643432D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.07242329 RMS(Int)= 0.00569270 Iteration 2 RMS(Cart)= 0.00548644 RMS(Int)= 0.00167756 Iteration 3 RMS(Cart)= 0.00004312 RMS(Int)= 0.00167719 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00167719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75461 0.01418 0.00000 0.03603 0.03639 2.79100 R2 2.55019 -0.00680 0.00000 -0.01967 -0.01822 2.53197 R3 2.05138 -0.00010 0.00000 0.00030 0.00030 2.05168 R4 2.05907 0.00035 0.00000 0.00327 0.00327 2.06234 R5 2.85058 -0.00160 0.00000 0.00764 0.00682 2.85740 R6 2.73522 0.01378 0.00000 0.03335 0.03420 2.76942 R7 3.15273 0.04428 0.00000 0.00612 0.00725 3.15997 R8 2.06079 -0.00021 0.00000 0.00220 0.00220 2.06299 R9 2.86746 0.01495 0.00000 0.00013 -0.00053 2.86693 R10 2.04969 -0.00015 0.00000 0.00063 0.00063 2.05033 R11 2.05295 0.00650 0.00000 0.04225 0.04262 2.09557 R12 2.80800 0.02025 0.00000 0.04508 0.04508 2.85309 R13 2.71279 0.01102 0.00000 -0.03404 -0.03429 2.67850 R14 3.20400 0.04719 0.00000 0.09226 0.09162 3.29562 R15 2.08116 -0.00102 0.00000 0.00128 0.00182 2.08298 R16 2.62263 0.02233 0.00000 -0.00462 -0.00447 2.61816 R17 2.98093 0.02884 0.00000 0.07840 0.07863 3.05956 R18 2.07402 0.00185 0.00000 0.00757 0.00700 2.08103 R19 2.07122 0.00098 0.00000 -0.00417 -0.00417 2.06706 R20 2.90060 0.00015 0.00000 -0.00527 -0.00678 2.89382 R21 2.08549 0.00591 0.00000 0.00497 0.00424 2.08973 R22 2.07241 0.00062 0.00000 -0.01167 -0.01167 2.06074 R23 2.07788 -0.00113 0.00000 0.00055 0.00055 2.07844 R24 2.65987 -0.00048 0.00000 0.00165 0.00163 2.66150 R25 2.69415 -0.00204 0.00000 -0.01148 -0.01127 2.68288 R26 2.07944 0.00081 0.00000 0.00096 0.00096 2.08040 A1 2.04364 -0.00427 0.00000 -0.02554 -0.02797 2.01567 A2 2.09642 0.00099 0.00000 0.00899 0.00965 2.10607 A3 2.10513 0.00295 0.00000 0.02261 0.02420 2.12933 A4 2.02550 0.00065 0.00000 -0.00036 -0.00492 2.02057 A5 2.15782 -0.00075 0.00000 -0.04279 -0.04993 2.10788 A6 2.01209 -0.00457 0.00000 -0.02528 -0.02803 1.98406 A7 1.81699 0.01111 0.00000 -0.01514 -0.01321 1.80379 A8 2.07271 0.00361 0.00000 -0.00715 -0.00653 2.06619 A9 2.13697 -0.00821 0.00000 -0.00907 -0.01037 2.12659 A10 1.73372 -0.00673 0.00000 0.01693 0.01659 1.75031 A11 1.56032 0.01236 0.00000 0.04949 0.04800 1.60832 A12 1.97946 -0.00366 0.00000 -0.00601 -0.00678 1.97268 A13 1.99981 0.00098 0.00000 -0.00330 -0.00506 1.99475 A14 2.13291 0.00095 0.00000 0.00430 0.00514 2.13805 A15 2.11914 -0.00125 0.00000 -0.00110 0.00010 2.11924 A16 2.22827 -0.01987 0.00000 -0.10385 -0.10170 2.12657 A17 1.88673 0.01021 0.00000 0.07723 0.07908 1.96581 A18 1.82030 -0.00010 0.00000 0.01928 0.01799 1.83828 A19 1.73179 0.00565 0.00000 0.12118 0.11827 1.85006 A20 1.85365 0.00303 0.00000 -0.00178 -0.00057 1.85308 A21 1.47004 -0.00863 0.00000 0.00014 -0.00100 1.46904 A22 1.76814 0.03450 0.00000 0.05297 0.05399 1.82213 A23 2.22633 0.00062 0.00000 -0.01115 -0.01110 2.21523 A24 1.90310 -0.01244 0.00000 -0.03712 -0.03843 1.86467 A25 2.07990 0.00180 0.00000 0.03130 0.03102 2.11092 A26 1.96314 0.01032 0.00000 -0.06339 -0.06449 1.89865 A27 1.84358 -0.00824 0.00000 -0.01620 -0.01800 1.82558 A28 1.93668 0.00731 0.00000 0.02278 0.02451 1.96118 A29 1.96624 -0.00301 0.00000 -0.00020 -0.00368 1.96256 A30 1.87808 0.00109 0.00000 -0.00865 -0.00875 1.86932 A31 1.94279 0.00170 0.00000 -0.02005 -0.01715 1.92565 A32 1.89463 0.00127 0.00000 0.02086 0.02080 1.91543 A33 1.74450 0.01074 0.00000 0.05034 0.04622 1.79073 A34 1.90544 -0.00007 0.00000 -0.01812 -0.02461 1.88083 A35 1.85157 -0.00404 0.00000 -0.01939 -0.01973 1.83184 A36 1.98027 -0.00062 0.00000 0.00682 0.00942 1.98969 A37 1.95032 -0.00733 0.00000 -0.04166 -0.04121 1.90911 A38 1.91609 0.00424 0.00000 0.03001 0.03145 1.94754 A39 1.85978 0.00736 0.00000 0.04019 0.04059 1.90037 A40 1.80299 0.02460 0.00000 -0.03039 -0.03634 1.76665 A41 1.93148 0.00184 0.00000 0.00605 0.00565 1.93713 A42 1.89616 0.00114 0.00000 -0.00441 -0.00451 1.89165 A43 1.93047 -0.00145 0.00000 -0.00719 -0.00720 1.92327 A44 1.89121 -0.00007 0.00000 0.00715 0.00660 1.89781 A45 1.91171 -0.00168 0.00000 -0.01095 -0.01031 1.90139 A46 1.90209 0.00025 0.00000 0.00986 0.01023 1.91233 A47 1.91481 0.00493 0.00000 -0.01212 -0.01370 1.90111 A48 1.89139 0.00817 0.00000 0.01441 0.01396 1.90535 D1 -2.93485 0.00164 0.00000 -0.04430 -0.04525 -2.98009 D2 0.66636 0.01433 0.00000 0.13013 0.12770 0.79407 D3 -0.08399 0.00091 0.00000 -0.01805 -0.01879 -0.10278 D4 -2.76597 0.01359 0.00000 0.15639 0.15416 -2.61181 D5 -0.00594 -0.00057 0.00000 0.01351 0.01172 0.00577 D6 2.87259 0.00205 0.00000 0.01286 0.01235 2.88494 D7 -2.85526 0.00052 0.00000 -0.01044 -0.01241 -2.86767 D8 0.02327 0.00314 0.00000 -0.01108 -0.01177 0.01150 D9 -0.60279 -0.00976 0.00000 -0.22269 -0.22031 -0.82310 D10 -2.70703 0.00131 0.00000 -0.15225 -0.14951 -2.85654 D11 1.54029 -0.00476 0.00000 -0.19261 -0.19154 1.34876 D12 2.99524 0.00161 0.00000 -0.05542 -0.05636 2.93889 D13 0.89100 0.01268 0.00000 0.01502 0.01445 0.90545 D14 -1.14486 0.00661 0.00000 -0.02534 -0.02758 -1.17244 D15 1.05955 0.00844 0.00000 -0.00424 -0.00413 1.05542 D16 -1.82127 0.00548 0.00000 -0.00451 -0.00561 -1.82688 D17 2.96526 0.00924 0.00000 0.00318 0.00448 2.96974 D18 0.08444 0.00629 0.00000 0.00291 0.00300 0.08744 D19 -0.65869 -0.01152 0.00000 -0.05192 -0.05067 -0.70936 D20 2.74367 -0.01448 0.00000 -0.05218 -0.05215 2.69152 D21 -1.00137 0.00940 0.00000 -0.04377 -0.04186 -1.04323 D22 3.05664 0.01096 0.00000 -0.03198 -0.02991 3.02674 D23 0.98592 0.01082 0.00000 -0.06361 -0.06222 0.92370 D24 3.13579 0.00421 0.00000 -0.03740 -0.03661 3.09918 D25 0.91062 0.00577 0.00000 -0.02561 -0.02466 0.88596 D26 -1.16011 0.00563 0.00000 -0.05724 -0.05697 -1.21708 D27 1.15237 0.00618 0.00000 -0.04098 -0.04056 1.11181 D28 -1.07281 0.00774 0.00000 -0.02919 -0.02861 -1.10142 D29 3.13966 0.00759 0.00000 -0.06082 -0.06092 3.07873 D30 2.79160 0.00992 0.00000 -0.08723 -0.08670 2.70490 D31 -1.46126 0.01022 0.00000 -0.09520 -0.09528 -1.55653 D32 0.66718 0.01506 0.00000 -0.05164 -0.05214 0.61504 D33 0.93479 -0.01009 0.00000 -0.10013 -0.10046 0.83433 D34 2.96511 -0.00979 0.00000 -0.10810 -0.10903 2.85608 D35 -1.18964 -0.00495 0.00000 -0.06455 -0.06589 -1.25553 D36 -0.80910 -0.00792 0.00000 -0.13989 -0.13904 -0.94814 D37 1.22122 -0.00762 0.00000 -0.14786 -0.14762 1.07361 D38 -2.93352 -0.00278 0.00000 -0.10431 -0.10448 -3.03800 D39 1.33589 -0.00860 0.00000 0.04923 0.05318 1.38907 D40 -2.75707 -0.01561 0.00000 0.07211 0.07231 -2.68476 D41 -2.08942 0.02789 0.00000 0.18630 0.18696 -1.90246 D42 -0.42713 0.01921 0.00000 0.18102 0.18121 -0.24592 D43 2.30115 -0.00754 0.00000 0.14244 0.14232 2.44347 D44 1.97722 0.03006 0.00000 0.13767 0.13833 2.11555 D45 -2.64368 0.02137 0.00000 0.13239 0.13259 -2.51109 D46 0.08460 -0.00537 0.00000 0.09381 0.09370 0.17829 D47 -2.47463 0.01932 0.00000 -0.02861 -0.03180 -2.50643 D48 -0.06063 0.00123 0.00000 -0.08986 -0.08981 -0.15044 D49 0.37992 -0.01423 0.00000 -0.16941 -0.17285 0.20707 D50 0.94441 -0.01246 0.00000 0.02917 0.02776 0.97217 D51 -0.90615 -0.00972 0.00000 0.03260 0.03048 -0.87566 D52 2.68528 0.02229 0.00000 0.08970 0.09003 2.77531 D53 -2.02685 -0.00817 0.00000 -0.07172 -0.07077 -2.09762 D54 -0.07695 0.00639 0.00000 -0.06290 -0.06206 -0.13900 D55 2.69141 -0.01770 0.00000 -0.10755 -0.10831 2.58310 D56 -0.47193 -0.00128 0.00000 -0.11886 -0.12216 -0.59409 D57 -0.45068 0.00187 0.00000 0.11920 0.12070 -0.32998 D58 -2.52046 -0.00291 0.00000 0.10539 0.10578 -2.41468 D59 1.68881 -0.00611 0.00000 0.09690 0.09567 1.78448 D60 -0.03716 -0.00549 0.00000 0.16344 0.16227 0.12511 D61 2.00550 -0.01486 0.00000 0.10353 0.10194 2.10743 D62 -2.21814 -0.00753 0.00000 0.14694 0.14624 -2.07190 D63 -2.10433 0.00585 0.00000 0.19798 0.19871 -1.90562 D64 -0.06168 -0.00352 0.00000 0.13807 0.13838 0.07670 D65 1.99787 0.00381 0.00000 0.18147 0.18268 2.18056 D66 2.11488 0.00272 0.00000 0.20742 0.20684 2.32172 D67 -2.12566 -0.00665 0.00000 0.14751 0.14651 -1.97915 D68 -0.06611 0.00068 0.00000 0.19091 0.19082 0.12471 D69 0.45063 0.00522 0.00000 0.04483 0.04053 0.49116 D70 -1.62427 0.01182 0.00000 0.10154 0.10153 -1.52275 D71 2.56596 0.00620 0.00000 0.06343 0.06209 2.62805 D72 -2.06050 -0.00017 0.00000 0.05217 0.05228 -2.00822 D73 0.01680 0.00226 0.00000 0.05474 0.05422 0.07103 D74 2.08981 0.00156 0.00000 0.06455 0.06448 2.15429 D75 2.13786 -0.00219 0.00000 0.01711 0.01749 2.15535 D76 0.03841 -0.00502 0.00000 0.00821 0.00945 0.04785 D77 -2.04067 -0.00311 0.00000 0.01161 0.01211 -2.02856 Item Value Threshold Converged? Maximum Force 0.047190 0.000450 NO RMS Force 0.011059 0.000300 NO Maximum Displacement 0.352216 0.001800 NO RMS Displacement 0.072952 0.001200 NO Predicted change in Energy=-2.960952D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946361 -0.624614 1.560431 2 6 0 1.183087 -1.249227 0.243178 3 6 0 1.266110 1.327533 0.277716 4 6 0 0.993175 0.714278 1.580467 5 1 0 0.514684 -1.197495 2.375425 6 1 0 0.613930 1.298498 2.412366 7 6 0 0.046616 -0.694553 -0.674189 8 1 0 0.344064 -1.263536 -1.578345 9 6 0 -0.014719 0.813971 -0.666706 10 1 0 0.411768 1.497780 -1.418703 11 1 0 1.158301 2.409539 0.180674 12 1 0 0.992542 -2.322273 0.185755 13 6 0 2.283746 0.743915 -0.684283 14 1 0 1.957081 1.089855 -1.677424 15 1 0 3.288901 1.142581 -0.519309 16 6 0 2.320286 -0.786334 -0.639357 17 1 0 2.085251 -1.188677 -1.642229 18 1 0 3.299173 -1.155399 -0.331541 19 6 0 -1.891730 -0.002795 0.351410 20 1 0 -2.019207 -0.069599 1.441815 21 8 0 -1.196551 -1.122671 -0.144783 22 8 0 -1.141021 1.166234 0.059160 23 1 0 -2.873539 0.056273 -0.143098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476935 0.000000 3 C 2.357643 2.578329 0.000000 4 C 1.339861 2.383225 1.465516 0.000000 5 H 1.085703 2.235154 3.367609 2.125039 0.000000 6 H 2.129475 3.394145 2.232244 1.084986 2.498239 7 C 2.409971 1.562304 2.546001 2.822101 3.126049 8 H 3.259279 2.005520 3.317946 3.783013 3.958001 9 C 2.820167 2.553314 1.672184 2.464868 3.685217 10 H 3.696699 3.301943 1.907018 3.153875 4.655159 11 H 3.339871 3.659385 1.091686 2.204676 4.271051 12 H 2.184929 1.091344 3.661200 3.341537 2.507614 13 C 2.949613 2.458506 1.517114 2.606827 4.032427 14 H 3.800614 3.123953 2.087223 3.418190 4.872172 15 H 3.596636 3.276673 2.182004 3.140519 4.642383 16 C 2.598633 1.512072 2.533919 2.990097 3.538102 17 H 3.445616 2.091011 3.269326 3.898671 4.313734 18 H 3.065456 2.194750 3.266419 3.531161 3.883661 19 C 3.146927 3.319609 3.427412 3.216745 3.363744 20 H 3.019388 3.617035 3.755051 3.115788 2.926497 21 O 2.783503 2.414375 3.499529 3.338528 3.047191 22 O 3.133387 3.357051 2.422408 2.659592 3.700494 23 H 4.237600 4.278990 4.350848 4.284288 4.403970 6 7 8 9 10 6 H 0.000000 7 C 3.717649 0.000000 8 H 4.750012 1.108926 0.000000 9 C 3.179724 1.509789 2.296921 0.000000 10 H 3.841571 2.343920 2.766755 1.102264 0.000000 11 H 2.551705 3.406174 4.153145 2.154035 1.986611 12 H 4.267450 2.069723 2.157196 3.402542 4.183824 13 C 3.561612 2.659708 2.931139 2.299600 2.147553 14 H 4.309752 2.800084 2.854836 2.232859 1.619052 15 H 3.971712 3.729808 3.947533 3.323194 3.035287 16 C 4.070773 2.275789 2.239391 2.830897 3.076849 17 H 4.979012 2.310258 1.743965 3.061391 3.172941 18 H 4.556442 3.302865 3.209187 3.869449 4.069199 19 C 3.495602 2.299470 3.211261 2.286227 3.269729 20 H 3.122029 3.022526 4.016454 3.040481 4.068031 21 O 3.959660 1.417399 2.109132 2.328027 3.328111 22 O 2.938524 2.326114 3.284917 1.385469 2.169137 23 H 4.498439 3.061552 3.762286 3.003518 3.807670 11 12 13 14 15 11 H 0.000000 12 H 4.734718 0.000000 13 C 2.188397 3.438850 0.000000 14 H 2.414983 4.005545 1.101233 0.000000 15 H 2.575775 4.216111 1.093840 1.765717 0.000000 16 C 3.498038 2.191535 1.531345 2.174761 2.161791 17 H 4.138764 2.412587 2.166096 2.282405 2.853855 18 H 4.189807 2.636236 2.182410 2.941730 2.305661 19 C 3.892454 3.704921 4.366330 4.485910 5.376706 20 H 4.222933 3.965206 4.868008 5.185060 5.787175 21 O 4.257671 2.518021 3.985935 4.146041 5.038940 22 O 2.616764 4.091185 3.529885 3.552434 4.467594 23 H 4.679575 4.551066 5.230996 5.172749 6.268753 16 17 18 19 20 16 C 0.000000 17 H 1.105836 0.000000 18 H 1.090495 1.786790 0.000000 19 C 4.397344 4.604051 5.361006 0.000000 20 H 4.865819 5.254544 5.710422 1.099862 0.000000 21 O 3.567334 3.607897 4.499721 1.408404 2.074371 22 O 4.034984 4.341561 5.025728 1.419719 2.051884 23 H 5.285081 5.327934 6.293332 1.100898 1.804903 21 22 23 21 O 0.000000 22 O 2.298643 0.000000 23 H 2.049926 2.067496 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354105 -0.452932 1.601112 2 6 0 0.741238 -1.235618 0.409949 3 6 0 0.828888 1.325780 0.128277 4 6 0 0.403054 0.878282 1.457241 5 1 0 -0.172105 -0.923537 2.425966 6 1 0 -0.068916 1.558225 2.158752 7 6 0 -0.277971 -0.813604 -0.696355 8 1 0 0.121283 -1.488445 -1.480512 9 6 0 -0.334349 0.683086 -0.886625 10 1 0 0.179729 1.271598 -1.664034 11 1 0 0.737069 2.385695 -0.116524 12 1 0 0.554882 -2.309437 0.466655 13 6 0 1.950091 0.637250 -0.627015 14 1 0 1.743234 0.851782 -1.687156 15 1 0 2.930429 1.064793 -0.397602 16 6 0 1.975628 -0.874676 -0.385264 17 1 0 1.858225 -1.402625 -1.349816 18 1 0 2.910396 -1.191036 0.078744 19 6 0 -2.320601 -0.020161 0.000549 20 1 0 -2.575150 0.049334 1.068290 21 8 0 -1.576115 -1.185673 -0.265765 22 8 0 -1.536641 1.111180 -0.347411 23 1 0 -3.237518 -0.034838 -0.608569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0238105 1.2557862 1.1439344 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 688.1516043257 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.20D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999014 0.041005 -0.011207 0.012843 Ang= 5.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.521234649 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0081 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 0.007533491 -0.002412287 0.013051462 2 6 -0.020584795 -0.001642693 -0.011414158 3 6 -0.027521137 -0.009235844 -0.024349252 4 6 0.009870934 -0.000916619 0.007393618 5 1 0.005384485 -0.002054835 0.001292405 6 1 0.004598811 0.001370294 0.001112351 7 6 -0.009192677 -0.025835030 -0.003331802 8 1 -0.027617055 0.015758956 -0.007213298 9 6 0.042220791 0.027986681 0.039083318 10 1 -0.046871196 -0.013575261 -0.023278202 11 1 0.008747716 0.001376692 0.009956183 12 1 0.008786372 -0.003183522 0.008135768 13 6 0.039393647 0.012705496 0.005341489 14 1 0.013251979 -0.001345483 0.000006844 15 1 0.001575788 0.001032432 -0.000989323 16 6 0.019908585 -0.004941528 0.002854054 17 1 0.013605983 -0.000172030 0.005287528 18 1 0.001776592 -0.000696781 0.000796837 19 6 -0.007058537 0.003520607 -0.004040318 20 1 0.000173010 -0.000650074 -0.001221349 21 8 -0.009354248 0.003052798 -0.007332892 22 8 -0.027750830 0.000114423 -0.012530090 23 1 -0.000877707 -0.000256393 0.001388829 ------------------------------------------------------------------- Cartesian Forces: Max 0.046871196 RMS 0.014911329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031384636 RMS 0.008142828 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 --- -0.00679 0.00776 0.00831 0.01044 0.01274 Eigenvalues --- 0.01447 0.01594 0.02212 0.02377 0.02497 Eigenvalues --- 0.02773 0.02958 0.03030 0.03850 0.04264 Eigenvalues --- 0.05032 0.05392 0.05568 0.06267 0.06835 Eigenvalues --- 0.07087 0.07903 0.08400 0.08930 0.09421 Eigenvalues --- 0.09776 0.10958 0.11121 0.11591 0.12066 Eigenvalues --- 0.12891 0.14219 0.14765 0.16294 0.17940 Eigenvalues --- 0.18116 0.19593 0.21934 0.22386 0.24513 Eigenvalues --- 0.25010 0.26540 0.26972 0.28608 0.28805 Eigenvalues --- 0.31142 0.31696 0.32146 0.32876 0.33062 Eigenvalues --- 0.34169 0.34771 0.34994 0.35098 0.35860 Eigenvalues --- 0.35934 0.36849 0.42393 0.44947 0.46942 Eigenvalues --- 0.50814 0.60023 1.19774 Eigenvectors required to have negative eigenvalues: D67 D64 D61 D68 D65 1 -0.22948 -0.22598 -0.20496 -0.20415 -0.20065 R14 D69 D62 D39 D13 1 -0.19023 -0.18381 -0.17963 -0.16514 0.16399 RFO step: Lambda0=6.396479599D-03 Lambda=-4.69682686D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.05208841 RMS(Int)= 0.00299510 Iteration 2 RMS(Cart)= 0.00393418 RMS(Int)= 0.00120129 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00120127 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79100 0.00512 0.00000 0.02564 0.02602 2.81702 R2 2.53197 0.00382 0.00000 -0.00732 -0.00752 2.52445 R3 2.05168 -0.00009 0.00000 -0.00041 -0.00041 2.05128 R4 2.06234 0.00117 0.00000 0.00338 0.00338 2.06573 R5 2.85740 0.00811 0.00000 0.02089 0.02140 2.87881 R6 2.76942 0.01171 0.00000 0.02481 0.02426 2.79369 R7 3.15997 0.03124 0.00000 -0.08633 -0.08697 3.07301 R8 2.06299 -0.00038 0.00000 -0.00096 -0.00096 2.06203 R9 2.86693 0.01128 0.00000 0.05126 0.04990 2.91683 R10 2.05033 -0.00002 0.00000 0.00165 0.00165 2.05198 R11 2.09557 -0.00487 0.00000 -0.00740 -0.00692 2.08865 R12 2.85309 0.01061 0.00000 0.02833 0.02747 2.88056 R13 2.67850 0.00761 0.00000 -0.01513 -0.01537 2.66312 R14 3.29562 0.03138 0.00000 0.06134 0.06167 3.35728 R15 2.08298 -0.00474 0.00000 -0.01272 -0.01323 2.06974 R16 2.61816 0.01807 0.00000 0.03762 0.03769 2.65585 R17 3.05956 0.02061 0.00000 0.16109 0.16198 3.22155 R18 2.08103 0.00288 0.00000 0.01029 0.01123 2.09226 R19 2.06706 0.00167 0.00000 -0.00464 -0.00464 2.06242 R20 2.89382 0.00645 0.00000 0.01742 0.01813 2.91195 R21 2.08973 0.00434 0.00000 0.01427 0.01377 2.10350 R22 2.06074 0.00205 0.00000 -0.00899 -0.00899 2.05175 R23 2.07844 -0.00119 0.00000 0.00082 0.00082 2.07925 R24 2.66150 0.00192 0.00000 0.00637 0.00654 2.66804 R25 2.68288 -0.00052 0.00000 -0.01075 -0.01039 2.67249 R26 2.08040 0.00014 0.00000 0.00052 0.00052 2.08091 A1 2.01567 -0.00412 0.00000 -0.01552 -0.01680 1.99887 A2 2.10607 0.00087 0.00000 0.00285 0.00344 2.10951 A3 2.12933 0.00299 0.00000 0.01496 0.01558 2.14492 A4 2.02057 0.00192 0.00000 -0.00963 -0.01390 2.00667 A5 2.10788 -0.00719 0.00000 -0.03802 -0.04111 2.06677 A6 1.98406 -0.00054 0.00000 -0.03290 -0.03632 1.94774 A7 1.80379 0.01709 0.00000 0.04397 0.04645 1.85023 A8 2.06619 0.00063 0.00000 0.00333 -0.00013 2.06605 A9 2.12659 -0.00935 0.00000 -0.06484 -0.06745 2.05915 A10 1.75031 -0.00567 0.00000 0.03564 0.03520 1.78551 A11 1.60832 0.00438 0.00000 0.03269 0.03252 1.64084 A12 1.97268 0.00002 0.00000 0.00350 0.00163 1.97431 A13 1.99475 0.00642 0.00000 0.00724 0.00509 1.99985 A14 2.13805 -0.00185 0.00000 -0.00009 0.00096 2.13901 A15 2.11924 -0.00332 0.00000 -0.00550 -0.00445 2.11479 A16 2.12657 -0.00436 0.00000 -0.07396 -0.07410 2.05247 A17 1.96581 0.00122 0.00000 0.03041 0.03053 1.99634 A18 1.83828 -0.00218 0.00000 0.02046 0.02057 1.85885 A19 1.85006 -0.00253 0.00000 -0.04853 -0.04740 1.80266 A20 1.85308 0.00418 0.00000 0.04320 0.04349 1.89657 A21 1.46904 0.00010 0.00000 0.06690 0.06655 1.53559 A22 1.82213 0.02076 0.00000 0.01311 0.01418 1.83631 A23 2.21523 -0.00400 0.00000 -0.00835 -0.01422 2.20102 A24 1.86467 -0.00475 0.00000 -0.02286 -0.02493 1.83975 A25 2.11092 -0.00200 0.00000 -0.02701 -0.02837 2.08254 A26 1.89865 0.00221 0.00000 0.00523 0.00134 1.89999 A27 1.82558 -0.00399 0.00000 0.01068 0.00956 1.83514 A28 1.96118 0.00546 0.00000 -0.00722 -0.00612 1.95506 A29 1.96256 -0.00540 0.00000 -0.00907 -0.01156 1.95099 A30 1.86932 -0.00068 0.00000 0.02047 0.02034 1.88966 A31 1.92565 0.00342 0.00000 -0.03775 -0.03566 1.88999 A32 1.91543 0.00124 0.00000 0.02211 0.02256 1.93798 A33 1.79073 0.00851 0.00000 -0.03103 -0.03230 1.75842 A34 1.88083 0.00712 0.00000 -0.00527 -0.00708 1.87375 A35 1.83184 0.00295 0.00000 -0.03670 -0.03760 1.79424 A36 1.98969 -0.00806 0.00000 0.02119 0.02120 2.01090 A37 1.90911 -0.01020 0.00000 -0.03815 -0.03813 1.87098 A38 1.94754 0.00202 0.00000 0.03073 0.03083 1.97837 A39 1.90037 0.00575 0.00000 0.02124 0.02174 1.92211 A40 1.76665 0.01825 0.00000 0.05835 0.05842 1.82507 A41 1.93713 0.00135 0.00000 -0.00407 -0.00366 1.93347 A42 1.89165 0.00112 0.00000 0.00574 0.00589 1.89754 A43 1.92327 -0.00080 0.00000 -0.00397 -0.00400 1.91926 A44 1.89781 -0.00155 0.00000 0.00558 0.00504 1.90285 A45 1.90139 -0.00095 0.00000 -0.00509 -0.00527 1.89612 A46 1.91233 0.00084 0.00000 0.00207 0.00219 1.91452 A47 1.90111 0.00584 0.00000 0.00178 0.00031 1.90142 A48 1.90535 0.00369 0.00000 0.01267 0.01181 1.91716 D1 -2.98009 -0.00044 0.00000 -0.04641 -0.04620 -3.02629 D2 0.79407 0.00916 0.00000 0.09744 0.09727 0.89134 D3 -0.10278 -0.00104 0.00000 -0.03499 -0.03489 -0.13768 D4 -2.61181 0.00855 0.00000 0.10886 0.10858 -2.50323 D5 0.00577 -0.00445 0.00000 -0.01872 -0.01884 -0.01306 D6 2.88494 0.00027 0.00000 -0.01265 -0.01275 2.87219 D7 -2.86767 -0.00346 0.00000 -0.02821 -0.02824 -2.89592 D8 0.01150 0.00125 0.00000 -0.02214 -0.02215 -0.01066 D9 -0.82310 -0.00404 0.00000 -0.04295 -0.04153 -0.86463 D10 -2.85654 0.00294 0.00000 0.02120 0.02187 -2.83467 D11 1.34876 -0.00160 0.00000 0.00758 0.00873 1.35748 D12 2.93889 0.00448 0.00000 0.09027 0.08982 3.02871 D13 0.90545 0.01146 0.00000 0.15442 0.15321 1.05866 D14 -1.17244 0.00692 0.00000 0.14080 0.14007 -1.03237 D15 1.05542 0.00536 0.00000 -0.04366 -0.04530 1.01012 D16 -1.82688 0.00048 0.00000 -0.05053 -0.05217 -1.87905 D17 2.96974 0.00998 0.00000 0.03029 0.03027 3.00001 D18 0.08744 0.00510 0.00000 0.02343 0.02340 0.11084 D19 -0.70936 -0.00825 0.00000 -0.09023 -0.08842 -0.79778 D20 2.69152 -0.01312 0.00000 -0.09710 -0.09529 2.59623 D21 -1.04323 0.00521 0.00000 0.09104 0.09188 -0.95135 D22 3.02674 0.00898 0.00000 0.07678 0.07758 3.10431 D23 0.92370 0.01034 0.00000 0.08834 0.08827 1.01197 D24 3.09918 0.00050 0.00000 0.05705 0.05701 -3.12699 D25 0.88596 0.00427 0.00000 0.04279 0.04271 0.92867 D26 -1.21708 0.00563 0.00000 0.05435 0.05340 -1.16367 D27 1.11181 0.00022 0.00000 0.04211 0.04217 1.15397 D28 -1.10142 0.00400 0.00000 0.02785 0.02787 -1.07355 D29 3.07873 0.00536 0.00000 0.03941 0.03856 3.11729 D30 2.70490 0.01152 0.00000 0.08935 0.08857 2.79347 D31 -1.55653 0.01106 0.00000 0.11634 0.11535 -1.44119 D32 0.61504 0.01278 0.00000 0.13311 0.13159 0.74664 D33 0.83433 -0.00972 0.00000 0.02996 0.03039 0.86471 D34 2.85608 -0.01018 0.00000 0.05696 0.05716 2.91324 D35 -1.25553 -0.00846 0.00000 0.07373 0.07341 -1.18212 D36 -0.94814 -0.00546 0.00000 -0.02397 -0.02323 -0.97138 D37 1.07361 -0.00592 0.00000 0.00303 0.00355 1.07715 D38 -3.03800 -0.00420 0.00000 0.01980 0.01979 -3.01821 D39 1.38907 -0.00038 0.00000 -0.03546 -0.03717 1.35190 D40 -2.68476 -0.00668 0.00000 -0.04368 -0.04607 -2.73083 D41 -1.90246 0.01267 0.00000 -0.06698 -0.06669 -1.96914 D42 -0.24592 0.01463 0.00000 0.05070 0.04937 -0.19655 D43 2.44347 -0.01056 0.00000 -0.09083 -0.09047 2.35300 D44 2.11555 0.01695 0.00000 -0.06814 -0.06773 2.04782 D45 -2.51109 0.01892 0.00000 0.04954 0.04832 -2.46277 D46 0.17829 -0.00628 0.00000 -0.09199 -0.09151 0.08678 D47 -2.50643 0.00934 0.00000 0.11715 0.11827 -2.38815 D48 -0.15044 0.00255 0.00000 0.05949 0.06027 -0.09017 D49 0.20707 -0.00769 0.00000 0.03600 0.03565 0.24272 D50 0.97217 -0.00774 0.00000 -0.07379 -0.07420 0.89797 D51 -0.87566 -0.01263 0.00000 -0.17745 -0.17692 -1.05259 D52 2.77531 0.01647 0.00000 -0.01990 -0.02132 2.75398 D53 -2.09762 -0.00573 0.00000 0.04355 0.04324 -2.05438 D54 -0.13900 0.00601 0.00000 0.08839 0.08775 -0.05125 D55 2.58310 -0.01792 0.00000 -0.03712 -0.03621 2.54689 D56 -0.59409 -0.00199 0.00000 0.12668 0.12491 -0.46918 D57 -0.32998 0.00200 0.00000 -0.04288 -0.04195 -0.37192 D58 -2.41468 -0.00196 0.00000 -0.04962 -0.04972 -2.46440 D59 1.78448 -0.00497 0.00000 -0.06731 -0.06850 1.71598 D60 0.12511 -0.00815 0.00000 -0.06455 -0.06484 0.06027 D61 2.10743 -0.00610 0.00000 -0.12957 -0.12968 1.97775 D62 -2.07190 -0.00440 0.00000 -0.10868 -0.10882 -2.18072 D63 -1.90562 -0.00205 0.00000 -0.04793 -0.04764 -1.95326 D64 0.07670 0.00000 0.00000 -0.11294 -0.11248 -0.03578 D65 2.18056 0.00170 0.00000 -0.09206 -0.09162 2.08894 D66 2.32172 -0.00404 0.00000 -0.06374 -0.06423 2.25749 D67 -1.97915 -0.00198 0.00000 -0.12875 -0.12907 -2.10822 D68 0.12471 -0.00028 0.00000 -0.10787 -0.10821 0.01650 D69 0.49116 0.01391 0.00000 -0.09303 -0.09206 0.39910 D70 -1.52275 0.00888 0.00000 -0.05034 -0.05024 -1.57298 D71 2.62805 0.00914 0.00000 -0.07771 -0.07747 2.55058 D72 -2.00822 -0.00042 0.00000 -0.01824 -0.01829 -2.02651 D73 0.07103 0.00079 0.00000 -0.01013 -0.01008 0.06094 D74 2.15429 0.00035 0.00000 -0.00733 -0.00758 2.14671 D75 2.15535 -0.00279 0.00000 -0.04806 -0.04845 2.10690 D76 0.04785 -0.00417 0.00000 -0.04982 -0.05054 -0.00268 D77 -2.02856 -0.00259 0.00000 -0.04819 -0.04843 -2.07700 Item Value Threshold Converged? Maximum Force 0.031385 0.000450 NO RMS Force 0.008143 0.000300 NO Maximum Displacement 0.241081 0.001800 NO RMS Displacement 0.052736 0.001200 NO Predicted change in Energy=-2.419266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990266 -0.632251 1.569235 2 6 0 1.160469 -1.237586 0.217644 3 6 0 1.211471 1.331310 0.262045 4 6 0 1.008549 0.703411 1.584957 5 1 0 0.634962 -1.226846 2.405000 6 1 0 0.658875 1.282631 2.434265 7 6 0 0.008092 -0.734453 -0.653989 8 1 0 0.270025 -1.262663 -1.588868 9 6 0 0.002999 0.789613 -0.681655 10 1 0 0.397982 1.421940 -1.483993 11 1 0 1.103241 2.413989 0.179791 12 1 0 1.034077 -2.322691 0.178680 13 6 0 2.321673 0.762413 -0.646942 14 1 0 2.062580 1.103331 -1.667962 15 1 0 3.304477 1.162527 -0.391734 16 6 0 2.332864 -0.778467 -0.639935 17 1 0 2.039009 -1.114394 -1.659663 18 1 0 3.296228 -1.200632 -0.370615 19 6 0 -1.918834 0.021877 0.339060 20 1 0 -2.049996 0.016074 1.431492 21 8 0 -1.220704 -1.128700 -0.087729 22 8 0 -1.178519 1.171128 -0.023131 23 1 0 -2.901477 0.041722 -0.157523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490704 0.000000 3 C 2.369230 2.569787 0.000000 4 C 1.335880 2.379096 1.478355 0.000000 5 H 1.085489 2.249622 3.386559 2.130241 0.000000 6 H 2.127174 3.393597 2.241936 1.085860 2.509761 7 C 2.432660 1.529986 2.560199 2.842753 3.161143 8 H 3.299967 2.014201 3.322784 3.805789 4.010666 9 C 2.839525 2.501601 1.626165 2.481148 3.740711 10 H 3.727292 3.248082 1.928374 3.210535 4.711316 11 H 3.350059 3.652220 1.091180 2.215747 4.292612 12 H 2.189326 1.093135 3.659255 3.336999 2.513298 13 C 2.937545 2.468988 1.543517 2.590202 4.014535 14 H 3.826427 3.138344 2.121623 3.442731 4.904776 15 H 3.524514 3.275462 2.199224 3.064209 4.545011 16 C 2.589282 1.523398 2.553869 2.983273 3.515045 17 H 3.429010 2.076365 3.218579 3.859252 4.301799 18 H 3.066519 2.215599 3.340239 3.561336 3.845395 19 C 3.225535 3.329128 3.394018 3.253663 3.514155 20 H 3.111670 3.654063 3.706025 3.138580 3.114734 21 O 2.807202 2.403142 3.476992 3.335278 3.109152 22 O 3.239049 3.366117 2.412269 2.754628 3.864558 23 H 4.310638 4.275136 4.330753 4.331556 4.547768 6 7 8 9 10 6 H 0.000000 7 C 3.745592 0.000000 8 H 4.776539 1.105266 0.000000 9 C 3.222142 1.524325 2.259684 0.000000 10 H 3.929405 2.343278 2.689696 1.095261 0.000000 11 H 2.561266 3.436165 4.164153 2.142714 2.061488 12 H 4.269284 2.066030 2.198104 3.389651 4.146247 13 C 3.539683 2.755597 3.032724 2.319093 2.199140 14 H 4.339447 2.937092 2.969417 2.305014 1.704770 15 H 3.872971 3.812277 4.064796 3.335097 3.115772 16 C 4.062151 2.325231 2.321686 2.808716 3.049262 17 H 4.940723 2.297903 1.776598 2.954163 3.026024 18 H 4.581438 3.333085 3.262804 3.860463 4.064151 19 C 3.553022 2.295914 3.187169 2.307535 3.263638 20 H 3.153997 3.024607 4.017492 3.046070 4.058215 21 O 3.963305 1.409263 2.119820 2.351621 3.327982 22 O 3.070382 2.331795 3.236225 1.405416 2.163882 23 H 4.575296 3.051970 3.715991 3.044674 3.814572 11 12 13 14 15 11 H 0.000000 12 H 4.737185 0.000000 13 C 2.212638 3.443461 0.000000 14 H 2.460152 4.025609 1.107175 0.000000 15 H 2.595812 4.198431 1.091387 1.781732 0.000000 16 C 3.517912 2.177523 1.540937 2.161263 2.184740 17 H 4.087633 2.418548 2.151258 2.217866 2.897140 18 H 4.263523 2.584195 2.208996 2.917746 2.363267 19 C 3.857525 3.773910 4.416162 4.587955 5.396120 20 H 4.154474 4.068276 4.897795 5.263271 5.771385 21 O 4.245343 2.565274 4.054314 4.273061 5.081279 22 O 2.606206 4.140421 3.578761 3.635215 4.498132 23 H 4.666819 4.603485 5.295302 5.296253 6.310699 16 17 18 19 20 16 C 0.000000 17 H 1.113124 0.000000 18 H 1.085737 1.802687 0.000000 19 C 4.435754 4.577174 5.403242 0.000000 20 H 4.912389 5.249110 5.771488 1.100294 0.000000 21 O 3.613232 3.618965 4.526353 1.411864 2.075154 22 O 4.063396 4.272510 5.076352 1.414223 2.051718 23 H 5.320128 5.291638 6.324587 1.101171 1.802955 21 22 23 21 O 0.000000 22 O 2.301122 0.000000 23 H 2.049331 2.064511 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433258 -0.537351 1.585674 2 6 0 0.732111 -1.244624 0.307921 3 6 0 0.787665 1.320207 0.158394 4 6 0 0.454664 0.795596 1.499821 5 1 0 -0.003846 -1.067008 2.426322 6 1 0 0.026010 1.437303 2.263731 7 6 0 -0.328123 -0.814962 -0.708027 8 1 0 0.021720 -1.412775 -1.569330 9 6 0 -0.325089 0.702377 -0.853770 10 1 0 0.148385 1.272396 -1.660304 11 1 0 0.691801 2.392852 -0.017438 12 1 0 0.606264 -2.329993 0.340823 13 6 0 1.979075 0.687226 -0.591488 14 1 0 1.821844 0.947192 -1.656163 15 1 0 2.933772 1.109794 -0.273504 16 6 0 1.984062 -0.848449 -0.464352 17 1 0 1.789707 -1.263338 -1.478816 18 1 0 2.915119 -1.244682 -0.070704 19 6 0 -2.339891 0.008115 0.031266 20 1 0 -2.576824 0.086214 1.102905 21 8 0 -1.607610 -1.169194 -0.235318 22 8 0 -1.563754 1.128900 -0.344867 23 1 0 -3.269435 -0.014404 -0.558665 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0202598 1.2339661 1.1273377 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 685.2380279879 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.13D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 -0.020803 -0.009194 0.000734 Ang= -2.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.544426501 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0084 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 0.003005645 -0.004843059 0.003745919 2 6 -0.002236566 -0.014946691 0.002285375 3 6 -0.012865331 -0.019660538 -0.024961019 4 6 0.002978395 0.005551139 0.005687023 5 1 0.004964476 -0.001114270 0.001143383 6 1 0.005734215 0.001344096 0.001548955 7 6 0.002084935 -0.007712041 -0.007815026 8 1 -0.025231692 0.008757608 -0.005671852 9 6 0.021272467 0.024534801 0.044273642 10 1 -0.039810288 -0.012336919 -0.024233868 11 1 0.007354419 0.001211847 0.008564652 12 1 0.006639383 -0.002378763 0.008080846 13 6 0.024322760 0.012703958 0.004718107 14 1 0.012889666 0.001383837 0.005725534 15 1 0.002314297 0.001002793 -0.000922252 16 6 -0.001212140 0.002868629 -0.006569555 17 1 0.017942374 -0.001837056 0.007520089 18 1 0.002761720 -0.001281494 0.002122000 19 6 -0.006703487 0.002705886 -0.004288524 20 1 0.000528322 -0.001335531 -0.001097560 21 8 -0.008153002 0.003296886 -0.006838772 22 8 -0.017905429 0.001734613 -0.014381714 23 1 -0.000675140 0.000350271 0.001364618 ------------------------------------------------------------------- Cartesian Forces: Max 0.044273642 RMS 0.012162895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026087810 RMS 0.007306729 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00228 0.00501 0.00872 0.01040 0.01163 Eigenvalues --- 0.01308 0.01519 0.02267 0.02306 0.02475 Eigenvalues --- 0.02772 0.03005 0.03459 0.03916 0.04269 Eigenvalues --- 0.05031 0.05416 0.05559 0.06303 0.06895 Eigenvalues --- 0.07091 0.07906 0.08510 0.08926 0.09297 Eigenvalues --- 0.09847 0.10959 0.11125 0.11516 0.12072 Eigenvalues --- 0.12754 0.14186 0.14737 0.16191 0.17913 Eigenvalues --- 0.18097 0.19604 0.21901 0.22397 0.24547 Eigenvalues --- 0.24972 0.26517 0.26993 0.28599 0.28811 Eigenvalues --- 0.31139 0.31697 0.32145 0.32848 0.33064 Eigenvalues --- 0.34200 0.34772 0.34994 0.35104 0.35859 Eigenvalues --- 0.35929 0.36856 0.42389 0.44851 0.46915 Eigenvalues --- 0.50724 0.59997 1.19839 Eigenvectors required to have negative eigenvalues: D56 D68 D65 D67 D66 1 -0.21379 0.20925 0.19932 0.19409 0.19083 D64 D63 D62 D11 D61 1 0.18416 0.18089 0.17960 -0.16505 0.16443 RFO step: Lambda0=1.070448256D-03 Lambda=-4.63757468D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.04822046 RMS(Int)= 0.00229912 Iteration 2 RMS(Cart)= 0.00210375 RMS(Int)= 0.00104347 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00104346 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81702 0.00015 0.00000 0.00105 0.00170 2.81872 R2 2.52445 0.00907 0.00000 0.01688 0.01737 2.54181 R3 2.05128 -0.00013 0.00000 0.00053 0.00053 2.05181 R4 2.06573 0.00130 0.00000 0.00264 0.00264 2.06837 R5 2.87881 0.00540 0.00000 0.02270 0.02266 2.90147 R6 2.79369 0.01074 0.00000 0.01653 0.01629 2.80998 R7 3.07301 0.02373 0.00000 -0.04254 -0.04280 3.03020 R8 2.06203 -0.00017 0.00000 0.00109 0.00109 2.06312 R9 2.91683 0.00399 0.00000 0.00471 0.00276 2.91959 R10 2.05198 0.00008 0.00000 0.00031 0.00031 2.05229 R11 2.08865 -0.00203 0.00000 -0.01761 -0.01743 2.07122 R12 2.88056 0.00375 0.00000 0.01354 0.01352 2.89407 R13 2.66312 0.00673 0.00000 -0.00128 -0.00138 2.66174 R14 3.35728 0.02609 0.00000 0.12558 0.12588 3.48317 R15 2.06974 -0.00119 0.00000 -0.00140 -0.00162 2.06812 R16 2.65585 0.01053 0.00000 -0.00904 -0.00880 2.64705 R17 3.22155 0.01686 0.00000 0.18876 0.18995 3.41150 R18 2.09226 -0.00032 0.00000 -0.00206 -0.00164 2.09062 R19 2.06242 0.00224 0.00000 0.00139 0.00139 2.06381 R20 2.91195 0.00696 0.00000 0.01367 0.01345 2.92540 R21 2.10350 0.00102 0.00000 -0.02071 -0.02084 2.08265 R22 2.05175 0.00348 0.00000 0.00927 0.00927 2.06101 R23 2.07925 -0.00115 0.00000 -0.00059 -0.00059 2.07867 R24 2.66804 0.00085 0.00000 0.00471 0.00441 2.67245 R25 2.67249 -0.00146 0.00000 -0.00519 -0.00530 2.66719 R26 2.08091 -0.00001 0.00000 0.00049 0.00049 2.08140 A1 1.99887 -0.00241 0.00000 0.00519 0.00500 2.00386 A2 2.10951 0.00073 0.00000 -0.00549 -0.00615 2.10336 A3 2.14492 0.00210 0.00000 0.01270 0.01221 2.15712 A4 2.00667 0.00197 0.00000 -0.00747 -0.00823 1.99844 A5 2.06677 -0.00821 0.00000 -0.03271 -0.03325 2.03353 A6 1.94774 0.00214 0.00000 -0.00260 -0.00334 1.94440 A7 1.85023 0.01718 0.00000 0.03928 0.04066 1.89090 A8 2.06605 -0.00011 0.00000 -0.02048 -0.02269 2.04337 A9 2.05915 -0.00981 0.00000 -0.04172 -0.04326 2.01589 A10 1.78551 -0.00768 0.00000 0.02713 0.02740 1.81291 A11 1.64084 0.00580 0.00000 0.04301 0.04299 1.68383 A12 1.97431 -0.00020 0.00000 -0.00608 -0.00921 1.96510 A13 1.99985 0.00669 0.00000 0.00161 0.00076 2.00061 A14 2.13901 -0.00176 0.00000 -0.00052 -0.00063 2.13839 A15 2.11479 -0.00315 0.00000 0.00887 0.00896 2.12374 A16 2.05247 0.00363 0.00000 0.00975 0.00817 2.06064 A17 1.99634 -0.00261 0.00000 -0.03165 -0.03187 1.96446 A18 1.85885 -0.00426 0.00000 -0.02673 -0.02636 1.83249 A19 1.80266 -0.00395 0.00000 -0.07391 -0.07335 1.72931 A20 1.89657 0.00021 0.00000 -0.00867 -0.00730 1.88927 A21 1.53559 0.00171 0.00000 0.07975 0.08090 1.61649 A22 1.83631 0.01891 0.00000 0.03953 0.03966 1.87598 A23 2.20102 -0.00606 0.00000 -0.05106 -0.05451 2.14651 A24 1.83975 -0.00064 0.00000 0.02418 0.02244 1.86219 A25 2.08254 -0.00508 0.00000 -0.04380 -0.04667 2.03587 A26 1.89999 -0.00143 0.00000 -0.03480 -0.03952 1.86047 A27 1.83514 -0.00388 0.00000 -0.00154 -0.00351 1.83163 A28 1.95506 0.00534 0.00000 0.00103 0.00182 1.95688 A29 1.95099 -0.00455 0.00000 -0.01513 -0.01592 1.93507 A30 1.88966 -0.00156 0.00000 0.00960 0.00969 1.89935 A31 1.88999 0.00584 0.00000 -0.00359 -0.00174 1.88825 A32 1.93798 -0.00115 0.00000 0.00964 0.00948 1.94746 A33 1.75842 0.00980 0.00000 0.00056 -0.00153 1.75689 A34 1.87375 0.01011 0.00000 0.02462 0.02333 1.89708 A35 1.79424 0.00597 0.00000 0.01209 0.01223 1.80647 A36 2.01090 -0.01162 0.00000 -0.01862 -0.01833 1.99257 A37 1.87098 -0.00840 0.00000 0.00485 0.00493 1.87591 A38 1.97837 -0.00021 0.00000 -0.00850 -0.00803 1.97035 A39 1.92211 0.00466 0.00000 -0.01083 -0.01096 1.91115 A40 1.82507 0.01562 0.00000 0.01170 0.01199 1.83706 A41 1.93347 0.00031 0.00000 -0.00900 -0.00885 1.92462 A42 1.89754 0.00138 0.00000 0.00941 0.00937 1.90691 A43 1.91926 -0.00058 0.00000 -0.00265 -0.00265 1.91661 A44 1.90285 -0.00267 0.00000 -0.00216 -0.00258 1.90027 A45 1.89612 0.00045 0.00000 0.00563 0.00570 1.90183 A46 1.91452 0.00111 0.00000 -0.00127 -0.00101 1.91350 A47 1.90142 0.00571 0.00000 0.01910 0.01852 1.91994 A48 1.91716 0.00226 0.00000 -0.00886 -0.00868 1.90848 D1 -3.02629 -0.00197 0.00000 -0.04632 -0.04597 -3.07226 D2 0.89134 0.00201 0.00000 0.00711 0.00702 0.89836 D3 -0.13768 0.00008 0.00000 0.00706 0.00697 -0.13071 D4 -2.50323 0.00405 0.00000 0.06050 0.05996 -2.44327 D5 -0.01306 -0.00408 0.00000 -0.00468 -0.00483 -0.01789 D6 2.87219 0.00313 0.00000 0.03903 0.03873 2.91092 D7 -2.89592 -0.00592 0.00000 -0.05630 -0.05658 -2.95249 D8 -0.01066 0.00128 0.00000 -0.01259 -0.01302 -0.02368 D9 -0.86463 0.00225 0.00000 0.03526 0.03571 -0.82891 D10 -2.83467 0.00517 0.00000 0.01529 0.01536 -2.81931 D11 1.35748 0.00162 0.00000 0.03034 0.03033 1.38782 D12 3.02871 0.00597 0.00000 0.08845 0.08862 3.11733 D13 1.05866 0.00889 0.00000 0.06848 0.06827 1.12693 D14 -1.03237 0.00534 0.00000 0.08352 0.08324 -0.94912 D15 1.01012 0.00865 0.00000 -0.00066 -0.00138 1.00875 D16 -1.87905 0.00136 0.00000 -0.04221 -0.04299 -1.92204 D17 3.00001 0.01123 0.00000 0.05054 0.04981 3.04982 D18 0.11084 0.00394 0.00000 0.00900 0.00819 0.11903 D19 -0.79778 -0.00478 0.00000 -0.05918 -0.05827 -0.85605 D20 2.59623 -0.01208 0.00000 -0.10073 -0.09989 2.49634 D21 -0.95135 0.00240 0.00000 0.01436 0.01439 -0.93696 D22 3.10431 0.00820 0.00000 0.03939 0.04138 -3.13750 D23 1.01197 0.01081 0.00000 0.05710 0.05643 1.06839 D24 -3.12699 -0.00160 0.00000 0.00593 0.00564 -3.12135 D25 0.92867 0.00421 0.00000 0.03096 0.03263 0.96130 D26 -1.16367 0.00681 0.00000 0.04866 0.04768 -1.11599 D27 1.15397 -0.00160 0.00000 -0.00429 -0.00331 1.15067 D28 -1.07355 0.00420 0.00000 0.02074 0.02368 -1.04987 D29 3.11729 0.00680 0.00000 0.03845 0.03873 -3.12717 D30 2.79347 0.01151 0.00000 0.08604 0.08566 2.87913 D31 -1.44119 0.01008 0.00000 0.09712 0.09608 -1.34510 D32 0.74664 0.00915 0.00000 0.09895 0.09769 0.84433 D33 0.86471 -0.00926 0.00000 0.02616 0.02662 0.89133 D34 2.91324 -0.01069 0.00000 0.03725 0.03705 2.95029 D35 -1.18212 -0.01162 0.00000 0.03908 0.03865 -1.14347 D36 -0.97138 -0.00342 0.00000 -0.02248 -0.02179 -0.99316 D37 1.07715 -0.00485 0.00000 -0.01139 -0.01136 1.06579 D38 -3.01821 -0.00578 0.00000 -0.00957 -0.00975 -3.02796 D39 1.35190 0.00185 0.00000 0.02812 0.02677 1.37868 D40 -2.73083 -0.00355 0.00000 -0.03291 -0.03371 -2.76454 D41 -1.96914 0.01200 0.00000 -0.07006 -0.06992 -2.03906 D42 -0.19655 0.01146 0.00000 0.00394 0.00307 -0.19348 D43 2.35300 -0.00939 0.00000 -0.12301 -0.12326 2.22975 D44 2.04782 0.01661 0.00000 -0.00908 -0.00905 2.03877 D45 -2.46277 0.01606 0.00000 0.06492 0.06393 -2.39884 D46 0.08678 -0.00479 0.00000 -0.06203 -0.06239 0.02439 D47 -2.38815 0.00377 0.00000 0.07953 0.07845 -2.30971 D48 -0.09017 0.00291 0.00000 0.04418 0.04402 -0.04615 D49 0.24272 -0.00282 0.00000 0.01985 0.01950 0.26222 D50 0.89797 -0.00966 0.00000 -0.10970 -0.10772 0.79025 D51 -1.05259 -0.00970 0.00000 -0.14733 -0.14315 -1.19573 D52 2.75398 0.01251 0.00000 -0.02383 -0.02524 2.72874 D53 -2.05438 -0.00384 0.00000 0.03909 0.03735 -2.01703 D54 -0.05125 0.00424 0.00000 0.05664 0.05752 0.00626 D55 2.54689 -0.01544 0.00000 -0.06504 -0.06480 2.48209 D56 -0.46918 0.00061 0.00000 0.14271 0.14170 -0.32747 D57 -0.37192 0.00246 0.00000 -0.05158 -0.05212 -0.42404 D58 -2.46440 -0.00090 0.00000 -0.05678 -0.05723 -2.52163 D59 1.71598 -0.00200 0.00000 -0.07183 -0.07331 1.64267 D60 0.06027 -0.00970 0.00000 -0.07708 -0.07801 -0.01774 D61 1.97775 -0.00217 0.00000 -0.05031 -0.05105 1.92669 D62 -2.18072 -0.00231 0.00000 -0.06591 -0.06642 -2.24714 D63 -1.95326 -0.00597 0.00000 -0.06467 -0.06408 -2.01734 D64 -0.03578 0.00156 0.00000 -0.03789 -0.03713 -0.07291 D65 2.08894 0.00142 0.00000 -0.05349 -0.05249 2.03644 D66 2.25749 -0.00701 0.00000 -0.07984 -0.08053 2.17697 D67 -2.10822 0.00052 0.00000 -0.05307 -0.05357 -2.16179 D68 0.01650 0.00038 0.00000 -0.06867 -0.06894 -0.05243 D69 0.39910 0.01925 0.00000 0.00546 0.00525 0.40435 D70 -1.57298 0.00859 0.00000 -0.02900 -0.02826 -1.60125 D71 2.55058 0.01141 0.00000 -0.01499 -0.01486 2.53572 D72 -2.02651 -0.00049 0.00000 -0.01325 -0.01337 -2.03988 D73 0.06094 -0.00030 0.00000 -0.00853 -0.00887 0.05208 D74 2.14671 -0.00026 0.00000 -0.00802 -0.00826 2.13845 D75 2.10690 -0.00301 0.00000 -0.03895 -0.03914 2.06776 D76 -0.00268 -0.00261 0.00000 -0.03239 -0.03245 -0.03513 D77 -2.07700 -0.00221 0.00000 -0.03719 -0.03724 -2.11423 Item Value Threshold Converged? Maximum Force 0.026088 0.000450 NO RMS Force 0.007307 0.000300 NO Maximum Displacement 0.267441 0.001800 NO RMS Displacement 0.048642 0.001200 NO Predicted change in Energy=-2.372278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038688 -0.651364 1.584030 2 6 0 1.163266 -1.270812 0.232868 3 6 0 1.175960 1.319875 0.248906 4 6 0 1.032885 0.693680 1.589990 5 1 0 0.776485 -1.257091 2.446145 6 1 0 0.741603 1.272423 2.461576 7 6 0 -0.003064 -0.739458 -0.658615 8 1 0 0.192228 -1.269325 -1.597982 9 6 0 -0.016262 0.791748 -0.684340 10 1 0 0.329400 1.376245 -1.542591 11 1 0 1.087921 2.406791 0.196026 12 1 0 1.098820 -2.363427 0.226726 13 6 0 2.331640 0.775053 -0.619733 14 1 0 2.116278 1.139058 -1.642005 15 1 0 3.302054 1.164251 -0.304219 16 6 0 2.319944 -0.772745 -0.645455 17 1 0 2.025111 -1.084771 -1.660504 18 1 0 3.288516 -1.208520 -0.397532 19 6 0 -1.952203 0.052687 0.300627 20 1 0 -2.094662 0.073222 1.391152 21 8 0 -1.233214 -1.104779 -0.077899 22 8 0 -1.221743 1.193745 -0.094987 23 1 0 -2.931343 0.046801 -0.203753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491601 0.000000 3 C 2.384782 2.590767 0.000000 4 C 1.345070 2.391236 1.486976 0.000000 5 H 1.085771 2.246861 3.410014 2.145752 0.000000 6 H 2.135252 3.407783 2.255400 1.086025 2.529801 7 C 2.474361 1.561219 2.540579 2.860647 3.242711 8 H 3.350160 2.072421 3.329066 3.837090 4.086132 9 C 2.888078 2.546902 1.603515 2.506573 3.824412 10 H 3.793422 3.294616 1.982247 3.282355 4.800455 11 H 3.358764 3.678559 1.091757 2.209279 4.310924 12 H 2.185646 1.094532 3.684177 3.347946 2.500740 13 C 2.926254 2.505511 1.544980 2.564423 3.993460 14 H 3.843710 3.198569 2.119537 3.437716 4.924382 15 H 3.461902 3.285180 2.202373 2.993092 4.450382 16 C 2.574287 1.535391 2.547085 2.967177 3.489248 17 H 3.418753 2.088598 3.185785 3.835768 4.295733 18 H 3.049383 2.217650 3.357612 3.557595 3.794622 19 C 3.329901 3.385614 3.375476 3.314224 3.710055 20 H 3.221818 3.709736 3.681825 3.194692 3.335601 21 O 2.851163 2.422242 3.433637 3.339388 3.229998 22 O 3.366463 3.445257 2.425520 2.858769 4.056707 23 H 4.409620 4.323490 4.323835 4.398985 4.740263 6 7 8 9 10 6 H 0.000000 7 C 3.786527 0.000000 8 H 4.821027 1.096042 0.000000 9 C 3.271422 1.531478 2.264118 0.000000 10 H 4.026667 2.316926 2.649703 1.094402 0.000000 11 H 2.557234 3.437956 4.187429 2.145374 2.158743 12 H 4.282705 2.152964 2.312689 3.468224 4.208045 13 C 3.502865 2.783181 3.116654 2.348850 2.285183 14 H 4.329768 2.997913 3.082890 2.363360 1.805290 15 H 3.770575 3.830602 4.155374 3.360725 3.227256 16 C 4.040732 2.323284 2.383501 2.811940 3.063540 17 H 4.918872 2.288344 1.843212 2.939629 2.990976 18 H 4.562494 3.335069 3.321412 3.873614 4.092498 19 C 3.662519 2.312310 3.154522 2.294393 3.217914 20 H 3.260106 3.039206 3.995900 3.023854 4.022536 21 O 3.999990 1.408531 2.090362 2.333572 3.277586 22 O 3.224428 2.353747 3.213256 1.400758 2.129533 23 H 4.700708 3.065929 3.665073 3.046901 3.767275 11 12 13 14 15 11 H 0.000000 12 H 4.770330 0.000000 13 C 2.207911 3.476549 0.000000 14 H 2.458256 4.098143 1.106309 0.000000 15 H 2.587767 4.192929 1.092121 1.787840 0.000000 16 C 3.512182 2.186805 1.548056 2.165544 2.198394 17 H 4.063992 2.460613 2.153162 2.225773 2.920306 18 H 4.273805 2.553091 2.213492 2.904131 2.374644 19 C 3.846440 3.892533 4.440741 4.637515 5.404501 20 H 4.123434 4.182281 4.912064 5.297929 5.761005 21 O 4.218273 2.667466 4.066391 4.324387 5.076256 22 O 2.625018 4.259341 3.616240 3.679488 4.528729 23 H 4.678019 4.715584 5.329388 5.360976 6.333564 16 17 18 19 20 16 C 0.000000 17 H 1.102093 0.000000 18 H 1.090641 1.790699 0.000000 19 C 4.452824 4.578086 5.435366 0.000000 20 H 4.934792 5.256052 5.815570 1.099982 0.000000 21 O 3.613488 3.622392 4.534200 1.414197 2.070722 22 O 4.088232 4.264333 5.119067 1.411416 2.055765 23 H 5.333177 5.288574 6.348231 1.101431 1.801237 21 22 23 21 O 0.000000 22 O 2.298616 0.000000 23 H 2.055632 2.061563 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554584 -0.663071 1.549130 2 6 0 0.773763 -1.283688 0.210597 3 6 0 0.740632 1.306857 0.217982 4 6 0 0.525163 0.681677 1.549831 5 1 0 0.249713 -1.271090 2.395454 6 1 0 0.170201 1.257458 2.399494 7 6 0 -0.343796 -0.775083 -0.753657 8 1 0 -0.081248 -1.303848 -1.677120 9 6 0 -0.381842 0.755587 -0.785717 10 1 0 0.006441 1.343848 -1.622914 11 1 0 0.637276 2.391929 0.155778 12 1 0 0.728728 -2.377276 0.204428 13 6 0 1.957415 0.780112 -0.575076 14 1 0 1.799875 1.137688 -1.610083 15 1 0 2.899421 1.187021 -0.201205 16 6 0 1.974110 -0.767715 -0.595853 17 1 0 1.748506 -1.087435 -1.626140 18 1 0 2.932752 -1.185855 -0.286559 19 6 0 -2.362298 -0.014697 0.079556 20 1 0 -2.572731 0.006124 1.159021 21 8 0 -1.601223 -1.160376 -0.249289 22 8 0 -1.628458 1.137946 -0.273982 23 1 0 -3.307877 -0.038988 -0.484749 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0000836 1.2128264 1.1113665 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 681.6011124772 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.13D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999199 -0.035434 -0.016335 -0.008837 Ang= -4.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.565429409 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0087 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 0.000472480 0.004406049 0.001095681 2 6 -0.001838073 0.000516363 -0.009925080 3 6 -0.008545614 -0.014005126 -0.017659589 4 6 -0.000687990 -0.004646020 0.002953549 5 1 0.003705024 0.000415176 0.001062133 6 1 0.005232538 0.001374360 0.000745521 7 6 -0.002439208 -0.011961250 0.010141571 8 1 -0.016499482 0.006705989 -0.007224879 9 6 0.027446969 0.019621477 0.034209865 10 1 -0.030005874 -0.011205803 -0.018293806 11 1 0.005686258 0.000858011 0.006915922 12 1 0.001288848 0.000832498 0.003075819 13 6 0.014466462 0.007334949 0.002054352 14 1 0.012075688 0.001240745 0.005393312 15 1 0.001022879 0.000475486 -0.000609763 16 6 0.005905195 0.002287500 0.000237687 17 1 0.014465295 -0.003246972 0.002043542 18 1 0.000819159 0.000248703 0.000975425 19 6 -0.005344790 -0.001614085 -0.002881895 20 1 0.000441683 -0.000907574 -0.000644932 21 8 -0.013049573 0.001311413 -0.003579358 22 8 -0.014326917 -0.000432310 -0.011116120 23 1 -0.000290957 0.000390420 0.001031042 ------------------------------------------------------------------- Cartesian Forces: Max 0.034209865 RMS 0.009653517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020864903 RMS 0.004580609 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00979 0.00556 0.00903 0.01039 0.01282 Eigenvalues --- 0.01372 0.01759 0.02273 0.02332 0.02638 Eigenvalues --- 0.02777 0.03105 0.03496 0.03911 0.04263 Eigenvalues --- 0.05023 0.05401 0.05550 0.06279 0.06956 Eigenvalues --- 0.07151 0.07905 0.08526 0.08921 0.09205 Eigenvalues --- 0.09983 0.10971 0.11175 0.11447 0.12043 Eigenvalues --- 0.12660 0.14096 0.14712 0.16165 0.17926 Eigenvalues --- 0.18085 0.19743 0.21881 0.22386 0.24553 Eigenvalues --- 0.25006 0.26602 0.26970 0.28596 0.28838 Eigenvalues --- 0.31327 0.31746 0.32150 0.33025 0.33221 Eigenvalues --- 0.34307 0.34795 0.34999 0.35146 0.35858 Eigenvalues --- 0.35927 0.37000 0.42438 0.44839 0.46903 Eigenvalues --- 0.50758 0.60375 1.19422 Eigenvectors required to have negative eigenvalues: D56 D51 D68 D57 D67 1 0.28299 -0.22268 -0.18640 -0.18328 -0.18311 D65 D66 D59 D50 D64 1 -0.17282 -0.17199 -0.17079 -0.17007 -0.16953 RFO step: Lambda0=3.651954359D-03 Lambda=-3.15488452D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.04312277 RMS(Int)= 0.00186903 Iteration 2 RMS(Cart)= 0.00211427 RMS(Int)= 0.00087309 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00087308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81872 0.00262 0.00000 0.01053 0.01062 2.82934 R2 2.54181 -0.00511 0.00000 -0.00451 -0.00430 2.53751 R3 2.05181 -0.00028 0.00000 0.00031 0.00031 2.05212 R4 2.06837 -0.00092 0.00000 -0.00087 -0.00087 2.06750 R5 2.90147 -0.00215 0.00000 0.01903 0.01875 2.92022 R6 2.80998 0.00092 0.00000 0.01605 0.01613 2.82611 R7 3.03020 0.01042 0.00000 -0.05736 -0.05783 2.97238 R8 2.06312 0.00006 0.00000 0.00081 0.00081 2.06393 R9 2.91959 0.00359 0.00000 0.02226 0.02146 2.94104 R10 2.05229 -0.00007 0.00000 0.00011 0.00011 2.05240 R11 2.07122 0.00352 0.00000 -0.01636 -0.01688 2.05434 R12 2.89407 0.00489 0.00000 0.02291 0.02297 2.91704 R13 2.66174 0.01013 0.00000 0.01984 0.01976 2.68150 R14 3.48317 0.02086 0.00000 0.17592 0.17631 3.65947 R15 2.06812 0.00249 0.00000 0.00118 0.00201 2.07013 R16 2.64705 0.01056 0.00000 0.01498 0.01541 2.66246 R17 3.41150 0.01483 0.00000 0.13045 0.13113 3.54263 R18 2.09062 -0.00246 0.00000 -0.00072 -0.00145 2.08917 R19 2.06381 0.00090 0.00000 -0.00158 -0.00158 2.06223 R20 2.92540 -0.00005 0.00000 0.00502 0.00543 2.93083 R21 2.08265 0.00096 0.00000 -0.01055 -0.00997 2.07269 R22 2.06101 0.00085 0.00000 0.00201 0.00201 2.06302 R23 2.07867 -0.00071 0.00000 -0.00002 -0.00002 2.07865 R24 2.67245 -0.00104 0.00000 -0.00431 -0.00500 2.66745 R25 2.66719 0.00257 0.00000 0.00339 0.00299 2.67018 R26 2.08140 -0.00022 0.00000 -0.00097 -0.00097 2.08043 A1 2.00386 0.00074 0.00000 -0.00538 -0.00581 1.99806 A2 2.10336 0.00092 0.00000 0.00877 0.00875 2.11211 A3 2.15712 -0.00137 0.00000 0.00090 0.00110 2.15822 A4 1.99844 -0.00041 0.00000 -0.00535 -0.00756 1.99088 A5 2.03353 -0.00309 0.00000 -0.05095 -0.05248 1.98105 A6 1.94440 0.00020 0.00000 -0.01645 -0.01775 1.92665 A7 1.89090 0.00468 0.00000 0.01920 0.02056 1.91146 A8 2.04337 -0.00047 0.00000 -0.02004 -0.02185 2.02152 A9 2.01589 -0.00377 0.00000 -0.02804 -0.02893 1.98696 A10 1.81291 -0.00087 0.00000 0.04720 0.04718 1.86009 A11 1.68383 0.00554 0.00000 0.01889 0.01825 1.70208 A12 1.96510 -0.00269 0.00000 -0.01438 -0.01576 1.94934 A13 2.00061 -0.00038 0.00000 0.00165 0.00128 2.00189 A14 2.13839 0.00148 0.00000 0.00316 0.00324 2.14163 A15 2.12374 -0.00057 0.00000 -0.00196 -0.00172 2.12203 A16 2.06064 -0.00558 0.00000 -0.00415 -0.00648 2.05416 A17 1.96446 -0.00094 0.00000 -0.05021 -0.05020 1.91426 A18 1.83249 0.00084 0.00000 -0.00791 -0.00742 1.82507 A19 1.72931 0.00226 0.00000 -0.02322 -0.02562 1.70369 A20 1.88927 0.00110 0.00000 0.00881 0.00907 1.89833 A21 1.61649 0.00009 0.00000 0.07600 0.07746 1.69395 A22 1.87598 0.01552 0.00000 0.03969 0.04021 1.91619 A23 2.14651 -0.00241 0.00000 -0.03938 -0.04267 2.10384 A24 1.86219 -0.00524 0.00000 -0.00743 -0.00874 1.85345 A25 2.03587 -0.00339 0.00000 -0.04416 -0.04852 1.98736 A26 1.86047 0.00017 0.00000 -0.08988 -0.08920 1.77127 A27 1.83163 -0.00158 0.00000 0.00252 0.00130 1.83292 A28 1.95688 0.00188 0.00000 0.00533 0.00554 1.96242 A29 1.93507 -0.00172 0.00000 -0.01257 -0.01274 1.92233 A30 1.89935 0.00006 0.00000 0.00570 0.00617 1.90552 A31 1.88825 0.00063 0.00000 -0.02459 -0.02422 1.86403 A32 1.94746 0.00060 0.00000 0.02140 0.02141 1.96887 A33 1.75689 0.00369 0.00000 0.02576 0.02466 1.78156 A34 1.89708 0.00052 0.00000 0.00496 0.00374 1.90082 A35 1.80647 -0.00105 0.00000 0.00190 0.00163 1.80810 A36 1.99257 -0.00129 0.00000 -0.01362 -0.01302 1.97955 A37 1.87591 -0.00052 0.00000 0.01253 0.01346 1.88937 A38 1.97035 0.00057 0.00000 -0.00079 -0.00078 1.96957 A39 1.91115 0.00167 0.00000 -0.00321 -0.00343 1.90771 A40 1.83706 0.00515 0.00000 -0.03843 -0.03896 1.79810 A41 1.92462 0.00046 0.00000 0.00375 0.00376 1.92837 A42 1.90691 0.00120 0.00000 0.00256 0.00269 1.90960 A43 1.91661 -0.00037 0.00000 -0.00005 -0.00006 1.91655 A44 1.90027 -0.00126 0.00000 -0.00335 -0.00392 1.89635 A45 1.90183 -0.00010 0.00000 -0.00215 -0.00188 1.89995 A46 1.91350 0.00006 0.00000 -0.00082 -0.00067 1.91283 A47 1.91994 0.00140 0.00000 0.00806 0.00770 1.92764 A48 1.90848 0.00425 0.00000 0.00838 0.00922 1.91771 D1 -3.07226 0.00022 0.00000 -0.03554 -0.03563 -3.10789 D2 0.89836 0.00368 0.00000 0.05062 0.04962 0.94798 D3 -0.13071 0.00158 0.00000 -0.01307 -0.01310 -0.14381 D4 -2.44327 0.00504 0.00000 0.07309 0.07215 -2.37113 D5 -0.01789 0.00032 0.00000 0.00845 0.00771 -0.01018 D6 2.91092 0.00295 0.00000 0.02279 0.02243 2.93335 D7 -2.95249 -0.00140 0.00000 -0.01579 -0.01645 -2.96894 D8 -0.02368 0.00123 0.00000 -0.00145 -0.00173 -0.02541 D9 -0.82891 -0.00155 0.00000 -0.08483 -0.08388 -0.91279 D10 -2.81931 -0.00067 0.00000 -0.10200 -0.10155 -2.92086 D11 1.38782 -0.00135 0.00000 -0.09221 -0.09172 1.29610 D12 3.11733 0.00202 0.00000 -0.00695 -0.00719 3.11014 D13 1.12693 0.00290 0.00000 -0.02412 -0.02486 1.10207 D14 -0.94912 0.00223 0.00000 -0.01433 -0.01503 -0.96415 D15 1.00875 0.00305 0.00000 -0.02461 -0.02482 0.98393 D16 -1.92204 0.00017 0.00000 -0.03950 -0.04002 -1.96206 D17 3.04982 0.00510 0.00000 0.03780 0.03753 3.08735 D18 0.11903 0.00222 0.00000 0.02291 0.02233 0.14136 D19 -0.85605 -0.00462 0.00000 -0.04524 -0.04445 -0.90051 D20 2.49634 -0.00750 0.00000 -0.06013 -0.05965 2.43669 D21 -0.93696 0.00239 0.00000 -0.01093 -0.01054 -0.94750 D22 -3.13750 0.00467 0.00000 -0.00400 -0.00302 -3.14052 D23 1.06839 0.00475 0.00000 0.00505 0.00528 1.07368 D24 -3.12135 0.00095 0.00000 -0.02487 -0.02519 3.13665 D25 0.96130 0.00323 0.00000 -0.01794 -0.01768 0.94362 D26 -1.11599 0.00331 0.00000 -0.00889 -0.00937 -1.12536 D27 1.15067 0.00221 0.00000 -0.02724 -0.02736 1.12330 D28 -1.04987 0.00448 0.00000 -0.02032 -0.01985 -1.06972 D29 -3.12717 0.00456 0.00000 -0.01127 -0.01154 -3.13870 D30 2.87913 0.00447 0.00000 -0.03262 -0.03301 2.84612 D31 -1.34510 0.00456 0.00000 -0.02151 -0.02191 -1.36701 D32 0.84433 0.00545 0.00000 0.00106 0.00068 0.84500 D33 0.89133 -0.00285 0.00000 -0.05624 -0.05698 0.83435 D34 2.95029 -0.00276 0.00000 -0.04514 -0.04588 2.90441 D35 -1.14347 -0.00187 0.00000 -0.02257 -0.02330 -1.16677 D36 -0.99316 -0.00383 0.00000 -0.11406 -0.11390 -1.10706 D37 1.06579 -0.00373 0.00000 -0.10296 -0.10280 0.96299 D38 -3.02796 -0.00285 0.00000 -0.08039 -0.08022 -3.10818 D39 1.37868 -0.00197 0.00000 0.07634 0.07540 1.45408 D40 -2.76454 -0.00629 0.00000 0.01662 0.01767 -2.74687 D41 -2.03906 0.00865 0.00000 -0.00770 -0.00662 -2.04568 D42 -0.19348 0.00834 0.00000 0.07739 0.07736 -0.11612 D43 2.22975 -0.00725 0.00000 -0.05431 -0.05350 2.17625 D44 2.03877 0.01324 0.00000 0.06966 0.07007 2.10884 D45 -2.39884 0.01293 0.00000 0.15475 0.15406 -2.24479 D46 0.02439 -0.00266 0.00000 0.02305 0.02320 0.04758 D47 -2.30971 0.00814 0.00000 0.00750 0.00668 -2.30303 D48 -0.04615 0.00095 0.00000 -0.03865 -0.03890 -0.08505 D49 0.26222 -0.00664 0.00000 -0.10073 -0.10061 0.16161 D50 0.79025 -0.00753 0.00000 -0.00202 -0.00049 0.78976 D51 -1.19573 -0.00814 0.00000 -0.05515 -0.05143 -1.24716 D52 2.72874 0.00947 0.00000 0.07492 0.07389 2.80263 D53 -2.01703 -0.00299 0.00000 -0.02530 -0.02602 -2.04304 D54 0.00626 0.00323 0.00000 0.00051 0.00008 0.00635 D55 2.48209 -0.01067 0.00000 -0.12048 -0.11950 2.36259 D56 -0.32747 0.00375 0.00000 -0.01685 -0.01607 -0.34354 D57 -0.42404 0.00041 0.00000 0.05389 0.05321 -0.37083 D58 -2.52163 -0.00095 0.00000 0.04338 0.04281 -2.47882 D59 1.64267 -0.00209 0.00000 0.02882 0.02789 1.67056 D60 -0.01774 -0.00189 0.00000 0.05455 0.05428 0.03654 D61 1.92669 -0.00312 0.00000 0.06519 0.06464 1.99134 D62 -2.24714 -0.00103 0.00000 0.06921 0.06907 -2.17806 D63 -2.01734 0.00056 0.00000 0.07227 0.07260 -1.94475 D64 -0.07291 -0.00067 0.00000 0.08291 0.08296 0.01005 D65 2.03644 0.00142 0.00000 0.08693 0.08739 2.12383 D66 2.17697 -0.00028 0.00000 0.06813 0.06797 2.24493 D67 -2.16179 -0.00151 0.00000 0.07876 0.07833 -2.08345 D68 -0.05243 0.00058 0.00000 0.08278 0.08276 0.03033 D69 0.40435 0.00412 0.00000 0.06067 0.05974 0.46409 D70 -1.60125 0.00423 0.00000 0.04906 0.04911 -1.55213 D71 2.53572 0.00284 0.00000 0.04412 0.04368 2.57940 D72 -2.03988 -0.00008 0.00000 0.03738 0.03753 -2.00235 D73 0.05208 0.00089 0.00000 0.04071 0.04066 0.09274 D74 2.13845 0.00016 0.00000 0.03649 0.03647 2.17492 D75 2.06776 -0.00220 0.00000 -0.02047 -0.02041 2.04736 D76 -0.03513 -0.00272 0.00000 -0.02455 -0.02422 -0.05936 D77 -2.11423 -0.00187 0.00000 -0.01945 -0.01922 -2.13346 Item Value Threshold Converged? Maximum Force 0.020865 0.000450 NO RMS Force 0.004581 0.000300 NO Maximum Displacement 0.207258 0.001800 NO RMS Displacement 0.044065 0.001200 NO Predicted change in Energy=-1.503215D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064649 -0.651376 1.589231 2 6 0 1.127852 -1.264571 0.224801 3 6 0 1.169988 1.323178 0.244628 4 6 0 1.079448 0.691312 1.597072 5 1 0 0.848209 -1.256000 2.464925 6 1 0 0.851279 1.275542 2.483745 7 6 0 -0.003907 -0.728285 -0.667825 8 1 0 0.161648 -1.223151 -1.621507 9 6 0 -0.017349 0.815219 -0.653297 10 1 0 0.242464 1.382673 -1.553597 11 1 0 1.130173 2.414472 0.225713 12 1 0 1.081791 -2.357674 0.224296 13 6 0 2.335300 0.774904 -0.629224 14 1 0 2.090424 1.086272 -1.661362 15 1 0 3.301484 1.196650 -0.347237 16 6 0 2.329192 -0.775953 -0.615455 17 1 0 2.095787 -1.127572 -1.627827 18 1 0 3.283017 -1.200798 -0.296804 19 6 0 -1.986592 0.040168 0.272277 20 1 0 -2.137678 0.018931 1.361617 21 8 0 -1.271167 -1.101169 -0.149623 22 8 0 -1.246448 1.192074 -0.076816 23 1 0 -2.961257 0.058440 -0.239300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497221 0.000000 3 C 2.391216 2.588167 0.000000 4 C 1.342793 2.389758 1.495512 0.000000 5 H 1.085935 2.257527 3.418393 2.144449 0.000000 6 H 2.135110 3.410497 2.262186 1.086082 2.531614 7 C 2.498405 1.537941 2.533594 2.884211 3.289180 8 H 3.383958 2.084255 3.314061 3.855745 4.143835 9 C 2.889733 2.531417 1.572915 2.506487 3.842194 10 H 3.832847 3.309760 2.024217 3.332452 4.845414 11 H 3.356025 3.679043 1.092184 2.202834 4.308821 12 H 2.185131 1.094074 3.681965 3.343776 2.507721 13 C 2.927521 2.519275 1.556334 2.557449 3.988705 14 H 3.825963 3.163956 2.129819 3.434452 4.904649 15 H 3.488344 3.333093 2.215759 2.995521 4.465681 16 C 2.544648 1.545314 2.547518 2.934280 3.451448 17 H 3.411667 2.094731 3.220150 3.839435 4.280603 18 H 2.963132 2.218305 3.335940 3.467357 3.682185 19 C 3.394506 3.377034 3.407473 3.402891 3.811017 20 H 3.279637 3.688281 3.726846 3.295063 3.429032 21 O 2.946516 2.433554 3.462965 3.433557 3.369211 22 O 3.393404 3.429778 2.441245 2.909030 4.103791 23 H 4.478312 4.322795 4.347520 4.483312 4.853104 6 7 8 9 10 6 H 0.000000 7 C 3.831326 0.000000 8 H 4.855116 1.087111 0.000000 9 C 3.287468 1.543631 2.263719 0.000000 10 H 4.084392 2.302484 2.607962 1.095466 0.000000 11 H 2.544337 3.458535 4.193157 2.155707 2.240219 12 H 4.284683 2.151634 2.353889 3.470668 4.225585 13 C 3.484757 2.780819 3.114741 2.353118 2.367237 14 H 4.330498 2.943799 3.009186 2.352099 1.874679 15 H 3.744888 3.838458 4.163865 3.354671 3.293556 16 C 3.999737 2.334173 2.431126 2.835404 3.145506 17 H 4.922274 2.343022 1.936510 3.031418 3.121161 18 H 4.447141 3.341376 3.390911 3.883791 4.183158 19 C 3.803977 2.324941 3.130069 2.309829 3.178809 20 H 3.431050 3.038083 3.965942 3.031461 4.002917 21 O 4.133782 1.418987 2.057737 2.344843 3.229813 22 O 3.311177 2.362410 3.194076 1.408913 2.105723 23 H 4.840634 3.090063 3.647671 3.067687 3.707398 11 12 13 14 15 11 H 0.000000 12 H 4.772392 0.000000 13 C 2.207132 3.480349 0.000000 14 H 2.499450 4.053864 1.105542 0.000000 15 H 2.554594 4.229292 1.091283 1.790468 0.000000 16 C 3.510559 2.182437 1.550930 2.149143 2.215504 17 H 4.112675 2.443706 2.161941 2.214105 2.914726 18 H 4.240040 2.540729 2.216319 2.918045 2.398050 19 C 3.918381 3.894474 4.475633 4.631992 5.448394 20 H 4.208057 4.160137 4.954037 5.306079 5.821657 21 O 4.273995 2.693517 4.093442 4.286087 5.121343 22 O 2.689629 4.255829 3.648028 3.695497 4.555967 23 H 4.744146 4.732733 5.358999 5.347726 6.366246 16 17 18 19 20 16 C 0.000000 17 H 1.096819 0.000000 18 H 1.091702 1.785076 0.000000 19 C 4.481084 4.651864 5.443586 0.000000 20 H 4.949100 5.307870 5.798452 1.099973 0.000000 21 O 3.644907 3.677250 4.557650 1.411553 2.071065 22 O 4.116851 4.353956 5.127405 1.412999 2.059040 23 H 5.369036 5.376646 6.370239 1.100916 1.800772 21 22 23 21 O 0.000000 22 O 2.294531 0.000000 23 H 2.051618 2.062061 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622676 -0.615907 1.565150 2 6 0 0.741118 -1.277265 0.227149 3 6 0 0.752874 1.309830 0.153589 4 6 0 0.621804 0.726264 1.524292 5 1 0 0.382343 -1.191123 2.454319 6 1 0 0.355739 1.339273 2.380449 7 6 0 -0.364433 -0.788125 -0.723515 8 1 0 -0.159594 -1.315061 -1.652056 9 6 0 -0.396065 0.754597 -0.766040 10 1 0 -0.111092 1.292331 -1.676906 11 1 0 0.701252 2.399127 0.093315 12 1 0 0.707631 -2.370168 0.265094 13 6 0 1.954568 0.745154 -0.658350 14 1 0 1.742798 1.015787 -1.709128 15 1 0 2.905279 1.189111 -0.358435 16 6 0 1.965747 -0.804139 -0.587978 17 1 0 1.772337 -1.195142 -1.594318 18 1 0 2.912510 -1.204978 -0.220853 19 6 0 -2.387801 -0.011444 0.117973 20 1 0 -2.577067 0.004867 1.201418 21 8 0 -1.644872 -1.158107 -0.236572 22 8 0 -1.649021 1.136397 -0.247035 23 1 0 -3.343909 -0.024132 -0.427660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9991375 1.1930728 1.0950406 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 679.1709220234 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.24D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.013682 -0.012233 0.003614 Ang= 2.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.578849063 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0088 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 -0.004797710 0.003764004 -0.001187010 2 6 0.010607519 -0.002139893 -0.004578934 3 6 0.000400133 -0.010232636 -0.012467996 4 6 -0.003501699 -0.002744911 0.001265934 5 1 0.003653255 0.000098433 0.000550140 6 1 0.005348442 0.001234139 0.000442742 7 6 -0.015147257 -0.003312183 0.013289049 8 1 -0.008917174 0.004906269 -0.010466557 9 6 0.014190591 0.014311570 0.023173086 10 1 -0.022009703 -0.010099102 -0.012538272 11 1 0.003000275 0.000212865 0.004701350 12 1 -0.000302339 0.000466801 0.002413671 13 6 0.005197275 0.003018185 -0.000762628 14 1 0.011705122 0.003838753 0.005302092 15 1 0.000912302 -0.000519843 -0.000006883 16 6 0.005174891 0.000956945 0.002475018 17 1 0.012392218 -0.002534559 -0.000577231 18 1 -0.000087468 0.000142527 0.001105185 19 6 -0.001539126 -0.000445719 -0.003216173 20 1 0.000377155 -0.000564273 -0.000191845 21 8 -0.007613781 -0.000265262 -0.002239109 22 8 -0.008605464 -0.000566994 -0.007529587 23 1 -0.000437458 0.000474885 0.001043960 ------------------------------------------------------------------- Cartesian Forces: Max 0.023173086 RMS 0.007100419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019974429 RMS 0.003760333 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00797 0.00700 0.00902 0.01034 0.01287 Eigenvalues --- 0.01318 0.01881 0.02263 0.02316 0.02743 Eigenvalues --- 0.02889 0.03148 0.03567 0.04038 0.04269 Eigenvalues --- 0.05036 0.05462 0.05542 0.06307 0.06936 Eigenvalues --- 0.07157 0.07904 0.08496 0.08909 0.09065 Eigenvalues --- 0.09937 0.10922 0.11167 0.11355 0.11995 Eigenvalues --- 0.12575 0.14075 0.14625 0.16077 0.17787 Eigenvalues --- 0.18012 0.19702 0.21864 0.22372 0.24517 Eigenvalues --- 0.24921 0.26555 0.26937 0.28557 0.28675 Eigenvalues --- 0.31305 0.31745 0.32148 0.33025 0.33193 Eigenvalues --- 0.34301 0.34794 0.34998 0.35146 0.35853 Eigenvalues --- 0.35923 0.36935 0.42419 0.44721 0.46847 Eigenvalues --- 0.50595 0.60102 1.19015 Eigenvectors required to have negative eigenvalues: D56 D51 D59 D57 D58 1 -0.30702 0.26062 0.19646 0.19122 0.18248 D50 D68 D67 D66 D34 1 0.17566 0.17428 0.17373 0.16571 -0.15335 RFO step: Lambda0=6.511421932D-03 Lambda=-2.08679741D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.06117018 RMS(Int)= 0.00301363 Iteration 2 RMS(Cart)= 0.00365878 RMS(Int)= 0.00089921 Iteration 3 RMS(Cart)= 0.00001196 RMS(Int)= 0.00089916 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82934 0.00103 0.00000 0.00178 0.00162 2.83096 R2 2.53751 -0.00216 0.00000 0.00248 0.00288 2.54039 R3 2.05212 -0.00034 0.00000 0.00004 0.00004 2.05216 R4 2.06750 -0.00045 0.00000 0.00130 0.00130 2.06880 R5 2.92022 -0.00516 0.00000 -0.00920 -0.00964 2.91058 R6 2.82611 0.00026 0.00000 0.00948 0.00996 2.83607 R7 2.97238 0.00948 0.00000 -0.00759 -0.00784 2.96454 R8 2.06393 0.00002 0.00000 0.00092 0.00092 2.06485 R9 2.94104 0.00217 0.00000 -0.00206 -0.00240 2.93865 R10 2.05240 -0.00010 0.00000 -0.00022 -0.00022 2.05218 R11 2.05434 0.00877 0.00000 0.01428 0.01363 2.06797 R12 2.91704 0.00091 0.00000 0.01041 0.00886 2.92590 R13 2.68150 0.00540 0.00000 -0.01944 -0.01964 2.66186 R14 3.65947 0.01997 0.00000 0.18549 0.18592 3.84539 R15 2.07013 0.00187 0.00000 0.00403 0.00510 2.07523 R16 2.66246 0.00561 0.00000 -0.00238 -0.00234 2.66012 R17 3.54263 0.01214 0.00000 0.13790 0.13809 3.68072 R18 2.08917 -0.00229 0.00000 -0.01023 -0.01139 2.07778 R19 2.06223 0.00060 0.00000 0.00090 0.00090 2.06312 R20 2.93083 -0.00035 0.00000 0.00046 0.00120 2.93204 R21 2.07269 0.00313 0.00000 -0.00416 -0.00340 2.06929 R22 2.06302 0.00019 0.00000 0.00085 0.00085 2.06387 R23 2.07865 -0.00023 0.00000 -0.00024 -0.00024 2.07841 R24 2.66745 -0.00112 0.00000 0.00925 0.00942 2.67687 R25 2.67018 0.00071 0.00000 -0.00630 -0.00593 2.66425 R26 2.08043 -0.00009 0.00000 -0.00034 -0.00034 2.08009 A1 1.99806 0.00081 0.00000 0.00137 -0.00004 1.99802 A2 2.11211 0.00055 0.00000 -0.00268 -0.00377 2.10833 A3 2.15822 -0.00082 0.00000 0.01548 0.01456 2.17279 A4 1.99088 -0.00021 0.00000 -0.01063 -0.01111 1.97977 A5 1.98105 -0.00044 0.00000 -0.03609 -0.03651 1.94454 A6 1.92665 0.00039 0.00000 -0.00172 -0.00219 1.92446 A7 1.91146 0.00319 0.00000 0.01396 0.01602 1.92748 A8 2.02152 -0.00001 0.00000 -0.03162 -0.03322 1.98831 A9 1.98696 -0.00318 0.00000 -0.02078 -0.02168 1.96528 A10 1.86009 -0.00182 0.00000 0.04771 0.04782 1.90791 A11 1.70208 0.00522 0.00000 0.01742 0.01551 1.71760 A12 1.94934 -0.00217 0.00000 -0.01059 -0.01109 1.93826 A13 2.00189 -0.00014 0.00000 0.00306 0.00336 2.00525 A14 2.14163 0.00167 0.00000 0.00394 0.00366 2.14529 A15 2.12203 -0.00095 0.00000 -0.00355 -0.00368 2.11835 A16 2.05416 -0.00556 0.00000 -0.02151 -0.02304 2.03111 A17 1.91426 0.00110 0.00000 -0.00116 0.00012 1.91438 A18 1.82507 0.00229 0.00000 0.00857 0.00865 1.83372 A19 1.70369 0.00334 0.00000 0.02817 0.02395 1.72764 A20 1.89833 0.00032 0.00000 -0.01048 -0.01118 1.88715 A21 1.69395 -0.00054 0.00000 0.05315 0.05368 1.74763 A22 1.91619 0.01157 0.00000 0.03962 0.04036 1.95655 A23 2.10384 -0.00186 0.00000 -0.02845 -0.02946 2.07438 A24 1.85345 -0.00404 0.00000 -0.00933 -0.00945 1.84400 A25 1.98736 -0.00278 0.00000 -0.03064 -0.03281 1.95455 A26 1.77127 0.00077 0.00000 -0.09749 -0.09688 1.67439 A27 1.83292 -0.00205 0.00000 0.00689 0.00604 1.83896 A28 1.96242 0.00144 0.00000 0.00001 0.00069 1.96310 A29 1.92233 0.00007 0.00000 0.00802 0.00682 1.92915 A30 1.90552 -0.00010 0.00000 -0.01233 -0.01204 1.89347 A31 1.86403 0.00177 0.00000 -0.01221 -0.01139 1.85264 A32 1.96887 -0.00117 0.00000 0.00838 0.00848 1.97735 A33 1.78156 0.00336 0.00000 0.03059 0.02770 1.80926 A34 1.90082 0.00046 0.00000 -0.00242 -0.00422 1.89661 A35 1.80810 -0.00002 0.00000 0.03017 0.02951 1.83761 A36 1.97955 -0.00208 0.00000 -0.02239 -0.02146 1.95809 A37 1.88937 -0.00173 0.00000 -0.01022 -0.00827 1.88109 A38 1.96957 0.00088 0.00000 0.00387 0.00362 1.97319 A39 1.90771 0.00240 0.00000 0.00333 0.00314 1.91086 A40 1.79810 0.00380 0.00000 -0.06640 -0.06783 1.73027 A41 1.92837 0.00013 0.00000 0.00058 0.00052 1.92889 A42 1.90960 0.00049 0.00000 0.00130 0.00131 1.91091 A43 1.91655 -0.00039 0.00000 -0.00451 -0.00452 1.91203 A44 1.89635 -0.00025 0.00000 0.00270 0.00249 1.89884 A45 1.89995 0.00013 0.00000 -0.00480 -0.00464 1.89531 A46 1.91283 -0.00012 0.00000 0.00484 0.00493 1.91777 A47 1.92764 -0.00082 0.00000 -0.00879 -0.00987 1.91777 A48 1.91771 0.00282 0.00000 0.00178 0.00126 1.91896 D1 -3.10789 0.00016 0.00000 -0.04331 -0.04288 3.13241 D2 0.94798 0.00018 0.00000 0.00107 0.00051 0.94849 D3 -0.14381 0.00328 0.00000 0.04249 0.04228 -0.10153 D4 -2.37113 0.00330 0.00000 0.08687 0.08567 -2.28546 D5 -0.01018 0.00185 0.00000 0.05313 0.05257 0.04239 D6 2.93335 0.00497 0.00000 0.07186 0.07169 3.00504 D7 -2.96894 -0.00152 0.00000 -0.03308 -0.03400 -3.00294 D8 -0.02541 0.00159 0.00000 -0.01436 -0.01488 -0.04029 D9 -0.91279 0.00095 0.00000 -0.08703 -0.08586 -0.99865 D10 -2.92086 0.00273 0.00000 -0.08917 -0.08916 -3.01003 D11 1.29610 0.00092 0.00000 -0.10057 -0.10001 1.19608 D12 3.11014 0.00126 0.00000 -0.04056 -0.04005 3.07009 D13 1.10207 0.00304 0.00000 -0.04271 -0.04336 1.05871 D14 -0.96415 0.00123 0.00000 -0.05411 -0.05421 -1.01836 D15 0.98393 0.00463 0.00000 -0.01533 -0.01599 0.96795 D16 -1.96206 0.00122 0.00000 -0.03475 -0.03568 -1.99774 D17 3.08735 0.00469 0.00000 0.03596 0.03548 3.12283 D18 0.14136 0.00129 0.00000 0.01654 0.01578 0.15714 D19 -0.90051 -0.00189 0.00000 -0.03376 -0.03252 -0.93303 D20 2.43669 -0.00530 0.00000 -0.05318 -0.05222 2.38447 D21 -0.94750 0.00199 0.00000 -0.03977 -0.03985 -0.98735 D22 -3.14052 0.00424 0.00000 -0.03047 -0.02938 3.11328 D23 1.07368 0.00371 0.00000 -0.03500 -0.03535 1.03833 D24 3.13665 0.00120 0.00000 -0.04078 -0.04159 3.09506 D25 0.94362 0.00345 0.00000 -0.03148 -0.03112 0.91250 D26 -1.12536 0.00291 0.00000 -0.03602 -0.03709 -1.16245 D27 1.12330 0.00202 0.00000 -0.04985 -0.05090 1.07240 D28 -1.06972 0.00427 0.00000 -0.04055 -0.04043 -1.11015 D29 -3.13870 0.00374 0.00000 -0.04509 -0.04640 3.09808 D30 2.84612 0.00373 0.00000 -0.06147 -0.06174 2.78438 D31 -1.36701 0.00311 0.00000 -0.07207 -0.07218 -1.43919 D32 0.84500 0.00271 0.00000 -0.05462 -0.05487 0.79013 D33 0.83435 -0.00169 0.00000 -0.07974 -0.08070 0.75365 D34 2.90441 -0.00230 0.00000 -0.09035 -0.09114 2.81327 D35 -1.16677 -0.00270 0.00000 -0.07290 -0.07383 -1.24060 D36 -1.10706 -0.00151 0.00000 -0.13819 -0.13824 -1.24531 D37 0.96299 -0.00213 0.00000 -0.14879 -0.14868 0.81431 D38 -3.10818 -0.00253 0.00000 -0.13134 -0.13137 3.04363 D39 1.45408 -0.00287 0.00000 0.08843 0.08703 1.54111 D40 -2.74687 -0.00286 0.00000 0.08375 0.08254 -2.66433 D41 -2.04568 0.00946 0.00000 0.07746 0.07909 -1.96659 D42 -0.11612 0.00791 0.00000 0.12199 0.12280 0.00668 D43 2.17625 -0.00209 0.00000 0.04138 0.04263 2.21888 D44 2.10884 0.00977 0.00000 0.08591 0.08678 2.19562 D45 -2.24479 0.00822 0.00000 0.13043 0.13048 -2.11430 D46 0.04758 -0.00178 0.00000 0.04982 0.05031 0.09790 D47 -2.30303 0.00526 0.00000 -0.03594 -0.03501 -2.33804 D48 -0.08505 0.00062 0.00000 -0.05730 -0.05743 -0.14249 D49 0.16161 -0.00492 0.00000 -0.12891 -0.12812 0.03349 D50 0.78976 -0.00719 0.00000 0.02864 0.02909 0.81885 D51 -1.24716 -0.00639 0.00000 0.01561 0.01802 -1.22913 D52 2.80263 0.00481 0.00000 0.09261 0.09264 2.89527 D53 -2.04304 -0.00189 0.00000 -0.02693 -0.02641 -2.06945 D54 0.00635 0.00218 0.00000 -0.02413 -0.02419 -0.01784 D55 2.36259 -0.00648 0.00000 -0.09828 -0.09729 2.26530 D56 -0.34354 0.00376 0.00000 -0.07991 -0.07891 -0.42246 D57 -0.37083 -0.00048 0.00000 0.08424 0.08441 -0.28642 D58 -2.47882 -0.00097 0.00000 0.08674 0.08648 -2.39234 D59 1.67056 -0.00056 0.00000 0.09109 0.08982 1.76038 D60 0.03654 -0.00204 0.00000 0.09841 0.09804 0.13458 D61 1.99134 -0.00271 0.00000 0.12729 0.12620 2.11753 D62 -2.17806 -0.00032 0.00000 0.12689 0.12673 -2.05133 D63 -1.94475 -0.00062 0.00000 0.09291 0.09374 -1.85101 D64 0.01005 -0.00128 0.00000 0.12179 0.12190 0.13195 D65 2.12383 0.00110 0.00000 0.12139 0.12243 2.24627 D66 2.24493 -0.00098 0.00000 0.11124 0.11113 2.35606 D67 -2.08345 -0.00164 0.00000 0.14012 0.13928 -1.94417 D68 0.03033 0.00075 0.00000 0.13972 0.13982 0.17015 D69 0.46409 0.00480 0.00000 0.09905 0.09799 0.56207 D70 -1.55213 0.00502 0.00000 0.09163 0.09215 -1.45999 D71 2.57940 0.00354 0.00000 0.09129 0.09101 2.67040 D72 -2.00235 -0.00002 0.00000 0.04130 0.04135 -1.96100 D73 0.09274 0.00051 0.00000 0.04494 0.04484 0.13758 D74 2.17492 0.00030 0.00000 0.04956 0.04953 2.22445 D75 2.04736 -0.00158 0.00000 -0.00756 -0.00749 2.03987 D76 -0.05936 -0.00188 0.00000 -0.01069 -0.01044 -0.06980 D77 -2.13346 -0.00182 0.00000 -0.00929 -0.00917 -2.14263 Item Value Threshold Converged? Maximum Force 0.019974 0.000450 NO RMS Force 0.003760 0.000300 NO Maximum Displacement 0.290947 0.001800 NO RMS Displacement 0.062073 0.001200 NO Predicted change in Energy=-9.026031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065254 -0.651501 1.591244 2 6 0 1.112662 -1.270157 0.227696 3 6 0 1.172799 1.326504 0.237039 4 6 0 1.126271 0.691421 1.596029 5 1 0 0.902148 -1.262835 2.473835 6 1 0 0.979213 1.285641 2.493026 7 6 0 -0.027486 -0.687559 -0.697040 8 1 0 0.179557 -1.127623 -1.677353 9 6 0 -0.049478 0.859073 -0.628163 10 1 0 0.133047 1.433082 -1.546405 11 1 0 1.203421 2.418524 0.259120 12 1 0 1.071071 -2.364006 0.244238 13 6 0 2.312987 0.753519 -0.651716 14 1 0 2.025651 0.994339 -1.685339 15 1 0 3.278434 1.218776 -0.443428 16 6 0 2.346274 -0.795138 -0.562751 17 1 0 2.210864 -1.191161 -1.574628 18 1 0 3.278337 -1.179495 -0.142842 19 6 0 -2.015101 0.025039 0.246021 20 1 0 -2.161406 -0.066777 1.332220 21 8 0 -1.302386 -1.091871 -0.255113 22 8 0 -1.279677 1.195269 -0.032232 23 1 0 -2.994148 0.070222 -0.255027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498081 0.000000 3 C 2.399571 2.597374 0.000000 4 C 1.344316 2.391717 1.500783 0.000000 5 H 1.085956 2.255994 3.432373 2.154041 0.000000 6 H 2.138488 3.417840 2.264646 1.085968 2.549713 7 C 2.536065 1.579397 2.523814 2.913916 3.354044 8 H 3.419777 2.126079 3.267134 3.862670 4.215778 9 C 2.906928 2.572292 1.568767 2.521414 3.876916 10 H 3.880636 3.378547 2.067152 3.378084 4.901206 11 H 3.349432 3.689931 1.092672 2.185443 4.306754 12 H 2.178792 1.094764 3.691919 3.341560 2.492432 13 C 2.926053 2.511854 1.555064 2.542540 3.978093 14 H 3.790402 3.101805 2.129138 3.415848 4.863725 15 H 3.540620 3.366863 2.215477 3.011527 4.507278 16 C 2.510246 1.540211 2.553051 2.891124 3.394863 17 H 3.409751 2.112027 3.270834 3.843634 4.255341 18 H 2.860694 2.199015 3.295092 3.339968 3.535565 19 C 3.428690 3.385376 3.443341 3.483505 3.890002 20 H 3.289427 3.658909 3.775920 3.384270 3.481265 21 O 3.034580 2.469280 3.495324 3.536274 3.512315 22 O 3.397784 3.445167 2.470702 2.948505 4.133160 23 H 4.517560 4.346898 4.379934 4.559622 4.940127 6 7 8 9 10 6 H 0.000000 7 C 3.883746 0.000000 8 H 4.884195 1.094321 0.000000 9 C 3.313909 1.548320 2.258366 0.000000 10 H 4.129739 2.290046 2.564473 1.098167 0.000000 11 H 2.514762 3.475216 4.168139 2.188360 2.318775 12 H 4.287821 2.214341 2.452744 3.522066 4.301647 13 C 3.457096 2.748922 3.023598 2.364939 2.452430 14 H 4.317248 2.832117 2.812623 2.332827 1.947755 15 H 3.730101 3.824596 4.078136 3.352389 3.340051 16 C 3.941608 2.379988 2.459176 2.912099 3.291035 17 H 4.919078 2.456417 2.034894 3.195059 3.347353 18 H 4.279097 3.387861 3.458302 3.932639 4.323008 19 C 3.950198 2.312525 3.137598 2.307267 3.132079 20 H 3.611093 3.009465 3.957655 3.026638 3.974993 21 O 4.290749 1.408594 2.054313 2.348430 3.178567 22 O 3.389348 2.356904 3.198690 1.407676 2.084482 23 H 4.981630 3.093653 3.678349 3.071253 3.647519 11 12 13 14 15 11 H 0.000000 12 H 4.784384 0.000000 13 C 2.198409 3.473334 0.000000 14 H 2.546623 3.989106 1.099514 0.000000 15 H 2.497728 4.263996 1.091758 1.778252 0.000000 16 C 3.508448 2.176860 1.551567 2.136640 2.222388 17 H 4.172218 2.446010 2.154989 2.196126 2.868296 18 H 4.172840 2.534742 2.219774 2.945178 2.417035 19 C 4.010963 3.902819 4.479839 4.582289 5.470088 20 H 4.318602 4.112162 4.962769 5.269068 5.864932 21 O 4.343544 2.738791 4.078440 4.180149 5.134049 22 O 2.783346 4.274447 3.672348 3.701126 4.576681 23 H 4.837195 4.764530 5.365625 5.300771 6.379651 16 17 18 19 20 16 C 0.000000 17 H 1.095019 0.000000 18 H 1.092152 1.785959 0.000000 19 C 4.510919 4.759484 5.442665 0.000000 20 H 4.943744 5.369427 5.744976 1.099847 0.000000 21 O 3.673610 3.754184 4.582936 1.416540 2.075659 22 O 4.170215 4.500879 5.140743 1.409862 2.057166 23 H 5.418824 5.515848 6.396753 1.100738 1.797660 21 22 23 21 O 0.000000 22 O 2.298087 0.000000 23 H 2.052443 2.062712 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680195 -0.564052 1.573261 2 6 0 0.747803 -1.273770 0.255696 3 6 0 0.761702 1.318086 0.087039 4 6 0 0.717295 0.776926 1.486154 5 1 0 0.522026 -1.116305 2.494835 6 1 0 0.553640 1.428470 2.339404 7 6 0 -0.396251 -0.776788 -0.713140 8 1 0 -0.174800 -1.279185 -1.659763 9 6 0 -0.446200 0.770270 -0.750755 10 1 0 -0.267711 1.283201 -1.705225 11 1 0 0.772755 2.409426 0.034249 12 1 0 0.725555 -2.364486 0.347083 13 6 0 1.917873 0.706363 -0.753967 14 1 0 1.633289 0.870483 -1.803256 15 1 0 2.873467 1.202299 -0.572795 16 6 0 1.978086 -0.831688 -0.558684 17 1 0 1.856575 -1.298551 -1.541710 18 1 0 2.913977 -1.169325 -0.108236 19 6 0 -2.402544 -0.037504 0.167778 20 1 0 -2.554527 -0.057283 1.256894 21 8 0 -1.666717 -1.172987 -0.251535 22 8 0 -1.686179 1.124086 -0.186114 23 1 0 -3.378833 -0.044604 -0.340585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9956298 1.1741033 1.0786099 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.4468959509 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.48D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.012069 -0.013052 -0.001404 Ang= 2.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.586236404 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0090 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 -0.002732970 0.005038376 -0.002182517 2 6 -0.000568759 0.005597748 -0.009376997 3 6 0.002387282 -0.006712766 -0.006422871 4 6 -0.007084998 -0.004632206 0.000838403 5 1 0.002483013 0.001137974 0.000921838 6 1 0.004034789 0.000829424 0.000064388 7 6 0.001796189 -0.011376429 0.013443291 8 1 -0.007460661 0.005332841 -0.005247402 9 6 0.014273695 0.009490507 0.017382333 10 1 -0.015098603 -0.009362156 -0.007647541 11 1 -0.000165604 -0.000107354 0.001499438 12 1 -0.003663113 0.001479372 -0.000305697 13 6 0.005276054 0.000356060 -0.001229356 14 1 0.009519877 0.005700442 0.001198535 15 1 0.000726249 -0.001254748 0.000879513 16 6 0.004887788 0.002389974 0.000958606 17 1 0.009816934 -0.003778062 -0.000228338 18 1 0.000324075 0.000519088 0.000195978 19 6 -0.002785337 -0.002696810 -0.001312243 20 1 0.000628504 -0.000675559 0.000020430 21 8 -0.010395071 0.001879388 -0.000447191 22 8 -0.006199275 0.000389504 -0.003653500 23 1 -0.000000058 0.000455392 0.000650899 ------------------------------------------------------------------- Cartesian Forces: Max 0.017382333 RMS 0.005698215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010191689 RMS 0.003050117 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00200 0.00158 0.00901 0.01037 0.01288 Eigenvalues --- 0.01409 0.01925 0.02249 0.02426 0.02736 Eigenvalues --- 0.02836 0.03122 0.03545 0.04022 0.04257 Eigenvalues --- 0.05019 0.05448 0.05527 0.06282 0.06922 Eigenvalues --- 0.07132 0.07902 0.08459 0.08872 0.08969 Eigenvalues --- 0.09896 0.10860 0.11132 0.11279 0.11941 Eigenvalues --- 0.12526 0.14057 0.14543 0.15973 0.17664 Eigenvalues --- 0.17944 0.19671 0.21820 0.22345 0.24464 Eigenvalues --- 0.24878 0.26494 0.26879 0.28389 0.28506 Eigenvalues --- 0.31366 0.31792 0.32143 0.32997 0.33182 Eigenvalues --- 0.34299 0.34799 0.34997 0.35140 0.35845 Eigenvalues --- 0.35916 0.36855 0.42364 0.44638 0.46635 Eigenvalues --- 0.50374 0.59511 1.17639 Eigenvectors required to have negative eigenvalues: D56 D51 D68 D65 D67 1 -0.24884 0.21873 0.20391 0.19537 0.18801 D66 D64 D63 D62 D31 1 0.18580 0.17947 0.17726 0.17140 -0.16588 RFO step: Lambda0=7.075546573D-03 Lambda=-2.07527804D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.06094666 RMS(Int)= 0.00342858 Iteration 2 RMS(Cart)= 0.00370465 RMS(Int)= 0.00127181 Iteration 3 RMS(Cart)= 0.00001691 RMS(Int)= 0.00127174 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00127174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83096 0.00228 0.00000 0.01419 0.01484 2.84580 R2 2.54039 -0.00772 0.00000 -0.01132 -0.01041 2.52998 R3 2.05216 -0.00026 0.00000 -0.00032 -0.00032 2.05184 R4 2.06880 -0.00134 0.00000 -0.00273 -0.00273 2.06607 R5 2.91058 -0.00037 0.00000 0.02968 0.02921 2.93979 R6 2.83607 -0.00474 0.00000 0.00264 0.00274 2.83881 R7 2.96454 -0.00227 0.00000 0.00718 0.00695 2.97149 R8 2.06485 -0.00008 0.00000 0.00062 0.00062 2.06547 R9 2.93865 0.00223 0.00000 0.00624 0.00618 2.94483 R10 2.05218 -0.00004 0.00000 -0.00119 -0.00119 2.05099 R11 2.06797 0.00466 0.00000 0.00131 0.00054 2.06851 R12 2.92590 0.00278 0.00000 0.00737 0.00524 2.93114 R13 2.66186 0.00848 0.00000 0.03437 0.03428 2.69613 R14 3.84539 0.01019 0.00000 0.21928 0.22077 4.06616 R15 2.07523 0.00212 0.00000 -0.00537 -0.00525 2.06998 R16 2.66012 0.00609 0.00000 0.00541 0.00525 2.66537 R17 3.68072 0.00978 0.00000 0.05285 0.05161 3.73233 R18 2.07778 -0.00003 0.00000 0.00551 0.00442 2.08220 R19 2.06312 0.00028 0.00000 -0.00063 -0.00063 2.06249 R20 2.93204 -0.00228 0.00000 0.00734 0.00816 2.94020 R21 2.06929 -0.00007 0.00000 -0.00353 -0.00222 2.06707 R22 2.06387 0.00017 0.00000 -0.00206 -0.00206 2.06181 R23 2.07841 -0.00001 0.00000 0.00086 0.00086 2.07927 R24 2.67687 -0.00184 0.00000 -0.01297 -0.01259 2.66428 R25 2.66425 0.00264 0.00000 0.01585 0.01614 2.68039 R26 2.08009 -0.00028 0.00000 -0.00224 -0.00224 2.07786 A1 1.99802 0.00212 0.00000 -0.00266 -0.00257 1.99544 A2 2.10833 0.00073 0.00000 0.01330 0.01320 2.12154 A3 2.17279 -0.00274 0.00000 -0.00995 -0.00994 2.16284 A4 1.97977 -0.00175 0.00000 -0.01274 -0.01276 1.96701 A5 1.94454 0.00072 0.00000 -0.02933 -0.03094 1.91360 A6 1.92446 0.00058 0.00000 0.00110 0.00154 1.92600 A7 1.92748 -0.00597 0.00000 -0.04871 -0.04765 1.87983 A8 1.98831 0.00047 0.00000 0.00639 0.00575 1.99406 A9 1.96528 0.00270 0.00000 0.04318 0.04286 2.00814 A10 1.90791 0.00229 0.00000 0.00172 0.00148 1.90939 A11 1.71760 0.00426 0.00000 0.00524 0.00421 1.72181 A12 1.93826 -0.00339 0.00000 -0.01041 -0.00997 1.92829 A13 2.00525 -0.00416 0.00000 -0.01240 -0.01303 1.99222 A14 2.14529 0.00293 0.00000 0.01088 0.01078 2.15607 A15 2.11835 0.00124 0.00000 0.00850 0.00844 2.12679 A16 2.03111 -0.00780 0.00000 -0.03182 -0.03469 1.99642 A17 1.91438 0.00136 0.00000 -0.03596 -0.03417 1.88021 A18 1.83372 0.00034 0.00000 -0.01305 -0.01527 1.81845 A19 1.72764 0.00347 0.00000 0.00609 -0.00081 1.72683 A20 1.88715 0.00002 0.00000 -0.00148 -0.00324 1.88391 A21 1.74763 0.00029 0.00000 0.04826 0.04923 1.79686 A22 1.95655 0.00597 0.00000 0.02970 0.03090 1.98745 A23 2.07438 -0.00098 0.00000 -0.05469 -0.05515 2.01923 A24 1.84400 -0.00309 0.00000 -0.00114 -0.00110 1.84289 A25 1.95455 -0.00118 0.00000 -0.01415 -0.01679 1.93776 A26 1.67439 0.00219 0.00000 -0.04760 -0.04800 1.62639 A27 1.83896 -0.00010 0.00000 -0.00952 -0.00962 1.82934 A28 1.96310 -0.00089 0.00000 0.00919 0.01080 1.97391 A29 1.92915 -0.00012 0.00000 -0.01492 -0.01744 1.91171 A30 1.89347 0.00118 0.00000 -0.00989 -0.01082 1.88266 A31 1.85264 -0.00169 0.00000 0.01232 0.01381 1.86644 A32 1.97735 0.00148 0.00000 0.01152 0.01196 1.98930 A33 1.80926 -0.00189 0.00000 0.03028 0.03038 1.83964 A34 1.89661 -0.00460 0.00000 -0.01776 -0.02015 1.87646 A35 1.83761 -0.00388 0.00000 0.00954 0.00920 1.84681 A36 1.95809 0.00491 0.00000 -0.01612 -0.01544 1.94265 A37 1.88109 0.00403 0.00000 0.03565 0.03815 1.91925 A38 1.97319 0.00011 0.00000 -0.00468 -0.00580 1.96739 A39 1.91086 -0.00084 0.00000 -0.00343 -0.00352 1.90734 A40 1.73027 -0.00435 0.00000 -0.09764 -0.09943 1.63084 A41 1.92889 -0.00008 0.00000 0.00820 0.00839 1.93728 A42 1.91091 0.00107 0.00000 -0.00206 -0.00178 1.90913 A43 1.91203 0.00003 0.00000 0.00192 0.00189 1.91393 A44 1.89884 -0.00065 0.00000 -0.00408 -0.00484 1.89400 A45 1.89531 0.00025 0.00000 0.00001 0.00017 1.89548 A46 1.91777 -0.00064 0.00000 -0.00405 -0.00396 1.91381 A47 1.91777 0.00049 0.00000 0.00047 -0.00112 1.91665 A48 1.91896 0.00272 0.00000 0.00288 0.00113 1.92010 D1 3.13241 0.00206 0.00000 0.00811 0.00767 3.14008 D2 0.94849 0.00206 0.00000 0.04027 0.03894 0.98743 D3 -0.10153 0.00307 0.00000 0.01533 0.01527 -0.08626 D4 -2.28546 0.00308 0.00000 0.04748 0.04654 -2.23891 D5 0.04239 0.00203 0.00000 -0.01276 -0.01320 0.02919 D6 3.00504 0.00218 0.00000 0.03121 0.03124 3.03629 D7 -3.00294 0.00075 0.00000 -0.02170 -0.02242 -3.02536 D8 -0.04029 0.00089 0.00000 0.02227 0.02202 -0.01827 D9 -0.99865 -0.00206 0.00000 -0.10618 -0.10509 -1.10374 D10 -3.01003 -0.00262 0.00000 -0.14385 -0.14419 3.12896 D11 1.19608 -0.00186 0.00000 -0.13692 -0.13727 1.05882 D12 3.07009 -0.00076 0.00000 -0.06812 -0.06726 3.00283 D13 1.05871 -0.00132 0.00000 -0.10579 -0.10636 0.95235 D14 -1.01836 -0.00056 0.00000 -0.09886 -0.09944 -1.11780 D15 0.96795 0.00063 0.00000 0.02049 0.01965 0.98759 D16 -1.99774 0.00029 0.00000 -0.02305 -0.02428 -2.02203 D17 3.12283 -0.00064 0.00000 -0.01041 -0.01027 3.11257 D18 0.15714 -0.00099 0.00000 -0.05394 -0.05419 0.10295 D19 -0.93303 -0.00258 0.00000 0.01864 0.02030 -0.91273 D20 2.38447 -0.00293 0.00000 -0.02489 -0.02363 2.36084 D21 -0.98735 -0.00047 0.00000 -0.07443 -0.07416 -1.06151 D22 3.11328 0.00049 0.00000 -0.03657 -0.03530 3.07797 D23 1.03833 -0.00087 0.00000 -0.06001 -0.05981 0.97851 D24 3.09506 0.00150 0.00000 -0.04948 -0.05013 3.04493 D25 0.91250 0.00246 0.00000 -0.01162 -0.01127 0.90123 D26 -1.16245 0.00110 0.00000 -0.03505 -0.03578 -1.19823 D27 1.07240 0.00253 0.00000 -0.04091 -0.04149 1.03092 D28 -1.11015 0.00349 0.00000 -0.00305 -0.00263 -1.11278 D29 3.09808 0.00214 0.00000 -0.02648 -0.02714 3.07094 D30 2.78438 -0.00100 0.00000 -0.08528 -0.08536 2.69902 D31 -1.43919 -0.00011 0.00000 -0.09817 -0.09864 -1.53783 D32 0.79013 0.00108 0.00000 -0.08755 -0.08831 0.70182 D33 0.75365 0.00254 0.00000 -0.04836 -0.04870 0.70495 D34 2.81327 0.00343 0.00000 -0.06125 -0.06198 2.75129 D35 -1.24060 0.00461 0.00000 -0.05062 -0.05165 -1.29225 D36 -1.24531 -0.00098 0.00000 -0.04934 -0.04903 -1.29434 D37 0.81431 -0.00008 0.00000 -0.06223 -0.06231 0.75200 D38 3.04363 0.00110 0.00000 -0.05160 -0.05198 2.99165 D39 1.54111 -0.00114 0.00000 0.10184 0.10153 1.64264 D40 -2.66433 -0.00499 0.00000 0.03543 0.03629 -2.62803 D41 -1.96659 0.00250 0.00000 0.05541 0.05850 -1.90808 D42 0.00668 0.00230 0.00000 0.08407 0.08642 0.09310 D43 2.21888 -0.00283 0.00000 0.02200 0.02451 2.24338 D44 2.19562 0.00534 0.00000 0.13079 0.13128 2.32690 D45 -2.11430 0.00515 0.00000 0.15944 0.15920 -1.95510 D46 0.09790 0.00001 0.00000 0.09738 0.09729 0.19518 D47 -2.33804 0.00726 0.00000 -0.03322 -0.03312 -2.37115 D48 -0.14249 -0.00120 0.00000 -0.10137 -0.10169 -0.24418 D49 0.03349 -0.00617 0.00000 -0.16659 -0.16580 -0.13231 D50 0.81885 -0.00528 0.00000 -0.00428 -0.00326 0.81559 D51 -1.22913 -0.00503 0.00000 -0.01026 -0.00564 -1.23477 D52 2.89527 0.00130 0.00000 0.05117 0.05361 2.94888 D53 -2.06945 -0.00060 0.00000 -0.07329 -0.07292 -2.14238 D54 -0.01784 0.00070 0.00000 -0.06008 -0.06084 -0.07868 D55 2.26530 -0.00381 0.00000 -0.14202 -0.14278 2.12252 D56 -0.42246 0.00628 0.00000 -0.01086 -0.01104 -0.43350 D57 -0.28642 -0.00246 0.00000 0.03050 0.03084 -0.25558 D58 -2.39234 -0.00197 0.00000 0.03007 0.02892 -2.36342 D59 1.76038 -0.00341 0.00000 0.01473 0.01274 1.77312 D60 0.13458 0.00318 0.00000 0.12845 0.12705 0.26163 D61 2.11753 -0.00158 0.00000 0.14889 0.14686 2.26440 D62 -2.05133 0.00022 0.00000 0.16626 0.16553 -1.88580 D63 -1.85101 0.00426 0.00000 0.14018 0.13942 -1.71159 D64 0.13195 -0.00051 0.00000 0.16062 0.15924 0.29119 D65 2.24627 0.00129 0.00000 0.17798 0.17790 2.42417 D66 2.35606 0.00307 0.00000 0.13774 0.13665 2.49271 D67 -1.94417 -0.00170 0.00000 0.15818 0.15647 -1.78770 D68 0.17015 0.00010 0.00000 0.17554 0.17513 0.34528 D69 0.56207 -0.00650 0.00000 0.07826 0.07515 0.63722 D70 -1.45999 -0.00118 0.00000 0.07758 0.07565 -1.38434 D71 2.67040 -0.00335 0.00000 0.06281 0.06025 2.73065 D72 -1.96100 0.00061 0.00000 0.06880 0.06901 -1.89199 D73 0.13758 0.00146 0.00000 0.06870 0.06888 0.20645 D74 2.22445 0.00046 0.00000 0.06146 0.06143 2.28589 D75 2.03987 -0.00134 0.00000 0.00505 0.00497 2.04483 D76 -0.06980 -0.00150 0.00000 -0.00121 -0.00123 -0.07102 D77 -2.14263 -0.00103 0.00000 0.00360 0.00374 -2.13889 Item Value Threshold Converged? Maximum Force 0.010192 0.000450 NO RMS Force 0.003050 0.000300 NO Maximum Displacement 0.270148 0.001800 NO RMS Displacement 0.061467 0.001200 NO Predicted change in Energy=-8.033444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041734 -0.637299 1.579110 2 6 0 1.072809 -1.240012 0.199400 3 6 0 1.218233 1.329620 0.239493 4 6 0 1.138162 0.697867 1.600073 5 1 0 0.870535 -1.246377 2.461518 6 1 0 1.036972 1.292211 2.502556 7 6 0 -0.010203 -0.670808 -0.693364 8 1 0 0.206924 -1.041184 -1.700261 9 6 0 -0.048351 0.875219 -0.574062 10 1 0 0.053307 1.426801 -1.514965 11 1 0 1.268148 2.421389 0.253692 12 1 0 0.993894 -2.330388 0.213403 13 6 0 2.319491 0.745515 -0.695636 14 1 0 1.959118 0.949260 -1.716763 15 1 0 3.286594 1.237394 -0.577442 16 6 0 2.372714 -0.801020 -0.533841 17 1 0 2.337330 -1.280757 -1.516236 18 1 0 3.262314 -1.138542 0.000114 19 6 0 -2.027721 -0.009522 0.244430 20 1 0 -2.171337 -0.186899 1.320801 21 8 0 -1.334584 -1.080406 -0.356004 22 8 0 -1.271993 1.176445 0.059451 23 1 0 -3.005782 0.094779 -0.247034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505931 0.000000 3 C 2.386314 2.574056 0.000000 4 C 1.338808 2.391973 1.502233 0.000000 5 H 1.085785 2.271153 3.419657 2.143314 0.000000 6 H 2.139107 3.423151 2.270618 1.085337 2.544369 7 C 2.504363 1.514575 2.526062 2.907210 3.325697 8 H 3.407977 2.097141 3.225849 3.844959 4.219347 9 C 2.848183 2.515838 1.572446 2.483170 3.815792 10 H 3.848480 3.330213 2.108227 3.378124 4.860675 11 H 3.341193 3.667010 1.093002 2.190929 4.299430 12 H 2.175775 1.093318 3.666969 3.333766 2.498864 13 C 2.952847 2.509506 1.558337 2.582265 4.004339 14 H 3.771145 3.041403 2.126152 3.426159 4.843951 15 H 3.633812 3.412018 2.225760 3.106192 4.608877 16 C 2.502573 1.555670 2.543717 2.885199 3.380394 17 H 3.416690 2.131685 3.339016 3.881281 4.239717 18 H 2.770460 2.200896 3.213626 3.231763 3.433765 19 C 3.405441 3.336079 3.511345 3.515819 3.852944 20 H 3.254752 3.590414 3.867588 3.437090 3.417121 21 O 3.096433 2.475780 3.560859 3.619802 3.581693 22 O 3.309435 3.370007 2.501420 2.900242 4.028700 23 H 4.500347 4.314611 4.427622 4.576876 4.915362 6 7 8 9 10 6 H 0.000000 7 C 3.894088 0.000000 8 H 4.878255 1.094606 0.000000 9 C 3.288979 1.551093 2.237429 0.000000 10 H 4.138380 2.253669 2.479693 1.095389 0.000000 11 H 2.527029 3.477468 4.115038 2.192940 2.364993 12 H 4.285475 2.141178 2.437925 3.461544 4.241277 13 C 3.488863 2.726436 2.943553 2.374506 2.504205 14 H 4.332507 2.747761 2.651853 2.311099 1.975065 15 H 3.814472 3.810978 3.992119 3.354555 3.371790 16 C 3.922438 2.391798 2.471611 2.944987 3.362356 17 H 4.945885 2.561263 2.151718 3.350731 3.542264 18 H 4.137985 3.377729 3.498023 3.917322 4.378832 19 C 4.023181 2.321021 3.136844 2.317457 3.080451 20 H 3.725259 2.993581 3.938622 3.037379 3.949005 21 O 4.407374 1.426733 2.045682 2.350833 3.091201 22 O 3.363552 2.360336 3.194003 1.410452 2.073134 23 H 5.033681 3.123911 3.704559 3.076107 3.569308 11 12 13 14 15 11 H 0.000000 12 H 4.759855 0.000000 13 C 2.194334 3.470553 0.000000 14 H 2.554857 3.925976 1.101853 0.000000 15 H 2.483295 4.314045 1.091423 1.772926 0.000000 16 C 3.496311 2.190544 1.555885 2.152636 2.234325 17 H 4.240481 2.428620 2.186202 2.270733 2.850179 18 H 4.088289 2.571326 2.218705 3.000816 2.445247 19 C 4.095384 3.810189 4.511326 4.545375 5.520166 20 H 4.446565 3.979895 5.010285 5.251506 5.951551 21 O 4.405509 2.703421 4.098976 4.101181 5.174604 22 O 2.835477 4.178016 3.695215 3.694134 4.603267 23 H 4.891862 4.700089 5.383608 5.247901 6.403806 16 17 18 19 20 16 C 0.000000 17 H 1.093846 0.000000 18 H 1.091062 1.781891 0.000000 19 C 4.538283 4.875414 5.414688 0.000000 20 H 4.946235 5.438142 5.672248 1.100301 0.000000 21 O 3.722062 3.856065 4.611038 1.409877 2.076099 22 O 4.188825 4.641966 5.091426 1.418401 2.063621 23 H 5.460122 5.661432 6.393057 1.099554 1.798263 21 22 23 21 O 0.000000 22 O 2.295626 0.000000 23 H 2.045931 2.066388 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639618 -0.399733 1.613409 2 6 0 0.683629 -1.230395 0.358064 3 6 0 0.831003 1.308064 -0.042277 4 6 0 0.737057 0.919274 1.405728 5 1 0 0.459243 -0.848368 2.585583 6 1 0 0.627592 1.659686 2.191709 7 6 0 -0.390083 -0.823796 -0.629740 8 1 0 -0.163461 -1.361407 -1.555905 9 6 0 -0.427981 0.719722 -0.778075 10 1 0 -0.316625 1.101616 -1.798679 11 1 0 0.881775 2.386092 -0.215281 12 1 0 0.603584 -2.302230 0.558326 13 6 0 1.940816 0.572910 -0.852387 14 1 0 1.590630 0.597998 -1.896811 15 1 0 2.907167 1.078532 -0.810955 16 6 0 1.991041 -0.922826 -0.426910 17 1 0 1.964824 -1.564163 -1.312629 18 1 0 2.875069 -1.162950 0.165755 19 6 0 -2.416068 -0.012864 0.160774 20 1 0 -2.570361 -0.002881 1.250157 21 8 0 -1.718073 -1.170408 -0.240034 22 8 0 -1.657483 1.124309 -0.217708 23 1 0 -3.389180 0.004731 -0.350851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0127995 1.1661896 1.0726580 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.3968932865 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.85D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998875 0.046345 0.002598 0.009747 Ang= 5.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.590310610 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0090 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 -0.004643523 0.001258083 -0.000424408 2 6 0.015450001 -0.009173871 0.008890686 3 6 -0.007884019 -0.000588709 -0.008562055 4 6 0.001151843 -0.001400846 -0.001003831 5 1 0.002146666 -0.000364581 0.000092486 6 1 0.003055592 0.000830098 -0.000123812 7 6 -0.019293025 0.004944172 -0.004494614 8 1 -0.005488947 0.003716191 -0.003872749 9 6 0.009973182 0.006928878 0.008242148 10 1 -0.010305268 -0.004704927 -0.005913425 11 1 -0.000482308 -0.000185281 0.002401104 12 1 -0.000066700 -0.000517799 0.000924829 13 6 0.001249723 -0.004911907 -0.000087118 14 1 0.009406893 0.003820132 0.001668621 15 1 0.001177192 -0.001961382 0.002113417 16 6 -0.001981552 0.003579220 0.001564650 17 1 0.007850068 -0.000662416 -0.001378592 18 1 0.000256461 -0.000166790 0.000666283 19 6 0.001308891 0.001957509 -0.001249372 20 1 0.000718392 0.000072731 0.000132288 21 8 0.000610044 -0.001764078 -0.000131125 22 8 -0.003913486 -0.000742094 0.000004315 23 1 -0.000296120 0.000037667 0.000540275 ------------------------------------------------------------------- Cartesian Forces: Max 0.019293025 RMS 0.004955087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016081105 RMS 0.003072125 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01140 0.00695 0.01002 0.01121 0.01352 Eigenvalues --- 0.01469 0.01897 0.02255 0.02481 0.02717 Eigenvalues --- 0.02813 0.03105 0.03552 0.04072 0.04252 Eigenvalues --- 0.04978 0.05465 0.05532 0.06298 0.06907 Eigenvalues --- 0.07133 0.07901 0.08419 0.08791 0.08931 Eigenvalues --- 0.09854 0.10826 0.11086 0.11250 0.11950 Eigenvalues --- 0.12449 0.14039 0.14453 0.15907 0.17555 Eigenvalues --- 0.17857 0.19699 0.21809 0.22289 0.24273 Eigenvalues --- 0.24725 0.26433 0.26866 0.27887 0.28475 Eigenvalues --- 0.31398 0.31840 0.32128 0.32964 0.33241 Eigenvalues --- 0.34304 0.34805 0.34997 0.35122 0.35822 Eigenvalues --- 0.35906 0.36734 0.42263 0.44576 0.46380 Eigenvalues --- 0.50071 0.58833 1.16530 Eigenvectors required to have negative eigenvalues: D56 D51 D68 D67 D65 1 0.26953 -0.22021 -0.19806 -0.19782 -0.18076 D64 D57 D59 D62 D61 1 -0.18052 -0.17754 -0.16646 -0.16442 -0.16418 RFO step: Lambda0=6.885129972D-04 Lambda=-1.19754110D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.03814399 RMS(Int)= 0.00146290 Iteration 2 RMS(Cart)= 0.00163941 RMS(Int)= 0.00063730 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00063729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84580 -0.00191 0.00000 -0.00044 -0.00055 2.84525 R2 2.52998 0.00260 0.00000 -0.00568 -0.00584 2.52414 R3 2.05184 -0.00006 0.00000 -0.00008 -0.00008 2.05176 R4 2.06607 0.00053 0.00000 0.00004 0.00004 2.06611 R5 2.93979 -0.00441 0.00000 -0.01747 -0.01767 2.92212 R6 2.83881 0.00321 0.00000 0.01217 0.01213 2.85094 R7 2.97149 0.00342 0.00000 -0.04238 -0.04246 2.92903 R8 2.06547 -0.00018 0.00000 -0.00082 -0.00082 2.06465 R9 2.94483 0.00226 0.00000 0.00862 0.00855 2.95339 R10 2.05099 0.00007 0.00000 0.00106 0.00106 2.05205 R11 2.06851 0.00181 0.00000 -0.00023 -0.00026 2.06825 R12 2.93114 -0.00200 0.00000 -0.00258 -0.00390 2.92724 R13 2.69613 -0.00089 0.00000 -0.02499 -0.02512 2.67101 R14 4.06616 0.01608 0.00000 0.20656 0.20706 4.27322 R15 2.06998 0.00094 0.00000 0.01114 0.01120 2.08118 R16 2.66537 0.00228 0.00000 0.01774 0.01770 2.68307 R17 3.73233 0.00609 0.00000 0.13016 0.12994 3.86228 R18 2.08220 -0.00064 0.00000 -0.00990 -0.01032 2.07188 R19 2.06249 0.00039 0.00000 -0.00042 -0.00042 2.06207 R20 2.94020 -0.00182 0.00000 -0.01311 -0.01187 2.92833 R21 2.06707 0.00356 0.00000 -0.01181 -0.01144 2.05563 R22 2.06181 0.00059 0.00000 0.00403 0.00403 2.06584 R23 2.07927 0.00002 0.00000 0.00003 0.00003 2.07930 R24 2.66428 0.00023 0.00000 0.00729 0.00751 2.67179 R25 2.68039 -0.00192 0.00000 -0.00642 -0.00616 2.67423 R26 2.07786 0.00003 0.00000 -0.00033 -0.00033 2.07753 A1 1.99544 -0.00152 0.00000 -0.00275 -0.00331 1.99213 A2 2.12154 0.00068 0.00000 0.00213 0.00142 2.12296 A3 2.16284 0.00105 0.00000 0.00577 0.00506 2.16791 A4 1.96701 0.00228 0.00000 0.00693 0.00698 1.97399 A5 1.91360 -0.00090 0.00000 -0.02759 -0.02748 1.88612 A6 1.92600 0.00088 0.00000 0.01846 0.01841 1.94441 A7 1.87983 0.00658 0.00000 0.02973 0.03078 1.91061 A8 1.99406 -0.00023 0.00000 -0.01992 -0.02101 1.97305 A9 2.00814 -0.00633 0.00000 -0.04896 -0.04931 1.95883 A10 1.90939 -0.00369 0.00000 0.01791 0.01766 1.92705 A11 1.72181 0.00230 0.00000 0.01991 0.01967 1.74148 A12 1.92829 0.00192 0.00000 0.01197 0.01103 1.93932 A13 1.99222 0.00498 0.00000 0.01388 0.01399 2.00620 A14 2.15607 -0.00114 0.00000 0.00133 0.00123 2.15730 A15 2.12679 -0.00343 0.00000 -0.01465 -0.01469 2.11211 A16 1.99642 0.00078 0.00000 -0.03204 -0.03416 1.96226 A17 1.88021 0.00234 0.00000 0.02658 0.02812 1.90833 A18 1.81845 0.00222 0.00000 0.02749 0.02813 1.84658 A19 1.72683 -0.00040 0.00000 0.00114 -0.00055 1.72628 A20 1.88391 0.00241 0.00000 0.01606 0.01576 1.89967 A21 1.79686 0.00058 0.00000 0.04638 0.04712 1.84398 A22 1.98745 0.00173 0.00000 0.00980 0.00989 1.99734 A23 2.01923 -0.00311 0.00000 -0.04145 -0.04279 1.97644 A24 1.84289 -0.00148 0.00000 -0.02258 -0.02234 1.82056 A25 1.93776 0.00005 0.00000 -0.00663 -0.00823 1.92953 A26 1.62639 -0.00121 0.00000 -0.04400 -0.04427 1.58212 A27 1.82934 -0.00229 0.00000 0.00572 0.00520 1.83455 A28 1.97391 0.00264 0.00000 0.00285 0.00307 1.97698 A29 1.91171 -0.00008 0.00000 -0.00173 -0.00159 1.91012 A30 1.88266 -0.00100 0.00000 -0.00880 -0.00889 1.87377 A31 1.86644 0.00376 0.00000 0.00629 0.00686 1.87331 A32 1.98930 -0.00291 0.00000 -0.00343 -0.00378 1.98552 A33 1.83964 0.00280 0.00000 -0.00741 -0.00722 1.83241 A34 1.87646 0.00620 0.00000 0.01668 0.01641 1.89287 A35 1.84681 0.00217 0.00000 0.03246 0.03045 1.87726 A36 1.94265 -0.00670 0.00000 -0.03533 -0.03522 1.90742 A37 1.91925 -0.00529 0.00000 0.02866 0.02889 1.94814 A38 1.96739 -0.00005 0.00000 -0.02019 -0.02085 1.94654 A39 1.90734 0.00371 0.00000 -0.01787 -0.01724 1.89010 A40 1.63084 0.00474 0.00000 -0.07082 -0.07142 1.55941 A41 1.93728 0.00005 0.00000 -0.00072 -0.00065 1.93663 A42 1.90913 -0.00081 0.00000 -0.00390 -0.00391 1.90522 A43 1.91393 0.00007 0.00000 -0.00165 -0.00165 1.91228 A44 1.89400 0.00076 0.00000 0.00664 0.00655 1.90055 A45 1.89548 -0.00026 0.00000 -0.00505 -0.00509 1.89039 A46 1.91381 0.00019 0.00000 0.00486 0.00492 1.91873 A47 1.91665 -0.00138 0.00000 -0.01835 -0.01900 1.89766 A48 1.92010 0.00023 0.00000 0.00220 0.00171 1.92181 D1 3.14008 -0.00057 0.00000 -0.01136 -0.01119 3.12889 D2 0.98743 -0.00265 0.00000 -0.01977 -0.01954 0.96790 D3 -0.08626 0.00206 0.00000 0.05376 0.05366 -0.03260 D4 -2.23891 -0.00002 0.00000 0.04534 0.04532 -2.19359 D5 0.02919 0.00029 0.00000 0.05011 0.05002 0.07921 D6 3.03629 0.00341 0.00000 0.05371 0.05349 3.08978 D7 -3.02536 -0.00238 0.00000 -0.01654 -0.01654 -3.04190 D8 -0.01827 0.00074 0.00000 -0.01294 -0.01307 -0.03133 D9 -1.10374 0.00363 0.00000 -0.01942 -0.01890 -1.12264 D10 3.12896 0.00565 0.00000 -0.07691 -0.07789 3.05108 D11 1.05882 0.00349 0.00000 -0.05600 -0.05603 1.00278 D12 3.00283 0.00075 0.00000 -0.02172 -0.02101 2.98182 D13 0.95235 0.00277 0.00000 -0.07920 -0.07999 0.87236 D14 -1.11780 0.00061 0.00000 -0.05829 -0.05814 -1.17594 D15 0.98759 0.00404 0.00000 -0.03422 -0.03482 0.95277 D16 -2.02203 0.00079 0.00000 -0.03908 -0.03948 -2.06151 D17 3.11257 0.00397 0.00000 -0.00275 -0.00374 3.10882 D18 0.10295 0.00072 0.00000 -0.00761 -0.00841 0.09454 D19 -0.91273 0.00044 0.00000 -0.05191 -0.05128 -0.96401 D20 2.36084 -0.00281 0.00000 -0.05677 -0.05595 2.30489 D21 -1.06151 0.00220 0.00000 0.01114 0.01059 -1.05092 D22 3.07797 0.00432 0.00000 0.02657 0.02651 3.10448 D23 0.97851 0.00298 0.00000 -0.00053 -0.00085 0.97766 D24 3.04493 0.00054 0.00000 0.00509 0.00441 3.04934 D25 0.90123 0.00266 0.00000 0.02053 0.02033 0.92156 D26 -1.19823 0.00132 0.00000 -0.00658 -0.00704 -1.20527 D27 1.03092 -0.00141 0.00000 -0.02344 -0.02383 1.00709 D28 -1.11278 0.00071 0.00000 -0.00800 -0.00791 -1.12069 D29 3.07094 -0.00064 0.00000 -0.03511 -0.03527 3.03567 D30 2.69902 0.00517 0.00000 0.02299 0.02293 2.72195 D31 -1.53783 0.00393 0.00000 0.01740 0.01702 -1.52080 D32 0.70182 0.00204 0.00000 0.01361 0.01306 0.71488 D33 0.70495 -0.00145 0.00000 -0.00478 -0.00478 0.70017 D34 2.75129 -0.00270 0.00000 -0.01038 -0.01068 2.74061 D35 -1.29225 -0.00459 0.00000 -0.01416 -0.01464 -1.30689 D36 -1.29434 0.00093 0.00000 -0.03845 -0.03850 -1.33284 D37 0.75200 -0.00032 0.00000 -0.04404 -0.04441 0.70760 D38 2.99165 -0.00221 0.00000 -0.04783 -0.04837 2.94328 D39 1.64264 -0.00332 0.00000 0.03359 0.03251 1.67515 D40 -2.62803 0.00139 0.00000 0.06672 0.06550 -2.56254 D41 -1.90808 0.00542 0.00000 0.04771 0.04848 -1.85960 D42 0.09310 0.00599 0.00000 0.09269 0.09251 0.18560 D43 2.24338 0.00291 0.00000 0.04019 0.04110 2.28448 D44 2.32690 0.00074 0.00000 0.01444 0.01478 2.34168 D45 -1.95510 0.00131 0.00000 0.05942 0.05880 -1.89630 D46 0.19518 -0.00176 0.00000 0.00693 0.00739 0.20258 D47 -2.37115 -0.00205 0.00000 -0.00890 -0.00866 -2.37981 D48 -0.24418 0.00121 0.00000 -0.01825 -0.01850 -0.26268 D49 -0.13231 0.00001 0.00000 -0.09664 -0.09571 -0.22802 D50 0.81559 -0.00221 0.00000 -0.01535 -0.01461 0.80098 D51 -1.23477 -0.00396 0.00000 -0.04454 -0.04183 -1.27660 D52 2.94888 0.00023 0.00000 0.02069 0.02203 2.97090 D53 -2.14238 -0.00110 0.00000 -0.00070 -0.00052 -2.14290 D54 -0.07868 0.00185 0.00000 0.00970 0.00957 -0.06911 D55 2.12252 -0.00298 0.00000 -0.06122 -0.06155 2.06096 D56 -0.43350 0.00047 0.00000 0.02566 0.02590 -0.40760 D57 -0.25558 0.00074 0.00000 0.00373 0.00310 -0.25248 D58 -2.36342 -0.00061 0.00000 0.00176 0.00123 -2.36219 D59 1.77312 0.00125 0.00000 0.00724 0.00687 1.77999 D60 0.26163 -0.00552 0.00000 0.01077 0.01019 0.27181 D61 2.26440 -0.00230 0.00000 0.07300 0.07245 2.33685 D62 -1.88580 -0.00140 0.00000 0.05675 0.05633 -1.82947 D63 -1.71159 -0.00476 0.00000 0.00171 0.00133 -1.71025 D64 0.29119 -0.00154 0.00000 0.06393 0.06359 0.35478 D65 2.42417 -0.00063 0.00000 0.04769 0.04747 2.47164 D66 2.49271 -0.00434 0.00000 0.01045 0.01002 2.50273 D67 -1.78770 -0.00112 0.00000 0.07267 0.07228 -1.71542 D68 0.34528 -0.00021 0.00000 0.05643 0.05616 0.40144 D69 0.63722 0.01047 0.00000 0.08841 0.08838 0.72560 D70 -1.38434 0.00464 0.00000 0.03726 0.03559 -1.34875 D71 2.73065 0.00574 0.00000 0.05554 0.05447 2.78513 D72 -1.89199 0.00010 0.00000 0.02268 0.02264 -1.86935 D73 0.20645 -0.00038 0.00000 0.02166 0.02161 0.22806 D74 2.28589 0.00015 0.00000 0.02841 0.02834 2.31422 D75 2.04483 -0.00105 0.00000 -0.01850 -0.01858 2.02625 D76 -0.07102 -0.00109 0.00000 -0.01934 -0.01943 -0.09045 D77 -2.13889 -0.00134 0.00000 -0.01995 -0.02001 -2.15890 Item Value Threshold Converged? Maximum Force 0.016081 0.000450 NO RMS Force 0.003072 0.000300 NO Maximum Displacement 0.183418 0.001800 NO RMS Displacement 0.038854 0.001200 NO Predicted change in Energy=-6.167051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052523 -0.642448 1.578933 2 6 0 1.068957 -1.255529 0.203865 3 6 0 1.195407 1.331422 0.221182 4 6 0 1.173630 0.687753 1.585458 5 1 0 0.931671 -1.248822 2.471426 6 1 0 1.134032 1.290421 2.487899 7 6 0 -0.050451 -0.643813 -0.727032 8 1 0 0.200450 -0.961172 -1.743986 9 6 0 -0.061839 0.897676 -0.574826 10 1 0 -0.002444 1.429850 -1.537195 11 1 0 1.262522 2.421110 0.263372 12 1 0 0.981511 -2.345262 0.218970 13 6 0 2.310109 0.733819 -0.696890 14 1 0 1.969366 0.924598 -1.721377 15 1 0 3.276501 1.226470 -0.578148 16 6 0 2.365320 -0.803166 -0.507416 17 1 0 2.414653 -1.323116 -1.461624 18 1 0 3.229273 -1.102730 0.091684 19 6 0 -2.039899 -0.014214 0.235117 20 1 0 -2.159635 -0.223113 1.308766 21 8 0 -1.360631 -1.071254 -0.413134 22 8 0 -1.293338 1.177156 0.074162 23 1 0 -3.029378 0.097650 -0.230775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505640 0.000000 3 C 2.400014 2.590097 0.000000 4 C 1.335718 2.386650 1.508653 0.000000 5 H 1.085744 2.271724 3.433776 2.143317 0.000000 6 H 2.137486 3.420952 2.267919 1.085900 2.547347 7 C 2.556175 1.579190 2.520481 2.935822 3.400108 8 H 3.445200 2.152922 3.179278 3.840732 4.288021 9 C 2.872710 2.553694 1.549977 2.497455 3.856705 10 H 3.888140 3.374974 2.129888 3.418307 4.910896 11 H 3.340686 3.682211 1.092568 2.181820 4.295738 12 H 2.180394 1.093340 3.682901 3.332173 2.505638 13 C 2.941938 2.511836 1.562864 2.550062 3.983614 14 H 3.766733 3.044708 2.130271 3.409464 4.835304 15 H 3.618277 3.412494 2.231792 3.064877 4.574407 16 C 2.470246 1.546321 2.540869 2.832505 3.335785 17 H 3.400544 2.142270 3.371197 3.855962 4.204004 18 H 2.676193 2.168617 3.174662 3.108513 3.311117 19 C 3.429810 3.347660 3.504016 3.555692 3.918617 20 H 3.250660 3.565179 3.854313 3.466540 3.458328 21 O 3.158404 2.513472 3.564904 3.675725 3.688748 22 O 3.328417 3.393408 2.497852 2.934189 4.072212 23 H 4.526004 4.337783 4.424395 4.616515 4.980441 6 7 8 9 10 6 H 0.000000 7 C 3.934469 0.000000 8 H 4.883656 1.094469 0.000000 9 C 3.311290 1.549028 2.211571 0.000000 10 H 4.184782 2.226824 2.408508 1.101313 0.000000 11 H 2.498697 3.478297 4.073979 2.185716 2.413457 12 H 4.288297 2.203360 2.525660 3.497905 4.278289 13 C 3.440326 2.733317 2.901734 2.380732 2.557043 14 H 4.306927 2.743774 2.585672 2.332616 2.043829 15 H 3.740977 3.819520 3.950575 3.354494 3.422369 16 C 3.856306 2.430961 2.498146 2.964542 3.413665 17 H 4.906048 2.660417 2.261289 3.442578 3.664272 18 H 3.982343 3.411377 3.544502 3.908616 4.417149 19 C 4.104989 2.297831 3.135720 2.323849 3.062292 20 H 3.811743 2.961439 3.928616 3.033948 3.935132 21 O 4.496315 1.413439 2.054327 2.364253 3.060018 22 O 3.425067 2.345764 3.179545 1.419819 2.080080 23 H 5.113500 3.109670 3.720578 3.092686 3.555815 11 12 13 14 15 11 H 0.000000 12 H 4.774855 0.000000 13 C 2.206012 3.476307 0.000000 14 H 2.584261 3.928459 1.096392 0.000000 15 H 2.488258 4.319681 1.091201 1.762584 0.000000 16 C 3.493742 2.195592 1.549604 2.148406 2.225911 17 H 4.280449 2.433738 2.196982 2.306072 2.832614 18 H 4.039187 2.571483 2.199914 2.997435 2.424063 19 C 4.103362 3.816145 4.511181 4.558886 5.519493 20 H 4.449261 3.944359 4.991692 5.248587 5.934081 21 O 4.419864 2.740124 4.100382 4.096805 5.177814 22 O 2.848797 4.195633 3.711590 3.732692 4.616424 23 H 4.905411 4.717767 5.397415 5.281400 6.415529 16 17 18 19 20 16 C 0.000000 17 H 1.087794 0.000000 18 H 1.093195 1.767751 0.000000 19 C 4.536491 4.943197 5.382343 0.000000 20 H 4.910214 5.459779 5.594225 1.100318 0.000000 21 O 3.736773 3.926263 4.617689 1.413849 2.079108 22 O 4.200677 4.728552 5.064801 1.415140 2.058027 23 H 5.476383 5.759431 6.380879 1.099381 1.797090 21 22 23 21 O 0.000000 22 O 2.301594 0.000000 23 H 2.045558 2.066919 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692521 -0.416962 1.603368 2 6 0 0.695749 -1.247227 0.347343 3 6 0 0.814341 1.307696 -0.061199 4 6 0 0.809558 0.896451 1.390314 5 1 0 0.583369 -0.868912 2.584524 6 1 0 0.778006 1.638908 2.182110 7 6 0 -0.435717 -0.797873 -0.658492 8 1 0 -0.195021 -1.277394 -1.612425 9 6 0 -0.450222 0.747692 -0.760989 10 1 0 -0.403061 1.114910 -1.798205 11 1 0 0.878528 2.389633 -0.199022 12 1 0 0.611861 -2.319839 0.541922 13 6 0 1.920738 0.569032 -0.881446 14 1 0 1.568167 0.588785 -1.919414 15 1 0 2.886841 1.075708 -0.856068 16 6 0 1.982805 -0.915999 -0.443152 17 1 0 2.023266 -1.585333 -1.299686 18 1 0 2.854217 -1.112164 0.187114 19 6 0 -2.416419 -0.021523 0.209915 20 1 0 -2.523700 -0.051671 1.304575 21 8 0 -1.741034 -1.169704 -0.263904 22 8 0 -1.675378 1.128263 -0.152677 23 1 0 -3.411301 0.011170 -0.256754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113747 1.1550181 1.0641353 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.7456959406 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.90D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.006093 -0.010062 0.000573 Ang= -1.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.593886793 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0091 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 -0.003985057 -0.002000775 -0.002931489 2 6 -0.005652287 0.003473295 -0.006051499 3 6 0.003284715 -0.002094406 -0.001660460 4 6 -0.004893919 0.005267101 -0.000044609 5 1 0.001519243 -0.000056206 0.000197894 6 1 0.002164451 0.000168567 -0.000101810 7 6 0.008449604 -0.006462454 0.009896521 8 1 -0.005469647 -0.000326040 -0.002213888 9 6 -0.002816878 -0.000202016 0.003757529 10 1 -0.006977734 -0.002915185 -0.000240313 11 1 -0.000462094 0.000087941 0.000547311 12 1 -0.000704141 0.000360738 -0.000277196 13 6 -0.001175215 -0.002136761 -0.001911310 14 1 0.007191722 0.003906504 -0.001897272 15 1 0.000943060 -0.001542430 0.002953909 16 6 0.005022166 0.000027116 0.007159924 17 1 0.004987568 -0.000338728 -0.005608724 18 1 0.001010792 -0.000019285 -0.000929115 19 6 -0.001181959 0.001036332 0.000378989 20 1 0.000629988 -0.000654067 0.000071772 21 8 -0.001517907 0.002527215 -0.000538704 22 8 -0.000259777 0.001486364 -0.000984256 23 1 -0.000106693 0.000407179 0.000426795 ------------------------------------------------------------------- Cartesian Forces: Max 0.009896521 RMS 0.003308809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009070381 RMS 0.002241969 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 --- -0.00891 -0.00037 0.00999 0.01104 0.01299 Eigenvalues --- 0.01456 0.01877 0.02245 0.02527 0.02774 Eigenvalues --- 0.02960 0.03113 0.03678 0.04140 0.04251 Eigenvalues --- 0.04946 0.05441 0.05527 0.06263 0.06884 Eigenvalues --- 0.07120 0.07904 0.08406 0.08750 0.08922 Eigenvalues --- 0.09846 0.10884 0.11020 0.11201 0.11993 Eigenvalues --- 0.12642 0.14056 0.14347 0.15967 0.17510 Eigenvalues --- 0.17870 0.19784 0.21891 0.22319 0.24100 Eigenvalues --- 0.24669 0.26375 0.26787 0.27664 0.28494 Eigenvalues --- 0.31491 0.32032 0.32134 0.32954 0.33405 Eigenvalues --- 0.34411 0.34817 0.34997 0.35206 0.35800 Eigenvalues --- 0.35907 0.36636 0.42207 0.44517 0.46120 Eigenvalues --- 0.49822 0.58456 1.16613 Eigenvectors required to have negative eigenvalues: D56 D51 D57 D59 D58 1 0.30902 -0.26079 -0.19255 -0.18303 -0.17484 D68 D66 R17 D50 D31 1 -0.16570 -0.16565 0.16493 -0.16205 0.15889 RFO step: Lambda0=4.109938085D-03 Lambda=-8.17985742D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.05112915 RMS(Int)= 0.00231918 Iteration 2 RMS(Cart)= 0.00247176 RMS(Int)= 0.00067850 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00067849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84525 0.00091 0.00000 0.00216 0.00249 2.84774 R2 2.52414 0.00226 0.00000 0.01822 0.01880 2.54294 R3 2.05176 0.00002 0.00000 0.00033 0.00033 2.05208 R4 2.06611 -0.00031 0.00000 -0.00061 -0.00061 2.06551 R5 2.92212 0.00300 0.00000 0.02535 0.02498 2.94710 R6 2.85094 -0.00478 0.00000 -0.00278 -0.00267 2.84828 R7 2.92903 -0.00474 0.00000 0.02769 0.02742 2.95646 R8 2.06465 0.00008 0.00000 0.00031 0.00031 2.06496 R9 2.95339 0.00019 0.00000 -0.00674 -0.00647 2.94692 R10 2.05205 -0.00007 0.00000 -0.00068 -0.00068 2.05137 R11 2.06825 0.00401 0.00000 0.00997 0.00931 2.07756 R12 2.92724 0.00094 0.00000 -0.00389 -0.00520 2.92204 R13 2.67101 0.00167 0.00000 0.02046 0.02022 2.69124 R14 4.27322 0.00250 0.00000 0.21683 0.21713 4.49035 R15 2.08118 0.00010 0.00000 -0.00332 -0.00299 2.07819 R16 2.68307 0.00006 0.00000 -0.00210 -0.00222 2.68085 R17 3.86228 0.00730 0.00000 0.12447 0.12421 3.98649 R18 2.07188 0.00182 0.00000 -0.00078 -0.00126 2.07062 R19 2.06207 0.00046 0.00000 0.00454 0.00454 2.06661 R20 2.92833 -0.00116 0.00000 0.00165 0.00162 2.92994 R21 2.05563 0.00349 0.00000 0.01032 0.01111 2.06674 R22 2.06584 0.00030 0.00000 -0.00080 -0.00080 2.06504 R23 2.07930 0.00012 0.00000 -0.00065 -0.00065 2.07865 R24 2.67179 0.00077 0.00000 0.00875 0.00924 2.68102 R25 2.67423 -0.00062 0.00000 -0.00282 -0.00223 2.67200 R26 2.07753 -0.00004 0.00000 -0.00119 -0.00119 2.07634 A1 1.99213 0.00187 0.00000 -0.00718 -0.00788 1.98425 A2 2.12296 -0.00076 0.00000 0.00368 0.00337 2.12633 A3 2.16791 -0.00108 0.00000 0.00450 0.00416 2.17207 A4 1.97399 -0.00057 0.00000 0.01057 0.01072 1.98471 A5 1.88612 0.00032 0.00000 -0.03760 -0.03850 1.84762 A6 1.94441 -0.00025 0.00000 0.00158 0.00210 1.94651 A7 1.91061 -0.00672 0.00000 -0.01467 -0.01468 1.89593 A8 1.97305 0.00071 0.00000 -0.01410 -0.01381 1.95924 A9 1.95883 0.00270 0.00000 0.00252 0.00213 1.96096 A10 1.92705 0.00251 0.00000 0.01395 0.01385 1.94089 A11 1.74148 0.00280 0.00000 0.01159 0.01136 1.75284 A12 1.93932 -0.00189 0.00000 0.00393 0.00406 1.94338 A13 2.00620 -0.00402 0.00000 -0.00327 -0.00406 2.00215 A14 2.15730 0.00238 0.00000 0.00091 0.00071 2.15802 A15 2.11211 0.00164 0.00000 0.00826 0.00811 2.12021 A16 1.96226 -0.00362 0.00000 -0.00946 -0.01073 1.95153 A17 1.90833 0.00087 0.00000 -0.02979 -0.02947 1.87886 A18 1.84658 -0.00266 0.00000 -0.04143 -0.04350 1.80309 A19 1.72628 0.00206 0.00000 -0.01018 -0.01275 1.71354 A20 1.89967 -0.00265 0.00000 -0.03770 -0.03908 1.86059 A21 1.84398 0.00096 0.00000 0.01349 0.01327 1.85725 A22 1.99734 -0.00056 0.00000 0.01502 0.01617 2.01350 A23 1.97644 0.00094 0.00000 -0.01362 -0.01299 1.96344 A24 1.82056 0.00158 0.00000 0.02594 0.02581 1.84637 A25 1.92953 -0.00033 0.00000 -0.00481 -0.00512 1.92440 A26 1.58212 0.00082 0.00000 -0.03162 -0.03146 1.55066 A27 1.83455 -0.00002 0.00000 0.01480 0.01485 1.84940 A28 1.97698 -0.00212 0.00000 -0.00491 -0.00442 1.97256 A29 1.91012 0.00203 0.00000 0.00361 0.00149 1.91161 A30 1.87377 0.00185 0.00000 -0.01756 -0.01763 1.85614 A31 1.87331 -0.00168 0.00000 0.03044 0.03072 1.90402 A32 1.98552 -0.00007 0.00000 -0.02164 -0.02087 1.96465 A33 1.83241 -0.00291 0.00000 -0.01441 -0.01468 1.81774 A34 1.89287 -0.00434 0.00000 -0.02596 -0.02828 1.86459 A35 1.87726 -0.00201 0.00000 0.02844 0.02895 1.90621 A36 1.90742 0.00537 0.00000 -0.00516 -0.00503 1.90239 A37 1.94814 0.00226 0.00000 0.00179 0.00348 1.95162 A38 1.94654 -0.00034 0.00000 -0.00508 -0.00511 1.94142 A39 1.89010 -0.00085 0.00000 0.00714 0.00665 1.89675 A40 1.55941 -0.00600 0.00000 -0.09294 -0.09242 1.46700 A41 1.93663 -0.00070 0.00000 -0.00042 -0.00015 1.93648 A42 1.90522 0.00093 0.00000 0.00466 0.00502 1.91024 A43 1.91228 0.00014 0.00000 0.00348 0.00346 1.91573 A44 1.90055 -0.00065 0.00000 -0.00759 -0.00837 1.89218 A45 1.89039 0.00083 0.00000 -0.00240 -0.00228 1.88811 A46 1.91873 -0.00057 0.00000 0.00217 0.00217 1.92089 A47 1.89766 0.00146 0.00000 0.00745 0.00542 1.90308 A48 1.92181 -0.00017 0.00000 -0.01519 -0.01702 1.90479 D1 3.12889 -0.00023 0.00000 0.00254 0.00227 3.13116 D2 0.96790 0.00025 0.00000 0.02086 0.02031 0.98820 D3 -0.03260 0.00130 0.00000 0.05609 0.05589 0.02329 D4 -2.19359 0.00178 0.00000 0.07441 0.07393 -2.11967 D5 0.07921 0.00175 0.00000 0.01801 0.01776 0.09696 D6 3.08978 0.00180 0.00000 0.06938 0.06923 -3.12418 D7 -3.04190 0.00017 0.00000 -0.03710 -0.03747 -3.07938 D8 -0.03133 0.00022 0.00000 0.01427 0.01400 -0.01733 D9 -1.12264 -0.00136 0.00000 -0.09434 -0.09367 -1.21631 D10 3.05108 -0.00044 0.00000 -0.09817 -0.09799 2.95309 D11 1.00278 -0.00120 0.00000 -0.11975 -0.11962 0.88316 D12 2.98182 -0.00070 0.00000 -0.08229 -0.08198 2.89984 D13 0.87236 0.00022 0.00000 -0.08612 -0.08630 0.78605 D14 -1.17594 -0.00053 0.00000 -0.10770 -0.10794 -1.28387 D15 0.95277 0.00038 0.00000 0.00201 0.00189 0.95466 D16 -2.06151 0.00026 0.00000 -0.04733 -0.04778 -2.10929 D17 3.10882 -0.00087 0.00000 -0.00080 -0.00054 3.10828 D18 0.09454 -0.00099 0.00000 -0.05014 -0.05021 0.04433 D19 -0.96401 -0.00062 0.00000 -0.00498 -0.00458 -0.96859 D20 2.30489 -0.00074 0.00000 -0.05432 -0.05425 2.25064 D21 -1.05092 -0.00096 0.00000 -0.05502 -0.05436 -1.10528 D22 3.10448 -0.00119 0.00000 -0.02616 -0.02569 3.07879 D23 0.97766 -0.00111 0.00000 -0.03887 -0.03910 0.93856 D24 3.04934 0.00112 0.00000 -0.03643 -0.03602 3.01332 D25 0.92156 0.00089 0.00000 -0.00757 -0.00735 0.91421 D26 -1.20527 0.00097 0.00000 -0.02028 -0.02076 -1.22602 D27 1.00709 0.00089 0.00000 -0.05209 -0.05210 0.95499 D28 -1.12069 0.00066 0.00000 -0.02323 -0.02343 -1.14412 D29 3.03567 0.00074 0.00000 -0.03594 -0.03683 2.99883 D30 2.72195 -0.00187 0.00000 -0.02343 -0.02374 2.69821 D31 -1.52080 -0.00076 0.00000 -0.03801 -0.03818 -1.55899 D32 0.71488 -0.00085 0.00000 -0.06795 -0.06819 0.64669 D33 0.70017 0.00329 0.00000 -0.01379 -0.01383 0.68635 D34 2.74061 0.00440 0.00000 -0.02838 -0.02827 2.71234 D35 -1.30689 0.00431 0.00000 -0.05831 -0.05828 -1.36517 D36 -1.33284 -0.00029 0.00000 -0.03719 -0.03731 -1.37015 D37 0.70760 0.00082 0.00000 -0.05178 -0.05175 0.65585 D38 2.94328 0.00073 0.00000 -0.08171 -0.08176 2.86152 D39 1.67515 0.00174 0.00000 0.08044 0.07945 1.75460 D40 -2.56254 -0.00319 0.00000 0.00411 0.00275 -2.55979 D41 -1.85960 -0.00241 0.00000 0.04458 0.04543 -1.81417 D42 0.18560 -0.00240 0.00000 0.02833 0.02955 0.21516 D43 2.28448 -0.00126 0.00000 0.03180 0.03272 2.31721 D44 2.34168 0.00022 0.00000 0.11226 0.11171 2.45339 D45 -1.89630 0.00023 0.00000 0.09601 0.09583 -1.80047 D46 0.20258 0.00136 0.00000 0.09947 0.09900 0.30158 D47 -2.37981 0.00396 0.00000 -0.05460 -0.05466 -2.43447 D48 -0.26268 -0.00143 0.00000 -0.10625 -0.10490 -0.36758 D49 -0.22802 0.00093 0.00000 -0.06656 -0.06558 -0.29360 D50 0.80098 -0.00272 0.00000 0.00632 0.00652 0.80750 D51 -1.27660 -0.00062 0.00000 0.05134 0.05278 -1.22382 D52 2.97090 -0.00299 0.00000 0.03052 0.03199 3.00289 D53 -2.14290 0.00147 0.00000 -0.03737 -0.03715 -2.18005 D54 -0.06911 -0.00104 0.00000 -0.05832 -0.05910 -0.12821 D55 2.06096 0.00086 0.00000 -0.06156 -0.06186 1.99911 D56 -0.40760 0.00500 0.00000 -0.02405 -0.02400 -0.43160 D57 -0.25248 -0.00275 0.00000 0.01786 0.01767 -0.23481 D58 -2.36219 -0.00120 0.00000 0.02459 0.02398 -2.33821 D59 1.77999 -0.00121 0.00000 0.04304 0.04178 1.82177 D60 0.27181 0.00382 0.00000 0.10870 0.10833 0.38015 D61 2.33685 -0.00005 0.00000 0.12833 0.12798 2.46483 D62 -1.82947 0.00021 0.00000 0.13519 0.13536 -1.69412 D63 -1.71025 0.00372 0.00000 0.07372 0.07341 -1.63684 D64 0.35478 -0.00015 0.00000 0.09335 0.09306 0.44784 D65 2.47164 0.00011 0.00000 0.10022 0.10043 2.57208 D66 2.50273 0.00260 0.00000 0.08802 0.08759 2.59032 D67 -1.71542 -0.00127 0.00000 0.10765 0.10723 -1.60819 D68 0.40144 -0.00102 0.00000 0.11451 0.11461 0.51605 D69 0.72560 -0.00907 0.00000 0.03195 0.03128 0.75688 D70 -1.34875 -0.00382 0.00000 0.04480 0.04565 -1.30310 D71 2.78513 -0.00428 0.00000 0.04510 0.04519 2.83032 D72 -1.86935 0.00087 0.00000 0.07773 0.07799 -1.79135 D73 0.22806 0.00117 0.00000 0.07837 0.07875 0.30681 D74 2.31422 0.00060 0.00000 0.07523 0.07528 2.38950 D75 2.02625 -0.00061 0.00000 -0.00966 -0.00977 2.01649 D76 -0.09045 0.00008 0.00000 -0.00734 -0.00750 -0.09795 D77 -2.15890 -0.00021 0.00000 -0.00115 -0.00101 -2.15991 Item Value Threshold Converged? Maximum Force 0.009070 0.000450 NO RMS Force 0.002242 0.000300 NO Maximum Displacement 0.245968 0.001800 NO RMS Displacement 0.051859 0.001200 NO Predicted change in Energy=-2.905980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034592 -0.641862 1.567985 2 6 0 1.037483 -1.246750 0.187756 3 6 0 1.205631 1.332461 0.207321 4 6 0 1.191260 0.694644 1.572884 5 1 0 0.946338 -1.253293 2.461057 6 1 0 1.228845 1.292486 2.478186 7 6 0 -0.031621 -0.620193 -0.729422 8 1 0 0.236070 -0.902404 -1.757708 9 6 0 -0.096198 0.914642 -0.553136 10 1 0 -0.080123 1.449595 -1.513854 11 1 0 1.301263 2.419754 0.259359 12 1 0 0.920614 -2.333496 0.183810 13 6 0 2.289511 0.711283 -0.726059 14 1 0 1.936638 0.877618 -1.749984 15 1 0 3.258384 1.212616 -0.649098 16 6 0 2.386325 -0.813881 -0.464481 17 1 0 2.535344 -1.376472 -1.390441 18 1 0 3.204214 -1.046621 0.221845 19 6 0 -2.051987 -0.026253 0.232099 20 1 0 -2.148498 -0.310904 1.290214 21 8 0 -1.375959 -1.032887 -0.504439 22 8 0 -1.310519 1.173624 0.133091 23 1 0 -3.049297 0.109579 -0.208551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506960 0.000000 3 C 2.403874 2.584761 0.000000 4 C 1.345667 2.389820 1.507242 0.000000 5 H 1.085917 2.275136 3.439867 2.154831 0.000000 6 H 2.146602 3.424968 2.271335 1.085540 2.561463 7 C 2.532855 1.541679 2.494221 2.919734 3.396524 8 H 3.430124 2.132057 3.129857 3.815206 4.292503 9 C 2.863659 2.550641 1.564489 2.495177 3.856447 10 H 3.887739 3.378579 2.151587 3.422619 4.915195 11 H 3.340226 3.676678 1.092731 2.171049 4.297060 12 H 2.188734 1.093019 3.677095 3.342515 2.520586 13 C 2.944225 2.497304 1.559441 2.547857 3.977611 14 H 3.759179 3.012683 2.138293 3.410355 4.822276 15 H 3.646889 3.417779 2.227468 3.078717 4.593401 16 C 2.446975 1.559539 2.540107 2.802621 3.290200 17 H 3.397674 2.179707 3.414571 3.857120 4.168231 18 H 2.585185 2.176221 3.107182 2.984844 3.186658 19 C 3.419142 3.322108 3.529701 3.582743 3.932408 20 H 3.212282 3.498814 3.888893 3.499288 3.440492 21 O 3.202904 2.519836 3.572965 3.726962 3.773037 22 O 3.294610 3.372582 2.522251 2.925974 4.050031 23 H 4.516513 4.324171 4.446662 4.636608 4.994930 6 7 8 9 10 6 H 0.000000 7 C 3.941556 0.000000 8 H 4.872980 1.099397 0.000000 9 C 3.329777 1.546275 2.205233 0.000000 10 H 4.204101 2.213980 2.385653 1.099733 0.000000 11 H 2.489814 3.463459 4.029880 2.208712 2.448208 12 H 4.301966 2.162441 2.507213 3.482442 4.265597 13 C 3.424908 2.675910 2.808007 2.400597 2.604015 14 H 4.307030 2.675636 2.461802 2.359287 2.109559 15 H 3.728982 3.766932 3.851845 3.369157 3.456819 16 C 3.799451 2.440117 2.510750 3.026314 3.508258 17 H 4.878170 2.756485 2.376192 3.588216 3.852603 18 H 3.803232 3.399614 3.570617 3.916615 4.475558 19 C 4.189014 2.314987 3.156292 2.308027 3.019060 20 H 3.922829 2.942067 3.914826 3.018582 3.903886 21 O 4.592212 1.424141 2.046056 2.330886 2.976714 22 O 3.458608 2.365859 3.205769 1.418646 2.074238 23 H 5.188480 3.148054 3.770628 3.080204 3.509338 11 12 13 14 15 11 H 0.000000 12 H 4.769066 0.000000 13 C 2.206028 3.460119 0.000000 14 H 2.611387 3.883699 1.095723 0.000000 15 H 2.472408 4.328258 1.093605 1.752481 0.000000 16 C 3.486790 2.208578 1.550459 2.171614 2.213880 17 H 4.319274 2.449799 2.204667 2.359797 2.788504 18 H 3.954540 2.621511 2.196686 3.032747 2.421906 19 C 4.150660 3.763251 4.506732 4.544751 5.523707 20 H 4.518851 3.838549 4.980578 5.229123 5.942762 21 O 4.435272 2.727548 4.065331 4.021779 5.151733 22 O 2.896583 4.156972 3.729895 3.765318 4.635539 23 H 4.948052 4.677901 5.397475 5.274983 6.418537 16 17 18 19 20 16 C 0.000000 17 H 1.093671 0.000000 18 H 1.092773 1.776416 0.000000 19 C 4.561161 5.049686 5.354335 0.000000 20 H 4.888411 5.500884 5.507651 1.099976 0.000000 21 O 3.768864 4.025089 4.637420 1.418736 2.082992 22 O 4.239567 4.859506 5.031916 1.413959 2.060331 23 H 5.519444 5.898595 6.374044 1.098749 1.798482 21 22 23 21 O 0.000000 22 O 2.297698 0.000000 23 H 2.047642 2.066944 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694978 -0.338693 1.610601 2 6 0 0.677841 -1.223483 0.390854 3 6 0 0.824082 1.301525 -0.142006 4 6 0 0.840185 0.968925 1.327993 5 1 0 0.628345 -0.746416 2.614860 6 1 0 0.889166 1.745925 2.084479 7 6 0 -0.413218 -0.811354 -0.617369 8 1 0 -0.161954 -1.304753 -1.567157 9 6 0 -0.487787 0.725524 -0.770377 10 1 0 -0.493896 1.043796 -1.823029 11 1 0 0.911275 2.375400 -0.324347 12 1 0 0.570290 -2.286683 0.620479 13 6 0 1.896025 0.500827 -0.943055 14 1 0 1.523065 0.443808 -1.971771 15 1 0 2.861787 1.011437 -0.993605 16 6 0 2.010748 -0.933256 -0.364983 17 1 0 2.147652 -1.679365 -1.152826 18 1 0 2.843028 -1.010871 0.338892 19 6 0 -2.420706 -0.035522 0.235417 20 1 0 -2.495394 -0.088864 1.331557 21 8 0 -1.749610 -1.172788 -0.283302 22 8 0 -1.691542 1.119131 -0.131157 23 1 0 -3.427041 -0.001114 -0.204305 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0265580 1.1491671 1.0600321 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.5987659996 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 0.021136 -0.003324 -0.000947 Ang= 2.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.593620214 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0092 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 -0.002163396 0.008454148 -0.000686102 2 6 0.004122093 -0.002395266 0.002170682 3 6 -0.004565872 0.001629802 -0.000819727 4 6 -0.003828481 -0.007645997 0.001066612 5 1 0.000858995 0.000373106 0.000107606 6 1 0.000266194 0.000325550 -0.000284222 7 6 -0.012227222 0.001307135 -0.005663157 8 1 -0.005168503 0.000466073 0.000830273 9 6 0.011663567 0.003737208 0.003780115 10 1 -0.004943988 -0.001723497 -0.000471210 11 1 -0.000853908 0.000159267 -0.000702571 12 1 0.000279872 -0.000188643 0.001437850 13 6 0.006457962 -0.001238199 -0.000113378 14 1 0.004868817 0.001322310 -0.002017346 15 1 -0.000175303 -0.000965942 0.003261413 16 6 -0.003092702 0.001383813 0.000468647 17 1 0.002968178 0.001238828 -0.001989644 18 1 0.000708537 -0.000647311 -0.001483246 19 6 0.001924307 -0.003271177 -0.001593423 20 1 0.000517935 0.000019151 0.000478467 21 8 -0.001078918 -0.001836568 0.003203884 22 8 0.003393182 -0.000217504 -0.001210486 23 1 0.000068654 -0.000286284 0.000228965 ------------------------------------------------------------------- Cartesian Forces: Max 0.012227222 RMS 0.003337997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006990336 RMS 0.001662683 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00936 0.00307 0.01023 0.01108 0.01296 Eigenvalues --- 0.01480 0.01916 0.02242 0.02549 0.02770 Eigenvalues --- 0.02998 0.03288 0.03677 0.04138 0.04261 Eigenvalues --- 0.04897 0.05415 0.05522 0.06239 0.06852 Eigenvalues --- 0.07227 0.07908 0.08331 0.08666 0.08911 Eigenvalues --- 0.09857 0.10916 0.10929 0.11094 0.11926 Eigenvalues --- 0.12652 0.13992 0.14246 0.15974 0.17347 Eigenvalues --- 0.17856 0.19741 0.21926 0.22181 0.23838 Eigenvalues --- 0.24529 0.26325 0.26636 0.27394 0.28520 Eigenvalues --- 0.31477 0.32002 0.32110 0.32934 0.33404 Eigenvalues --- 0.34375 0.34806 0.34989 0.35172 0.35754 Eigenvalues --- 0.35899 0.36439 0.42101 0.44411 0.45831 Eigenvalues --- 0.49522 0.57952 1.14987 Eigenvectors required to have negative eigenvalues: D56 D51 D57 D30 R17 1 0.32387 -0.23371 -0.20522 0.19023 0.18372 D31 D58 D50 D59 D68 1 0.17938 -0.17919 -0.17635 -0.17501 -0.15718 RFO step: Lambda0=3.145412265D-03 Lambda=-4.16612176D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.05891527 RMS(Int)= 0.00306163 Iteration 2 RMS(Cart)= 0.00332044 RMS(Int)= 0.00105108 Iteration 3 RMS(Cart)= 0.00000832 RMS(Int)= 0.00105107 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84774 0.00020 0.00000 -0.00592 -0.00574 2.84201 R2 2.54294 -0.00677 0.00000 -0.01452 -0.01451 2.52843 R3 2.05208 -0.00019 0.00000 0.00011 0.00011 2.05219 R4 2.06551 0.00015 0.00000 0.00120 0.00120 2.06671 R5 2.94710 -0.00055 0.00000 -0.00351 -0.00380 2.94330 R6 2.84828 0.00112 0.00000 -0.00607 -0.00627 2.84200 R7 2.95646 -0.00389 0.00000 0.01152 0.01115 2.96760 R8 2.06496 0.00005 0.00000 -0.00047 -0.00047 2.06450 R9 2.94692 0.00277 0.00000 0.01347 0.01276 2.95968 R10 2.05137 -0.00005 0.00000 -0.00161 -0.00161 2.04976 R11 2.07756 -0.00168 0.00000 -0.02028 -0.02039 2.05717 R12 2.92204 0.00093 0.00000 0.00668 0.00624 2.92828 R13 2.69124 -0.00100 0.00000 -0.02040 -0.02049 2.67075 R14 4.49035 0.00699 0.00000 0.20034 0.20034 4.69069 R15 2.07819 0.00011 0.00000 0.00028 0.00062 2.07881 R16 2.68085 -0.00313 0.00000 0.00709 0.00714 2.68799 R17 3.98649 0.00290 0.00000 0.03624 0.03712 4.02361 R18 2.07062 0.00136 0.00000 0.00921 0.00900 2.07962 R19 2.06661 -0.00037 0.00000 -0.00222 -0.00222 2.06439 R20 2.92994 -0.00205 0.00000 -0.01769 -0.01756 2.91239 R21 2.06674 0.00160 0.00000 -0.00899 -0.00889 2.05785 R22 2.06504 -0.00026 0.00000 0.00206 0.00206 2.06710 R23 2.07865 0.00041 0.00000 0.00083 0.00083 2.07949 R24 2.68102 -0.00291 0.00000 -0.01222 -0.01208 2.66894 R25 2.67200 0.00262 0.00000 0.01701 0.01734 2.68934 R26 2.07634 -0.00019 0.00000 -0.00105 -0.00105 2.07528 A1 1.98425 0.00023 0.00000 0.02305 0.02236 2.00662 A2 2.12633 0.00033 0.00000 -0.00305 -0.00272 2.12361 A3 2.17207 -0.00058 0.00000 -0.01977 -0.01945 2.15262 A4 1.98471 -0.00001 0.00000 0.01047 0.01053 1.99524 A5 1.84762 0.00208 0.00000 0.01799 0.01691 1.86453 A6 1.94651 -0.00004 0.00000 0.00359 0.00376 1.95027 A7 1.89593 -0.00180 0.00000 -0.06610 -0.06380 1.83213 A8 1.95924 0.00015 0.00000 0.03006 0.02519 1.98444 A9 1.96096 0.00082 0.00000 0.06243 0.05963 2.02059 A10 1.94089 0.00024 0.00000 -0.03343 -0.03255 1.90834 A11 1.75284 0.00056 0.00000 -0.03553 -0.03612 1.71673 A12 1.94338 0.00000 0.00000 0.03111 0.02896 1.97234 A13 2.00215 0.00117 0.00000 0.00456 0.00346 2.00561 A14 2.15802 -0.00011 0.00000 0.00302 0.00347 2.16149 A15 2.12021 -0.00101 0.00000 -0.00626 -0.00578 2.11443 A16 1.95153 -0.00049 0.00000 0.02227 0.02166 1.97319 A17 1.87886 0.00091 0.00000 -0.03806 -0.03856 1.84031 A18 1.80309 0.00401 0.00000 0.04099 0.04122 1.84430 A19 1.71354 -0.00171 0.00000 -0.03684 -0.03606 1.67748 A20 1.86059 0.00432 0.00000 0.04869 0.04819 1.90878 A21 1.85725 0.00070 0.00000 0.03456 0.03336 1.89061 A22 2.01350 -0.00249 0.00000 -0.00530 -0.00397 2.00953 A23 1.96344 -0.00135 0.00000 -0.01738 -0.01898 1.94446 A24 1.84637 -0.00277 0.00000 -0.04928 -0.04961 1.79676 A25 1.92440 0.00157 0.00000 -0.01091 -0.01109 1.91331 A26 1.55066 0.00005 0.00000 -0.08128 -0.08289 1.46778 A27 1.84940 -0.00006 0.00000 0.01411 0.01235 1.86175 A28 1.97256 0.00086 0.00000 0.00780 0.00886 1.98142 A29 1.91161 -0.00156 0.00000 -0.01124 -0.01285 1.89876 A30 1.85614 0.00035 0.00000 0.00154 0.00230 1.85844 A31 1.90402 -0.00013 0.00000 -0.04210 -0.04157 1.86245 A32 1.96465 0.00055 0.00000 0.02713 0.02757 1.99222 A33 1.81774 -0.00144 0.00000 0.01585 0.01267 1.83041 A34 1.86459 0.00159 0.00000 0.01744 0.01605 1.88064 A35 1.90621 0.00029 0.00000 0.04177 0.04226 1.94847 A36 1.90239 -0.00096 0.00000 -0.02366 -0.02373 1.87866 A37 1.95162 -0.00116 0.00000 -0.03693 -0.03622 1.91540 A38 1.94142 -0.00103 0.00000 -0.01075 -0.01014 1.93128 A39 1.89675 0.00126 0.00000 0.01311 0.01242 1.90917 A40 1.46700 0.00144 0.00000 -0.03239 -0.03262 1.43438 A41 1.93648 0.00006 0.00000 0.01005 0.00985 1.94633 A42 1.91024 -0.00101 0.00000 -0.02024 -0.02044 1.88981 A43 1.91573 0.00018 0.00000 0.00053 0.00055 1.91628 A44 1.89218 0.00165 0.00000 0.00349 0.00331 1.89548 A45 1.88811 -0.00102 0.00000 -0.00418 -0.00390 1.88421 A46 1.92089 0.00016 0.00000 0.01079 0.01111 1.93201 A47 1.90308 -0.00318 0.00000 -0.02927 -0.03024 1.87284 A48 1.90479 0.00076 0.00000 0.01567 0.01515 1.91995 D1 3.13116 0.00012 0.00000 -0.01644 -0.01647 3.11469 D2 0.98820 -0.00130 0.00000 -0.04014 -0.04036 0.94784 D3 0.02329 0.00075 0.00000 -0.02302 -0.02313 0.00017 D4 -2.11967 -0.00066 0.00000 -0.04673 -0.04702 -2.16668 D5 0.09696 -0.00035 0.00000 -0.01670 -0.01688 0.08009 D6 -3.12418 0.00032 0.00000 0.00165 0.00148 -3.12270 D7 -3.07938 -0.00098 0.00000 -0.00950 -0.00970 -3.08908 D8 -0.01733 -0.00031 0.00000 0.00884 0.00865 -0.00868 D9 -1.21631 0.00259 0.00000 -0.00112 -0.00069 -1.21699 D10 2.95309 0.00289 0.00000 0.00936 0.00873 2.96181 D11 0.88316 0.00175 0.00000 -0.01696 -0.01677 0.86640 D12 2.89984 0.00123 0.00000 -0.02830 -0.02788 2.87197 D13 0.78605 0.00153 0.00000 -0.01783 -0.01846 0.76759 D14 -1.28387 0.00039 0.00000 -0.04415 -0.04396 -1.32783 D15 0.95466 0.00086 0.00000 0.04127 0.03952 0.99418 D16 -2.10929 0.00017 0.00000 0.02291 0.02126 -2.08803 D17 3.10828 -0.00001 0.00000 -0.02813 -0.02916 3.07912 D18 0.04433 -0.00071 0.00000 -0.04649 -0.04742 -0.00309 D19 -0.96859 0.00079 0.00000 0.08905 0.09119 -0.87740 D20 2.25064 0.00009 0.00000 0.07069 0.07293 2.32357 D21 -1.10528 0.00010 0.00000 -0.07102 -0.07071 -1.17599 D22 3.07879 -0.00092 0.00000 -0.09375 -0.09392 2.98488 D23 0.93856 -0.00183 0.00000 -0.10224 -0.10232 0.83625 D24 3.01332 0.00100 0.00000 -0.04068 -0.04122 2.97210 D25 0.91421 -0.00002 0.00000 -0.06341 -0.06443 0.84978 D26 -1.22602 -0.00094 0.00000 -0.07190 -0.07283 -1.29885 D27 0.95499 0.00059 0.00000 -0.04353 -0.04326 0.91173 D28 -1.14412 -0.00042 0.00000 -0.06626 -0.06647 -1.21059 D29 2.99883 -0.00134 0.00000 -0.07475 -0.07487 2.92396 D30 2.69821 -0.00088 0.00000 -0.16312 -0.16512 2.53309 D31 -1.55899 -0.00004 0.00000 -0.14851 -0.14978 -1.70877 D32 0.64669 0.00010 0.00000 -0.11564 -0.11667 0.53002 D33 0.68635 0.00057 0.00000 -0.09255 -0.09334 0.59301 D34 2.71234 0.00141 0.00000 -0.07795 -0.07800 2.63433 D35 -1.36517 0.00155 0.00000 -0.04508 -0.04489 -1.41006 D36 -1.37015 -0.00001 0.00000 -0.04782 -0.04778 -1.41793 D37 0.65585 0.00082 0.00000 -0.03321 -0.03245 0.62340 D38 2.86152 0.00097 0.00000 -0.00034 0.00066 2.86219 D39 1.75460 -0.00401 0.00000 -0.02560 -0.02752 1.72708 D40 -2.55979 0.00105 0.00000 0.01313 0.01026 -2.54953 D41 -1.81417 -0.00050 0.00000 0.03726 0.03778 -1.77639 D42 0.21516 0.00225 0.00000 0.09934 0.09794 0.31310 D43 2.31721 0.00162 0.00000 0.04420 0.04501 2.36222 D44 2.45339 -0.00357 0.00000 0.04885 0.04922 2.50261 D45 -1.80047 -0.00083 0.00000 0.11093 0.10939 -1.69108 D46 0.30158 -0.00146 0.00000 0.05579 0.05646 0.35804 D47 -2.43447 -0.00079 0.00000 -0.07527 -0.07433 -2.50880 D48 -0.36758 0.00102 0.00000 -0.04663 -0.04744 -0.41502 D49 -0.29360 -0.00022 0.00000 -0.00898 -0.00762 -0.30122 D50 0.80750 0.00056 0.00000 0.08939 0.08847 0.89597 D51 -1.22382 -0.00436 0.00000 0.01888 0.01957 -1.20425 D52 3.00289 -0.00107 0.00000 0.09903 0.09887 3.10176 D53 -2.18005 -0.00007 0.00000 -0.06626 -0.06560 -2.24564 D54 -0.12821 0.00200 0.00000 -0.04236 -0.04176 -0.16997 D55 1.99911 -0.00043 0.00000 -0.09954 -0.09807 1.90104 D56 -0.43160 0.00077 0.00000 -0.12726 -0.12390 -0.55551 D57 -0.23481 0.00010 0.00000 0.09784 0.09881 -0.13601 D58 -2.33821 -0.00105 0.00000 0.08085 0.08087 -2.25734 D59 1.82177 -0.00183 0.00000 0.07099 0.06970 1.89147 D60 0.38015 -0.00263 0.00000 0.07803 0.07711 0.45725 D61 2.46483 -0.00194 0.00000 0.11881 0.11746 2.58229 D62 -1.69412 -0.00186 0.00000 0.10203 0.10178 -1.59234 D63 -1.63684 -0.00162 0.00000 0.09089 0.09148 -1.54536 D64 0.44784 -0.00093 0.00000 0.13167 0.13184 0.57967 D65 2.57208 -0.00085 0.00000 0.11490 0.11615 2.68823 D66 2.59032 -0.00230 0.00000 0.09988 0.09964 2.68995 D67 -1.60819 -0.00161 0.00000 0.14067 0.13999 -1.46820 D68 0.51605 -0.00153 0.00000 0.12389 0.12431 0.64036 D69 0.75688 -0.00024 0.00000 0.03808 0.03884 0.79572 D70 -1.30310 -0.00168 0.00000 0.01227 0.01489 -1.28821 D71 2.83032 -0.00049 0.00000 0.04130 0.04279 2.87310 D72 -1.79135 -0.00029 0.00000 0.02874 0.02863 -1.76273 D73 0.30681 -0.00046 0.00000 0.01216 0.01153 0.31833 D74 2.38950 0.00009 0.00000 0.02466 0.02447 2.41397 D75 2.01649 -0.00082 0.00000 0.02230 0.02242 2.03891 D76 -0.09795 -0.00129 0.00000 0.02009 0.02070 -0.07725 D77 -2.15991 -0.00113 0.00000 0.01689 0.01701 -2.14291 Item Value Threshold Converged? Maximum Force 0.006990 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.274683 0.001800 NO RMS Displacement 0.058733 0.001200 NO Predicted change in Energy=-6.346868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994328 -0.619525 1.570688 2 6 0 1.042738 -1.253780 0.207909 3 6 0 1.270247 1.344903 0.224523 4 6 0 1.166594 0.707271 1.582635 5 1 0 0.855600 -1.211442 2.470536 6 1 0 1.175184 1.307217 2.486260 7 6 0 -0.048745 -0.587859 -0.778357 8 1 0 0.207448 -0.843352 -1.805079 9 6 0 -0.053750 0.939378 -0.516219 10 1 0 -0.112244 1.507941 -1.456136 11 1 0 1.348358 2.434148 0.255620 12 1 0 0.927268 -2.341309 0.212926 13 6 0 2.293618 0.685696 -0.760933 14 1 0 1.860329 0.769997 -1.769014 15 1 0 3.258272 1.197283 -0.794454 16 6 0 2.388955 -0.819522 -0.444026 17 1 0 2.590315 -1.375906 -1.358214 18 1 0 3.185392 -1.011529 0.280788 19 6 0 -2.021791 -0.064046 0.227815 20 1 0 -2.099325 -0.429273 1.262956 21 8 0 -1.387211 -1.008707 -0.608628 22 8 0 -1.247899 1.130266 0.232690 23 1 0 -3.025370 0.125435 -0.175856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503924 0.000000 3 C 2.397347 2.608676 0.000000 4 C 1.337986 2.398110 1.503924 0.000000 5 H 1.085973 2.270747 3.428033 2.136948 0.000000 6 H 2.140868 3.430325 2.264047 1.084687 2.538902 7 C 2.570412 1.614778 2.545796 2.954437 3.429578 8 H 3.473483 2.217720 3.168168 3.847207 4.340101 9 C 2.807816 2.556676 1.570388 2.438914 3.791260 10 H 3.861642 3.424928 2.182310 3.392732 4.873451 11 H 3.343600 3.700877 1.092485 2.185432 4.294065 12 H 2.193754 1.093654 3.702153 3.350705 2.525577 13 C 2.971231 2.502982 1.566195 2.600569 4.013654 14 H 3.719454 2.944886 2.157059 3.423267 4.786373 15 H 3.744347 3.452685 2.238828 3.204026 4.715395 16 C 2.458466 1.557530 2.526500 2.816491 3.316542 17 H 3.420198 2.205142 3.413274 3.874945 4.206615 18 H 2.572600 2.157536 3.037058 2.953748 3.203575 19 C 3.347960 3.287430 3.580874 3.549121 3.824355 20 H 3.114737 3.415479 3.947158 3.472773 3.286582 21 O 3.251555 2.575160 3.646328 3.777319 3.814781 22 O 3.143182 3.306253 2.527289 2.798401 3.862158 23 H 4.445600 4.312657 4.483272 4.582945 4.883908 6 7 8 9 10 6 H 0.000000 7 C 3.968254 0.000000 8 H 4.896636 1.088609 0.000000 9 C 3.265037 1.549579 2.215290 0.000000 10 H 4.152137 2.203587 2.398446 1.100059 0.000000 11 H 2.505138 3.486192 4.036108 2.189973 2.433378 12 H 4.305955 2.238266 2.614261 3.500994 4.322394 13 C 3.490193 2.666254 2.789324 2.373683 2.635823 14 H 4.343430 2.543568 2.310024 2.293879 2.129201 15 H 3.887727 3.758105 3.806978 3.333679 3.448870 16 C 3.818748 2.471402 2.571382 3.010938 3.563348 17 H 4.897113 2.814586 2.482208 3.613942 3.953478 18 H 3.779104 3.429421 3.639680 3.864362 4.498782 19 C 4.147478 2.275889 3.116004 2.331015 2.992191 20 H 3.903111 2.897755 3.860764 3.036947 3.885197 21 O 4.637640 1.413299 2.000444 2.362561 2.945732 22 O 3.313792 2.326400 3.188370 1.422426 2.069899 23 H 5.111567 3.119630 3.747536 3.099819 3.469402 11 12 13 14 15 11 H 0.000000 12 H 4.794177 0.000000 13 C 2.232483 3.460935 0.000000 14 H 2.670329 3.805118 1.100487 0.000000 15 H 2.506045 4.355460 1.092430 1.756868 0.000000 16 C 3.486935 2.209966 1.541168 2.135793 2.223964 17 H 4.320119 2.483186 2.166789 2.303592 2.717590 18 H 3.904871 2.621458 2.181975 3.021807 2.457704 19 C 4.195194 3.726003 4.490265 4.444526 5.524042 20 H 4.593520 3.730779 4.963590 5.129323 5.965104 21 O 4.481464 2.794207 4.054960 3.880310 5.146012 22 O 2.905371 4.096777 3.705032 3.714524 4.622238 23 H 4.964457 4.675396 5.380320 5.179157 6.404348 16 17 18 19 20 16 C 0.000000 17 H 1.088966 0.000000 18 H 1.093862 1.781351 0.000000 19 C 4.525129 5.050543 5.292946 0.000000 20 H 4.817752 5.455215 5.406654 1.100417 0.000000 21 O 3.784483 4.064164 4.658301 1.412344 2.084629 22 O 4.181665 4.852191 4.923785 1.423135 2.053908 23 H 5.502706 5.931940 6.330464 1.098192 1.798733 21 22 23 21 O 0.000000 22 O 2.302701 0.000000 23 H 2.038905 2.082307 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628559 -0.096949 1.643550 2 6 0 0.649448 -1.167161 0.587142 3 6 0 0.905316 1.270451 -0.306038 4 6 0 0.815346 1.147952 1.190185 5 1 0 0.497073 -0.335820 2.694735 6 1 0 0.844120 2.025066 1.827672 7 6 0 -0.449572 -0.870078 -0.558024 8 1 0 -0.211742 -1.471391 -1.433768 9 6 0 -0.434063 0.652619 -0.844987 10 1 0 -0.500625 0.858680 -1.923521 11 1 0 0.995683 2.300861 -0.657621 12 1 0 0.522295 -2.182798 0.972360 13 6 0 1.906443 0.293345 -1.010295 14 1 0 1.458874 0.027607 -1.979902 15 1 0 2.875963 0.746201 -1.230193 16 6 0 1.990260 -1.008249 -0.189304 17 1 0 2.171713 -1.851463 -0.854071 18 1 0 2.795458 -0.947801 0.548623 19 6 0 -2.401361 0.002023 0.222766 20 1 0 -2.467159 0.021811 1.321036 21 8 0 -1.789793 -1.184645 -0.238232 22 8 0 -1.614593 1.111016 -0.197287 23 1 0 -3.408829 0.054357 -0.211165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109850 1.1568148 1.0695981 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8086351980 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.32D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997792 0.065371 0.005960 0.010120 Ang= 7.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.588020147 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0092 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 -0.001673060 -0.001469477 0.001279018 2 6 -0.011153415 0.007293398 -0.018945327 3 6 -0.019033945 -0.002617077 -0.011174721 4 6 0.008857566 -0.000387064 -0.000239020 5 1 -0.000102377 -0.000605232 -0.000248837 6 1 -0.000210041 0.000212018 0.000212861 7 6 0.012115539 -0.009331748 0.013264502 8 1 0.003177008 -0.001255751 -0.002361308 9 6 -0.006850163 -0.002910826 -0.002334169 10 1 -0.001373121 -0.000075558 0.000076832 11 1 0.002153833 -0.000572096 0.000891970 12 1 -0.000765786 0.001181480 0.001148280 13 6 0.002087428 0.000325971 0.002875969 14 1 0.005958511 0.005804844 0.001361310 15 1 0.001645576 -0.002130957 0.003951196 16 6 0.003063109 0.002653902 0.006971280 17 1 0.001474093 -0.004073650 -0.002048813 18 1 0.002369529 -0.001506665 -0.002975719 19 6 0.001060341 0.003251433 0.002610821 20 1 0.000099715 -0.000919052 -0.000043783 21 8 -0.000204284 0.004016867 0.006102003 22 8 -0.002807473 0.001962614 -0.000704145 23 1 0.000111415 0.001152626 0.000329799 ------------------------------------------------------------------- Cartesian Forces: Max 0.019033945 RMS 0.005265512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014514411 RMS 0.003939387 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00643 0.00026 0.01022 0.01188 0.01361 Eigenvalues --- 0.01546 0.02044 0.02329 0.02697 0.02776 Eigenvalues --- 0.02984 0.03435 0.03974 0.04174 0.04240 Eigenvalues --- 0.04894 0.05408 0.05671 0.06274 0.06888 Eigenvalues --- 0.07413 0.07915 0.08378 0.08702 0.08907 Eigenvalues --- 0.09860 0.10918 0.10970 0.11086 0.11983 Eigenvalues --- 0.12836 0.13860 0.14344 0.16128 0.17248 Eigenvalues --- 0.17845 0.19774 0.21938 0.22222 0.23713 Eigenvalues --- 0.24486 0.26193 0.26654 0.27320 0.28548 Eigenvalues --- 0.31488 0.32020 0.32101 0.32941 0.33454 Eigenvalues --- 0.34487 0.34803 0.34984 0.35264 0.35743 Eigenvalues --- 0.35903 0.36441 0.42048 0.44555 0.45654 Eigenvalues --- 0.49427 0.58193 1.15833 Eigenvectors required to have negative eigenvalues: D56 D51 D57 D64 D65 1 -0.30318 0.22844 0.20229 0.18648 0.18206 D58 D67 D68 D63 D59 1 0.18001 0.17969 0.17527 0.16965 0.16413 RFO step: Lambda0=2.598268136D-03 Lambda=-9.28340922D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.04859104 RMS(Int)= 0.00246159 Iteration 2 RMS(Cart)= 0.00298663 RMS(Int)= 0.00107979 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00107978 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84201 0.00357 0.00000 0.00857 0.00864 2.85064 R2 2.52843 0.00062 0.00000 -0.00662 -0.00582 2.52261 R3 2.05219 0.00014 0.00000 0.00020 0.00020 2.05239 R4 2.06671 -0.00109 0.00000 -0.00170 -0.00170 2.06500 R5 2.94330 0.00205 0.00000 0.00897 0.00817 2.95148 R6 2.84200 -0.00371 0.00000 0.01437 0.01491 2.85692 R7 2.96760 -0.01358 0.00000 -0.01242 -0.01351 2.95409 R8 2.06450 -0.00039 0.00000 -0.00223 -0.00223 2.06227 R9 2.95968 -0.00289 0.00000 0.01066 0.01106 2.97074 R10 2.04976 0.00029 0.00000 0.00280 0.00280 2.05256 R11 2.05717 0.00755 0.00000 0.03303 0.03242 2.08959 R12 2.92828 0.00019 0.00000 -0.00819 -0.00840 2.91988 R13 2.67075 0.00266 0.00000 0.02513 0.02481 2.69555 R14 4.69069 -0.00537 0.00000 0.15374 0.15316 4.84385 R15 2.07881 0.00087 0.00000 0.00098 0.00109 2.07990 R16 2.68799 0.00097 0.00000 0.01218 0.01266 2.70065 R17 4.02361 0.00722 0.00000 0.02540 0.02642 4.05002 R18 2.07962 -0.00069 0.00000 0.00191 0.00254 2.08216 R19 2.06439 0.00033 0.00000 -0.00287 -0.00287 2.06153 R20 2.91239 -0.00023 0.00000 0.00522 0.00496 2.91735 R21 2.05785 0.00152 0.00000 0.00352 0.00424 2.06209 R22 2.06710 0.00002 0.00000 0.00051 0.00051 2.06761 R23 2.07949 0.00026 0.00000 0.00193 0.00193 2.08142 R24 2.66894 0.00100 0.00000 0.00283 0.00233 2.67127 R25 2.68934 -0.00514 0.00000 -0.01918 -0.01924 2.67010 R26 2.07528 -0.00002 0.00000 -0.00043 -0.00043 2.07485 A1 2.00662 0.00196 0.00000 -0.02270 -0.02440 1.98222 A2 2.12361 -0.00172 0.00000 0.02071 0.02111 2.14472 A3 2.15262 -0.00025 0.00000 0.00307 0.00350 2.15612 A4 1.99524 -0.00225 0.00000 -0.00843 -0.00853 1.98671 A5 1.86453 -0.00271 0.00000 -0.06934 -0.07211 1.79241 A6 1.95027 0.00053 0.00000 0.00329 0.00276 1.95303 A7 1.83213 -0.00783 0.00000 0.03964 0.04194 1.87407 A8 1.98444 0.00296 0.00000 -0.00644 -0.01095 1.97349 A9 2.02059 -0.00119 0.00000 -0.07777 -0.07990 1.94069 A10 1.90834 0.00364 0.00000 0.04335 0.04325 1.95159 A11 1.71673 0.00666 0.00000 0.04818 0.04880 1.76553 A12 1.97234 -0.00372 0.00000 -0.02185 -0.02570 1.94664 A13 2.00561 -0.00514 0.00000 0.00925 0.00717 2.01278 A14 2.16149 0.00255 0.00000 0.01068 0.00980 2.17129 A15 2.11443 0.00240 0.00000 -0.02475 -0.02529 2.08915 A16 1.97319 -0.00474 0.00000 -0.01713 -0.01599 1.95720 A17 1.84031 0.00473 0.00000 0.05621 0.05591 1.89622 A18 1.84430 -0.00677 0.00000 -0.04556 -0.04526 1.79904 A19 1.67748 0.00427 0.00000 0.04665 0.04503 1.72251 A20 1.90878 -0.00747 0.00000 -0.05164 -0.05161 1.85716 A21 1.89061 0.00076 0.00000 -0.05349 -0.05307 1.83754 A22 2.00953 -0.00274 0.00000 -0.01559 -0.01422 1.99531 A23 1.94446 0.00531 0.00000 0.05662 0.05418 1.99864 A24 1.79676 0.00357 0.00000 0.02190 0.01943 1.81619 A25 1.91331 0.00091 0.00000 0.04954 0.04780 1.96111 A26 1.46778 0.00071 0.00000 -0.00773 -0.00884 1.45894 A27 1.86175 -0.00238 0.00000 -0.04701 -0.04808 1.81367 A28 1.98142 -0.00280 0.00000 0.02016 0.02013 2.00156 A29 1.89876 0.00464 0.00000 0.00293 0.00262 1.90138 A30 1.85844 0.00326 0.00000 0.01159 0.01220 1.87064 A31 1.86245 -0.00248 0.00000 -0.00519 -0.00461 1.85784 A32 1.99222 -0.00053 0.00000 0.01146 0.01075 2.00298 A33 1.83041 -0.00215 0.00000 0.01829 0.01666 1.84707 A34 1.88064 -0.00839 0.00000 -0.02969 -0.03261 1.84803 A35 1.94847 -0.00386 0.00000 0.03938 0.04106 1.98953 A36 1.87866 0.00919 0.00000 -0.00243 -0.00221 1.87645 A37 1.91540 0.00720 0.00000 0.02884 0.03003 1.94543 A38 1.93128 -0.00008 0.00000 -0.00954 -0.00978 1.92150 A39 1.90917 -0.00410 0.00000 -0.02711 -0.02754 1.88163 A40 1.43438 -0.01046 0.00000 -0.11377 -0.11240 1.32198 A41 1.94633 -0.00095 0.00000 -0.00398 -0.00371 1.94262 A42 1.88981 0.00167 0.00000 0.00723 0.00756 1.89737 A43 1.91628 0.00009 0.00000 0.00096 0.00094 1.91722 A44 1.89548 -0.00153 0.00000 -0.00135 -0.00214 1.89334 A45 1.88421 0.00191 0.00000 0.00040 0.00052 1.88473 A46 1.93201 -0.00126 0.00000 -0.00343 -0.00337 1.92864 A47 1.87284 0.00413 0.00000 0.00795 0.00660 1.87944 A48 1.91995 -0.00029 0.00000 -0.01795 -0.01757 1.90238 D1 3.11469 0.00045 0.00000 0.00006 0.00043 3.11512 D2 0.94784 0.00332 0.00000 0.05358 0.05256 1.00040 D3 0.00017 0.00062 0.00000 -0.04314 -0.04301 -0.04284 D4 -2.16668 0.00348 0.00000 0.01038 0.00912 -2.15756 D5 0.08009 0.00399 0.00000 0.04407 0.04415 0.12424 D6 -3.12270 0.00053 0.00000 -0.04621 -0.04695 3.11354 D7 -3.08908 0.00380 0.00000 0.08837 0.08822 -3.00086 D8 -0.00868 0.00034 0.00000 -0.00191 -0.00288 -0.01156 D9 -1.21699 -0.00416 0.00000 -0.10053 -0.09907 -1.31607 D10 2.96181 -0.00525 0.00000 -0.14072 -0.13960 2.82222 D11 0.86640 -0.00381 0.00000 -0.12932 -0.12876 0.73763 D12 2.87197 0.00025 0.00000 -0.04292 -0.04246 2.82951 D13 0.76759 -0.00084 0.00000 -0.08311 -0.08299 0.68460 D14 -1.32783 0.00060 0.00000 -0.07171 -0.07215 -1.39998 D15 0.99418 -0.00225 0.00000 -0.04705 -0.04762 0.94656 D16 -2.08803 0.00109 0.00000 0.03924 0.03759 -2.05044 D17 3.07912 -0.00128 0.00000 0.02845 0.02851 3.10763 D18 -0.00309 0.00205 0.00000 0.11474 0.11372 0.11064 D19 -0.87740 -0.00506 0.00000 -0.09432 -0.09247 -0.96988 D20 2.32357 -0.00172 0.00000 -0.00803 -0.00726 2.31631 D21 -1.17599 0.00428 0.00000 0.02848 0.02949 -1.14650 D22 2.98488 0.00186 0.00000 0.02360 0.02377 3.00865 D23 0.83625 0.00199 0.00000 0.01123 0.01161 0.84786 D24 2.97210 0.00338 0.00000 -0.01039 -0.00980 2.96230 D25 0.84978 0.00096 0.00000 -0.01527 -0.01551 0.83427 D26 -1.29885 0.00109 0.00000 -0.02764 -0.02767 -1.32652 D27 0.91173 0.00308 0.00000 -0.02423 -0.02311 0.88862 D28 -1.21059 0.00066 0.00000 -0.02912 -0.02882 -1.23941 D29 2.92396 0.00079 0.00000 -0.04148 -0.04098 2.88298 D30 2.53309 -0.00041 0.00000 0.00465 0.00314 2.53623 D31 -1.70877 0.00050 0.00000 -0.00004 -0.00202 -1.71079 D32 0.53002 0.00144 0.00000 0.03337 0.03109 0.56110 D33 0.59301 0.00528 0.00000 -0.04232 -0.04232 0.55068 D34 2.63433 0.00619 0.00000 -0.04702 -0.04748 2.58685 D35 -1.41006 0.00713 0.00000 -0.01361 -0.01438 -1.42444 D36 -1.41793 -0.00113 0.00000 -0.10999 -0.10863 -1.52656 D37 0.62340 -0.00021 0.00000 -0.11469 -0.11379 0.50961 D38 2.86219 0.00073 0.00000 -0.08128 -0.08069 2.78150 D39 1.72708 0.00560 0.00000 0.03830 0.03822 1.76530 D40 -2.54953 -0.00206 0.00000 0.00875 0.00861 -2.54092 D41 -1.77639 -0.00413 0.00000 0.07382 0.07512 -1.70127 D42 0.31310 -0.00472 0.00000 0.00916 0.00789 0.32099 D43 2.36222 0.00080 0.00000 0.10554 0.10630 2.46852 D44 2.50261 -0.00335 0.00000 0.04238 0.04302 2.54563 D45 -1.69108 -0.00394 0.00000 -0.02227 -0.02421 -1.71529 D46 0.35804 0.00158 0.00000 0.07410 0.07419 0.43223 D47 -2.50880 0.00507 0.00000 -0.05408 -0.05373 -2.56254 D48 -0.41502 -0.00132 0.00000 -0.06843 -0.06840 -0.48342 D49 -0.30122 0.00148 0.00000 -0.03580 -0.03721 -0.33843 D50 0.89597 -0.00464 0.00000 0.02171 0.01976 0.91573 D51 -1.20425 0.00086 0.00000 0.08553 0.08639 -1.11785 D52 3.10176 -0.00695 0.00000 -0.00125 -0.00369 3.09806 D53 -2.24564 0.00566 0.00000 -0.00024 -0.00059 -2.24624 D54 -0.16997 -0.00253 0.00000 -0.05694 -0.05792 -0.22790 D55 1.90104 0.00592 0.00000 0.04278 0.04295 1.94399 D56 -0.55551 0.00747 0.00000 -0.09702 -0.09851 -0.65402 D57 -0.13601 -0.00380 0.00000 0.07331 0.07247 -0.06354 D58 -2.25734 -0.00099 0.00000 0.06849 0.06808 -2.18926 D59 1.89147 -0.00081 0.00000 0.05154 0.05123 1.94270 D60 0.45725 0.00480 0.00000 0.04583 0.04532 0.50257 D61 2.58229 -0.00081 0.00000 0.09271 0.09290 2.67518 D62 -1.59234 -0.00127 0.00000 0.07161 0.07158 -1.52076 D63 -1.54536 0.00658 0.00000 0.10175 0.10198 -1.44338 D64 0.57967 0.00097 0.00000 0.14863 0.14956 0.72924 D65 2.68823 0.00051 0.00000 0.12753 0.12825 2.81648 D66 2.68995 0.00449 0.00000 0.08433 0.08373 2.77369 D67 -1.46820 -0.00112 0.00000 0.13121 0.13131 -1.33688 D68 0.64036 -0.00158 0.00000 0.11011 0.11000 0.75036 D69 0.79572 -0.01451 0.00000 0.00769 0.00736 0.80308 D70 -1.28821 -0.00631 0.00000 0.00080 0.00047 -1.28774 D71 2.87310 -0.00815 0.00000 0.01161 0.01163 2.88473 D72 -1.76273 0.00074 0.00000 0.03805 0.03827 -1.72446 D73 0.31833 0.00125 0.00000 0.04370 0.04398 0.36231 D74 2.41397 -0.00003 0.00000 0.03904 0.03903 2.45300 D75 2.03891 0.00008 0.00000 0.01015 0.01002 2.04893 D76 -0.07725 0.00114 0.00000 0.01145 0.01129 -0.06596 D77 -2.14291 0.00049 0.00000 0.01381 0.01392 -2.12899 Item Value Threshold Converged? Maximum Force 0.014514 0.000450 NO RMS Force 0.003939 0.000300 NO Maximum Displacement 0.261833 0.001800 NO RMS Displacement 0.049168 0.001200 NO Predicted change in Energy=-3.768979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017337 -0.638778 1.538895 2 6 0 1.008276 -1.240016 0.155425 3 6 0 1.227101 1.341047 0.186008 4 6 0 1.217466 0.681022 1.546104 5 1 0 0.859364 -1.226630 2.438360 6 1 0 1.231942 1.294699 2.442181 7 6 0 -0.045027 -0.573627 -0.768669 8 1 0 0.290504 -0.822877 -1.792391 9 6 0 -0.106275 0.951920 -0.531209 10 1 0 -0.128382 1.556657 -1.450558 11 1 0 1.359593 2.423094 0.236655 12 1 0 0.870907 -2.324059 0.146031 13 6 0 2.288560 0.673483 -0.762143 14 1 0 1.821995 0.723547 -1.759062 15 1 0 3.240260 1.203040 -0.824819 16 6 0 2.404331 -0.824794 -0.408497 17 1 0 2.728871 -1.413971 -1.267733 18 1 0 3.137798 -0.966762 0.390872 19 6 0 -2.034904 -0.060766 0.248801 20 1 0 -2.091709 -0.458495 1.274350 21 8 0 -1.405292 -0.977734 -0.623527 22 8 0 -1.278168 1.132328 0.266609 23 1 0 -3.046242 0.130957 -0.133250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508495 0.000000 3 C 2.407075 2.590502 0.000000 4 C 1.334907 2.380784 1.511815 0.000000 5 H 1.086077 2.287826 3.435300 2.136234 0.000000 6 H 2.144835 3.421120 2.256654 1.086169 2.548712 7 C 2.541203 1.551602 2.489115 2.919967 3.395493 8 H 3.414622 2.117354 3.077961 3.777105 4.287876 9 C 2.842209 2.553091 1.563237 2.478085 3.807478 10 H 3.881937 3.419437 2.135923 3.399709 4.883238 11 H 3.344851 3.680814 1.091305 2.183958 4.291646 12 H 2.191274 1.092752 3.682590 3.333289 2.541507 13 C 2.938165 2.478414 1.572046 2.544661 3.987010 14 H 3.657858 2.860590 2.125677 3.360265 4.727389 15 H 3.731062 3.451254 2.256907 3.159980 4.713842 16 C 2.398060 1.561854 2.535779 2.737991 3.263893 17 H 3.377489 2.239662 3.458150 3.819819 4.155151 18 H 2.433493 2.159854 3.003118 2.781623 3.074248 19 C 3.363720 3.265010 3.551013 3.579268 3.811850 20 H 3.125484 3.387134 3.929037 3.510411 3.264013 21 O 3.264979 2.549680 3.600220 3.786506 3.816513 22 O 3.166207 3.296696 2.515239 2.840594 3.853600 23 H 4.461080 4.289757 4.452831 4.615410 4.869290 6 7 8 9 10 6 H 0.000000 7 C 3.928212 0.000000 8 H 4.827218 1.105764 0.000000 9 C 3.278624 1.545132 2.213124 0.000000 10 H 4.131890 2.238310 2.440185 1.100635 0.000000 11 H 2.480708 3.458898 3.974457 2.214213 2.410699 12 H 4.300937 2.177067 2.519503 3.485050 4.313656 13 C 3.430749 2.645932 2.700506 2.422002 2.663742 14 H 4.280750 2.479780 2.176695 2.297390 2.143180 15 H 3.836018 3.735346 3.706966 3.368763 3.444466 16 C 3.740737 2.488406 2.526545 3.078135 3.629303 17 H 4.831268 2.941046 2.563258 3.765363 4.125767 18 H 3.599217 3.410200 3.590881 3.880153 4.519562 19 C 4.161788 2.293007 3.186660 2.313776 3.023028 20 H 3.934993 2.894147 3.900336 3.031709 3.916709 21 O 4.638698 1.426425 2.065418 2.327989 2.955946 22 O 3.325677 2.345788 3.243924 1.429123 2.109674 23 H 5.127378 3.147617 3.846613 3.078272 3.504544 11 12 13 14 15 11 H 0.000000 12 H 4.773100 0.000000 13 C 2.218494 3.437990 0.000000 14 H 2.661797 3.717774 1.101834 0.000000 15 H 2.480356 4.358533 1.090913 1.764709 0.000000 16 C 3.472244 2.215104 1.543795 2.135532 2.232535 17 H 4.342945 2.505797 2.192478 2.373354 2.703042 18 H 3.831047 2.653488 2.177396 3.034913 2.489266 19 C 4.206224 3.684670 4.500385 4.418408 5.529667 20 H 4.614309 3.678386 4.961394 5.090765 5.966330 21 O 4.466557 2.754249 4.048490 3.820887 5.135898 22 O 2.936793 4.071814 3.740376 3.725782 4.648914 23 H 4.980172 4.631323 5.399070 5.166640 6.414651 16 17 18 19 20 16 C 0.000000 17 H 1.091211 0.000000 18 H 1.094130 1.765839 0.000000 19 C 4.552207 5.179246 5.253367 0.000000 20 H 4.814616 5.532911 5.327909 1.101438 0.000000 21 O 3.818751 4.206733 4.654975 1.413576 2.083918 22 O 4.224559 4.989409 4.891051 1.412955 2.051367 23 H 5.540575 6.084882 6.302543 1.097964 1.799979 21 22 23 21 O 0.000000 22 O 2.293658 0.000000 23 H 2.040168 2.070923 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666966 -0.201535 1.614253 2 6 0 0.640192 -1.189440 0.474567 3 6 0 0.850401 1.282140 -0.272297 4 6 0 0.862560 1.059674 1.223012 5 1 0 0.523952 -0.492929 2.650689 6 1 0 0.887723 1.913499 1.893917 7 6 0 -0.428565 -0.829336 -0.591057 8 1 0 -0.106863 -1.374010 -1.498003 9 6 0 -0.491742 0.697375 -0.820395 10 1 0 -0.529132 0.999097 -1.878206 11 1 0 0.979819 2.329577 -0.549915 12 1 0 0.506496 -2.226425 0.792209 13 6 0 1.900499 0.360285 -0.992578 14 1 0 1.419529 0.109979 -1.951772 15 1 0 2.849345 0.845870 -1.224936 16 6 0 2.026565 -0.963459 -0.208288 17 1 0 2.340822 -1.783199 -0.856371 18 1 0 2.771899 -0.860250 0.586032 19 6 0 -2.405445 -0.033444 0.255338 20 1 0 -2.446161 -0.105780 1.353644 21 8 0 -1.785189 -1.170145 -0.311576 22 8 0 -1.652710 1.109518 -0.096043 23 1 0 -3.422817 0.036043 -0.151664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0495677 1.1511098 1.0648726 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8306085829 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.76D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999574 -0.028401 -0.004153 -0.005350 Ang= -3.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585698021 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0091 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 -0.008927368 0.000174735 0.002701062 2 6 0.004084971 -0.003556375 0.006043355 3 6 0.002452444 -0.005715757 0.002769301 4 6 -0.005516893 0.010420508 0.002070474 5 1 0.002572350 -0.001482437 -0.000610658 6 1 0.001325320 -0.001933867 0.001080541 7 6 -0.003093464 -0.000584044 -0.013829423 8 1 -0.011531737 0.001235939 0.003246062 9 6 0.011740897 0.001242029 0.010262905 10 1 -0.008917485 -0.004436740 -0.001400915 11 1 -0.001223840 0.000577519 0.000435367 12 1 -0.000433686 -0.000146006 0.000996288 13 6 -0.008257166 -0.000783629 -0.006657352 14 1 0.011056106 0.004511468 -0.001470016 15 1 0.001381296 -0.000838676 0.004772468 16 6 0.002382251 0.005656709 0.000908852 17 1 -0.002021240 -0.001392945 -0.003815003 18 1 0.001185029 -0.002043216 -0.002748495 19 6 -0.000251543 -0.001902765 0.000747811 20 1 0.000077256 -0.000149250 -0.000246110 21 8 0.005774897 -0.003619937 0.002718572 22 8 0.006414558 0.005012074 -0.008001274 23 1 -0.000272952 -0.000245338 0.000026189 ------------------------------------------------------------------- Cartesian Forces: Max 0.013829423 RMS 0.004812095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008057250 RMS 0.002378626 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00160 0.00289 0.01035 0.01173 0.01381 Eigenvalues --- 0.01558 0.01995 0.02286 0.02716 0.02805 Eigenvalues --- 0.02945 0.03412 0.04074 0.04199 0.04360 Eigenvalues --- 0.05036 0.05376 0.05913 0.06396 0.06879 Eigenvalues --- 0.07532 0.07915 0.08291 0.08590 0.08908 Eigenvalues --- 0.09818 0.10961 0.10996 0.11190 0.11995 Eigenvalues --- 0.12858 0.13767 0.14554 0.16050 0.17253 Eigenvalues --- 0.17786 0.19669 0.21825 0.22252 0.23543 Eigenvalues --- 0.24378 0.26125 0.26623 0.27129 0.28512 Eigenvalues --- 0.31453 0.31918 0.32086 0.32987 0.33489 Eigenvalues --- 0.34554 0.34773 0.34967 0.35306 0.35720 Eigenvalues --- 0.35900 0.36324 0.41880 0.44268 0.45511 Eigenvalues --- 0.49184 0.58193 1.13628 Eigenvectors required to have negative eigenvalues: R14 R17 D45 D42 D56 1 -0.44324 -0.30443 -0.23465 -0.23385 -0.21539 D55 D51 A21 A40 D3 1 0.19866 0.18870 -0.16966 0.16602 -0.14581 RFO step: Lambda0=2.939972459D-03 Lambda=-1.13113515D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.04294454 RMS(Int)= 0.00350221 Iteration 2 RMS(Cart)= 0.00380267 RMS(Int)= 0.00048819 Iteration 3 RMS(Cart)= 0.00000819 RMS(Int)= 0.00048814 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85064 0.00131 0.00000 -0.01006 -0.00990 2.84074 R2 2.52261 0.00358 0.00000 0.00920 0.00923 2.53184 R3 2.05239 -0.00008 0.00000 0.00001 0.00001 2.05240 R4 2.06500 0.00019 0.00000 0.00098 0.00098 2.06598 R5 2.95148 0.00374 0.00000 -0.01109 -0.01099 2.94048 R6 2.85692 0.00197 0.00000 -0.00712 -0.00724 2.84967 R7 2.95409 -0.00239 0.00000 0.01726 0.01722 2.97132 R8 2.06227 0.00044 0.00000 0.00043 0.00043 2.06270 R9 2.97074 0.00174 0.00000 -0.00703 -0.00696 2.96378 R10 2.05256 -0.00018 0.00000 -0.00017 -0.00017 2.05239 R11 2.08959 -0.00752 0.00000 -0.00628 -0.00687 2.08272 R12 2.91988 0.00216 0.00000 0.00508 0.00349 2.92337 R13 2.69555 -0.00555 0.00000 -0.00452 -0.00474 2.69081 R14 4.84385 0.00322 0.00000 -0.23488 -0.23503 4.60882 R15 2.07990 -0.00010 0.00000 -0.00001 0.00029 2.08019 R16 2.70065 -0.00806 0.00000 -0.00871 -0.00873 2.69193 R17 4.05002 0.00104 0.00000 -0.10075 -0.10061 3.94941 R18 2.08216 -0.00180 0.00000 0.00099 0.00050 2.08266 R19 2.06153 0.00052 0.00000 0.00088 0.00088 2.06241 R20 2.91735 -0.00069 0.00000 -0.00111 -0.00024 2.91711 R21 2.06209 0.00364 0.00000 -0.00103 -0.00024 2.06185 R22 2.06761 -0.00095 0.00000 -0.00038 -0.00038 2.06723 R23 2.08142 -0.00018 0.00000 -0.00093 -0.00093 2.08048 R24 2.67127 0.00052 0.00000 0.00047 0.00081 2.67208 R25 2.67010 0.00403 0.00000 -0.00139 -0.00086 2.66924 R26 2.07485 0.00020 0.00000 0.00122 0.00122 2.07607 A1 1.98222 -0.00147 0.00000 0.00272 0.00257 1.98478 A2 2.14472 -0.00063 0.00000 -0.00109 -0.00121 2.14352 A3 2.15612 0.00213 0.00000 -0.00207 -0.00219 2.15393 A4 1.98671 -0.00103 0.00000 0.00417 0.00422 1.99094 A5 1.79241 0.00560 0.00000 0.02645 0.02617 1.81859 A6 1.95303 -0.00016 0.00000 -0.01053 -0.01059 1.94244 A7 1.87407 -0.00133 0.00000 0.01187 0.01208 1.88616 A8 1.97349 -0.00262 0.00000 0.00247 0.00250 1.97599 A9 1.94069 0.00557 0.00000 0.00810 0.00778 1.94847 A10 1.95159 0.00139 0.00000 -0.01925 -0.01938 1.93222 A11 1.76553 -0.00301 0.00000 -0.01479 -0.01489 1.75064 A12 1.94664 0.00006 0.00000 0.00965 0.00970 1.95634 A13 2.01278 -0.00082 0.00000 0.00359 0.00332 2.01610 A14 2.17129 -0.00173 0.00000 -0.00950 -0.00934 2.16195 A15 2.08915 0.00276 0.00000 0.00625 0.00636 2.09551 A16 1.95720 0.00142 0.00000 0.02801 0.02702 1.98422 A17 1.89622 -0.00202 0.00000 -0.01413 -0.01336 1.88286 A18 1.79904 0.00301 0.00000 0.00583 0.00545 1.80449 A19 1.72251 -0.00404 0.00000 0.00433 0.00232 1.72483 A20 1.85716 0.00438 0.00000 0.00192 0.00143 1.85859 A21 1.83754 0.00423 0.00000 -0.03424 -0.03392 1.80362 A22 1.99531 -0.00388 0.00000 -0.00398 -0.00388 1.99143 A23 1.99864 -0.00387 0.00000 0.01849 0.01823 2.01687 A24 1.81619 0.00039 0.00000 0.01080 0.01070 1.82689 A25 1.96111 -0.00136 0.00000 0.00826 0.00797 1.96908 A26 1.45894 -0.00156 0.00000 0.04769 0.04777 1.50671 A27 1.81367 0.00252 0.00000 0.01074 0.01049 1.82416 A28 2.00156 0.00027 0.00000 -0.00927 -0.00917 1.99238 A29 1.90138 -0.00170 0.00000 0.00710 0.00683 1.90822 A30 1.87064 -0.00076 0.00000 0.00255 0.00261 1.87324 A31 1.85784 -0.00031 0.00000 -0.00296 -0.00273 1.85510 A32 2.00298 0.00023 0.00000 -0.00619 -0.00612 1.99686 A33 1.84707 -0.00071 0.00000 -0.00613 -0.00631 1.84076 A34 1.84803 0.00153 0.00000 0.01840 0.01697 1.86499 A35 1.98953 0.00001 0.00000 -0.04461 -0.04491 1.94462 A36 1.87645 -0.00165 0.00000 0.01890 0.01874 1.89519 A37 1.94543 -0.00070 0.00000 -0.02613 -0.02520 1.92023 A38 1.92150 -0.00003 0.00000 0.01880 0.01826 1.93977 A39 1.88163 0.00078 0.00000 0.01743 0.01753 1.89916 A40 1.32198 0.00246 0.00000 0.10049 0.10117 1.42315 A41 1.94262 0.00042 0.00000 -0.00170 -0.00159 1.94103 A42 1.89737 -0.00044 0.00000 0.00176 0.00171 1.89908 A43 1.91722 -0.00004 0.00000 -0.00072 -0.00072 1.91650 A44 1.89334 0.00064 0.00000 0.00210 0.00187 1.89521 A45 1.88473 -0.00110 0.00000 0.00127 0.00128 1.88601 A46 1.92864 0.00055 0.00000 -0.00276 -0.00259 1.92605 A47 1.87944 -0.00196 0.00000 0.01456 0.01339 1.89282 A48 1.90238 -0.00023 0.00000 0.00398 0.00312 1.90550 D1 3.11512 -0.00047 0.00000 0.00255 0.00254 3.11766 D2 1.00040 -0.00338 0.00000 -0.00412 -0.00424 0.99616 D3 -0.04284 0.00179 0.00000 -0.02676 -0.02666 -0.06950 D4 -2.15756 -0.00112 0.00000 -0.03343 -0.03344 -2.19100 D5 0.12424 -0.00067 0.00000 -0.02434 -0.02416 0.10008 D6 3.11354 0.00119 0.00000 -0.02106 -0.02089 3.09265 D7 -3.00086 -0.00292 0.00000 0.00517 0.00522 -2.99564 D8 -0.01156 -0.00106 0.00000 0.00845 0.00849 -0.00307 D9 -1.31607 0.00264 0.00000 0.05157 0.05181 -1.26426 D10 2.82222 0.00242 0.00000 0.09935 0.09869 2.92091 D11 0.73763 0.00258 0.00000 0.09181 0.09189 0.82952 D12 2.82951 0.00049 0.00000 0.03568 0.03606 2.86556 D13 0.68460 0.00027 0.00000 0.08346 0.08295 0.76755 D14 -1.39998 0.00042 0.00000 0.07592 0.07614 -1.32384 D15 0.94656 0.00030 0.00000 0.01082 0.01090 0.95746 D16 -2.05044 -0.00107 0.00000 0.00918 0.00922 -2.04121 D17 3.10763 -0.00064 0.00000 -0.00347 -0.00340 3.10423 D18 0.11064 -0.00200 0.00000 -0.00511 -0.00507 0.10556 D19 -0.96988 0.00190 0.00000 0.01810 0.01827 -0.95160 D20 2.31631 0.00053 0.00000 0.01645 0.01660 2.33291 D21 -1.14650 -0.00402 0.00000 0.02391 0.02394 -1.12256 D22 3.00865 -0.00393 0.00000 0.01924 0.01951 3.02816 D23 0.84786 -0.00284 0.00000 0.03617 0.03582 0.88368 D24 2.96230 -0.00069 0.00000 0.02509 0.02514 2.98744 D25 0.83427 -0.00060 0.00000 0.02041 0.02070 0.85497 D26 -1.32652 0.00049 0.00000 0.03735 0.03702 -1.28950 D27 0.88862 0.00033 0.00000 0.03077 0.03038 0.91900 D28 -1.23941 0.00041 0.00000 0.02610 0.02594 -1.21347 D29 2.88298 0.00151 0.00000 0.04304 0.04226 2.92524 D30 2.53623 -0.00044 0.00000 0.03591 0.03579 2.57202 D31 -1.71079 0.00039 0.00000 0.04116 0.04092 -1.66987 D32 0.56110 -0.00059 0.00000 0.03117 0.03089 0.59199 D33 0.55068 0.00046 0.00000 0.02680 0.02669 0.57737 D34 2.58685 0.00129 0.00000 0.03205 0.03182 2.61867 D35 -1.42444 0.00032 0.00000 0.02206 0.02179 -1.40265 D36 -1.52656 0.00051 0.00000 0.05320 0.05327 -1.47329 D37 0.50961 0.00134 0.00000 0.05845 0.05840 0.56801 D38 2.78150 0.00037 0.00000 0.04845 0.04837 2.82987 D39 1.76530 -0.00178 0.00000 -0.02485 -0.02622 1.73908 D40 -2.54092 0.00144 0.00000 -0.01092 -0.01296 -2.55388 D41 -1.70127 -0.00529 0.00000 -0.05898 -0.05840 -1.75967 D42 0.32099 0.00063 0.00000 -0.08965 -0.08929 0.23171 D43 2.46852 -0.00310 0.00000 -0.06068 -0.05998 2.40854 D44 2.54563 -0.00530 0.00000 -0.05871 -0.05863 2.48700 D45 -1.71529 0.00062 0.00000 -0.08938 -0.08952 -1.80481 D46 0.43223 -0.00311 0.00000 -0.06041 -0.06021 0.37202 D47 -2.56254 0.00087 0.00000 0.03639 0.03741 -2.52512 D48 -0.48342 0.00313 0.00000 0.06517 0.06513 -0.41830 D49 -0.33843 0.00021 0.00000 0.06642 0.06736 -0.27107 D50 0.91573 0.00063 0.00000 -0.00656 -0.00594 0.90978 D51 -1.11785 -0.00539 0.00000 0.00336 0.00486 -1.11300 D52 3.09806 -0.00212 0.00000 -0.03014 -0.02903 3.06903 D53 -2.24624 0.00045 0.00000 0.02667 0.02732 -2.21892 D54 -0.22790 0.00404 0.00000 0.03373 0.03377 -0.19413 D55 1.94399 -0.00126 0.00000 0.06855 0.06872 2.01271 D56 -0.65402 0.00378 0.00000 0.01429 0.01443 -0.63959 D57 -0.06354 -0.00182 0.00000 -0.02381 -0.02424 -0.08778 D58 -2.18926 -0.00308 0.00000 -0.01992 -0.02038 -2.20964 D59 1.94270 -0.00275 0.00000 -0.01234 -0.01304 1.92966 D60 0.50257 -0.00247 0.00000 -0.05853 -0.05864 0.44393 D61 2.67518 -0.00186 0.00000 -0.11746 -0.11767 2.55752 D62 -1.52076 -0.00135 0.00000 -0.10005 -0.10020 -1.62096 D63 -1.44338 -0.00444 0.00000 -0.07266 -0.07250 -1.51588 D64 0.72924 -0.00383 0.00000 -0.13160 -0.13153 0.59770 D65 2.81648 -0.00332 0.00000 -0.11418 -0.11406 2.70242 D66 2.77369 -0.00342 0.00000 -0.07020 -0.07034 2.70335 D67 -1.33688 -0.00281 0.00000 -0.12914 -0.12937 -1.46625 D68 0.75036 -0.00230 0.00000 -0.11172 -0.11190 0.63846 D69 0.80308 0.00065 0.00000 -0.04063 -0.04004 0.76304 D70 -1.28774 -0.00084 0.00000 -0.01376 -0.01436 -1.30210 D71 2.88473 -0.00088 0.00000 -0.03239 -0.03265 2.85208 D72 -1.72446 -0.00101 0.00000 -0.04786 -0.04797 -1.77242 D73 0.36231 -0.00090 0.00000 -0.04538 -0.04563 0.31668 D74 2.45300 -0.00051 0.00000 -0.04676 -0.04694 2.40606 D75 2.04893 -0.00124 0.00000 0.00601 0.00587 2.05480 D76 -0.06596 -0.00186 0.00000 0.00577 0.00566 -0.06030 D77 -2.12899 -0.00124 0.00000 0.00455 0.00448 -2.12451 Item Value Threshold Converged? Maximum Force 0.008057 0.000450 NO RMS Force 0.002379 0.000300 NO Maximum Displacement 0.218122 0.001800 NO RMS Displacement 0.042908 0.001200 NO Predicted change in Energy=-3.711786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038514 -0.644507 1.557174 2 6 0 1.031046 -1.249893 0.181226 3 6 0 1.221477 1.340717 0.202568 4 6 0 1.207022 0.684641 1.560274 5 1 0 0.876969 -1.228959 2.458223 6 1 0 1.194552 1.294264 2.459036 7 6 0 -0.038070 -0.591996 -0.758902 8 1 0 0.263265 -0.886172 -1.777406 9 6 0 -0.100962 0.939141 -0.547223 10 1 0 -0.067617 1.547117 -1.464277 11 1 0 1.323591 2.426411 0.250386 12 1 0 0.917587 -2.337231 0.173056 13 6 0 2.289269 0.688968 -0.743373 14 1 0 1.849925 0.766983 -1.751097 15 1 0 3.246354 1.213039 -0.764549 16 6 0 2.394586 -0.819407 -0.432525 17 1 0 2.613446 -1.374652 -1.345910 18 1 0 3.184009 -1.017417 0.298426 19 6 0 -2.039305 -0.045462 0.239981 20 1 0 -2.122452 -0.388663 1.282754 21 8 0 -1.386138 -1.007371 -0.564702 22 8 0 -1.287354 1.149936 0.212551 23 1 0 -3.041405 0.123795 -0.177259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503257 0.000000 3 C 2.410300 2.597688 0.000000 4 C 1.339790 2.382260 1.507982 0.000000 5 H 1.086081 2.282300 3.436554 2.139419 0.000000 6 H 2.143953 3.418756 2.257107 1.086080 2.543131 7 C 2.554604 1.568336 2.499252 2.925514 3.404837 8 H 3.432031 2.134952 3.130095 3.807655 4.293564 9 C 2.869640 2.569815 1.572352 2.493418 3.832716 10 H 3.893059 3.426078 2.117247 3.393594 4.897434 11 H 3.349552 3.688575 1.091534 2.182466 4.293688 12 H 2.189914 1.093271 3.690599 3.337642 2.540060 13 C 2.938547 2.489416 1.568363 2.545205 3.990395 14 H 3.687187 2.910709 2.130944 3.374208 4.759076 15 H 3.703435 3.445014 2.247609 3.137337 4.686534 16 C 2.414213 1.556038 2.538831 2.764727 3.290490 17 H 3.382516 2.202657 3.421781 3.829441 4.184257 18 H 2.515284 2.168647 3.069448 2.897885 3.167319 19 C 3.401004 3.298661 3.543387 3.579786 3.850444 20 H 3.183154 3.449584 3.916557 3.509188 3.329317 21 O 3.242370 2.541260 3.591917 3.755383 3.782701 22 O 3.230742 3.336936 2.516094 2.873111 3.922560 23 H 4.499365 4.312816 4.449419 4.624143 4.912165 6 7 8 9 10 6 H 0.000000 7 C 3.928417 0.000000 8 H 4.854795 1.102130 0.000000 9 C 3.292728 1.546979 2.231093 0.000000 10 H 4.129091 2.252606 2.475566 1.100789 0.000000 11 H 2.485266 3.461729 4.026094 2.208507 2.376697 12 H 4.300020 2.197196 2.517540 3.505832 4.328931 13 C 3.438054 2.656617 2.766763 2.411278 2.609796 14 H 4.293339 2.528992 2.291529 2.298893 2.089938 15 H 3.822041 3.747749 3.785682 3.365528 3.403474 16 C 3.777408 2.464965 2.521050 3.055062 3.567547 17 H 4.859422 2.826245 2.438883 3.655071 3.967221 18 H 3.737652 3.417706 3.585672 3.915899 4.500780 19 C 4.144503 2.302480 3.174661 2.312209 3.054236 20 H 3.901077 2.924783 3.911999 3.032871 3.939007 21 O 4.593525 1.423916 2.050821 2.332572 3.012166 22 O 3.350728 2.353457 3.241925 1.424506 2.111224 23 H 5.124781 3.141765 3.808063 3.073738 3.539163 11 12 13 14 15 11 H 0.000000 12 H 4.781538 0.000000 13 C 2.222341 3.446626 0.000000 14 H 2.652671 3.769319 1.102096 0.000000 15 H 2.489856 4.348181 1.091381 1.766991 0.000000 16 C 3.485503 2.202736 1.543668 2.133523 2.228583 17 H 4.319718 2.471791 2.174089 2.309489 2.726664 18 H 3.914513 2.625699 2.190354 3.027277 2.471585 19 C 4.173648 3.741643 4.499214 4.444161 5.525496 20 H 4.567893 3.777590 4.972903 5.130259 5.964980 21 O 4.449478 2.760428 4.051925 3.876592 5.141025 22 O 2.906519 4.125973 3.730752 3.720898 4.638234 23 H 4.953596 4.674717 5.390360 5.178394 6.408376 16 17 18 19 20 16 C 0.000000 17 H 1.091085 0.000000 18 H 1.093931 1.776794 0.000000 19 C 4.550896 5.092140 5.313297 0.000000 20 H 4.850914 5.505523 5.433485 1.100944 0.000000 21 O 3.787700 4.091680 4.650949 1.414006 2.082800 22 O 4.225058 4.900875 4.969695 1.412502 2.051831 23 H 5.523114 5.965603 6.347000 1.098608 1.799646 21 22 23 21 O 0.000000 22 O 2.295181 0.000000 23 H 2.041950 2.069206 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690234 -0.272509 1.616890 2 6 0 0.665546 -1.210084 0.442104 3 6 0 0.838005 1.300133 -0.203689 4 6 0 0.849388 1.013582 1.276773 5 1 0 0.546911 -0.607182 2.640132 6 1 0 0.846658 1.832997 1.989599 7 6 0 -0.422739 -0.817894 -0.616906 8 1 0 -0.135283 -1.362231 -1.531103 9 6 0 -0.493118 0.716211 -0.803222 10 1 0 -0.478392 1.069163 -1.845788 11 1 0 0.933191 2.362153 -0.437137 12 1 0 0.559647 -2.263572 0.714485 13 6 0 1.895462 0.430891 -0.969171 14 1 0 1.439892 0.247004 -1.955710 15 1 0 2.848379 0.934761 -1.139982 16 6 0 2.016262 -0.947280 -0.284362 17 1 0 2.224739 -1.717293 -1.028730 18 1 0 2.818383 -0.949276 0.459468 19 6 0 -2.411934 -0.039433 0.242463 20 1 0 -2.476359 -0.104386 1.339598 21 8 0 -1.764645 -1.173487 -0.300079 22 8 0 -1.668955 1.111195 -0.102785 23 1 0 -3.421598 0.014505 -0.187200 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0317252 1.1507417 1.0631907 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9204638710 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.85D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 -0.019110 -0.000963 -0.002875 Ang= -2.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.588311001 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0092 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 -0.009200617 0.005201393 0.001875528 2 6 0.002226977 0.001703765 -0.001804190 3 6 -0.001367295 -0.006413667 -0.000277549 4 6 -0.005260170 0.004406967 0.002317516 5 1 0.002825645 -0.001328888 -0.000554557 6 1 0.001769349 -0.001259768 0.000759020 7 6 -0.004424217 -0.005549413 -0.003554907 8 1 -0.007789446 0.003100709 0.001738683 9 6 0.016562854 0.002962348 0.012527199 10 1 -0.011480675 -0.005777857 -0.002625132 11 1 0.000079295 0.000296048 0.000518093 12 1 -0.001686605 0.000582228 0.000752853 13 6 -0.005826995 0.000733089 -0.004767067 14 1 0.010065257 0.004829220 -0.000450024 15 1 0.001118836 -0.001200500 0.003848906 16 6 0.002539973 0.003109684 -0.000233507 17 1 0.001606908 -0.002311337 -0.002295540 18 1 0.000731417 -0.001350363 -0.002382515 19 6 -0.000378265 -0.002309585 0.000278859 20 1 0.000179973 -0.000218230 -0.000104925 21 8 0.002038871 -0.002293165 0.001884996 22 8 0.005871805 0.003340213 -0.007680440 23 1 -0.000202877 -0.000252891 0.000228702 ------------------------------------------------------------------- Cartesian Forces: Max 0.016562854 RMS 0.004423490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006920287 RMS 0.002327497 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00798 0.01149 0.01167 0.01468 Eigenvalues --- 0.01884 0.01938 0.02305 0.02655 0.02824 Eigenvalues --- 0.02970 0.03596 0.04052 0.04206 0.04383 Eigenvalues --- 0.05078 0.05405 0.06015 0.06394 0.06924 Eigenvalues --- 0.07803 0.07936 0.08313 0.08631 0.08933 Eigenvalues --- 0.09880 0.10983 0.11165 0.11260 0.12111 Eigenvalues --- 0.13060 0.13928 0.14762 0.16088 0.17603 Eigenvalues --- 0.17856 0.19782 0.21954 0.22362 0.23853 Eigenvalues --- 0.24512 0.26276 0.26912 0.27495 0.28581 Eigenvalues --- 0.31490 0.32039 0.32112 0.32997 0.33577 Eigenvalues --- 0.34554 0.34822 0.34986 0.35396 0.35757 Eigenvalues --- 0.35911 0.36514 0.42093 0.44399 0.45913 Eigenvalues --- 0.49588 0.58922 1.15661 Eigenvectors required to have negative eigenvalues: R14 D67 D68 D64 D65 1 -0.32480 -0.22903 -0.22006 -0.20958 -0.20061 D56 D61 D62 D66 D31 1 0.19759 -0.19697 -0.18799 -0.17418 0.16319 RFO step: Lambda0=8.908275528D-03 Lambda=-6.87742326D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.03818290 RMS(Int)= 0.00384892 Iteration 2 RMS(Cart)= 0.00435763 RMS(Int)= 0.00038789 Iteration 3 RMS(Cart)= 0.00000705 RMS(Int)= 0.00038784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84074 0.00288 0.00000 0.00259 0.00271 2.84345 R2 2.53184 -0.00258 0.00000 0.01062 0.01061 2.54245 R3 2.05240 -0.00017 0.00000 -0.00014 -0.00014 2.05226 R4 2.06598 -0.00041 0.00000 -0.00060 -0.00060 2.06539 R5 2.94048 0.00320 0.00000 0.00875 0.00880 2.94928 R6 2.84967 -0.00104 0.00000 0.00123 0.00110 2.85078 R7 2.97132 -0.00673 0.00000 0.00873 0.00865 2.97997 R8 2.06270 0.00032 0.00000 -0.00032 -0.00032 2.06238 R9 2.96378 0.00099 0.00000 0.00534 0.00518 2.96896 R10 2.05239 -0.00010 0.00000 -0.00086 -0.00086 2.05154 R11 2.08272 -0.00340 0.00000 -0.01480 -0.01500 2.06772 R12 2.92337 0.00205 0.00000 -0.00299 -0.00398 2.91939 R13 2.69081 -0.00254 0.00000 0.00462 0.00450 2.69531 R14 4.60882 0.00240 0.00000 0.25029 0.25038 4.85920 R15 2.08019 0.00039 0.00000 -0.00122 -0.00083 2.07936 R16 2.69193 -0.00692 0.00000 -0.00162 -0.00168 2.69025 R17 3.94941 0.00245 0.00000 0.08564 0.08565 4.03506 R18 2.08266 -0.00169 0.00000 -0.00478 -0.00523 2.07743 R19 2.06241 0.00033 0.00000 0.00226 0.00226 2.06467 R20 2.91711 -0.00154 0.00000 -0.00560 -0.00508 2.91203 R21 2.06185 0.00299 0.00000 0.00129 0.00163 2.06348 R22 2.06723 -0.00082 0.00000 -0.00002 -0.00002 2.06721 R23 2.08048 -0.00004 0.00000 0.00000 0.00000 2.08048 R24 2.67208 -0.00056 0.00000 0.00137 0.00166 2.67374 R25 2.66924 0.00396 0.00000 0.00189 0.00226 2.67150 R26 2.07607 0.00006 0.00000 -0.00047 -0.00047 2.07560 A1 1.98478 0.00009 0.00000 0.00073 0.00069 1.98547 A2 2.14352 -0.00119 0.00000 -0.00147 -0.00155 2.14196 A3 2.15393 0.00119 0.00000 0.00163 0.00155 2.15548 A4 1.99094 -0.00207 0.00000 0.00997 0.00982 2.00076 A5 1.81859 0.00526 0.00000 -0.00474 -0.00479 1.81380 A6 1.94244 -0.00042 0.00000 0.01856 0.01854 1.96098 A7 1.88616 -0.00508 0.00000 -0.02648 -0.02591 1.86024 A8 1.97599 -0.00160 0.00000 0.00165 0.00129 1.97727 A9 1.94847 0.00642 0.00000 0.02161 0.02099 1.96947 A10 1.93222 0.00324 0.00000 0.00208 0.00190 1.93412 A11 1.75064 -0.00091 0.00000 -0.00848 -0.00873 1.74191 A12 1.95634 -0.00207 0.00000 0.00688 0.00726 1.96361 A13 2.01610 -0.00407 0.00000 0.00259 0.00235 2.01846 A14 2.16195 0.00061 0.00000 -0.00756 -0.00753 2.15442 A15 2.09551 0.00344 0.00000 0.00743 0.00748 2.10299 A16 1.98422 -0.00294 0.00000 0.01080 0.00957 1.99379 A17 1.88286 -0.00067 0.00000 -0.02978 -0.02909 1.85377 A18 1.80449 0.00275 0.00000 -0.00967 -0.00980 1.79470 A19 1.72483 -0.00186 0.00000 -0.03780 -0.03850 1.68633 A20 1.85859 0.00333 0.00000 -0.00272 -0.00321 1.85539 A21 1.80362 0.00389 0.00000 0.03257 0.03272 1.83634 A22 1.99143 -0.00248 0.00000 0.00117 0.00144 1.99287 A23 2.01687 -0.00242 0.00000 -0.01264 -0.01279 2.00408 A24 1.82689 -0.00081 0.00000 -0.00120 -0.00117 1.82572 A25 1.96908 -0.00143 0.00000 -0.01699 -0.01716 1.95192 A26 1.50671 -0.00052 0.00000 -0.05561 -0.05548 1.45123 A27 1.82416 0.00233 0.00000 0.00529 0.00518 1.82934 A28 1.99238 -0.00099 0.00000 0.00950 0.00981 2.00220 A29 1.90822 -0.00058 0.00000 -0.00506 -0.00573 1.90249 A30 1.87324 0.00036 0.00000 -0.01280 -0.01274 1.86050 A31 1.85510 -0.00195 0.00000 0.00441 0.00458 1.85968 A32 1.99686 0.00092 0.00000 -0.00122 -0.00096 1.99590 A33 1.84076 -0.00197 0.00000 0.00314 0.00271 1.84347 A34 1.86499 -0.00390 0.00000 -0.00422 -0.00527 1.85972 A35 1.94462 0.00018 0.00000 0.03132 0.03075 1.97537 A36 1.89519 0.00242 0.00000 -0.02252 -0.02249 1.87270 A37 1.92023 0.00220 0.00000 0.02098 0.02172 1.94195 A38 1.93977 0.00010 0.00000 -0.01553 -0.01585 1.92391 A39 1.89916 -0.00100 0.00000 -0.01027 -0.01013 1.88903 A40 1.42315 -0.00205 0.00000 -0.07569 -0.07541 1.34774 A41 1.94103 0.00048 0.00000 0.00231 0.00234 1.94337 A42 1.89908 0.00002 0.00000 -0.00165 -0.00168 1.89740 A43 1.91650 -0.00007 0.00000 0.00192 0.00192 1.91842 A44 1.89521 0.00023 0.00000 -0.00402 -0.00407 1.89114 A45 1.88601 -0.00091 0.00000 -0.00169 -0.00170 1.88431 A46 1.92605 0.00025 0.00000 0.00314 0.00320 1.92925 A47 1.89282 -0.00223 0.00000 -0.00461 -0.00523 1.88759 A48 1.90550 0.00088 0.00000 -0.00271 -0.00330 1.90221 D1 3.11766 0.00065 0.00000 0.01401 0.01398 3.13164 D2 0.99616 -0.00122 0.00000 -0.01139 -0.01146 0.98470 D3 -0.06950 0.00282 0.00000 0.03516 0.03515 -0.03435 D4 -2.19100 0.00094 0.00000 0.00976 0.00971 -2.18129 D5 0.10008 0.00141 0.00000 0.00290 0.00297 0.10305 D6 3.09265 0.00150 0.00000 0.02253 0.02253 3.11518 D7 -2.99564 -0.00069 0.00000 -0.01830 -0.01829 -3.01393 D8 -0.00307 -0.00061 0.00000 0.00133 0.00127 -0.00180 D9 -1.26426 0.00089 0.00000 -0.03449 -0.03422 -1.29848 D10 2.92091 0.00056 0.00000 -0.07557 -0.07610 2.84481 D11 0.82952 0.00013 0.00000 -0.06754 -0.06742 0.76210 D12 2.86556 0.00030 0.00000 -0.05394 -0.05367 2.81189 D13 0.76755 -0.00003 0.00000 -0.09502 -0.09556 0.67199 D14 -1.32384 -0.00046 0.00000 -0.08699 -0.08687 -1.41071 D15 0.95746 -0.00089 0.00000 0.01802 0.01778 0.97524 D16 -2.04121 -0.00074 0.00000 0.00055 0.00021 -2.04100 D17 3.10423 -0.00149 0.00000 0.00262 0.00264 3.10687 D18 0.10556 -0.00135 0.00000 -0.01484 -0.01493 0.09063 D19 -0.95160 -0.00022 0.00000 0.03172 0.03218 -0.91942 D20 2.33291 -0.00007 0.00000 0.01425 0.01461 2.34752 D21 -1.12256 -0.00291 0.00000 -0.04416 -0.04432 -1.16687 D22 3.02816 -0.00364 0.00000 -0.04470 -0.04467 2.98349 D23 0.88368 -0.00312 0.00000 -0.04672 -0.04700 0.83669 D24 2.98744 0.00044 0.00000 -0.02951 -0.02978 2.95766 D25 0.85497 -0.00029 0.00000 -0.03005 -0.03013 0.82485 D26 -1.28950 0.00023 0.00000 -0.03206 -0.03246 -1.32196 D27 0.91900 0.00195 0.00000 -0.03375 -0.03426 0.88474 D28 -1.21347 0.00122 0.00000 -0.03430 -0.03461 -1.24808 D29 2.92524 0.00174 0.00000 -0.03631 -0.03694 2.88830 D30 2.57202 -0.00183 0.00000 -0.06274 -0.06312 2.50890 D31 -1.66987 -0.00043 0.00000 -0.06997 -0.07017 -1.74004 D32 0.59199 -0.00049 0.00000 -0.06821 -0.06841 0.52359 D33 0.57737 0.00201 0.00000 -0.03633 -0.03674 0.54064 D34 2.61867 0.00340 0.00000 -0.04356 -0.04379 2.57488 D35 -1.40265 0.00334 0.00000 -0.04180 -0.04203 -1.44468 D36 -1.47329 -0.00039 0.00000 -0.03691 -0.03710 -1.51039 D37 0.56801 0.00101 0.00000 -0.04414 -0.04415 0.52385 D38 2.82987 0.00095 0.00000 -0.04238 -0.04239 2.78748 D39 1.73908 -0.00066 0.00000 0.03350 0.03238 1.77146 D40 -2.55388 0.00066 0.00000 0.00902 0.00759 -2.54629 D41 -1.75967 -0.00419 0.00000 0.00853 0.00889 -1.75077 D42 0.23171 0.00149 0.00000 0.04008 0.04013 0.27184 D43 2.40854 -0.00254 0.00000 0.00912 0.00938 2.41792 D44 2.48700 -0.00364 0.00000 0.04479 0.04497 2.53197 D45 -1.80481 0.00204 0.00000 0.07633 0.07621 -1.72860 D46 0.37202 -0.00199 0.00000 0.04537 0.04546 0.41748 D47 -2.52512 0.00371 0.00000 -0.03708 -0.03645 -2.56158 D48 -0.41830 0.00144 0.00000 -0.04360 -0.04351 -0.46180 D49 -0.27107 -0.00235 0.00000 -0.03917 -0.03788 -0.30895 D50 0.90978 -0.00087 0.00000 0.02385 0.02427 0.93406 D51 -1.11300 -0.00624 0.00000 0.01236 0.01352 -1.09948 D52 3.06903 -0.00214 0.00000 0.03730 0.03786 3.10689 D53 -2.21892 0.00074 0.00000 -0.02786 -0.02749 -2.24641 D54 -0.19413 0.00299 0.00000 -0.03131 -0.03136 -0.22549 D55 2.01271 -0.00154 0.00000 -0.05887 -0.05866 1.95406 D56 -0.63959 0.00583 0.00000 -0.03614 -0.03550 -0.67509 D57 -0.08778 -0.00272 0.00000 0.03329 0.03311 -0.05467 D58 -2.20964 -0.00297 0.00000 0.02585 0.02538 -2.18426 D59 1.92966 -0.00316 0.00000 0.03185 0.03095 1.96061 D60 0.44393 0.00017 0.00000 0.06730 0.06707 0.51100 D61 2.55752 -0.00073 0.00000 0.11464 0.11425 2.67176 D62 -1.62096 -0.00045 0.00000 0.10557 0.10540 -1.51555 D63 -1.51588 -0.00128 0.00000 0.06131 0.06146 -1.45442 D64 0.59770 -0.00218 0.00000 0.10865 0.10864 0.70634 D65 2.70242 -0.00191 0.00000 0.09959 0.09979 2.80221 D66 2.70335 -0.00094 0.00000 0.07491 0.07473 2.77808 D67 -1.46625 -0.00184 0.00000 0.12225 0.12191 -1.34434 D68 0.63846 -0.00157 0.00000 0.11319 0.11306 0.75152 D69 0.76304 -0.00627 0.00000 0.04954 0.04986 0.81290 D70 -1.30210 -0.00295 0.00000 0.02173 0.02149 -1.28061 D71 2.85208 -0.00381 0.00000 0.03432 0.03411 2.88619 D72 -1.77242 -0.00043 0.00000 0.02993 0.02988 -1.74255 D73 0.31668 0.00003 0.00000 0.02673 0.02663 0.34331 D74 2.40606 -0.00005 0.00000 0.02724 0.02718 2.43324 D75 2.05480 -0.00122 0.00000 0.00376 0.00371 2.05851 D76 -0.06030 -0.00196 0.00000 0.00437 0.00431 -0.05600 D77 -2.12451 -0.00114 0.00000 0.00702 0.00698 -2.11753 Item Value Threshold Converged? Maximum Force 0.006920 0.000450 NO RMS Force 0.002327 0.000300 NO Maximum Displacement 0.175507 0.001800 NO RMS Displacement 0.038781 0.001200 NO Predicted change in Energy= 1.628489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018407 -0.645095 1.554561 2 6 0 1.029303 -1.255399 0.179244 3 6 0 1.243198 1.344227 0.199925 4 6 0 1.201172 0.687836 1.557554 5 1 0 0.853651 -1.229540 2.454945 6 1 0 1.197470 1.290150 2.460764 7 6 0 -0.031192 -0.567612 -0.780953 8 1 0 0.253466 -0.842298 -1.801136 9 6 0 -0.099476 0.955189 -0.529862 10 1 0 -0.122839 1.572920 -1.440154 11 1 0 1.358328 2.428428 0.248209 12 1 0 0.891764 -2.339508 0.160797 13 6 0 2.279731 0.672010 -0.770691 14 1 0 1.807010 0.717728 -1.762137 15 1 0 3.233834 1.197604 -0.855293 16 6 0 2.406455 -0.821566 -0.413215 17 1 0 2.706320 -1.412461 -1.281130 18 1 0 3.156262 -0.960540 0.371090 19 6 0 -2.027730 -0.055672 0.241452 20 1 0 -2.095725 -0.449876 1.267149 21 8 0 -1.388615 -0.975856 -0.622660 22 8 0 -1.267866 1.136253 0.263087 23 1 0 -3.034620 0.136364 -0.153117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504689 0.000000 3 C 2.417224 2.608492 0.000000 4 C 1.345406 2.388606 1.508566 0.000000 5 H 1.086007 2.282616 3.444000 2.145323 0.000000 6 H 2.144397 3.422489 2.261948 1.085626 2.543046 7 C 2.561696 1.587349 2.498262 2.926343 3.419375 8 H 3.447423 2.166674 3.124852 3.810545 4.315599 9 C 2.855765 2.581409 1.576932 2.473959 3.819760 10 H 3.897480 3.456771 2.146676 3.394501 4.896847 11 H 3.356880 3.699134 1.091365 2.183745 4.301756 12 H 2.197647 1.092955 3.700667 3.348354 2.548842 13 C 2.955081 2.486131 1.571105 2.565983 4.006785 14 H 3.671467 2.875242 2.135432 3.374653 4.741785 15 H 3.756468 3.456507 2.257790 3.195842 4.744889 16 C 2.414532 1.560694 2.533726 2.759517 3.286942 17 H 3.388074 2.229292 3.454500 3.838599 4.174218 18 H 2.463846 2.155853 3.000177 2.819081 3.117183 19 C 3.369069 3.284610 3.558147 3.565212 3.818359 20 H 3.133454 3.405614 3.937789 3.499751 3.273767 21 O 3.262430 2.562718 3.603591 3.772029 3.816250 22 O 3.173035 3.317230 2.520453 2.823628 3.860317 23 H 4.466975 4.308473 4.459069 4.601353 4.877123 6 7 8 9 10 6 H 0.000000 7 C 3.933143 0.000000 8 H 4.858216 1.094192 0.000000 9 C 3.276906 1.544873 2.229723 0.000000 10 H 4.127995 2.241611 2.470868 1.100349 0.000000 11 H 2.493382 3.459218 4.014745 2.213825 2.403397 12 H 4.307868 2.208700 2.549165 3.509216 4.347362 13 C 3.463480 2.622428 2.731426 2.408073 2.651822 14 H 4.304892 2.448225 2.201977 2.282450 2.135261 15 H 3.892503 3.712399 3.733418 3.357920 3.427853 16 C 3.765734 2.478275 2.561662 3.074111 3.631183 17 H 4.856182 2.908250 2.571378 3.747354 4.116057 18 H 3.642693 3.411958 3.627502 3.883500 4.522337 19 C 4.139866 2.300774 3.161456 2.309746 3.018065 20 H 3.911207 2.910478 3.884208 3.031248 3.913243 21 O 4.618455 1.426296 2.025605 2.323666 2.960869 22 O 3.306259 2.350008 3.238847 1.423618 2.098284 23 H 5.106288 3.148069 3.805950 3.070420 3.492653 11 12 13 14 15 11 H 0.000000 12 H 4.791507 0.000000 13 C 2.229831 3.444324 0.000000 14 H 2.677554 3.725862 1.099326 0.000000 15 H 2.500033 4.362212 1.092574 1.757405 0.000000 16 C 3.478292 2.219894 1.540979 2.132686 2.226440 17 H 4.348377 2.496234 2.188045 2.361743 2.696673 18 H 3.838329 2.659649 2.176509 3.031126 2.483469 19 C 4.199545 3.707541 4.484214 4.395196 5.518840 20 H 4.610136 3.704027 4.955405 5.076536 5.968513 21 O 4.460186 2.770105 4.024194 3.791920 5.113226 22 O 2.926915 4.093334 3.724200 3.705612 4.638948 23 H 4.971177 4.652416 5.376861 5.135008 6.396311 16 17 18 19 20 16 C 0.000000 17 H 1.091948 0.000000 18 H 1.093920 1.771020 0.000000 19 C 4.547217 5.154644 5.263969 0.000000 20 H 4.819897 5.520864 5.352296 1.100943 0.000000 21 O 3.803976 4.170456 4.652278 1.414884 2.085195 22 O 4.217947 4.967364 4.897052 1.413699 2.051657 23 H 5.530875 6.052244 6.309121 1.098358 1.800654 21 22 23 21 O 0.000000 22 O 2.293498 0.000000 23 H 2.041283 2.072299 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667198 -0.193543 1.629371 2 6 0 0.662868 -1.192995 0.504576 3 6 0 0.855553 1.290608 -0.269257 4 6 0 0.838966 1.077833 1.224136 5 1 0 0.520565 -0.477187 2.667376 6 1 0 0.843597 1.926187 1.901527 7 6 0 -0.417310 -0.833240 -0.601529 8 1 0 -0.145458 -1.404076 -1.494557 9 6 0 -0.494470 0.693584 -0.823979 10 1 0 -0.536349 1.005289 -1.878425 11 1 0 0.962418 2.338564 -0.554645 12 1 0 0.534036 -2.231870 0.818728 13 6 0 1.883189 0.358675 -1.006711 14 1 0 1.395547 0.099245 -1.957194 15 1 0 2.831566 0.836914 -1.262812 16 6 0 2.027507 -0.955118 -0.214410 17 1 0 2.319422 -1.780858 -0.866552 18 1 0 2.789914 -0.846556 0.562513 19 6 0 -2.402727 -0.041513 0.249851 20 1 0 -2.452339 -0.105499 1.347813 21 8 0 -1.768833 -1.178652 -0.304217 22 8 0 -1.652503 1.103156 -0.104328 23 1 0 -3.416875 0.018075 -0.167692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0284850 1.1523006 1.0678614 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9735787169 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.00D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 0.021576 0.000926 0.000382 Ang= 2.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.586042521 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 -0.007283923 0.009986516 0.000370300 2 6 -0.002746631 0.006618924 -0.008361414 3 6 -0.006758531 -0.006398982 -0.002593623 4 6 -0.001935877 -0.003044380 0.002395838 5 1 0.002128698 -0.000971825 -0.000474496 6 1 0.001139681 -0.000505099 0.000375592 7 6 -0.007822000 -0.008175110 0.003618206 8 1 -0.002917335 0.001950083 -0.000742077 9 6 0.016177098 0.003142190 0.010043211 10 1 -0.007530102 -0.004902319 -0.001998091 11 1 0.000461171 0.000169982 0.000502351 12 1 -0.000561641 0.000670766 0.001132130 13 6 -0.002969329 0.000646685 -0.002676460 14 1 0.008929955 0.004997224 -0.001754940 15 1 0.000961846 -0.001205526 0.005271004 16 6 0.003525901 0.002294688 0.003025238 17 1 -0.001127249 -0.001152880 -0.002769586 18 1 0.002198273 -0.001730940 -0.002968231 19 6 0.000565874 -0.002693838 -0.000261369 20 1 0.000052467 -0.000211894 -0.000072154 21 8 0.001371388 -0.002556213 0.004474551 22 8 0.004316367 0.003238584 -0.006794164 23 1 -0.000176100 -0.000166635 0.000258185 ------------------------------------------------------------------- Cartesian Forces: Max 0.016177098 RMS 0.004385464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012355890 RMS 0.002920598 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 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00375 0.00657 0.00952 0.01162 0.01469 Eigenvalues --- 0.01599 0.01982 0.02193 0.02545 0.02723 Eigenvalues --- 0.03081 0.03759 0.04101 0.04208 0.04303 Eigenvalues --- 0.05181 0.05419 0.06094 0.06482 0.06970 Eigenvalues --- 0.07762 0.07930 0.08442 0.08639 0.08927 Eigenvalues --- 0.09936 0.10964 0.11154 0.11533 0.12171 Eigenvalues --- 0.12962 0.13780 0.14619 0.16084 0.17507 Eigenvalues --- 0.17808 0.19977 0.21866 0.22239 0.23607 Eigenvalues --- 0.24442 0.26185 0.26739 0.27542 0.28554 Eigenvalues --- 0.31463 0.31968 0.32096 0.33011 0.33524 Eigenvalues --- 0.34701 0.34886 0.34970 0.35478 0.35844 Eigenvalues --- 0.35968 0.38305 0.42698 0.44497 0.45724 Eigenvalues --- 0.49630 0.59271 1.16597 Eigenvectors required to have negative eigenvalues: D56 D31 D30 D59 D57 1 0.22679 0.19438 0.19227 -0.17967 -0.17501 D49 D73 D74 D58 D72 1 -0.17098 0.16414 0.16358 -0.16060 0.15981 RFO step: Lambda0=1.081536709D-03 Lambda=-8.79954249D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07494265 RMS(Int)= 0.00527209 Iteration 2 RMS(Cart)= 0.00623197 RMS(Int)= 0.00141396 Iteration 3 RMS(Cart)= 0.00003589 RMS(Int)= 0.00141381 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00141381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84345 0.00304 0.00000 0.02624 0.02648 2.86993 R2 2.54245 -0.00850 0.00000 -0.02774 -0.02807 2.51437 R3 2.05226 -0.00019 0.00000 -0.00085 -0.00085 2.05141 R4 2.06539 -0.00061 0.00000 -0.00086 -0.00086 2.06453 R5 2.94928 0.00209 0.00000 -0.01394 -0.01351 2.93578 R6 2.85078 -0.00274 0.00000 0.00546 0.00497 2.85574 R7 2.97997 -0.00953 0.00000 -0.03521 -0.03530 2.94467 R8 2.06238 0.00024 0.00000 0.00163 0.00163 2.06401 R9 2.96896 -0.00006 0.00000 -0.00209 -0.00224 2.96672 R10 2.05154 0.00003 0.00000 -0.00119 -0.00119 2.05035 R11 2.06772 0.00145 0.00000 0.01432 0.01445 2.08217 R12 2.91939 0.00288 0.00000 0.04157 0.03928 2.95866 R13 2.69531 -0.00195 0.00000 0.01795 0.01702 2.71233 R14 4.85920 -0.00060 0.00000 0.01791 0.01941 4.87861 R15 2.07936 0.00129 0.00000 0.00557 0.00614 2.08550 R16 2.69025 -0.00536 0.00000 -0.00454 -0.00409 2.68616 R17 4.03506 0.00241 0.00000 -0.04092 -0.04245 3.99261 R18 2.07743 -0.00082 0.00000 -0.00618 -0.00721 2.07022 R19 2.06467 -0.00015 0.00000 0.00384 0.00384 2.06851 R20 2.91203 -0.00351 0.00000 -0.00643 -0.00549 2.90654 R21 2.06348 0.00217 0.00000 -0.00104 -0.00112 2.06237 R22 2.06721 -0.00040 0.00000 -0.00716 -0.00716 2.06005 R23 2.08048 0.00001 0.00000 0.00260 0.00260 2.08308 R24 2.67374 -0.00148 0.00000 -0.01263 -0.01198 2.66176 R25 2.67150 0.00382 0.00000 -0.00037 0.00125 2.67275 R26 2.07560 0.00004 0.00000 0.00008 0.00008 2.07567 A1 1.98547 0.00116 0.00000 0.00142 0.00123 1.98670 A2 2.14196 -0.00146 0.00000 -0.01065 -0.01201 2.12995 A3 2.15548 0.00033 0.00000 0.00741 0.00591 2.16139 A4 2.00076 -0.00234 0.00000 -0.00247 -0.00580 1.99496 A5 1.81380 0.00395 0.00000 0.04973 0.05016 1.86396 A6 1.96098 -0.00144 0.00000 0.04300 0.04097 2.00195 A7 1.86024 -0.00720 0.00000 -0.02433 -0.02302 1.83723 A8 1.97727 -0.00040 0.00000 -0.00479 -0.00502 1.97226 A9 1.96947 0.00568 0.00000 0.04785 0.04751 2.01698 A10 1.93412 0.00417 0.00000 0.04367 0.04382 1.97794 A11 1.74191 0.00114 0.00000 -0.02225 -0.02367 1.71823 A12 1.96361 -0.00336 0.00000 -0.03974 -0.03825 1.92536 A13 2.01846 -0.00587 0.00000 -0.02914 -0.02907 1.98939 A14 2.15442 0.00224 0.00000 0.00517 0.00508 2.15950 A15 2.10299 0.00341 0.00000 0.02429 0.02427 2.12725 A16 1.99379 -0.00568 0.00000 0.00601 0.00801 2.00180 A17 1.85377 0.00086 0.00000 -0.04636 -0.04400 1.80977 A18 1.79470 0.00325 0.00000 0.03306 0.02764 1.82233 A19 1.68633 -0.00086 0.00000 -0.05361 -0.05643 1.62989 A20 1.85539 0.00231 0.00000 0.02527 0.02303 1.87842 A21 1.83634 0.00253 0.00000 0.01775 0.01815 1.85449 A22 1.99287 -0.00212 0.00000 0.02562 0.02702 2.01989 A23 2.00408 -0.00044 0.00000 0.01359 0.01304 2.01712 A24 1.82572 -0.00206 0.00000 -0.01336 -0.01466 1.81107 A25 1.95192 -0.00023 0.00000 -0.06310 -0.06287 1.88905 A26 1.45123 0.00093 0.00000 0.00680 0.00661 1.45784 A27 1.82934 0.00179 0.00000 0.03767 0.03858 1.86792 A28 2.00220 -0.00176 0.00000 -0.01218 -0.01214 1.99006 A29 1.90249 0.00018 0.00000 0.02730 0.02712 1.92961 A30 1.86050 0.00127 0.00000 -0.01609 -0.01637 1.84414 A31 1.85968 -0.00288 0.00000 -0.05447 -0.05545 1.80423 A32 1.99590 0.00133 0.00000 0.01412 0.01403 2.00993 A33 1.84347 -0.00283 0.00000 -0.02371 -0.02400 1.81946 A34 1.85972 -0.00720 0.00000 -0.05263 -0.05175 1.80797 A35 1.97537 0.00013 0.00000 0.00273 -0.00314 1.97222 A36 1.87270 0.00548 0.00000 0.04293 0.04282 1.91552 A37 1.94195 0.00335 0.00000 -0.05594 -0.05751 1.88444 A38 1.92391 0.00020 0.00000 0.04050 0.04108 1.96500 A39 1.88903 -0.00184 0.00000 0.02685 0.02822 1.91726 A40 1.34774 -0.00333 0.00000 0.08210 0.07927 1.42701 A41 1.94337 0.00032 0.00000 -0.01301 -0.01236 1.93101 A42 1.89740 -0.00007 0.00000 0.00503 0.00554 1.90294 A43 1.91842 -0.00013 0.00000 0.00391 0.00389 1.92232 A44 1.89114 0.00049 0.00000 0.00644 0.00390 1.89503 A45 1.88431 -0.00074 0.00000 0.00625 0.00691 1.89122 A46 1.92925 0.00014 0.00000 -0.00886 -0.00807 1.92118 A47 1.88759 -0.00227 0.00000 0.03030 0.02370 1.91129 A48 1.90221 0.00139 0.00000 0.03905 0.03528 1.93749 D1 3.13164 0.00061 0.00000 0.14003 0.14012 -3.01143 D2 0.98470 0.00100 0.00000 0.05254 0.05349 1.03819 D3 -0.03435 0.00198 0.00000 0.05948 0.05959 0.02523 D4 -2.18129 0.00237 0.00000 -0.02801 -0.02704 -2.20834 D5 0.10305 0.00246 0.00000 -0.05861 -0.05892 0.04413 D6 3.11518 0.00079 0.00000 -0.05419 -0.05483 3.06035 D7 -3.01393 0.00110 0.00000 0.02294 0.02356 -2.99036 D8 -0.00180 -0.00057 0.00000 0.02736 0.02765 0.02585 D9 -1.29848 -0.00083 0.00000 0.01429 0.01493 -1.28355 D10 2.84481 -0.00008 0.00000 0.11958 0.12014 2.96495 D11 0.76210 -0.00153 0.00000 0.05602 0.05641 0.81851 D12 2.81189 0.00024 0.00000 -0.04104 -0.04173 2.77017 D13 0.67199 0.00099 0.00000 0.06425 0.06348 0.73548 D14 -1.41071 -0.00046 0.00000 0.00069 -0.00024 -1.41096 D15 0.97524 -0.00220 0.00000 0.05238 0.05089 1.02613 D16 -2.04100 -0.00051 0.00000 0.04947 0.04832 -1.99268 D17 3.10687 -0.00222 0.00000 0.08724 0.08660 -3.08972 D18 0.09063 -0.00054 0.00000 0.08433 0.08403 0.17466 D19 -0.91942 -0.00220 0.00000 0.07001 0.07074 -0.84868 D20 2.34752 -0.00052 0.00000 0.06710 0.06817 2.41570 D21 -1.16687 -0.00054 0.00000 0.03161 0.03150 -1.13538 D22 2.98349 -0.00250 0.00000 -0.00608 -0.00619 2.97731 D23 0.83669 -0.00271 0.00000 0.04483 0.04354 0.88023 D24 2.95766 0.00212 0.00000 0.02677 0.02640 2.98406 D25 0.82485 0.00016 0.00000 -0.01092 -0.01129 0.81356 D26 -1.32196 -0.00005 0.00000 0.03999 0.03844 -1.28352 D27 0.88474 0.00368 0.00000 0.06628 0.06592 0.95066 D28 -1.24808 0.00171 0.00000 0.02858 0.02824 -1.21984 D29 2.88830 0.00150 0.00000 0.07950 0.07796 2.96627 D30 2.50890 -0.00232 0.00000 -0.04752 -0.04771 2.46120 D31 -1.74004 -0.00053 0.00000 -0.04920 -0.04936 -1.78940 D32 0.52359 0.00001 0.00000 -0.01571 -0.01566 0.50793 D33 0.54064 0.00325 0.00000 -0.02533 -0.02506 0.51558 D34 2.57488 0.00504 0.00000 -0.02700 -0.02671 2.54817 D35 -1.44468 0.00559 0.00000 0.00649 0.00699 -1.43769 D36 -1.51039 -0.00083 0.00000 -0.04717 -0.04762 -1.55800 D37 0.52385 0.00096 0.00000 -0.04884 -0.04926 0.47459 D38 2.78748 0.00151 0.00000 -0.01535 -0.01557 2.77191 D39 1.77146 -0.00117 0.00000 -0.06777 -0.06764 1.70383 D40 -2.54629 0.00043 0.00000 -0.05309 -0.05731 -2.60359 D41 -1.75077 -0.00369 0.00000 -0.14447 -0.14292 -1.89369 D42 0.27184 0.00070 0.00000 -0.09856 -0.09679 0.17504 D43 2.41792 -0.00133 0.00000 -0.17937 -0.17781 2.24011 D44 2.53197 -0.00407 0.00000 -0.11196 -0.11083 2.42114 D45 -1.72860 0.00032 0.00000 -0.06605 -0.06471 -1.79331 D46 0.41748 -0.00172 0.00000 -0.14686 -0.14572 0.27176 D47 -2.56158 0.00562 0.00000 0.17624 0.17830 -2.38328 D48 -0.46180 0.00112 0.00000 0.17845 0.18054 -0.28127 D49 -0.30895 -0.00288 0.00000 0.13138 0.13161 -0.17734 D50 0.93406 -0.00167 0.00000 0.01295 0.01323 0.94729 D51 -1.09948 -0.00591 0.00000 -0.03686 -0.03517 -1.13465 D52 3.10689 -0.00272 0.00000 0.01836 0.02036 3.12725 D53 -2.24641 0.00224 0.00000 0.01878 0.02120 -2.22521 D54 -0.22549 0.00267 0.00000 0.05393 0.05374 -0.17175 D55 1.95406 0.00061 0.00000 0.02404 0.02572 1.97978 D56 -0.67509 0.00665 0.00000 -0.00106 -0.00060 -0.67568 D57 -0.05467 -0.00313 0.00000 0.01996 0.01980 -0.03487 D58 -2.18426 -0.00266 0.00000 0.02260 0.02235 -2.16191 D59 1.96061 -0.00335 0.00000 0.04430 0.04241 2.00302 D60 0.51100 0.00133 0.00000 -0.01868 -0.02044 0.49057 D61 2.67176 -0.00125 0.00000 -0.08501 -0.08564 2.58612 D62 -1.51555 -0.00125 0.00000 -0.06088 -0.06203 -1.57758 D63 -1.45442 0.00060 0.00000 -0.04785 -0.04890 -1.50332 D64 0.70634 -0.00198 0.00000 -0.11418 -0.11411 0.59223 D65 2.80221 -0.00197 0.00000 -0.09006 -0.09050 2.71171 D66 2.77808 0.00018 0.00000 0.00023 -0.00053 2.77755 D67 -1.34434 -0.00240 0.00000 -0.06611 -0.06573 -1.41008 D68 0.75152 -0.00239 0.00000 -0.04198 -0.04212 0.70940 D69 0.81290 -0.01236 0.00000 -0.15019 -0.14978 0.66312 D70 -1.28061 -0.00555 0.00000 -0.04393 -0.04516 -1.32577 D71 2.88619 -0.00667 0.00000 -0.07697 -0.07760 2.80859 D72 -1.74255 -0.00052 0.00000 -0.15952 -0.15931 -1.90186 D73 0.34331 -0.00011 0.00000 -0.15706 -0.15749 0.18582 D74 2.43324 -0.00008 0.00000 -0.16047 -0.16100 2.27225 D75 2.05851 -0.00095 0.00000 0.05156 0.05112 2.10963 D76 -0.05600 -0.00158 0.00000 0.06048 0.06049 0.00449 D77 -2.11753 -0.00106 0.00000 0.05412 0.05443 -2.06310 Item Value Threshold Converged? Maximum Force 0.012356 0.000450 NO RMS Force 0.002921 0.000300 NO Maximum Displacement 0.360012 0.001800 NO RMS Displacement 0.074346 0.001200 NO Predicted change in Energy=-4.957770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039677 -0.636332 1.555639 2 6 0 1.089853 -1.217554 0.153456 3 6 0 1.254437 1.335122 0.230523 4 6 0 1.157125 0.688500 1.592917 5 1 0 0.823255 -1.248724 2.425450 6 1 0 1.070022 1.275750 2.501085 7 6 0 -0.016463 -0.627878 -0.711984 8 1 0 0.149985 -0.954927 -1.750918 9 6 0 -0.052180 0.924636 -0.512714 10 1 0 -0.081543 1.523304 -1.439359 11 1 0 1.402062 2.416160 0.280734 12 1 0 0.866670 -2.285741 0.101256 13 6 0 2.292524 0.688392 -0.753733 14 1 0 1.837910 0.696958 -1.750427 15 1 0 3.226124 1.251686 -0.849943 16 6 0 2.461202 -0.810432 -0.452484 17 1 0 2.680373 -1.320185 -1.392258 18 1 0 3.255137 -1.005815 0.268540 19 6 0 -2.045924 -0.030069 0.246292 20 1 0 -2.215014 -0.306982 1.299781 21 8 0 -1.357888 -1.054919 -0.432150 22 8 0 -1.262582 1.146590 0.198758 23 1 0 -3.006457 0.135742 -0.260031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518702 0.000000 3 C 2.385097 2.559138 0.000000 4 C 1.330550 2.389480 1.511194 0.000000 5 H 1.085557 2.287794 3.417584 2.134810 0.000000 6 H 2.133272 3.424664 2.278813 1.084998 2.537633 7 C 2.501522 1.523364 2.521284 2.902193 3.306670 8 H 3.438949 2.139852 3.223390 3.859587 4.240478 9 C 2.811913 2.517341 1.558251 2.439643 3.758016 10 H 3.858908 3.379575 2.146802 3.380221 4.841440 11 H 3.327825 3.649323 1.092226 2.183262 4.285581 12 H 2.205836 1.092501 3.643861 3.339989 2.545421 13 C 2.942400 2.429411 1.569919 2.606894 4.002296 14 H 3.653069 2.801735 2.161448 3.411963 4.717325 15 H 3.759254 3.415789 2.249871 3.250462 4.770119 16 C 2.466496 1.553547 2.554640 2.851504 3.340280 17 H 3.442330 2.220252 3.423064 3.907220 4.246044 18 H 2.588708 2.178654 3.079649 3.004386 3.259650 19 C 3.406299 3.354376 3.571607 3.548135 3.803424 20 H 3.281302 3.614602 3.984583 3.528205 3.374179 21 O 3.142425 2.522067 3.602176 3.669563 3.600114 22 O 3.212528 3.335444 2.524270 2.829931 3.878969 23 H 4.501550 4.333837 4.453580 4.590683 4.878037 6 7 8 9 10 6 H 0.000000 7 C 3.889481 0.000000 8 H 4.888959 1.101839 0.000000 9 C 3.235059 1.565658 2.259818 0.000000 10 H 4.112722 2.271760 2.508446 1.103601 0.000000 11 H 2.518084 3.501981 4.130319 2.229130 2.440696 12 H 4.299390 2.046898 2.390659 3.395256 4.216802 13 C 3.526094 2.658144 2.878427 2.368868 2.608324 14 H 4.358900 2.504447 2.361740 2.270729 2.112797 15 H 3.984814 3.750489 3.891468 3.311791 3.370734 16 C 3.874417 2.497896 2.654907 3.054697 3.589679 17 H 4.948760 2.866179 2.581649 3.644127 3.964319 18 H 3.868401 3.436223 3.704425 3.908369 4.521813 19 C 4.061819 2.322580 3.109055 2.337214 3.018804 20 H 3.839223 2.997298 3.914053 3.078940 3.924860 21 O 4.464374 1.435302 2.005699 2.372763 3.048074 22 O 3.280006 2.351808 3.195772 1.421454 2.054311 23 H 5.053817 3.118885 3.657244 3.068217 3.445470 11 12 13 14 15 11 H 0.000000 12 H 4.735687 0.000000 13 C 2.201869 3.407276 0.000000 14 H 2.696522 3.642599 1.095511 0.000000 15 H 2.441645 4.357200 1.094608 1.745203 0.000000 16 C 3.474231 2.241806 1.538076 2.084556 2.235042 17 H 4.288736 2.540158 2.143017 2.215151 2.684487 18 H 3.891523 2.714953 2.200456 2.997365 2.519555 19 C 4.227745 3.686772 4.509807 4.427146 5.535261 20 H 4.640819 3.853404 5.052285 5.170866 6.054481 21 O 4.491538 2.597711 4.058085 3.875571 5.148606 22 O 2.952771 4.040312 3.708903 3.689789 4.610781 23 H 4.992772 4.582054 5.350548 5.099426 6.359119 16 17 18 19 20 16 C 0.000000 17 H 1.091357 0.000000 18 H 1.090130 1.785338 0.000000 19 C 4.627249 5.165958 5.390160 0.000000 20 H 5.019052 5.677893 5.610203 1.102320 0.000000 21 O 3.826961 4.159294 4.666195 1.408543 2.072114 22 O 4.256832 4.915609 5.004749 1.414359 2.057243 23 H 5.552259 5.978436 6.386713 1.098399 1.804272 21 22 23 21 O 0.000000 22 O 2.292110 0.000000 23 H 2.040852 2.067221 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629152 -0.241201 1.620332 2 6 0 0.702391 -1.177187 0.426590 3 6 0 0.854339 1.303687 -0.182803 4 6 0 0.740078 1.045899 1.301851 5 1 0 0.402826 -0.599281 2.619827 6 1 0 0.637096 1.854722 2.017686 7 6 0 -0.393828 -0.850733 -0.579576 8 1 0 -0.210774 -1.443382 -1.490239 9 6 0 -0.439437 0.697917 -0.805164 10 1 0 -0.457977 1.025485 -1.858867 11 1 0 0.996347 2.359680 -0.422950 12 1 0 0.484804 -2.221959 0.660397 13 6 0 1.909572 0.424988 -0.943734 14 1 0 1.469510 0.161831 -1.911845 15 1 0 2.841931 0.949441 -1.175732 16 6 0 2.080584 -0.936436 -0.248784 17 1 0 2.315732 -1.678008 -1.014183 18 1 0 2.864791 -0.924455 0.508355 19 6 0 -2.439721 -0.034317 0.156745 20 1 0 -2.622910 -0.019535 1.243636 21 8 0 -1.737256 -1.197997 -0.212558 22 8 0 -1.661075 1.092780 -0.195070 23 1 0 -3.393504 -0.018501 -0.387799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0466265 1.1515414 1.0603453 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.6493190773 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.55D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.011614 0.011225 -0.005041 Ang= -1.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.583264114 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0090 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 -0.008218673 -0.009242008 -0.003128149 2 6 -0.003558062 -0.020960664 0.011633598 3 6 -0.005147873 -0.002492321 -0.003913300 4 6 0.007435914 0.004917334 -0.002785997 5 1 0.003064224 -0.001346538 0.000061639 6 1 0.002140391 0.001203120 -0.000438898 7 6 -0.013763693 0.017116805 -0.017542917 8 1 0.001985079 0.005991757 0.001874965 9 6 -0.008117430 0.003647931 -0.006312295 10 1 -0.002520277 -0.007461722 -0.001683872 11 1 -0.004538761 0.000327025 -0.000574492 12 1 0.010916809 -0.005059146 0.008055969 13 6 0.007842781 0.001214111 0.000322195 14 1 0.002959397 0.009753976 -0.001587663 15 1 0.001051742 -0.002366078 0.005884183 16 6 -0.007215856 0.007535721 -0.000184826 17 1 0.001055323 -0.005838949 0.000509181 18 1 0.001217636 -0.002088669 -0.000054222 19 6 0.004603019 0.001647573 0.002443121 20 1 -0.000541782 0.001018621 -0.000809451 21 8 0.010153846 -0.002109988 0.004210814 22 8 0.000459358 0.004506520 0.003473784 23 1 -0.001263111 0.000085587 0.000546632 ------------------------------------------------------------------- Cartesian Forces: Max 0.020960664 RMS 0.006259608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024573299 RMS 0.005253839 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00973 0.00519 0.00977 0.01433 0.01513 Eigenvalues --- 0.01542 0.02013 0.02242 0.02585 0.02734 Eigenvalues --- 0.03358 0.03733 0.04109 0.04300 0.04589 Eigenvalues --- 0.05236 0.05427 0.06139 0.06538 0.07030 Eigenvalues --- 0.07821 0.07938 0.08573 0.08743 0.08945 Eigenvalues --- 0.10026 0.11000 0.11178 0.11744 0.12256 Eigenvalues --- 0.13043 0.13893 0.14669 0.16135 0.17687 Eigenvalues --- 0.17853 0.20319 0.22109 0.22324 0.23904 Eigenvalues --- 0.24606 0.26231 0.27130 0.27935 0.28826 Eigenvalues --- 0.31517 0.32062 0.32183 0.33019 0.33592 Eigenvalues --- 0.34709 0.34940 0.34996 0.35610 0.35847 Eigenvalues --- 0.36006 0.39450 0.43163 0.44742 0.46400 Eigenvalues --- 0.50910 0.60533 1.18942 Eigenvectors required to have negative eigenvalues: D48 D47 D72 D73 D74 1 -0.26161 -0.25208 0.25144 0.24763 0.24556 D46 D64 D45 D61 D44 1 0.17623 0.17617 0.17409 0.17384 0.17334 RFO step: Lambda0=6.947697402D-03 Lambda=-1.55049282D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07416127 RMS(Int)= 0.00662908 Iteration 2 RMS(Cart)= 0.00773174 RMS(Int)= 0.00160244 Iteration 3 RMS(Cart)= 0.00008470 RMS(Int)= 0.00160100 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00160100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86993 -0.00626 0.00000 -0.01346 -0.01325 2.85668 R2 2.51437 0.01680 0.00000 0.01719 0.01676 2.53113 R3 2.05141 0.00020 0.00000 0.00041 0.00041 2.05181 R4 2.06453 0.00233 0.00000 -0.00016 -0.00016 2.06437 R5 2.93578 0.00241 0.00000 0.02146 0.02192 2.95770 R6 2.85574 0.00686 0.00000 -0.00056 -0.00111 2.85463 R7 2.94467 -0.00107 0.00000 0.00160 0.00193 2.94660 R8 2.06401 -0.00032 0.00000 -0.00082 -0.00082 2.06319 R9 2.96672 -0.00139 0.00000 0.00205 0.00197 2.96868 R10 2.05035 0.00011 0.00000 0.00068 0.00068 2.05103 R11 2.08217 -0.00479 0.00000 -0.00447 -0.00465 2.07753 R12 2.95866 -0.00964 0.00000 -0.01951 -0.02240 2.93627 R13 2.71233 -0.00683 0.00000 -0.01897 -0.02025 2.69208 R14 4.87861 0.00781 0.00000 0.07993 0.08048 4.95909 R15 2.08550 -0.00378 0.00000 -0.00175 -0.00158 2.08393 R16 2.68616 -0.00109 0.00000 0.00762 0.00860 2.69476 R17 3.99261 0.00366 0.00000 0.13268 0.13199 4.12460 R18 2.07022 0.00341 0.00000 0.00066 -0.00040 2.06981 R19 2.06851 -0.00084 0.00000 -0.00232 -0.00232 2.06619 R20 2.90654 0.00905 0.00000 -0.00349 -0.00142 2.90512 R21 2.06237 0.00126 0.00000 -0.00012 0.00050 2.06286 R22 2.06005 0.00122 0.00000 0.00383 0.00383 2.06388 R23 2.08308 -0.00095 0.00000 -0.00463 -0.00463 2.07845 R24 2.66176 0.00237 0.00000 0.00720 0.00720 2.66896 R25 2.67275 -0.00367 0.00000 0.00279 0.00443 2.67718 R26 2.07567 0.00087 0.00000 -0.00103 -0.00103 2.07464 A1 1.98670 -0.00071 0.00000 -0.00024 -0.00112 1.98558 A2 2.12995 -0.00099 0.00000 0.00501 0.00281 2.13277 A3 2.16139 0.00227 0.00000 0.00564 0.00345 2.16483 A4 1.99496 0.00386 0.00000 0.00665 0.00513 2.00009 A5 1.86396 -0.00741 0.00000 -0.03833 -0.03752 1.82644 A6 2.00195 0.00109 0.00000 -0.01409 -0.01505 1.98690 A7 1.83723 0.00880 0.00000 0.00768 0.00836 1.84559 A8 1.97226 0.00148 0.00000 0.00321 0.00286 1.97512 A9 2.01698 -0.00994 0.00000 -0.03181 -0.03210 1.98488 A10 1.97794 -0.00711 0.00000 -0.03197 -0.03197 1.94598 A11 1.71823 0.00328 0.00000 0.02491 0.02403 1.74226 A12 1.92536 0.00336 0.00000 0.02677 0.02791 1.95327 A13 1.98939 0.01187 0.00000 0.01413 0.01411 2.00350 A14 2.15950 -0.00430 0.00000 -0.00099 -0.00115 2.15835 A15 2.12725 -0.00689 0.00000 -0.01004 -0.01022 2.11703 A16 2.00180 0.00618 0.00000 -0.02302 -0.02294 1.97886 A17 1.80977 0.00450 0.00000 0.02435 0.02761 1.83738 A18 1.82233 -0.00078 0.00000 -0.00953 -0.01516 1.80718 A19 1.62989 0.00009 0.00000 0.04561 0.04284 1.67273 A20 1.87842 -0.00344 0.00000 0.00052 -0.00040 1.87802 A21 1.85449 0.00437 0.00000 0.02888 0.02957 1.88406 A22 2.01989 -0.00523 0.00000 -0.00550 -0.00461 2.01528 A23 2.01712 -0.00285 0.00000 -0.03368 -0.03380 1.98332 A24 1.81107 0.00514 0.00000 -0.00492 -0.00587 1.80519 A25 1.88905 0.00144 0.00000 0.01138 0.01140 1.90045 A26 1.45784 -0.00219 0.00000 -0.03087 -0.03151 1.42633 A27 1.86792 -0.00436 0.00000 -0.01698 -0.01704 1.85088 A28 1.99006 0.00255 0.00000 0.00577 0.00577 1.99583 A29 1.92961 -0.00175 0.00000 -0.02349 -0.02386 1.90574 A30 1.84414 -0.00016 0.00000 0.01121 0.01101 1.85514 A31 1.80423 0.00672 0.00000 0.04768 0.04818 1.85242 A32 2.00993 -0.00268 0.00000 -0.01762 -0.01804 1.99189 A33 1.81946 0.00304 0.00000 0.00679 0.00636 1.82582 A34 1.80797 0.01716 0.00000 0.03192 0.03163 1.83960 A35 1.97222 -0.00278 0.00000 0.03251 0.02831 2.00054 A36 1.91552 -0.01093 0.00000 -0.04392 -0.04370 1.87182 A37 1.88444 -0.00429 0.00000 0.04827 0.04731 1.93175 A38 1.96500 -0.00306 0.00000 -0.03917 -0.03941 1.92559 A39 1.91726 0.00434 0.00000 -0.02541 -0.02409 1.89317 A40 1.42701 0.00196 0.00000 -0.09398 -0.09486 1.33215 A41 1.93101 0.00072 0.00000 0.01735 0.01851 1.94952 A42 1.90294 -0.00116 0.00000 -0.00152 -0.00073 1.90221 A43 1.92232 -0.00088 0.00000 -0.00609 -0.00614 1.91618 A44 1.89503 0.00006 0.00000 -0.00882 -0.01387 1.88117 A45 1.89122 0.00052 0.00000 -0.00949 -0.00807 1.88315 A46 1.92118 0.00077 0.00000 0.00865 0.01039 1.93157 A47 1.91129 0.00068 0.00000 -0.02235 -0.03250 1.87879 A48 1.93749 -0.00450 0.00000 -0.01260 -0.01843 1.91907 D1 -3.01143 -0.01006 0.00000 -0.09831 -0.09813 -3.10956 D2 1.03819 -0.00834 0.00000 -0.05360 -0.05299 0.98519 D3 0.02523 -0.00410 0.00000 0.00785 0.00786 0.03310 D4 -2.20834 -0.00239 0.00000 0.05255 0.05300 -2.15534 D5 0.04413 -0.00284 0.00000 0.06635 0.06652 0.11065 D6 3.06035 0.00280 0.00000 0.09327 0.09331 -3.12952 D7 -2.99036 -0.00869 0.00000 -0.04195 -0.04166 -3.03202 D8 0.02585 -0.00305 0.00000 -0.01503 -0.01487 0.01098 D9 -1.28355 0.00716 0.00000 -0.02145 -0.02101 -1.30456 D10 2.96495 0.00337 0.00000 -0.11353 -0.11479 2.85015 D11 0.81851 0.00779 0.00000 -0.07105 -0.07109 0.74742 D12 2.77017 0.00728 0.00000 0.01139 0.01175 2.78192 D13 0.73548 0.00349 0.00000 -0.08069 -0.08203 0.65344 D14 -1.41096 0.00791 0.00000 -0.03822 -0.03833 -1.44929 D15 1.02613 0.00640 0.00000 -0.05254 -0.05324 0.97289 D16 -1.99268 0.00070 0.00000 -0.07958 -0.08001 -2.07269 D17 -3.08972 0.00458 0.00000 -0.08516 -0.08558 3.10789 D18 0.17466 -0.00112 0.00000 -0.11221 -0.11235 0.06232 D19 -0.84868 0.00167 0.00000 -0.07284 -0.07236 -0.92104 D20 2.41570 -0.00403 0.00000 -0.09989 -0.09913 2.31657 D21 -1.13538 0.00381 0.00000 -0.03123 -0.03136 -1.16673 D22 2.97731 0.00662 0.00000 -0.00818 -0.00792 2.96938 D23 0.88023 0.00484 0.00000 -0.04023 -0.04162 0.83860 D24 2.98406 0.00016 0.00000 -0.02084 -0.02115 2.96292 D25 0.81356 0.00297 0.00000 0.00222 0.00229 0.81585 D26 -1.28352 0.00120 0.00000 -0.02983 -0.03141 -1.31493 D27 0.95066 -0.00283 0.00000 -0.05338 -0.05383 0.89684 D28 -1.21984 -0.00002 0.00000 -0.03033 -0.03039 -1.25023 D29 2.96627 -0.00180 0.00000 -0.06238 -0.06409 2.90217 D30 2.46120 0.00662 0.00000 0.04425 0.04443 2.50563 D31 -1.78940 0.00503 0.00000 0.05026 0.05008 -1.73932 D32 0.50793 0.00189 0.00000 0.00866 0.00848 0.51641 D33 0.51558 -0.00201 0.00000 0.03213 0.03279 0.54837 D34 2.54817 -0.00361 0.00000 0.03815 0.03844 2.58661 D35 -1.43769 -0.00675 0.00000 -0.00346 -0.00315 -1.44084 D36 -1.55800 0.00311 0.00000 0.04571 0.04570 -1.51230 D37 0.47459 0.00151 0.00000 0.05173 0.05135 0.52594 D38 2.77191 -0.00163 0.00000 0.01012 0.00975 2.78167 D39 1.70383 0.00479 0.00000 0.03694 0.03614 1.73997 D40 -2.60359 0.00943 0.00000 0.02965 0.02372 -2.57988 D41 -1.89369 0.00170 0.00000 0.13074 0.13175 -1.76194 D42 0.17504 0.00302 0.00000 0.14689 0.14791 0.32296 D43 2.24011 0.00673 0.00000 0.13952 0.14043 2.38054 D44 2.42114 -0.00614 0.00000 0.11822 0.11849 2.53964 D45 -1.79331 -0.00482 0.00000 0.13437 0.13466 -1.65865 D46 0.27176 -0.00111 0.00000 0.12700 0.12718 0.39893 D47 -2.38328 -0.00653 0.00000 -0.19128 -0.18859 -2.57187 D48 -0.28127 0.00204 0.00000 -0.21045 -0.20896 -0.49023 D49 -0.17734 0.00395 0.00000 -0.11906 -0.11767 -0.29501 D50 0.94729 -0.00246 0.00000 -0.02327 -0.02243 0.92486 D51 -1.13465 0.00049 0.00000 -0.02421 -0.02195 -1.15659 D52 3.12725 -0.00527 0.00000 -0.00576 -0.00235 3.12490 D53 -2.22521 0.00422 0.00000 0.00763 0.00973 -2.21548 D54 -0.17175 0.00067 0.00000 0.00206 0.00292 -0.16882 D55 1.97978 0.00092 0.00000 -0.03427 -0.03406 1.94572 D56 -0.67568 0.00242 0.00000 0.04597 0.04630 -0.62939 D57 -0.03487 -0.00005 0.00000 -0.03854 -0.03869 -0.07356 D58 -2.16191 -0.00067 0.00000 -0.04244 -0.04233 -2.20424 D59 2.00302 -0.00075 0.00000 -0.05010 -0.05097 1.95205 D60 0.49057 -0.00558 0.00000 0.03060 0.02941 0.51997 D61 2.58612 -0.00194 0.00000 0.10697 0.10618 2.69231 D62 -1.57758 -0.00137 0.00000 0.08333 0.08224 -1.49535 D63 -1.50332 -0.00329 0.00000 0.03552 0.03508 -1.46825 D64 0.59223 0.00034 0.00000 0.11189 0.11185 0.70409 D65 2.71171 0.00091 0.00000 0.08825 0.08791 2.79962 D66 2.77755 -0.00603 0.00000 0.00057 0.00031 2.77787 D67 -1.41008 -0.00239 0.00000 0.07694 0.07709 -1.33299 D68 0.70940 -0.00182 0.00000 0.05331 0.05314 0.76255 D69 0.66312 0.02457 0.00000 0.11458 0.11511 0.77823 D70 -1.32577 0.00784 0.00000 0.02876 0.02652 -1.29925 D71 2.80859 0.01167 0.00000 0.06182 0.06052 2.86911 D72 -1.90186 -0.00051 0.00000 0.21501 0.21528 -1.68658 D73 0.18582 -0.00146 0.00000 0.21806 0.21668 0.40251 D74 2.27225 -0.00020 0.00000 0.21794 0.21675 2.48899 D75 2.10963 0.00042 0.00000 -0.11825 -0.11911 1.99052 D76 0.00449 0.00020 0.00000 -0.13310 -0.13278 -0.12829 D77 -2.06310 -0.00092 0.00000 -0.12134 -0.12068 -2.18378 Item Value Threshold Converged? Maximum Force 0.024573 0.000450 NO RMS Force 0.005254 0.000300 NO Maximum Displacement 0.369467 0.001800 NO RMS Displacement 0.076541 0.001200 NO Predicted change in Energy=-4.645562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985686 -0.629533 1.543954 2 6 0 1.025737 -1.233634 0.158795 3 6 0 1.249989 1.342911 0.197677 4 6 0 1.180383 0.695553 1.560766 5 1 0 0.814671 -1.229970 2.432285 6 1 0 1.194612 1.290097 2.468686 7 6 0 -0.039422 -0.582834 -0.771837 8 1 0 0.232278 -0.852743 -1.802354 9 6 0 -0.074874 0.950843 -0.525067 10 1 0 -0.146031 1.546054 -1.450677 11 1 0 1.375599 2.426518 0.242733 12 1 0 0.837184 -2.309160 0.126180 13 6 0 2.291134 0.671660 -0.768424 14 1 0 1.844478 0.708658 -1.767826 15 1 0 3.245936 1.199669 -0.839442 16 6 0 2.421960 -0.818478 -0.413821 17 1 0 2.746813 -1.394385 -1.282403 18 1 0 3.153504 -0.955474 0.385479 19 6 0 -2.018126 -0.064287 0.257688 20 1 0 -2.044165 -0.451516 1.286808 21 8 0 -1.401211 -0.975504 -0.627663 22 8 0 -1.266538 1.136413 0.235844 23 1 0 -3.041291 0.112427 -0.098946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511690 0.000000 3 C 2.402676 2.586578 0.000000 4 C 1.339418 2.389812 1.510606 0.000000 5 H 1.085773 2.283269 3.435504 2.144978 0.000000 6 H 2.140971 3.425396 2.272298 1.085359 2.548807 7 C 2.532966 1.556978 2.512176 2.926301 3.378559 8 H 3.437328 2.149595 3.139547 3.821872 4.291113 9 C 2.811267 2.539872 1.559274 2.447763 3.780630 10 H 3.870630 3.419080 2.169610 3.398752 4.868948 11 H 3.344346 3.677793 1.091793 2.184390 4.298684 12 H 2.203017 1.092416 3.676023 3.347256 2.546228 13 C 2.957090 2.468017 1.570959 2.580593 4.005080 14 H 3.673713 2.855644 2.149162 3.394219 4.739168 15 H 3.759692 3.441907 2.253872 3.206499 4.745354 16 C 2.435460 1.565146 2.533585 2.780791 3.294392 17 H 3.416849 2.250554 3.453101 3.860719 4.190359 18 H 2.479463 2.157812 2.990186 2.828497 3.120080 19 C 3.316153 3.262247 3.558705 3.536359 3.756652 20 H 3.045950 3.362799 3.906101 3.433443 3.176642 21 O 3.245441 2.564219 3.617332 3.774424 3.786577 22 O 3.146780 3.298118 2.525273 2.817303 3.841295 23 H 4.412047 4.291739 4.474053 4.573533 4.803915 6 7 8 9 10 6 H 0.000000 7 C 3.941028 0.000000 8 H 4.874386 1.099380 0.000000 9 C 3.269441 1.553807 2.231306 0.000000 10 H 4.150210 2.237041 2.453777 1.102766 0.000000 11 H 2.505808 3.476756 4.030275 2.207035 2.440945 12 H 4.309262 2.134262 2.491246 3.447258 4.279704 13 C 3.473284 2.646744 2.762554 2.394819 2.677649 14 H 4.325325 2.491791 2.244628 2.299351 2.182646 15 H 3.893561 3.738377 3.771171 3.344925 3.463962 16 C 3.776416 2.498421 2.593050 3.062197 3.641519 17 H 4.866871 2.946590 2.624235 3.746407 4.128322 18 H 3.635876 3.416580 3.651128 3.858181 4.529464 19 C 4.128506 2.289997 3.151151 2.327966 3.002741 20 H 3.862607 2.876501 3.858251 3.021194 3.884202 21 O 4.632345 1.424586 2.015751 2.341048 2.934465 22 O 3.326629 2.340309 3.218298 1.426003 2.065840 23 H 5.091416 3.153948 3.814368 3.111937 3.502141 11 12 13 14 15 11 H 0.000000 12 H 4.767611 0.000000 13 C 2.222649 3.435050 0.000000 14 H 2.685747 3.702584 1.095297 0.000000 15 H 2.484838 4.364217 1.093382 1.751306 0.000000 16 C 3.472166 2.241706 1.537326 2.121076 2.221037 17 H 4.336538 2.543148 2.177236 2.339366 2.678516 18 H 3.823505 2.695374 2.173186 3.019869 2.480648 19 C 4.209716 3.634494 4.490461 4.429432 5.523733 20 H 4.589985 3.619402 4.927506 5.079207 5.935699 21 O 4.476831 2.712440 4.045537 3.830257 5.135387 22 O 2.940290 4.038520 3.725799 3.725062 4.639252 23 H 4.998067 4.577917 5.403304 5.197248 6.423367 16 17 18 19 20 16 C 0.000000 17 H 1.091619 0.000000 18 H 1.092156 1.771969 0.000000 19 C 4.553471 5.181282 5.249410 0.000000 20 H 4.793024 5.517546 5.299258 1.099869 0.000000 21 O 3.832365 4.220218 4.666078 1.412355 2.086421 22 O 4.224770 4.981665 4.892356 1.416701 2.056878 23 H 5.550931 6.096982 6.304805 1.097853 1.797944 21 22 23 21 O 0.000000 22 O 2.285601 0.000000 23 H 2.037890 2.076145 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619605 -0.140246 1.628093 2 6 0 0.646670 -1.169150 0.520920 3 6 0 0.875042 1.273894 -0.297475 4 6 0 0.816391 1.114787 1.203583 5 1 0 0.455472 -0.411872 2.666449 6 1 0 0.839423 1.976393 1.863211 7 6 0 -0.425617 -0.858721 -0.564444 8 1 0 -0.163325 -1.455838 -1.449480 9 6 0 -0.456656 0.670271 -0.839282 10 1 0 -0.535019 0.925657 -1.909204 11 1 0 1.002635 2.310726 -0.614825 12 1 0 0.456258 -2.193968 0.847820 13 6 0 1.906722 0.316125 -0.994775 14 1 0 1.451411 0.021973 -1.946533 15 1 0 2.861644 0.786727 -1.244061 16 6 0 2.038449 -0.973036 -0.167682 17 1 0 2.354856 -1.805479 -0.798996 18 1 0 2.776743 -0.840724 0.626182 19 6 0 -2.394490 -0.020021 0.250544 20 1 0 -2.412111 -0.044468 1.350000 21 8 0 -1.786671 -1.175654 -0.287802 22 8 0 -1.641356 1.102461 -0.173561 23 1 0 -3.420469 0.032991 -0.136545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0412956 1.1539107 1.0683343 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8548320812 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.14D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999587 0.026794 -0.005798 0.008642 Ang= 3.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.587460976 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0092 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 -0.003640313 0.001297000 -0.000652564 2 6 -0.006005938 -0.006020591 -0.000351371 3 6 -0.005988692 -0.003032805 -0.002486251 4 6 0.002179617 -0.000641670 0.000800811 5 1 0.001886602 -0.000588605 -0.000003751 6 1 0.000065229 0.000307580 -0.000182140 7 6 -0.001331740 0.005498949 -0.011308518 8 1 -0.002519592 0.002463266 0.001860696 9 6 -0.002597915 -0.000219599 -0.002144787 10 1 -0.001250642 -0.004372118 -0.000063102 11 1 -0.000585626 0.000079885 0.000271370 12 1 0.005162812 -0.001907667 0.004331529 13 6 0.002070854 0.001355802 -0.000119999 14 1 0.005382696 0.006184659 -0.002660018 15 1 0.000663207 -0.001134020 0.005232460 16 6 -0.002350141 0.003876842 0.004082747 17 1 -0.002494571 -0.002882308 -0.001944340 18 1 0.002438303 -0.002329354 -0.001887127 19 6 0.003110635 0.000613231 -0.001077111 20 1 0.000416587 -0.000782877 0.000677867 21 8 0.004271125 -0.003782143 0.007549275 22 8 0.000922003 0.005315175 -0.000055660 23 1 0.000195502 0.000701367 0.000129985 ------------------------------------------------------------------- Cartesian Forces: Max 0.011308518 RMS 0.003225529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006560125 RMS 0.002025958 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 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 --- -0.00769 0.00303 0.00724 0.01072 0.01466 Eigenvalues --- 0.01537 0.01893 0.02116 0.02332 0.02698 Eigenvalues --- 0.03451 0.03684 0.04107 0.04265 0.04571 Eigenvalues --- 0.05200 0.05374 0.06115 0.06546 0.07057 Eigenvalues --- 0.07739 0.07934 0.08488 0.08647 0.08923 Eigenvalues --- 0.09941 0.10971 0.11104 0.11549 0.12208 Eigenvalues --- 0.12888 0.13869 0.14479 0.16160 0.17528 Eigenvalues --- 0.17814 0.20519 0.21797 0.22211 0.23580 Eigenvalues --- 0.24406 0.26195 0.26979 0.27785 0.29063 Eigenvalues --- 0.31503 0.31973 0.32089 0.33011 0.33469 Eigenvalues --- 0.34703 0.34901 0.34968 0.35468 0.35845 Eigenvalues --- 0.35983 0.39611 0.43081 0.44726 0.45963 Eigenvalues --- 0.50966 0.59748 1.17014 Eigenvectors required to have negative eigenvalues: D43 D54 D46 D56 R17 1 0.23168 -0.22754 0.20779 -0.20318 -0.20119 D53 R14 D77 D75 D65 1 -0.17953 -0.17527 0.17513 0.17175 0.17102 RFO step: Lambda0=6.951567359D-03 Lambda=-5.17213041D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.04204715 RMS(Int)= 0.00196927 Iteration 2 RMS(Cart)= 0.00234963 RMS(Int)= 0.00074388 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00074387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85668 -0.00049 0.00000 0.00124 0.00075 2.85743 R2 2.53113 0.00236 0.00000 -0.00613 -0.00595 2.52519 R3 2.05181 0.00003 0.00000 -0.00075 -0.00075 2.05106 R4 2.06437 0.00086 0.00000 -0.00025 -0.00025 2.06412 R5 2.95770 0.00223 0.00000 0.00784 0.00699 2.96469 R6 2.85463 0.00252 0.00000 -0.00319 -0.00265 2.85198 R7 2.94660 -0.00449 0.00000 0.02469 0.02446 2.97106 R8 2.06319 0.00002 0.00000 0.00062 0.00062 2.06381 R9 2.96868 -0.00146 0.00000 0.00107 0.00151 2.97019 R10 2.05103 0.00002 0.00000 0.00060 0.00060 2.05163 R11 2.07753 -0.00355 0.00000 0.00591 0.00633 2.08386 R12 2.93627 -0.00243 0.00000 -0.01116 -0.01082 2.92545 R13 2.69208 -0.00333 0.00000 -0.00864 -0.00796 2.68412 R14 4.95909 0.00163 0.00000 -0.20470 -0.20436 4.75473 R15 2.08393 -0.00170 0.00000 -0.00113 -0.00111 2.08282 R16 2.69476 -0.00250 0.00000 -0.01357 -0.01406 2.68070 R17 4.12460 0.00250 0.00000 -0.13634 -0.13646 3.98814 R18 2.06981 0.00205 0.00000 0.00486 0.00492 2.07473 R19 2.06619 -0.00031 0.00000 -0.00256 -0.00256 2.06363 R20 2.90512 0.00333 0.00000 -0.00416 -0.00439 2.90074 R21 2.06286 0.00178 0.00000 0.01138 0.01096 2.07382 R22 2.06388 0.00054 0.00000 -0.00059 -0.00059 2.06329 R23 2.07845 0.00090 0.00000 0.00174 0.00174 2.08019 R24 2.66896 0.00014 0.00000 0.00751 0.00769 2.67665 R25 2.67718 -0.00079 0.00000 0.00669 0.00619 2.68336 R26 2.07464 -0.00011 0.00000 0.00098 0.00098 2.07562 A1 1.98558 0.00054 0.00000 -0.00477 -0.00499 1.98059 A2 2.13277 -0.00063 0.00000 -0.00802 -0.00792 2.12485 A3 2.16483 0.00009 0.00000 0.01279 0.01289 2.17773 A4 2.00009 0.00089 0.00000 -0.02018 -0.01975 1.98034 A5 1.82644 -0.00270 0.00000 0.03949 0.03976 1.86620 A6 1.98690 -0.00029 0.00000 -0.03176 -0.03140 1.95550 A7 1.84559 0.00065 0.00000 -0.00590 -0.00570 1.83989 A8 1.97512 0.00030 0.00000 -0.00441 -0.00460 1.97051 A9 1.98488 -0.00191 0.00000 0.01323 0.01339 1.99827 A10 1.94598 -0.00064 0.00000 0.00045 0.00061 1.94658 A11 1.74226 0.00162 0.00000 0.00212 0.00186 1.74412 A12 1.95327 0.00016 0.00000 -0.00487 -0.00495 1.94832 A13 2.00350 0.00307 0.00000 -0.01134 -0.01294 1.99056 A14 2.15835 -0.00120 0.00000 0.01770 0.01464 2.17299 A15 2.11703 -0.00173 0.00000 -0.01712 -0.01930 2.09773 A16 1.97886 0.00173 0.00000 -0.01295 -0.01191 1.96696 A17 1.83738 0.00234 0.00000 0.03551 0.03566 1.87304 A18 1.80718 0.00001 0.00000 -0.00081 -0.00235 1.80482 A19 1.67273 -0.00174 0.00000 0.06152 0.06225 1.73498 A20 1.87802 -0.00126 0.00000 -0.00488 -0.00450 1.87352 A21 1.88406 0.00313 0.00000 -0.04520 -0.04505 1.83900 A22 2.01528 -0.00534 0.00000 -0.03412 -0.03329 1.98199 A23 1.98332 -0.00115 0.00000 0.00972 0.00874 1.99206 A24 1.80519 0.00300 0.00000 -0.00063 -0.00287 1.80232 A25 1.90045 0.00130 0.00000 0.07626 0.07618 1.97663 A26 1.42633 -0.00077 0.00000 0.02453 0.02453 1.45086 A27 1.85088 -0.00081 0.00000 -0.04807 -0.04784 1.80304 A28 1.99583 0.00020 0.00000 0.01395 0.01399 2.00982 A29 1.90574 -0.00100 0.00000 -0.00660 -0.00664 1.89910 A30 1.85514 0.00048 0.00000 0.02058 0.02060 1.87574 A31 1.85242 0.00143 0.00000 0.01184 0.01121 1.86363 A32 1.99189 -0.00018 0.00000 0.00477 0.00460 1.99649 A33 1.82582 -0.00053 0.00000 0.04677 0.04682 1.87264 A34 1.83960 0.00489 0.00000 -0.00257 -0.00305 1.83655 A35 2.00054 -0.00251 0.00000 -0.00696 -0.00701 1.99353 A36 1.87182 -0.00183 0.00000 0.00216 0.00246 1.87428 A37 1.93175 -0.00037 0.00000 0.00599 0.00611 1.93786 A38 1.92559 -0.00108 0.00000 0.00298 0.00296 1.92855 A39 1.89317 0.00087 0.00000 -0.00141 -0.00131 1.89186 A40 1.33215 -0.00030 0.00000 0.01279 0.01189 1.34405 A41 1.94952 -0.00095 0.00000 0.00133 0.00207 1.95159 A42 1.90221 -0.00072 0.00000 -0.02112 -0.02067 1.88153 A43 1.91618 0.00036 0.00000 0.00387 0.00386 1.92004 A44 1.88117 0.00209 0.00000 0.01197 0.00931 1.89048 A45 1.88315 -0.00007 0.00000 -0.00756 -0.00701 1.87614 A46 1.93157 -0.00070 0.00000 0.01215 0.01307 1.94464 A47 1.87879 -0.00080 0.00000 -0.00049 -0.00205 1.87674 A48 1.91907 -0.00326 0.00000 -0.00933 -0.01374 1.90533 D1 -3.10956 -0.00408 0.00000 -0.08044 -0.08030 3.09333 D2 0.98519 -0.00227 0.00000 -0.05641 -0.05673 0.92847 D3 0.03310 -0.00195 0.00000 -0.08741 -0.08770 -0.05460 D4 -2.15534 -0.00014 0.00000 -0.06338 -0.06412 -2.21946 D5 0.11065 -0.00129 0.00000 0.06491 0.06450 0.17516 D6 -3.12952 0.00030 0.00000 -0.05930 -0.06097 3.09269 D7 -3.03202 -0.00347 0.00000 0.07201 0.07214 -2.95988 D8 0.01098 -0.00188 0.00000 -0.05220 -0.05333 -0.04235 D9 -1.30456 0.00246 0.00000 0.02401 0.02438 -1.28018 D10 2.85015 0.00098 0.00000 0.02255 0.02311 2.87327 D11 0.74742 0.00277 0.00000 0.02719 0.02743 0.77485 D12 2.78192 0.00351 0.00000 0.04099 0.04105 2.82297 D13 0.65344 0.00203 0.00000 0.03952 0.03979 0.69323 D14 -1.44929 0.00381 0.00000 0.04416 0.04410 -1.40519 D15 0.97289 0.00150 0.00000 -0.04286 -0.04280 0.93009 D16 -2.07269 -0.00007 0.00000 0.07595 0.07464 -1.99804 D17 3.10789 0.00132 0.00000 -0.04902 -0.04866 3.05924 D18 0.06232 -0.00025 0.00000 0.06980 0.06878 0.13110 D19 -0.92104 0.00008 0.00000 -0.04795 -0.04773 -0.96878 D20 2.31657 -0.00149 0.00000 0.07086 0.06971 2.38627 D21 -1.16673 0.00102 0.00000 -0.02737 -0.02703 -1.19377 D22 2.96938 0.00132 0.00000 -0.00957 -0.00949 2.95989 D23 0.83860 0.00086 0.00000 -0.05091 -0.05176 0.78685 D24 2.96292 0.00062 0.00000 -0.01833 -0.01802 2.94489 D25 0.81585 0.00091 0.00000 -0.00053 -0.00048 0.81536 D26 -1.31493 0.00045 0.00000 -0.04187 -0.04275 -1.35768 D27 0.89684 -0.00018 0.00000 -0.01406 -0.01359 0.88325 D28 -1.25023 0.00011 0.00000 0.00374 0.00395 -1.24628 D29 2.90217 -0.00034 0.00000 -0.03760 -0.03831 2.86386 D30 2.50563 0.00166 0.00000 0.00189 0.00214 2.50776 D31 -1.73932 0.00183 0.00000 0.00349 0.00359 -1.73573 D32 0.51641 0.00088 0.00000 0.01572 0.01565 0.53206 D33 0.54837 0.00074 0.00000 0.00269 0.00274 0.55112 D34 2.58661 0.00091 0.00000 0.00430 0.00420 2.59081 D35 -1.44084 -0.00004 0.00000 0.01653 0.01626 -1.42458 D36 -1.51230 0.00053 0.00000 0.00302 0.00306 -1.50924 D37 0.52594 0.00069 0.00000 0.00462 0.00451 0.53046 D38 2.78167 -0.00025 0.00000 0.01685 0.01657 2.79824 D39 1.73997 0.00272 0.00000 0.00842 0.00919 1.74916 D40 -2.57988 0.00491 0.00000 0.02195 0.02132 -2.55856 D41 -1.76194 -0.00301 0.00000 0.07578 0.07588 -1.68606 D42 0.32296 -0.00066 0.00000 0.02184 0.02203 0.34499 D43 2.38054 0.00219 0.00000 0.11795 0.11773 2.49828 D44 2.53964 -0.00656 0.00000 0.04021 0.04064 2.58027 D45 -1.65865 -0.00421 0.00000 -0.01373 -0.01321 -1.67187 D46 0.39893 -0.00136 0.00000 0.08238 0.08249 0.48142 D47 -2.57187 -0.00060 0.00000 0.00833 0.00850 -2.56337 D48 -0.49023 0.00236 0.00000 0.00868 0.00958 -0.48065 D49 -0.29501 0.00158 0.00000 -0.04391 -0.04456 -0.33956 D50 0.92486 -0.00128 0.00000 0.00010 0.00045 0.92531 D51 -1.15659 -0.00112 0.00000 0.03110 0.03092 -1.12567 D52 3.12490 -0.00499 0.00000 -0.02247 -0.02319 3.10171 D53 -2.21548 0.00355 0.00000 -0.11598 -0.11584 -2.33132 D54 -0.16882 0.00124 0.00000 -0.13990 -0.13950 -0.30833 D55 1.94572 0.00216 0.00000 -0.09188 -0.09059 1.85513 D56 -0.62939 0.00378 0.00000 -0.02906 -0.02916 -0.65855 D57 -0.07356 -0.00159 0.00000 0.00715 0.00700 -0.06656 D58 -2.20424 -0.00165 0.00000 0.00538 0.00550 -2.19874 D59 1.95205 -0.00244 0.00000 -0.01714 -0.01727 1.93479 D60 0.51997 -0.00171 0.00000 -0.01695 -0.01676 0.50321 D61 2.69231 -0.00184 0.00000 -0.02357 -0.02369 2.66862 D62 -1.49535 -0.00169 0.00000 -0.01952 -0.01940 -1.51475 D63 -1.46825 -0.00103 0.00000 0.03583 0.03597 -1.43227 D64 0.70409 -0.00116 0.00000 0.02921 0.02905 0.73313 D65 2.79962 -0.00102 0.00000 0.03326 0.03333 2.83295 D66 2.77787 -0.00244 0.00000 0.00031 0.00043 2.77830 D67 -1.33299 -0.00257 0.00000 -0.00630 -0.00650 -1.33948 D68 0.76255 -0.00243 0.00000 -0.00225 -0.00221 0.76034 D69 0.77823 0.00494 0.00000 0.01064 0.01015 0.78837 D70 -1.29925 0.00059 0.00000 0.01434 0.01445 -1.28480 D71 2.86911 0.00160 0.00000 0.00786 0.00783 2.87694 D72 -1.68658 -0.00084 0.00000 -0.07766 -0.07757 -1.76415 D73 0.40251 -0.00095 0.00000 -0.09518 -0.09583 0.30668 D74 2.48899 -0.00066 0.00000 -0.07831 -0.07903 2.40997 D75 1.99052 -0.00059 0.00000 0.14724 0.14667 2.13719 D76 -0.12829 -0.00027 0.00000 0.15084 0.15077 0.02247 D77 -2.18378 -0.00104 0.00000 0.14602 0.14614 -2.03764 Item Value Threshold Converged? Maximum Force 0.006560 0.000450 NO RMS Force 0.002026 0.000300 NO Maximum Displacement 0.200547 0.001800 NO RMS Displacement 0.042117 0.001200 NO Predicted change in Energy= 1.024148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968941 -0.606432 1.556654 2 6 0 1.028675 -1.215801 0.174082 3 6 0 1.269657 1.337929 0.201619 4 6 0 1.219420 0.706072 1.571262 5 1 0 0.736218 -1.202031 2.433659 6 1 0 1.180830 1.329676 2.459137 7 6 0 -0.029203 -0.590797 -0.753680 8 1 0 0.294994 -0.837575 -1.778379 9 6 0 -0.081075 0.934563 -0.494579 10 1 0 -0.131579 1.545809 -1.410345 11 1 0 1.393516 2.422389 0.238146 12 1 0 0.871255 -2.296666 0.167990 13 6 0 2.293745 0.670776 -0.786595 14 1 0 1.783463 0.729462 -1.756929 15 1 0 3.248731 1.190940 -0.886376 16 6 0 2.416848 -0.819536 -0.440110 17 1 0 2.703044 -1.406590 -1.322035 18 1 0 3.171475 -0.970953 0.334316 19 6 0 -2.023060 -0.080842 0.246374 20 1 0 -2.133512 -0.497744 1.259156 21 8 0 -1.386239 -0.991999 -0.631412 22 8 0 -1.216911 1.084196 0.341969 23 1 0 -3.010925 0.148437 -0.175492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512086 0.000000 3 C 2.388951 2.565223 0.000000 4 C 1.336271 2.383714 1.509201 0.000000 5 H 1.085374 2.278466 3.423150 2.148970 0.000000 6 H 2.146599 3.424045 2.259280 1.085677 2.570578 7 C 2.516779 1.539635 2.513886 2.940456 3.334457 8 H 3.410290 2.119775 3.098900 3.802303 4.250738 9 C 2.772139 2.510521 1.572220 2.451774 3.715855 10 H 3.827057 3.388670 2.145951 3.379399 4.804172 11 H 3.330538 3.656999 1.092121 2.180195 4.288209 12 H 2.189708 1.092286 3.656520 3.332691 2.519864 13 C 2.979460 2.466268 1.571756 2.591314 4.037739 14 H 3.664409 2.842983 2.114271 3.375729 4.731640 15 H 3.794257 3.441747 2.263200 3.223847 4.802256 16 C 2.475664 1.568847 2.526364 2.794088 3.351024 17 H 3.454593 2.253503 3.450870 3.877582 4.244464 18 H 2.545220 2.162688 2.994238 2.855341 3.223525 19 C 3.308344 3.256753 3.585652 3.590019 3.695253 20 H 3.118578 3.419417 4.008695 3.576134 3.179753 21 O 3.237771 2.555526 3.629916 3.811125 3.734112 22 O 3.018547 3.218824 2.503417 2.754967 3.662884 23 H 4.405620 4.278050 4.458754 4.610631 4.761567 6 7 8 9 10 6 H 0.000000 7 C 3.933776 0.000000 8 H 4.841305 1.102729 0.000000 9 C 3.236195 1.548079 2.220371 0.000000 10 H 4.091702 2.237583 2.449068 1.102180 0.000000 11 H 2.484363 3.476657 3.987542 2.219219 2.410774 12 H 4.300645 2.137824 2.499876 3.433187 4.273340 13 C 3.493925 2.643623 2.693282 2.407204 2.652724 14 H 4.301005 2.456695 2.161389 2.260995 2.110433 15 H 3.935470 3.733236 3.692575 3.362566 3.439037 16 C 3.814772 2.476653 2.508696 3.052777 3.609805 17 H 4.909333 2.907527 2.516094 3.730549 4.093842 18 H 3.710853 3.401852 3.571473 3.859682 4.504232 19 C 4.141351 2.288149 3.169486 2.313301 2.994731 20 H 3.970426 2.913465 3.903811 3.056073 3.912809 21 O 4.640206 1.420373 2.041060 2.331055 2.936219 22 O 3.208087 2.327381 3.236501 1.418564 2.112259 23 H 5.089932 3.125929 3.804020 3.050218 3.430473 11 12 13 14 15 11 H 0.000000 12 H 4.748385 0.000000 13 C 2.220058 3.426431 0.000000 14 H 2.645447 3.700661 1.097899 0.000000 15 H 2.494563 4.350572 1.092028 1.765740 0.000000 16 C 3.466600 2.222736 1.535004 2.129456 2.221080 17 H 4.337062 2.523462 2.183958 2.365899 2.689746 18 H 3.832122 2.660111 2.173046 3.031716 2.483917 19 C 4.235472 3.645967 4.501862 4.377148 5.540066 20 H 4.691435 3.668158 5.015091 5.093671 6.035188 21 O 4.487897 2.727174 4.041186 3.778522 5.129637 22 O 2.935280 3.977554 3.710698 3.678784 4.632730 23 H 4.974038 4.600851 5.365241 5.081799 6.385567 16 17 18 19 20 16 C 0.000000 17 H 1.097421 0.000000 18 H 1.091845 1.775586 0.000000 19 C 4.552988 5.153015 5.270979 0.000000 20 H 4.867938 5.557050 5.405751 1.100788 0.000000 21 O 3.811798 4.167862 4.658952 1.416423 2.092116 22 O 4.176128 4.933454 4.845785 1.419975 2.045464 23 H 5.519756 6.031758 6.303571 1.098371 1.801560 21 22 23 21 O 0.000000 22 O 2.299289 0.000000 23 H 2.036679 2.088516 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562294 0.051912 1.635109 2 6 0 0.617255 -1.091591 0.647291 3 6 0 0.908094 1.223933 -0.417665 4 6 0 0.838369 1.240222 1.089837 5 1 0 0.313392 -0.107143 2.679515 6 1 0 0.807396 2.184447 1.624789 7 6 0 -0.423337 -0.907713 -0.472456 8 1 0 -0.098720 -1.574457 -1.288598 9 6 0 -0.446650 0.582294 -0.891842 10 1 0 -0.480407 0.743277 -1.981679 11 1 0 1.052991 2.217536 -0.847183 12 1 0 0.438717 -2.068395 1.102336 13 6 0 1.924030 0.182134 -1.011758 14 1 0 1.420042 -0.172403 -1.920428 15 1 0 2.889532 0.594623 -1.312062 16 6 0 2.016099 -1.018015 -0.059181 17 1 0 2.295312 -1.930502 -0.601160 18 1 0 2.763582 -0.834934 0.715336 19 6 0 -2.411984 0.012136 0.186928 20 1 0 -2.535845 0.070789 1.279151 21 8 0 -1.788592 -1.196857 -0.208006 22 8 0 -1.583665 1.093272 -0.214772 23 1 0 -3.392962 0.053975 -0.305364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0475851 1.1627842 1.0732337 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.2997949004 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.80D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998688 0.050464 0.006490 0.005745 Ang= 5.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.583726899 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0091 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 0.003686190 -0.002944471 -0.000751460 2 6 -0.001183755 -0.013726513 0.003660634 3 6 -0.002976287 -0.002829065 -0.001366181 4 6 -0.003509903 0.004095913 -0.000234806 5 1 0.002785774 -0.000388267 0.000764535 6 1 0.001864469 -0.001355349 0.000938234 7 6 -0.000052136 0.009005786 -0.017655850 8 1 -0.008522591 0.001445045 0.002224531 9 6 0.011347139 0.002710660 0.003771717 10 1 -0.008984245 -0.003694415 -0.000450593 11 1 -0.001111117 0.000111627 -0.000094161 12 1 0.002621023 -0.001904728 0.002972137 13 6 -0.004672722 0.002486807 -0.000842982 14 1 0.011070400 0.004638541 -0.003907387 15 1 0.000635071 -0.000189195 0.004601828 16 6 -0.003176935 0.003324070 0.005338953 17 1 -0.003745646 -0.000880829 0.001253077 18 1 0.002303776 -0.001857222 -0.001291603 19 6 0.001947914 0.000218911 0.000185466 20 1 -0.000127542 -0.000775285 -0.000664165 21 8 0.003247672 -0.002692055 0.008347073 22 8 -0.003441977 0.004142065 -0.007341481 23 1 -0.000004571 0.001057969 0.000542483 ------------------------------------------------------------------- Cartesian Forces: Max 0.017655850 RMS 0.004646102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012726275 RMS 0.003167778 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 15 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00573 0.00386 0.00974 0.01132 0.01359 Eigenvalues --- 0.01561 0.02061 0.02136 0.02529 0.02690 Eigenvalues --- 0.03459 0.03610 0.04112 0.04260 0.04540 Eigenvalues --- 0.05214 0.05375 0.06090 0.06517 0.07219 Eigenvalues --- 0.07814 0.07931 0.08563 0.08750 0.08937 Eigenvalues --- 0.09951 0.10978 0.11207 0.11544 0.12340 Eigenvalues --- 0.12876 0.13894 0.14379 0.16282 0.17637 Eigenvalues --- 0.17839 0.20711 0.21874 0.22288 0.23654 Eigenvalues --- 0.24515 0.26214 0.26892 0.27863 0.29378 Eigenvalues --- 0.31505 0.31888 0.32091 0.33013 0.33599 Eigenvalues --- 0.34712 0.34924 0.34980 0.35541 0.35845 Eigenvalues --- 0.36011 0.39970 0.43310 0.44844 0.46018 Eigenvalues --- 0.51694 0.60171 1.17705 Eigenvectors required to have negative eigenvalues: D73 D76 D72 D74 D75 1 0.28772 -0.27466 0.26491 0.25915 -0.25374 D55 D77 R14 D48 D47 1 0.25180 -0.24962 0.21624 -0.19117 -0.16789 RFO step: Lambda0=4.304611140D-03 Lambda=-1.29673964D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.988 Iteration 1 RMS(Cart)= 0.06619621 RMS(Int)= 0.01385744 Iteration 2 RMS(Cart)= 0.01761811 RMS(Int)= 0.00235702 Iteration 3 RMS(Cart)= 0.00040932 RMS(Int)= 0.00233334 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00233334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85743 -0.00107 0.00000 -0.00448 -0.00518 2.85225 R2 2.52519 0.00717 0.00000 -0.00063 -0.00042 2.52477 R3 2.05106 0.00023 0.00000 0.00044 0.00044 2.05150 R4 2.06412 0.00149 0.00000 0.00044 0.00044 2.06456 R5 2.96469 -0.00050 0.00000 0.00839 0.00755 2.97224 R6 2.85198 0.00545 0.00000 -0.00527 -0.00445 2.84753 R7 2.97106 -0.00159 0.00000 -0.01776 -0.01802 2.95304 R8 2.06381 -0.00002 0.00000 0.00040 0.00040 2.06421 R9 2.97019 -0.00333 0.00000 0.01913 0.01990 2.99009 R10 2.05163 -0.00008 0.00000 -0.00048 -0.00048 2.05115 R11 2.08386 -0.00703 0.00000 -0.01465 -0.01453 2.06933 R12 2.92545 -0.00218 0.00000 -0.00300 -0.00484 2.92061 R13 2.68412 -0.00156 0.00000 0.00653 0.00821 2.69233 R14 4.75473 0.00521 0.00000 0.22068 0.22035 4.97508 R15 2.08282 -0.00175 0.00000 -0.01214 -0.01268 2.07014 R16 2.68070 -0.00174 0.00000 0.01308 0.01148 2.69218 R17 3.98814 0.00414 0.00000 0.06393 0.06429 4.05243 R18 2.07473 0.00076 0.00000 0.00720 0.00733 2.08206 R19 2.06363 0.00004 0.00000 -0.00097 -0.00097 2.06266 R20 2.90074 0.00623 0.00000 0.01098 0.01273 2.91347 R21 2.07382 -0.00137 0.00000 -0.01312 -0.01250 2.06133 R22 2.06329 0.00093 0.00000 0.00266 0.00266 2.06595 R23 2.08019 -0.00030 0.00000 -0.00321 -0.00321 2.07698 R24 2.67665 -0.00087 0.00000 -0.00299 -0.00214 2.67451 R25 2.68336 -0.00166 0.00000 0.00641 0.00546 2.68883 R26 2.07562 0.00002 0.00000 -0.00357 -0.00357 2.07205 A1 1.98059 0.00103 0.00000 0.00810 0.00856 1.98915 A2 2.12485 -0.00016 0.00000 0.00012 -0.00070 2.12414 A3 2.17773 -0.00086 0.00000 -0.00791 -0.00876 2.16897 A4 1.98034 0.00347 0.00000 0.00954 0.00952 1.98986 A5 1.86620 -0.00835 0.00000 -0.02561 -0.02523 1.84097 A6 1.95550 0.00233 0.00000 0.00757 0.00753 1.96303 A7 1.83989 0.00648 0.00000 0.01387 0.01450 1.85438 A8 1.97051 0.00052 0.00000 -0.01136 -0.01266 1.95785 A9 1.99827 -0.00570 0.00000 -0.01697 -0.01699 1.98127 A10 1.94658 -0.00315 0.00000 0.02088 0.02138 1.96796 A11 1.74412 0.00011 0.00000 0.01575 0.01500 1.75912 A12 1.94832 0.00186 0.00000 -0.01489 -0.01495 1.93337 A13 1.99056 0.00680 0.00000 0.01502 0.01286 2.00342 A14 2.17299 -0.00456 0.00000 0.00009 -0.00540 2.16759 A15 2.09773 -0.00110 0.00000 0.01854 0.01321 2.11094 A16 1.96696 0.00520 0.00000 -0.01640 -0.01574 1.95122 A17 1.87304 0.00013 0.00000 -0.01428 -0.01217 1.86087 A18 1.80482 0.00022 0.00000 0.00399 -0.00059 1.80424 A19 1.73498 -0.00363 0.00000 -0.04481 -0.04472 1.69026 A20 1.87352 0.00016 0.00000 -0.00627 -0.00591 1.86761 A21 1.83900 0.00455 0.00000 0.00193 0.00169 1.84070 A22 1.98199 -0.00149 0.00000 0.03751 0.03960 2.02159 A23 1.99206 -0.00236 0.00000 -0.00439 -0.00399 1.98807 A24 1.80232 0.00145 0.00000 0.02174 0.01714 1.81946 A25 1.97663 -0.00253 0.00000 -0.04773 -0.04618 1.93045 A26 1.45086 -0.00276 0.00000 0.04871 0.04798 1.49884 A27 1.80304 0.00096 0.00000 0.03458 0.03405 1.83709 A28 2.00982 0.00060 0.00000 -0.01502 -0.01477 1.99505 A29 1.89910 -0.00213 0.00000 0.00246 0.00230 1.90140 A30 1.87574 -0.00149 0.00000 -0.01433 -0.01446 1.86128 A31 1.86363 0.00262 0.00000 0.00304 0.00387 1.86750 A32 1.99649 -0.00019 0.00000 -0.00562 -0.00623 1.99026 A33 1.87264 -0.00049 0.00000 -0.04997 -0.05011 1.82253 A34 1.83655 0.01147 0.00000 0.01735 0.01595 1.85250 A35 1.99353 -0.00438 0.00000 0.01364 0.01084 2.00437 A36 1.87428 -0.00555 0.00000 -0.02776 -0.02719 1.84709 A37 1.93786 -0.00292 0.00000 0.05540 0.05595 1.99382 A38 1.92855 -0.00154 0.00000 -0.03432 -0.03469 1.89386 A39 1.89186 0.00284 0.00000 -0.02753 -0.02712 1.86474 A40 1.34405 0.00361 0.00000 -0.05345 -0.05270 1.29134 A41 1.95159 -0.00034 0.00000 0.00029 0.00285 1.95443 A42 1.88153 0.00000 0.00000 0.03119 0.03358 1.91511 A43 1.92004 -0.00007 0.00000 -0.00325 -0.00330 1.91675 A44 1.89048 -0.00005 0.00000 -0.00771 -0.01863 1.87185 A45 1.87614 0.00057 0.00000 0.00500 0.00765 1.88379 A46 1.94464 -0.00011 0.00000 -0.02650 -0.02342 1.92122 A47 1.87674 0.00095 0.00000 -0.01556 -0.02455 1.85219 A48 1.90533 0.00004 0.00000 0.01155 -0.00671 1.89862 D1 3.09333 -0.00217 0.00000 0.05049 0.05065 -3.13921 D2 0.92847 -0.00134 0.00000 0.05322 0.05326 0.98172 D3 -0.05460 -0.00135 0.00000 0.10130 0.10117 0.04657 D4 -2.21946 -0.00052 0.00000 0.10403 0.10377 -2.11569 D5 0.17516 -0.00535 0.00000 -0.06716 -0.06730 0.10785 D6 3.09269 0.00039 0.00000 0.10502 0.10363 -3.08686 D7 -2.95988 -0.00620 0.00000 -0.11980 -0.11935 -3.07923 D8 -0.04235 -0.00046 0.00000 0.05238 0.05159 0.00924 D9 -1.28018 0.00295 0.00000 0.01587 0.01661 -1.26357 D10 2.87327 0.00121 0.00000 -0.07382 -0.07412 2.79915 D11 0.77485 0.00427 0.00000 -0.02807 -0.02801 0.74683 D12 2.82297 0.00295 0.00000 0.01697 0.01754 2.84051 D13 0.69323 0.00120 0.00000 -0.07272 -0.07319 0.62004 D14 -1.40519 0.00426 0.00000 -0.02697 -0.02708 -1.43227 D15 0.93009 0.00365 0.00000 0.04576 0.04534 0.97543 D16 -1.99804 -0.00127 0.00000 -0.11569 -0.11688 -2.11493 D17 3.05924 0.00441 0.00000 0.07414 0.07401 3.13324 D18 0.13110 -0.00051 0.00000 -0.08731 -0.08822 0.04288 D19 -0.96878 0.00233 0.00000 0.02667 0.02702 -0.94175 D20 2.38627 -0.00258 0.00000 -0.13478 -0.13520 2.25107 D21 -1.19377 0.00329 0.00000 0.03902 0.03953 -1.15424 D22 2.95989 0.00350 0.00000 0.04637 0.04633 3.00622 D23 0.78685 0.00436 0.00000 0.08144 0.07860 0.86545 D24 2.94489 0.00029 0.00000 0.03176 0.03257 2.97747 D25 0.81536 0.00050 0.00000 0.03911 0.03938 0.85474 D26 -1.35768 0.00136 0.00000 0.07417 0.07165 -1.28603 D27 0.88325 -0.00062 0.00000 0.03182 0.03246 0.91570 D28 -1.24628 -0.00041 0.00000 0.03916 0.03926 -1.20702 D29 2.86386 0.00045 0.00000 0.07423 0.07153 2.93539 D30 2.50776 0.00439 0.00000 0.05685 0.05762 2.56538 D31 -1.73573 0.00351 0.00000 0.05425 0.05432 -1.68141 D32 0.53206 0.00184 0.00000 0.03610 0.03565 0.56772 D33 0.55112 -0.00106 0.00000 0.03824 0.03894 0.59005 D34 2.59081 -0.00194 0.00000 0.03564 0.03564 2.62645 D35 -1.42458 -0.00362 0.00000 0.01749 0.01697 -1.40761 D36 -1.50924 0.00174 0.00000 0.01176 0.01246 -1.49679 D37 0.53046 0.00086 0.00000 0.00916 0.00916 0.53961 D38 2.79824 -0.00081 0.00000 -0.00899 -0.00950 2.78874 D39 1.74916 -0.00024 0.00000 0.02007 0.01880 1.76796 D40 -2.55856 0.00280 0.00000 0.00796 0.00324 -2.55532 D41 -1.68606 -0.00264 0.00000 -0.07508 -0.07511 -1.76117 D42 0.34499 0.00175 0.00000 -0.07931 -0.07911 0.26587 D43 2.49828 -0.00173 0.00000 -0.12593 -0.12669 2.37159 D44 2.58027 -0.00533 0.00000 -0.05293 -0.05339 2.52688 D45 -1.67187 -0.00094 0.00000 -0.05716 -0.05739 -1.72926 D46 0.48142 -0.00443 0.00000 -0.10378 -0.10497 0.37645 D47 -2.56337 -0.00207 0.00000 -0.05088 -0.04780 -2.61117 D48 -0.48065 0.00402 0.00000 -0.07401 -0.07125 -0.55190 D49 -0.33956 0.00408 0.00000 -0.01169 -0.01224 -0.35181 D50 0.92531 -0.00068 0.00000 -0.03397 -0.03472 0.89059 D51 -1.12567 -0.00255 0.00000 -0.02517 -0.02644 -1.15211 D52 3.10171 -0.00090 0.00000 -0.01555 -0.01301 3.08869 D53 -2.33132 0.00288 0.00000 0.22082 0.22100 -2.11032 D54 -0.30833 0.00324 0.00000 0.24417 0.24472 -0.06361 D55 1.85513 -0.00012 0.00000 0.22610 0.22510 2.08023 D56 -0.65855 0.00249 0.00000 0.06903 0.06829 -0.59025 D57 -0.06656 -0.00054 0.00000 -0.04637 -0.04586 -0.11243 D58 -2.19874 -0.00102 0.00000 -0.04023 -0.03941 -2.23815 D59 1.93479 -0.00145 0.00000 -0.02717 -0.02611 1.90867 D60 0.50321 -0.00221 0.00000 -0.04297 -0.04312 0.46010 D61 2.66862 -0.00185 0.00000 0.01756 0.01824 2.68686 D62 -1.51475 -0.00122 0.00000 -0.00340 -0.00350 -1.51825 D63 -1.43227 -0.00360 0.00000 -0.08529 -0.08543 -1.51770 D64 0.73313 -0.00324 0.00000 -0.02476 -0.02407 0.70906 D65 2.83295 -0.00261 0.00000 -0.04572 -0.04582 2.78713 D66 2.77830 -0.00343 0.00000 -0.06616 -0.06641 2.71188 D67 -1.33948 -0.00307 0.00000 -0.00563 -0.00506 -1.34454 D68 0.76034 -0.00244 0.00000 -0.02659 -0.02680 0.73353 D69 0.78837 0.01273 0.00000 0.03542 0.03470 0.82307 D70 -1.28480 0.00301 0.00000 -0.03652 -0.03857 -1.32337 D71 2.87694 0.00489 0.00000 -0.01057 -0.01158 2.86536 D72 -1.76415 -0.00175 0.00000 0.19419 0.19543 -1.56871 D73 0.30668 -0.00198 0.00000 0.22786 0.22650 0.53318 D74 2.40997 -0.00182 0.00000 0.19476 0.19273 2.60269 D75 2.13719 -0.00148 0.00000 -0.28843 -0.28996 1.84723 D76 0.02247 -0.00104 0.00000 -0.30247 -0.30193 -0.27946 D77 -2.03764 -0.00164 0.00000 -0.28832 -0.28696 -2.32460 Item Value Threshold Converged? Maximum Force 0.012726 0.000450 NO RMS Force 0.003168 0.000300 NO Maximum Displacement 0.443035 0.001800 NO RMS Displacement 0.077154 0.001200 NO Predicted change in Energy=-6.330596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945337 -0.626328 1.530571 2 6 0 0.998785 -1.235669 0.150727 3 6 0 1.220576 1.339785 0.188052 4 6 0 1.136201 0.695906 1.547790 5 1 0 0.806512 -1.235576 2.418311 6 1 0 1.180014 1.294177 2.452384 7 6 0 -0.054056 -0.575633 -0.786534 8 1 0 0.243275 -0.828068 -1.809757 9 6 0 -0.094963 0.952845 -0.561354 10 1 0 -0.086746 1.538371 -1.487176 11 1 0 1.368311 2.420198 0.251910 12 1 0 0.840445 -2.316548 0.135638 13 6 0 2.304778 0.679984 -0.756827 14 1 0 1.893247 0.766774 -1.775172 15 1 0 3.267465 1.194362 -0.763790 16 6 0 2.399278 -0.824953 -0.435584 17 1 0 2.745906 -1.439508 -1.267467 18 1 0 3.115366 -0.961649 0.379115 19 6 0 -1.990391 -0.071661 0.285554 20 1 0 -1.899067 -0.441471 1.316525 21 8 0 -1.417650 -0.965415 -0.650509 22 8 0 -1.305563 1.169009 0.157896 23 1 0 -3.048752 0.054354 0.028130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509345 0.000000 3 C 2.396605 2.585256 0.000000 4 C 1.336050 2.387812 1.506846 0.000000 5 H 1.085605 2.275721 3.431908 2.144091 0.000000 6 H 2.143164 3.424995 2.265155 1.085421 2.557404 7 C 2.523952 1.556464 2.498666 2.912489 3.383361 8 H 3.419266 2.140194 3.105792 3.793802 4.284840 9 C 2.819958 2.548124 1.562682 2.455661 3.805292 10 H 3.854597 3.399471 2.134225 3.378812 4.872938 11 H 3.330947 3.675888 1.092335 2.169416 4.286444 12 H 2.194010 1.092520 3.676414 3.340138 2.525915 13 C 2.964240 2.489778 1.582286 2.584005 3.999459 14 H 3.710418 2.918719 2.152923 3.408843 4.772389 15 H 3.737818 3.447941 2.262058 3.183417 4.699644 16 C 2.453398 1.572841 2.542509 2.800384 3.293969 17 H 3.425249 2.259482 3.488502 3.882888 4.169868 18 H 2.479378 2.146430 2.987195 2.833793 3.092599 19 C 3.236699 3.210649 3.508845 3.458031 3.704864 20 H 2.858430 3.222947 3.765435 3.249610 3.027324 21 O 3.233543 2.560113 3.602412 3.756949 3.799677 22 O 3.189675 3.330548 2.532085 2.849183 3.918209 23 H 4.321273 4.249911 4.461510 4.498309 4.715924 6 7 8 9 10 6 H 0.000000 7 C 3.938237 0.000000 8 H 4.852551 1.095040 0.000000 9 C 3.290090 1.545518 2.201038 0.000000 10 H 4.145413 2.227326 2.411018 1.095470 0.000000 11 H 2.479006 3.475126 4.008417 2.226138 2.432947 12 H 4.303481 2.163635 2.521259 3.471271 4.284112 13 C 3.455628 2.672368 2.762729 2.423101 2.643790 14 H 4.319616 2.563483 2.295021 2.336868 2.144452 15 H 3.835517 3.763761 3.785498 3.377163 3.448530 16 C 3.783871 2.490818 2.556699 3.065555 3.587682 17 H 4.874664 2.969404 2.632698 3.780541 4.115818 18 H 3.623919 3.398967 3.613573 3.854346 4.470645 19 C 4.075799 2.269968 3.154638 2.315062 3.059190 20 H 3.712599 2.800880 3.809557 2.953869 3.881369 21 O 4.634821 1.424719 2.030121 2.331775 2.956394 22 O 3.385031 2.345633 3.202948 1.424640 2.080434 23 H 5.029575 3.166823 3.872201 3.143191 3.643067 11 12 13 14 15 11 H 0.000000 12 H 4.767486 0.000000 13 C 2.218754 3.452530 0.000000 14 H 2.668038 3.777096 1.101779 0.000000 15 H 2.478126 4.361867 1.091513 1.759034 0.000000 16 C 3.473694 2.231840 1.541740 2.141065 2.222409 17 H 4.370768 2.523625 2.224319 2.419189 2.731847 18 H 3.808579 2.659002 2.154617 3.020260 2.444944 19 C 4.182269 3.616023 4.483302 4.475735 5.508991 20 H 4.471948 3.523540 4.819623 5.039850 5.804887 21 O 4.476418 2.746377 4.071254 3.902228 5.160210 22 O 2.953627 4.093282 3.756384 3.759112 4.665054 23 H 5.015749 4.556160 5.446820 5.308746 6.466942 16 17 18 19 20 16 C 0.000000 17 H 1.090806 0.000000 18 H 1.093253 1.753876 0.000000 19 C 4.511838 5.168693 5.183588 0.000000 20 H 4.657545 5.408223 5.127754 1.099091 0.000000 21 O 3.825555 4.235635 4.648481 1.415288 2.091770 22 O 4.248994 5.024980 4.912561 1.422866 2.070825 23 H 5.537982 6.122765 6.257140 1.096483 1.796546 21 22 23 21 O 0.000000 22 O 2.285136 0.000000 23 H 2.039846 2.073162 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594121 -0.213618 1.620264 2 6 0 0.639459 -1.193198 0.472881 3 6 0 0.854084 1.284841 -0.231966 4 6 0 0.781290 1.058100 1.255944 5 1 0 0.463404 -0.542645 2.646516 6 1 0 0.829845 1.890790 1.950502 7 6 0 -0.421955 -0.830575 -0.606232 8 1 0 -0.131222 -1.365762 -1.516266 9 6 0 -0.465659 0.698219 -0.828732 10 1 0 -0.465750 0.993502 -1.883655 11 1 0 0.999155 2.338256 -0.481900 12 1 0 0.484133 -2.233074 0.769747 13 6 0 1.933399 0.382451 -0.956120 14 1 0 1.514349 0.173123 -1.953363 15 1 0 2.894525 0.873890 -1.117755 16 6 0 2.034534 -0.966976 -0.217350 17 1 0 2.376975 -1.794125 -0.840581 18 1 0 2.756820 -0.863667 0.596795 19 6 0 -2.352021 -0.041571 0.291028 20 1 0 -2.252262 -0.099968 1.384024 21 8 0 -1.783413 -1.165910 -0.353633 22 8 0 -1.671704 1.110797 -0.192465 23 1 0 -3.412554 0.004536 0.016405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0320049 1.1569313 1.0722576 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8280951146 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.05D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997336 -0.072340 -0.003955 -0.008527 Ang= -8.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.588904506 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0092 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 -0.000425361 -0.002985898 0.000782767 2 6 -0.002949429 -0.002408094 -0.003389411 3 6 0.000089326 -0.002930579 -0.001539087 4 6 0.004071916 0.002194285 0.001246480 5 1 0.000792351 -0.000242423 0.000367933 6 1 -0.001167865 -0.000271420 0.000350305 7 6 -0.001347988 0.000221311 -0.012789419 8 1 -0.004503458 -0.000431831 -0.000935585 9 6 0.009070752 0.003156583 0.005259829 10 1 -0.007539520 -0.002502872 -0.003881579 11 1 -0.002805126 0.000365634 -0.001455429 12 1 0.001840809 -0.000679746 0.002133789 13 6 -0.007349786 -0.001789140 -0.004865708 14 1 0.007165496 0.004813855 0.000586566 15 1 0.000787936 -0.000631113 0.004870831 16 6 -0.000614542 0.004967971 0.015838337 17 1 -0.004505972 0.000703449 -0.005387056 18 1 0.002837692 -0.002764248 -0.001523646 19 6 0.000529780 0.001692349 -0.004919590 20 1 0.001388489 -0.000741883 0.000488957 21 8 0.003481504 -0.002125266 0.009912267 22 8 0.000761686 0.001536048 -0.001133296 23 1 0.000391310 0.000853026 -0.000018254 ------------------------------------------------------------------- Cartesian Forces: Max 0.015838337 RMS 0.004081924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006425421 RMS 0.001904977 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00196 0.00202 0.01017 0.01186 0.01371 Eigenvalues --- 0.01548 0.02032 0.02351 0.02683 0.02767 Eigenvalues --- 0.03613 0.03775 0.04159 0.04339 0.04480 Eigenvalues --- 0.05199 0.05344 0.06085 0.06509 0.07253 Eigenvalues --- 0.07835 0.07939 0.08515 0.08701 0.08950 Eigenvalues --- 0.09950 0.10910 0.11005 0.11446 0.12258 Eigenvalues --- 0.12756 0.13908 0.14407 0.16222 0.17720 Eigenvalues --- 0.17850 0.20713 0.21661 0.22329 0.23550 Eigenvalues --- 0.24468 0.26228 0.26831 0.27548 0.29381 Eigenvalues --- 0.31528 0.31997 0.32096 0.33016 0.33564 Eigenvalues --- 0.34695 0.34890 0.34968 0.35424 0.35844 Eigenvalues --- 0.36000 0.39946 0.43305 0.44827 0.46106 Eigenvalues --- 0.51727 0.60303 1.17691 Eigenvectors required to have negative eigenvalues: R14 D56 D73 D67 D72 1 -0.31008 0.21110 -0.19679 -0.19612 -0.19281 D68 D64 D74 D61 D76 1 -0.18154 -0.18072 -0.17923 -0.17096 0.16629 RFO step: Lambda0=7.583038092D-03 Lambda=-6.75429339D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.07456054 RMS(Int)= 0.00987049 Iteration 2 RMS(Cart)= 0.01351926 RMS(Int)= 0.00177040 Iteration 3 RMS(Cart)= 0.00022431 RMS(Int)= 0.00175975 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00175975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85225 -0.00072 0.00000 -0.00453 -0.00490 2.84735 R2 2.52477 0.00349 0.00000 0.00446 0.00442 2.52919 R3 2.05150 0.00034 0.00000 0.00030 0.00030 2.05180 R4 2.06456 0.00038 0.00000 0.00030 0.00030 2.06487 R5 2.97224 -0.00139 0.00000 -0.01535 -0.01579 2.95645 R6 2.84753 0.00361 0.00000 0.00207 0.00238 2.84991 R7 2.95304 -0.00326 0.00000 0.01677 0.01684 2.96988 R8 2.06421 -0.00010 0.00000 -0.00140 -0.00140 2.06281 R9 2.99009 -0.00529 0.00000 -0.02024 -0.02024 2.96985 R10 2.05115 0.00009 0.00000 0.00080 0.00080 2.05195 R11 2.06933 -0.00207 0.00000 0.00540 0.00566 2.07499 R12 2.92061 0.00222 0.00000 0.00563 0.00610 2.92670 R13 2.69233 -0.00291 0.00000 0.01049 0.01092 2.70325 R14 4.97508 0.00092 0.00000 0.25017 0.25034 5.22542 R15 2.07014 0.00136 0.00000 0.00654 0.00667 2.07681 R16 2.69218 -0.00296 0.00000 0.00281 0.00266 2.69484 R17 4.05243 0.00214 0.00000 0.02403 0.02411 4.07653 R18 2.08206 -0.00047 0.00000 -0.00410 -0.00443 2.07763 R19 2.06266 0.00037 0.00000 0.00536 0.00536 2.06802 R20 2.91347 0.00073 0.00000 -0.01155 -0.01110 2.90236 R21 2.06133 0.00356 0.00000 0.00902 0.00889 2.07022 R22 2.06595 0.00107 0.00000 0.00089 0.00089 2.06684 R23 2.07698 0.00082 0.00000 -0.00103 -0.00103 2.07595 R24 2.67451 -0.00171 0.00000 -0.00758 -0.00783 2.66667 R25 2.68883 -0.00148 0.00000 0.00719 0.00630 2.69513 R26 2.07205 -0.00028 0.00000 -0.00498 -0.00498 2.06707 A1 1.98915 -0.00113 0.00000 -0.01637 -0.01719 1.97196 A2 2.12414 0.00070 0.00000 0.02107 0.02139 2.14553 A3 2.16897 0.00043 0.00000 -0.00380 -0.00353 2.16544 A4 1.98986 0.00064 0.00000 0.00603 0.00447 1.99433 A5 1.84097 -0.00356 0.00000 -0.06045 -0.06216 1.77881 A6 1.96303 0.00098 0.00000 -0.01758 -0.01722 1.94581 A7 1.85438 0.00187 0.00000 -0.00167 -0.00111 1.85327 A8 1.95785 -0.00003 0.00000 0.00859 0.00797 1.96582 A9 1.98127 -0.00178 0.00000 -0.00541 -0.00606 1.97522 A10 1.96796 -0.00138 0.00000 -0.03371 -0.03353 1.93443 A11 1.75912 -0.00013 0.00000 -0.00635 -0.00685 1.75227 A12 1.93337 0.00137 0.00000 0.03360 0.03410 1.96747 A13 2.00342 0.00183 0.00000 0.00558 0.00510 2.00852 A14 2.16759 -0.00157 0.00000 -0.00276 -0.00328 2.16432 A15 2.11094 -0.00027 0.00000 -0.00008 -0.00060 2.11034 A16 1.95122 0.00219 0.00000 0.02445 0.02636 1.97758 A17 1.86087 0.00171 0.00000 -0.00725 -0.00535 1.85552 A18 1.80424 -0.00036 0.00000 -0.01275 -0.01654 1.78769 A19 1.69026 -0.00506 0.00000 -0.05402 -0.05339 1.63686 A20 1.86761 0.00132 0.00000 0.00400 0.00431 1.87191 A21 1.84070 0.00431 0.00000 0.00872 0.00838 1.84907 A22 2.02159 -0.00403 0.00000 0.01345 0.01483 2.03642 A23 1.98807 -0.00284 0.00000 -0.00643 -0.00555 1.98252 A24 1.81946 0.00141 0.00000 0.00120 -0.00168 1.81778 A25 1.93045 -0.00053 0.00000 -0.02050 -0.01998 1.91047 A26 1.49884 -0.00387 0.00000 -0.02519 -0.02546 1.47338 A27 1.83709 0.00087 0.00000 0.01533 0.01538 1.85247 A28 1.99505 -0.00031 0.00000 0.00464 0.00520 2.00025 A29 1.90140 -0.00127 0.00000 -0.01313 -0.01468 1.88672 A30 1.86128 -0.00014 0.00000 -0.01278 -0.01307 1.84821 A31 1.86750 0.00100 0.00000 0.01264 0.01315 1.88065 A32 1.99026 0.00008 0.00000 -0.00403 -0.00331 1.98695 A33 1.82253 0.00028 0.00000 -0.00310 -0.00358 1.81895 A34 1.85250 0.00407 0.00000 -0.01517 -0.01733 1.83516 A35 2.00437 -0.00205 0.00000 0.02081 0.02083 2.02520 A36 1.84709 -0.00079 0.00000 0.00707 0.00764 1.85473 A37 1.99382 -0.00339 0.00000 -0.02831 -0.02692 1.96690 A38 1.89386 0.00142 0.00000 0.01682 0.01717 1.91103 A39 1.86474 0.00101 0.00000 0.00207 0.00166 1.86640 A40 1.29134 0.00335 0.00000 -0.03156 -0.03206 1.25928 A41 1.95443 -0.00144 0.00000 0.00225 0.00442 1.95886 A42 1.91511 -0.00141 0.00000 0.01475 0.01667 1.93178 A43 1.91675 0.00090 0.00000 0.00682 0.00664 1.92339 A44 1.87185 0.00245 0.00000 -0.02389 -0.03348 1.83836 A45 1.88379 0.00005 0.00000 0.00902 0.01145 1.89524 A46 1.92122 -0.00052 0.00000 -0.01003 -0.00721 1.91401 A47 1.85219 0.00020 0.00000 -0.04474 -0.05377 1.79842 A48 1.89862 -0.00170 0.00000 -0.02364 -0.03577 1.86285 D1 -3.13921 -0.00123 0.00000 0.00258 0.00191 -3.13730 D2 0.98172 -0.00029 0.00000 0.06468 0.06307 1.04480 D3 0.04657 -0.00137 0.00000 -0.01876 -0.01910 0.02747 D4 -2.11569 -0.00044 0.00000 0.04334 0.04207 -2.07362 D5 0.10785 -0.00178 0.00000 -0.04040 -0.04083 0.06702 D6 -3.08686 -0.00174 0.00000 0.01840 0.01858 -3.06828 D7 -3.07923 -0.00162 0.00000 -0.01771 -0.01882 -3.09805 D8 0.00924 -0.00158 0.00000 0.04108 0.04059 0.04983 D9 -1.26357 -0.00151 0.00000 -0.10507 -0.10433 -1.36790 D10 2.79915 0.00115 0.00000 -0.07061 -0.06983 2.72932 D11 0.74683 0.00158 0.00000 -0.08961 -0.08930 0.65753 D12 2.84051 -0.00044 0.00000 -0.05948 -0.05993 2.78058 D13 0.62004 0.00222 0.00000 -0.02502 -0.02543 0.59461 D14 -1.43227 0.00264 0.00000 -0.04401 -0.04490 -1.47717 D15 0.97543 -0.00034 0.00000 0.01578 0.01611 0.99155 D16 -2.11493 -0.00033 0.00000 -0.04083 -0.04120 -2.15613 D17 3.13324 -0.00079 0.00000 -0.02202 -0.02139 3.11185 D18 0.04288 -0.00079 0.00000 -0.07862 -0.07871 -0.03583 D19 -0.94175 -0.00042 0.00000 0.02678 0.02764 -0.91411 D20 2.25107 -0.00041 0.00000 -0.02982 -0.02967 2.22140 D21 -1.15424 0.00000 0.00000 -0.00093 0.00033 -1.15391 D22 3.00622 0.00034 0.00000 -0.00011 0.00009 3.00631 D23 0.86545 0.00035 0.00000 0.01101 0.00987 0.87532 D24 2.97747 -0.00040 0.00000 0.01051 0.01152 2.98899 D25 0.85474 -0.00006 0.00000 0.01132 0.01128 0.86602 D26 -1.28603 -0.00005 0.00000 0.02244 0.02107 -1.26496 D27 0.91570 -0.00133 0.00000 -0.01031 -0.00973 0.90598 D28 -1.20702 -0.00098 0.00000 -0.00949 -0.00997 -1.21699 D29 2.93539 -0.00097 0.00000 0.00163 -0.00018 2.93521 D30 2.56538 0.00167 0.00000 -0.04189 -0.04172 2.52365 D31 -1.68141 0.00189 0.00000 -0.04515 -0.04493 -1.72634 D32 0.56772 0.00066 0.00000 -0.05814 -0.05774 0.50997 D33 0.59005 0.00027 0.00000 -0.03430 -0.03435 0.55570 D34 2.62645 0.00049 0.00000 -0.03756 -0.03755 2.58890 D35 -1.40761 -0.00073 0.00000 -0.05056 -0.05037 -1.45798 D36 -1.49679 0.00134 0.00000 -0.00653 -0.00637 -1.50315 D37 0.53961 0.00156 0.00000 -0.00979 -0.00957 0.53005 D38 2.78874 0.00033 0.00000 -0.02279 -0.02238 2.76636 D39 1.76796 -0.00040 0.00000 -0.01847 -0.01823 1.74972 D40 -2.55532 0.00118 0.00000 -0.02566 -0.02808 -2.58340 D41 -1.76117 -0.00367 0.00000 -0.01763 -0.01784 -1.77901 D42 0.26587 0.00090 0.00000 -0.00793 -0.00790 0.25798 D43 2.37159 -0.00040 0.00000 -0.03589 -0.03640 2.33519 D44 2.52688 -0.00643 0.00000 -0.01303 -0.01390 2.51298 D45 -1.72926 -0.00186 0.00000 -0.00333 -0.00395 -1.73322 D46 0.37645 -0.00316 0.00000 -0.03129 -0.03246 0.34399 D47 -2.61117 0.00085 0.00000 -0.13403 -0.13211 -2.74328 D48 -0.55190 0.00388 0.00000 -0.11547 -0.11234 -0.66424 D49 -0.35181 0.00305 0.00000 0.03279 0.03288 -0.31893 D50 0.89059 -0.00082 0.00000 0.01590 0.01624 0.90682 D51 -1.15211 -0.00366 0.00000 0.00890 0.00864 -1.14348 D52 3.08869 -0.00324 0.00000 0.02568 0.02768 3.11637 D53 -2.11032 0.00154 0.00000 0.15731 0.15644 -1.95388 D54 -0.06361 0.00196 0.00000 0.17025 0.16869 0.10508 D55 2.08023 -0.00087 0.00000 0.15210 0.15051 2.23073 D56 -0.59025 0.00305 0.00000 -0.03872 -0.03891 -0.62916 D57 -0.11243 -0.00103 0.00000 0.03321 0.03351 -0.07892 D58 -2.23815 -0.00106 0.00000 0.02631 0.02619 -2.21196 D59 1.90867 -0.00162 0.00000 0.03119 0.03021 1.93888 D60 0.46010 0.00044 0.00000 0.09406 0.09352 0.55362 D61 2.68686 -0.00143 0.00000 0.08913 0.08871 2.77557 D62 -1.51825 -0.00129 0.00000 0.08562 0.08552 -1.43273 D63 -1.51770 -0.00046 0.00000 0.07617 0.07619 -1.44151 D64 0.70906 -0.00233 0.00000 0.07124 0.07138 0.78044 D65 2.78713 -0.00220 0.00000 0.06773 0.06819 2.85533 D66 2.71188 -0.00099 0.00000 0.08594 0.08561 2.79749 D67 -1.34454 -0.00286 0.00000 0.08101 0.08079 -1.26374 D68 0.73353 -0.00272 0.00000 0.07750 0.07761 0.81114 D69 0.82307 0.00191 0.00000 -0.02711 -0.02826 0.79481 D70 -1.32337 0.00085 0.00000 0.00035 0.00110 -1.32227 D71 2.86536 0.00043 0.00000 -0.00494 -0.00517 2.86019 D72 -1.56871 -0.00064 0.00000 0.22452 0.22558 -1.34314 D73 0.53318 -0.00164 0.00000 0.22852 0.22701 0.76018 D74 2.60269 -0.00091 0.00000 0.20865 0.20667 2.80936 D75 1.84723 -0.00114 0.00000 -0.25738 -0.25884 1.58840 D76 -0.27946 -0.00008 0.00000 -0.25411 -0.25317 -0.53262 D77 -2.32460 -0.00125 0.00000 -0.24586 -0.24445 -2.56905 Item Value Threshold Converged? Maximum Force 0.006425 0.000450 NO RMS Force 0.001905 0.000300 NO Maximum Displacement 0.597924 0.001800 NO RMS Displacement 0.084456 0.001200 NO Predicted change in Energy= 1.235996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901759 -0.642771 1.499437 2 6 0 0.944437 -1.213377 0.105562 3 6 0 1.212188 1.339414 0.176039 4 6 0 1.089599 0.682067 1.527799 5 1 0 0.756019 -1.255521 2.383846 6 1 0 1.158777 1.266223 2.440504 7 6 0 -0.077554 -0.555647 -0.852361 8 1 0 0.217648 -0.829148 -1.873995 9 6 0 -0.099027 0.973772 -0.609407 10 1 0 -0.072005 1.566475 -1.534490 11 1 0 1.334418 2.421954 0.244885 12 1 0 0.789110 -2.293900 0.057696 13 6 0 2.291981 0.663778 -0.744512 14 1 0 1.898529 0.720728 -1.769551 15 1 0 3.258354 1.176895 -0.765476 16 6 0 2.385262 -0.820366 -0.360466 17 1 0 2.818059 -1.436486 -1.156224 18 1 0 3.031300 -0.930896 0.515118 19 6 0 -1.902007 -0.079452 0.328035 20 1 0 -1.582660 -0.451130 1.311231 21 8 0 -1.458432 -0.906924 -0.725461 22 8 0 -1.334368 1.202283 0.065375 23 1 0 -2.993080 -0.014686 0.284849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506752 0.000000 3 C 2.403498 2.567761 0.000000 4 C 1.338389 2.374140 1.508107 0.000000 5 H 1.085763 2.286451 3.437468 2.144374 0.000000 6 H 2.143810 3.412669 2.266277 1.085843 2.554333 7 C 2.549039 1.547479 2.512428 2.925636 3.414338 8 H 3.447142 2.143478 3.145538 3.823124 4.312870 9 C 2.839367 2.526582 1.571592 2.462838 3.828892 10 H 3.877331 3.383858 2.150957 3.392509 4.899249 11 H 3.339705 3.658842 1.091592 2.175548 4.293427 12 H 2.194888 1.092680 3.659777 3.332848 2.547607 13 C 2.945352 2.462156 1.571576 2.570886 3.978632 14 H 3.679533 2.857814 2.153870 3.395347 4.739367 15 H 3.740930 3.438941 2.258243 3.194912 4.700697 16 C 2.385699 1.564485 2.515669 2.738903 3.221031 17 H 3.369677 2.269876 3.472660 3.831425 4.100835 18 H 2.363651 2.145350 2.928899 2.719812 2.962166 19 C 3.090406 3.072055 3.425564 3.311955 3.560140 20 H 2.498896 2.901875 3.507974 2.910671 2.695731 21 O 3.254296 2.560916 3.604295 3.754268 3.833158 22 O 3.234350 3.321141 2.552645 2.878355 3.973138 23 H 4.127891 4.119836 4.419242 4.324194 4.472271 6 7 8 9 10 6 H 0.000000 7 C 3.961147 0.000000 8 H 4.887863 1.098036 0.000000 9 C 3.312032 1.548745 2.224857 0.000000 10 H 4.171996 2.229065 2.436836 1.099002 0.000000 11 H 2.487429 3.473287 4.038130 2.209481 2.424056 12 H 4.299873 2.144956 2.490682 3.451304 4.263692 13 C 3.433864 2.667082 2.794176 2.414802 2.650916 14 H 4.309218 2.524931 2.288752 2.323832 2.157208 15 H 3.833342 3.759991 3.807745 3.367138 3.440123 16 C 3.701831 2.525372 2.643747 3.074507 3.621257 17 H 4.795238 3.041839 2.765175 3.823315 4.184892 18 H 3.469983 3.416985 3.692540 3.832918 4.479760 19 C 3.954967 2.224573 3.147049 2.288846 3.086581 20 H 3.426373 2.637688 3.678270 2.814315 3.801439 21 O 4.647115 1.430497 2.033328 2.323461 2.948628 22 O 3.443995 2.347794 3.208835 1.426049 2.070209 23 H 4.850309 3.175874 3.953825 3.186266 3.787182 11 12 13 14 15 11 H 0.000000 12 H 4.750966 0.000000 13 C 2.233163 3.413213 0.000000 14 H 2.696358 3.695623 1.099433 0.000000 15 H 2.504502 4.338341 1.094351 1.750823 0.000000 16 C 3.461699 2.212208 1.535864 2.144155 2.217064 17 H 4.364843 2.515034 2.203945 2.423897 2.678862 18 H 3.767497 2.663538 2.162463 3.038214 2.476743 19 C 4.091257 3.495565 4.392298 4.414094 5.422499 20 H 4.230963 3.254603 4.525698 4.794075 5.513492 21 O 4.452304 2.754719 4.066087 3.874088 5.156740 22 O 2.939769 4.090539 3.754506 3.748396 4.667339 23 H 4.966493 4.421694 5.426949 5.356234 6.450076 16 17 18 19 20 16 C 0.000000 17 H 1.095513 0.000000 18 H 1.093723 1.759113 0.000000 19 C 4.404959 5.130651 5.009738 0.000000 20 H 4.321494 5.140582 4.706655 1.098545 0.000000 21 O 3.861955 4.330630 4.658036 1.411143 2.090765 22 O 4.255361 5.069325 4.879731 1.426200 2.085085 23 H 5.476506 6.153661 6.098002 1.093847 1.798118 21 22 23 21 O 0.000000 22 O 2.256006 0.000000 23 H 2.042538 2.068939 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599108 -0.320378 1.590212 2 6 0 0.610205 -1.206368 0.371524 3 6 0 0.851130 1.290894 -0.175317 4 6 0 0.772782 0.973901 1.297016 5 1 0 0.484391 -0.705476 2.598885 6 1 0 0.860237 1.758936 2.042084 7 6 0 -0.444809 -0.800239 -0.685215 8 1 0 -0.174493 -1.307904 -1.620570 9 6 0 -0.476807 0.742921 -0.812663 10 1 0 -0.481639 1.098338 -1.852596 11 1 0 0.963042 2.359205 -0.369640 12 1 0 0.465758 -2.267868 0.586700 13 6 0 1.912960 0.420208 -0.939694 14 1 0 1.491123 0.229635 -1.936934 15 1 0 2.872589 0.917817 -1.110291 16 6 0 2.033304 -0.929323 -0.216395 17 1 0 2.451150 -1.715335 -0.854939 18 1 0 2.704149 -0.825273 0.641143 19 6 0 -2.241662 -0.064642 0.400575 20 1 0 -1.891507 -0.190030 1.434244 21 8 0 -1.817692 -1.117263 -0.438211 22 8 0 -1.695797 1.120131 -0.175960 23 1 0 -3.334164 -0.016835 0.375012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0422713 1.1697117 1.0928374 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 678.6291586762 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.24D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999642 -0.026260 -0.005032 0.000345 Ang= -3.06 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=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.583710663 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0090 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 -0.008870583 0.005626397 0.001866257 2 6 0.002267639 -0.017644520 0.002833559 3 6 -0.011227139 -0.001999279 -0.003958300 4 6 0.007017529 0.001906920 0.004294845 5 1 0.001093755 -0.001123427 -0.000558334 6 1 -0.001765500 -0.000156694 0.000198857 7 6 -0.001288309 0.004348999 -0.016266517 8 1 -0.003926770 0.001681888 0.001596831 9 6 0.010600609 0.007173697 0.000937267 10 1 -0.006036437 -0.003124161 -0.000992022 11 1 0.000432159 0.000156586 -0.000609878 12 1 0.001058584 -0.001496088 0.004084354 13 6 0.002553666 0.002168201 -0.001704120 14 1 0.005701807 0.003394328 -0.000020381 15 1 -0.000241528 -0.000803381 0.005492140 16 6 0.001614849 0.004285614 -0.001434093 17 1 -0.005624402 0.000216602 -0.003286162 18 1 0.002405248 -0.002114876 -0.002813918 19 6 -0.007714874 0.005473690 -0.007846201 20 1 -0.000133691 -0.000287086 -0.001143746 21 8 0.009472465 -0.008805541 0.014951847 22 8 0.002609665 -0.000336520 0.005278965 23 1 0.000001257 0.001458653 -0.000901252 ------------------------------------------------------------------- Cartesian Forces: Max 0.017644520 RMS 0.005320905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006939727 RMS 0.002524394 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00031 0.00454 0.01012 0.01361 0.01502 Eigenvalues --- 0.01542 0.02084 0.02389 0.02713 0.02788 Eigenvalues --- 0.03724 0.03787 0.04160 0.04435 0.04540 Eigenvalues --- 0.05253 0.05347 0.06082 0.06514 0.07296 Eigenvalues --- 0.07922 0.08042 0.08356 0.08548 0.08902 Eigenvalues --- 0.09919 0.10739 0.11001 0.11491 0.12100 Eigenvalues --- 0.12580 0.13816 0.14318 0.16160 0.17620 Eigenvalues --- 0.17743 0.20639 0.21328 0.22246 0.23477 Eigenvalues --- 0.24333 0.26106 0.26680 0.27069 0.29387 Eigenvalues --- 0.31469 0.31823 0.32081 0.33000 0.33458 Eigenvalues --- 0.34661 0.34808 0.34962 0.35326 0.35844 Eigenvalues --- 0.35984 0.39876 0.43111 0.44703 0.45976 Eigenvalues --- 0.51655 0.60262 1.16980 Eigenvectors required to have negative eigenvalues: R14 D56 D67 D68 D64 1 -0.41063 0.25011 -0.23206 -0.21147 -0.20738 D65 D57 D61 D30 D62 1 -0.18679 -0.18273 -0.17892 0.16858 -0.15833 RFO step: Lambda0=8.702230230D-03 Lambda=-9.59395314D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.03460762 RMS(Int)= 0.00458141 Iteration 2 RMS(Cart)= 0.00498586 RMS(Int)= 0.00049543 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00049539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84735 0.00419 0.00000 0.01620 0.01643 2.86378 R2 2.52919 0.00530 0.00000 -0.00904 -0.00899 2.52020 R3 2.05180 0.00003 0.00000 -0.00007 -0.00007 2.05173 R4 2.06487 0.00115 0.00000 0.00069 0.00069 2.06556 R5 2.95645 0.00499 0.00000 0.01462 0.01476 2.97121 R6 2.84991 0.00588 0.00000 0.00455 0.00437 2.85428 R7 2.96988 -0.00515 0.00000 -0.01654 -0.01672 2.95315 R8 2.06281 0.00017 0.00000 0.00029 0.00029 2.06310 R9 2.96985 0.00179 0.00000 0.03027 0.02995 2.99980 R10 2.05195 -0.00003 0.00000 -0.00070 -0.00070 2.05124 R11 2.07499 -0.00386 0.00000 -0.01090 -0.01111 2.06387 R12 2.92670 0.00125 0.00000 0.00928 0.00848 2.93518 R13 2.70325 -0.00252 0.00000 0.01029 0.01004 2.71328 R14 5.22542 0.00117 0.00000 0.25800 0.25719 5.48261 R15 2.07681 -0.00150 0.00000 -0.00458 -0.00454 2.07228 R16 2.69484 0.00093 0.00000 0.00453 0.00480 2.69964 R17 4.07653 0.00196 0.00000 0.01535 0.01624 4.09277 R18 2.07763 -0.00042 0.00000 0.00236 0.00257 2.08020 R19 2.06802 -0.00070 0.00000 -0.00346 -0.00346 2.06456 R20 2.90236 0.00414 0.00000 -0.00294 -0.00217 2.90019 R21 2.07022 -0.00025 0.00000 -0.00530 -0.00468 2.06554 R22 2.06684 -0.00062 0.00000 -0.00084 -0.00084 2.06600 R23 2.07595 -0.00096 0.00000 0.00046 0.00046 2.07641 R24 2.66667 0.00021 0.00000 0.00090 0.00075 2.66742 R25 2.69513 -0.00143 0.00000 -0.00453 -0.00428 2.69085 R26 2.06707 0.00012 0.00000 0.00005 0.00005 2.06712 A1 1.97196 0.00180 0.00000 0.01320 0.01326 1.98523 A2 2.14553 -0.00207 0.00000 -0.01357 -0.01361 2.13192 A3 2.16544 0.00020 0.00000 0.00047 0.00043 2.16587 A4 1.99433 0.00115 0.00000 0.00501 0.00476 1.99909 A5 1.77881 0.00014 0.00000 0.00850 0.00886 1.78767 A6 1.94581 0.00282 0.00000 0.01146 0.01117 1.95697 A7 1.85327 0.00206 0.00000 -0.01440 -0.01362 1.83965 A8 1.96582 -0.00002 0.00000 -0.00329 -0.00323 1.96259 A9 1.97522 -0.00120 0.00000 0.01681 0.01665 1.99187 A10 1.93443 -0.00124 0.00000 0.02658 0.02631 1.96074 A11 1.75227 0.00047 0.00000 -0.00493 -0.00545 1.74681 A12 1.96747 0.00008 0.00000 -0.01934 -0.01903 1.94844 A13 2.00852 0.00281 0.00000 -0.00189 -0.00232 2.00620 A14 2.16432 -0.00189 0.00000 -0.00659 -0.00653 2.15779 A15 2.11034 -0.00093 0.00000 0.00833 0.00838 2.11872 A16 1.97758 0.00317 0.00000 -0.00375 -0.00389 1.97369 A17 1.85552 0.00065 0.00000 -0.01554 -0.01535 1.84017 A18 1.78769 0.00051 0.00000 0.01333 0.01286 1.80056 A19 1.63686 -0.00030 0.00000 -0.03998 -0.04037 1.59649 A20 1.87191 -0.00063 0.00000 -0.00803 -0.00747 1.86444 A21 1.84907 0.00385 0.00000 -0.00866 -0.00941 1.83967 A22 2.03642 -0.00142 0.00000 0.00880 0.00901 2.04543 A23 1.98252 -0.00100 0.00000 0.03197 0.03179 2.01431 A24 1.81778 0.00084 0.00000 -0.00203 -0.00252 1.81526 A25 1.91047 -0.00185 0.00000 -0.01894 -0.01822 1.89225 A26 1.47338 -0.00178 0.00000 -0.02584 -0.02696 1.44642 A27 1.85247 -0.00134 0.00000 0.00177 0.00045 1.85292 A28 2.00025 0.00040 0.00000 0.00875 0.00853 2.00878 A29 1.88672 0.00054 0.00000 0.00633 0.00657 1.89329 A30 1.84821 0.00048 0.00000 -0.00115 -0.00054 1.84767 A31 1.88065 0.00122 0.00000 -0.03989 -0.03898 1.84167 A32 1.98695 -0.00125 0.00000 0.01894 0.01809 2.00504 A33 1.81895 0.00094 0.00000 -0.00788 -0.00985 1.80910 A34 1.83516 0.00637 0.00000 -0.00878 -0.00971 1.82546 A35 2.02520 -0.00328 0.00000 0.02908 0.02865 2.05386 A36 1.85473 -0.00275 0.00000 -0.02158 -0.02172 1.83301 A37 1.96690 -0.00009 0.00000 0.03329 0.03343 2.00033 A38 1.91103 -0.00243 0.00000 -0.02337 -0.02382 1.88722 A39 1.86640 0.00182 0.00000 -0.01426 -0.01403 1.85237 A40 1.25928 0.00102 0.00000 -0.06874 -0.06786 1.19142 A41 1.95886 -0.00304 0.00000 -0.02219 -0.02186 1.93699 A42 1.93178 -0.00265 0.00000 -0.01095 -0.01066 1.92112 A43 1.92339 0.00081 0.00000 0.00657 0.00658 1.92997 A44 1.83836 0.00188 0.00000 0.01507 0.01380 1.85217 A45 1.89524 0.00209 0.00000 0.01132 0.01155 1.90679 A46 1.91401 0.00108 0.00000 0.00101 0.00121 1.91522 A47 1.79842 0.00317 0.00000 0.02819 0.02630 1.82472 A48 1.86285 0.00008 0.00000 0.02216 0.02118 1.88403 D1 -3.13730 -0.00263 0.00000 0.02114 0.02128 -3.11602 D2 1.04480 -0.00671 0.00000 -0.00077 -0.00065 1.04415 D3 0.02747 0.00072 0.00000 0.01697 0.01701 0.04448 D4 -2.07362 -0.00337 0.00000 -0.00494 -0.00491 -2.07853 D5 0.06702 0.00078 0.00000 -0.01221 -0.01222 0.05480 D6 -3.06828 0.00144 0.00000 0.01478 0.01460 -3.05368 D7 -3.09805 -0.00264 0.00000 -0.00819 -0.00807 -3.10613 D8 0.04983 -0.00198 0.00000 0.01879 0.01875 0.06858 D9 -1.36790 0.00691 0.00000 0.00296 0.00326 -1.36465 D10 2.72932 0.00422 0.00000 -0.05314 -0.05345 2.67586 D11 0.65753 0.00585 0.00000 -0.03709 -0.03683 0.62070 D12 2.78058 0.00407 0.00000 -0.01379 -0.01362 2.76696 D13 0.59461 0.00138 0.00000 -0.06989 -0.07033 0.52429 D14 -1.47717 0.00301 0.00000 -0.05384 -0.05370 -1.53088 D15 0.99155 0.00191 0.00000 0.03482 0.03462 1.02617 D16 -2.15613 0.00127 0.00000 0.00869 0.00840 -2.14773 D17 3.11185 0.00174 0.00000 0.05613 0.05610 -3.11524 D18 -0.03583 0.00110 0.00000 0.02999 0.02988 -0.00594 D19 -0.91411 0.00076 0.00000 0.04095 0.04120 -0.87291 D20 2.22140 0.00012 0.00000 0.01482 0.01498 2.23638 D21 -1.15391 0.00095 0.00000 -0.00453 -0.00451 -1.15842 D22 3.00631 0.00038 0.00000 -0.03309 -0.03271 2.97360 D23 0.87532 0.00072 0.00000 -0.00760 -0.00773 0.86759 D24 2.98899 0.00039 0.00000 -0.00696 -0.00720 2.98180 D25 0.86602 -0.00018 0.00000 -0.03552 -0.03539 0.83063 D26 -1.26496 0.00016 0.00000 -0.01004 -0.01042 -1.27538 D27 0.90598 0.00057 0.00000 0.00668 0.00663 0.91261 D28 -1.21699 0.00000 0.00000 -0.02188 -0.02157 -1.23856 D29 2.93521 0.00034 0.00000 0.00360 0.00341 2.93861 D30 2.52365 0.00184 0.00000 -0.08387 -0.08387 2.43978 D31 -1.72634 0.00177 0.00000 -0.07929 -0.07950 -1.80583 D32 0.50997 0.00085 0.00000 -0.04172 -0.04226 0.46771 D33 0.55570 -0.00033 0.00000 -0.07098 -0.07141 0.48429 D34 2.58890 -0.00040 0.00000 -0.06640 -0.06704 2.52186 D35 -1.45798 -0.00132 0.00000 -0.02882 -0.02980 -1.48778 D36 -1.50315 0.00081 0.00000 -0.09085 -0.09078 -1.59393 D37 0.53005 0.00074 0.00000 -0.08627 -0.08640 0.44364 D38 2.76636 -0.00018 0.00000 -0.04869 -0.04917 2.71719 D39 1.74972 0.00032 0.00000 0.01701 0.01618 1.76590 D40 -2.58340 0.00285 0.00000 0.02206 0.02076 -2.56264 D41 -1.77901 -0.00309 0.00000 -0.04424 -0.04423 -1.82324 D42 0.25798 0.00067 0.00000 -0.04194 -0.04264 0.21534 D43 2.33519 -0.00156 0.00000 -0.04925 -0.04952 2.28567 D44 2.51298 -0.00551 0.00000 -0.03200 -0.03184 2.48114 D45 -1.73322 -0.00176 0.00000 -0.02970 -0.03026 -1.76347 D46 0.34399 -0.00399 0.00000 -0.03702 -0.03714 0.30686 D47 -2.74328 0.00266 0.00000 0.07623 0.07715 -2.66613 D48 -0.66424 0.00672 0.00000 0.07167 0.07218 -0.59206 D49 -0.31893 0.00343 0.00000 -0.01037 -0.01032 -0.32925 D50 0.90682 -0.00048 0.00000 0.05109 0.05033 0.95716 D51 -1.14348 -0.00163 0.00000 0.04890 0.04813 -1.09535 D52 3.11637 -0.00085 0.00000 0.04454 0.04437 -3.12244 D53 -1.95388 0.00073 0.00000 -0.00824 -0.00855 -1.96243 D54 0.10508 -0.00025 0.00000 -0.01483 -0.01470 0.09038 D55 2.23073 -0.00190 0.00000 0.01195 0.01186 2.24259 D56 -0.62916 0.00304 0.00000 -0.09774 -0.09760 -0.72676 D57 -0.07892 -0.00063 0.00000 0.08249 0.08200 0.00308 D58 -2.21196 -0.00065 0.00000 0.07199 0.07212 -2.13984 D59 1.93888 -0.00009 0.00000 0.07173 0.07171 2.01058 D60 0.55362 -0.00341 0.00000 0.02405 0.02385 0.57748 D61 2.77557 -0.00296 0.00000 0.07644 0.07656 2.85213 D62 -1.43273 -0.00236 0.00000 0.06394 0.06354 -1.36919 D63 -1.44151 -0.00273 0.00000 0.03890 0.03947 -1.40204 D64 0.78044 -0.00228 0.00000 0.09130 0.09218 0.87262 D65 2.85533 -0.00168 0.00000 0.07880 0.07916 2.93449 D66 2.79749 -0.00339 0.00000 0.05557 0.05558 2.85307 D67 -1.26374 -0.00294 0.00000 0.10797 0.10828 -1.15546 D68 0.81114 -0.00235 0.00000 0.09547 0.09526 0.90641 D69 0.79481 0.00694 0.00000 0.02882 0.02938 0.82418 D70 -1.32227 0.00091 0.00000 -0.00957 -0.01047 -1.33274 D71 2.86019 0.00277 0.00000 0.00891 0.00876 2.86896 D72 -1.34314 -0.00277 0.00000 -0.07110 -0.07096 -1.41409 D73 0.76018 -0.00650 0.00000 -0.08724 -0.08742 0.67277 D74 2.80936 -0.00325 0.00000 -0.07275 -0.07284 2.73652 D75 1.58840 0.00091 0.00000 0.03882 0.03862 1.62702 D76 -0.53262 0.00489 0.00000 0.06237 0.06244 -0.47019 D77 -2.56905 0.00091 0.00000 0.04056 0.04070 -2.52835 Item Value Threshold Converged? Maximum Force 0.006940 0.000450 NO RMS Force 0.002524 0.000300 NO Maximum Displacement 0.175674 0.001800 NO RMS Displacement 0.035852 0.001200 NO Predicted change in Energy= 3.998725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907506 -0.652055 1.490698 2 6 0 0.977062 -1.233613 0.093009 3 6 0 1.213771 1.336054 0.181973 4 6 0 1.069138 0.671149 1.530433 5 1 0 0.757898 -1.273557 2.368284 6 1 0 1.127195 1.242327 2.451646 7 6 0 -0.070426 -0.551453 -0.841741 8 1 0 0.180036 -0.817522 -1.870953 9 6 0 -0.093598 0.982305 -0.597649 10 1 0 -0.070833 1.603017 -1.501381 11 1 0 1.369950 2.413523 0.263059 12 1 0 0.821118 -2.314308 0.042700 13 6 0 2.293440 0.657618 -0.763519 14 1 0 1.859178 0.659157 -1.775031 15 1 0 3.241269 1.194870 -0.844621 16 6 0 2.420808 -0.821252 -0.373548 17 1 0 2.911021 -1.448839 -1.122252 18 1 0 3.038173 -0.883764 0.526571 19 6 0 -1.932317 -0.060461 0.326381 20 1 0 -1.652712 -0.415808 1.327826 21 8 0 -1.445030 -0.930246 -0.672852 22 8 0 -1.334774 1.206966 0.073075 23 1 0 -3.019565 0.019176 0.236325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515447 0.000000 3 C 2.399820 2.582080 0.000000 4 C 1.333632 2.388050 1.510418 0.000000 5 H 1.085728 2.286155 3.434800 2.140268 0.000000 6 H 2.135501 3.422862 2.273257 1.085471 2.544209 7 C 2.531154 1.560875 2.501966 2.901822 3.392907 8 H 3.443441 2.159984 3.149762 3.817862 4.302677 9 C 2.834525 2.556093 1.562741 2.444893 3.822396 10 H 3.872342 3.418572 2.134281 3.370431 4.892421 11 H 3.334474 3.672176 1.091744 2.175452 4.289654 12 H 2.206184 1.093047 3.674061 3.344820 2.548627 13 C 2.952549 2.458301 1.587425 2.600253 3.986918 14 H 3.645537 2.801835 2.169010 3.398588 4.702686 15 H 3.783028 3.450119 2.276967 3.260877 4.752160 16 C 2.407099 1.572298 2.533676 2.771176 3.238440 17 H 3.387690 2.294206 3.512448 3.863110 4.104936 18 H 2.350100 2.135076 2.893922 2.702331 2.956940 19 C 3.125734 3.145669 3.445139 3.315680 3.588625 20 H 2.576249 3.018160 3.549469 2.937856 2.762124 21 O 3.208234 2.558340 3.596674 3.706747 3.770844 22 O 3.239356 3.361756 2.554134 2.861780 3.974953 23 H 4.176827 4.190828 4.433763 4.337888 4.526106 6 7 8 9 10 6 H 0.000000 7 C 3.936793 0.000000 8 H 4.881081 1.092155 0.000000 9 C 3.294866 1.553232 2.221611 0.000000 10 H 4.146298 2.253191 2.461408 1.096601 0.000000 11 H 2.494101 3.476542 4.050870 2.220624 2.417855 12 H 4.306548 2.164427 2.512653 3.480576 4.304092 13 C 3.469768 2.656282 2.805160 2.414722 2.651039 14 H 4.329051 2.461702 2.238145 2.303038 2.165802 15 H 3.916240 3.743926 3.804501 3.350749 3.401168 16 C 3.730082 2.549165 2.695050 3.102462 3.654773 17 H 4.816342 3.126182 2.901274 3.900436 4.283575 18 H 3.446449 3.412638 3.731147 3.814980 4.467951 19 C 3.946470 2.252159 3.140614 2.306964 3.094026 20 H 3.426408 2.688689 3.708440 2.844822 3.818692 21 O 4.593354 1.435808 2.022126 2.343048 2.998716 22 O 3.423469 2.351064 3.189427 1.428587 2.057502 23 H 4.857917 3.191436 3.921496 3.191302 3.771364 11 12 13 14 15 11 H 0.000000 12 H 4.764679 0.000000 13 C 2.233808 3.413219 0.000000 14 H 2.733305 3.636373 1.100793 0.000000 15 H 2.492771 4.354171 1.092519 1.750094 0.000000 16 C 3.460252 2.227440 1.534717 2.114519 2.227065 17 H 4.383130 2.544375 2.224242 2.444614 2.678683 18 H 3.704660 2.682522 2.143552 3.011313 2.498427 19 C 4.126690 3.569553 4.422731 4.394225 5.450973 20 H 4.274965 3.372787 4.593265 4.807977 5.591500 21 O 4.469992 2.750104 4.062720 3.828679 5.148498 22 O 2.967727 4.128943 3.763723 3.730538 4.667171 23 H 5.000144 4.498165 5.443833 5.315755 6.461327 16 17 18 19 20 16 C 0.000000 17 H 1.093038 0.000000 18 H 1.093281 1.747597 0.000000 19 C 4.474193 5.242524 5.042190 0.000000 20 H 4.433128 5.281827 4.781778 1.098791 0.000000 21 O 3.878939 4.409771 4.641109 1.411538 2.076172 22 O 4.291565 5.148677 4.868211 1.423936 2.075784 23 H 5.538584 6.258805 6.131536 1.093873 1.802462 21 22 23 21 O 0.000000 22 O 2.266327 0.000000 23 H 2.051137 2.067853 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585421 -0.371173 1.576326 2 6 0 0.653367 -1.228179 0.328326 3 6 0 0.831301 1.308446 -0.120011 4 6 0 0.716709 0.934572 1.338909 5 1 0 0.459765 -0.800268 2.565716 6 1 0 0.771432 1.685307 2.120990 7 6 0 -0.419706 -0.776113 -0.711136 8 1 0 -0.174259 -1.244488 -1.666743 9 6 0 -0.475843 0.774132 -0.789372 10 1 0 -0.477252 1.194440 -1.802226 11 1 0 0.963289 2.382299 -0.266045 12 1 0 0.522021 -2.298805 0.505131 13 6 0 1.916160 0.471070 -0.921134 14 1 0 1.471084 0.254084 -1.904276 15 1 0 2.850330 0.999150 -1.126210 16 6 0 2.082029 -0.891970 -0.235594 17 1 0 2.578569 -1.650904 -0.845675 18 1 0 2.710361 -0.753953 0.648382 19 6 0 -2.279775 -0.091959 0.358580 20 1 0 -1.981201 -0.226279 1.407463 21 8 0 -1.783242 -1.139755 -0.446415 22 8 0 -1.714587 1.107436 -0.160658 23 1 0 -3.369487 -0.054991 0.270716 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0396428 1.1624607 1.0824577 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9601200773 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.72D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.015731 0.004993 -0.007883 Ang= -2.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.581993952 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0092 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 -0.008211249 -0.004798355 -0.000721121 2 6 -0.000469976 -0.006368428 0.001679403 3 6 -0.005447722 -0.003782518 -0.003037486 4 6 0.012316321 0.004120728 0.001932039 5 1 0.000896884 -0.000776076 -0.000008830 6 1 -0.002414469 0.000801034 -0.000196605 7 6 -0.004612077 -0.000824891 -0.011413645 8 1 -0.001476562 0.000596866 -0.001472358 9 6 0.005196812 0.004853879 0.002299738 10 1 -0.005697873 -0.005520343 -0.004418080 11 1 -0.001703668 0.000290490 -0.001205521 12 1 0.000643772 -0.000268592 0.003558196 13 6 -0.003372705 -0.001374518 -0.004212233 14 1 0.005855420 0.007229543 0.000232730 15 1 0.000995184 -0.000559157 0.006770362 16 6 0.000079462 0.007439373 0.010552223 17 1 -0.007379301 0.000408981 -0.006454369 18 1 0.003938433 -0.003476710 -0.001944786 19 6 0.001527681 0.003173111 -0.003875556 20 1 -0.001657818 0.000217822 0.000325458 21 8 0.008968852 -0.003505671 0.009391122 22 8 0.001963488 0.001420471 0.003697510 23 1 0.000061110 0.000702963 -0.001478190 ------------------------------------------------------------------- Cartesian Forces: Max 0.012316321 RMS 0.004461625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007085593 RMS 0.002070625 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- 0.00133 0.00476 0.01044 0.01348 0.01386 Eigenvalues --- 0.01539 0.02059 0.02477 0.02716 0.02775 Eigenvalues --- 0.03680 0.03820 0.04151 0.04441 0.04679 Eigenvalues --- 0.05231 0.05336 0.06075 0.06493 0.07319 Eigenvalues --- 0.07926 0.08291 0.08432 0.08573 0.09040 Eigenvalues --- 0.09935 0.10632 0.11014 0.11518 0.11941 Eigenvalues --- 0.12565 0.13842 0.14285 0.16145 0.17640 Eigenvalues --- 0.17713 0.20683 0.21504 0.22193 0.23485 Eigenvalues --- 0.24376 0.26011 0.26615 0.27246 0.29491 Eigenvalues --- 0.31481 0.31882 0.32072 0.33001 0.33355 Eigenvalues --- 0.34644 0.34775 0.34958 0.35251 0.35843 Eigenvalues --- 0.35985 0.39941 0.43119 0.44791 0.46124 Eigenvalues --- 0.51583 0.60245 1.16510 Eigenvectors required to have negative eigenvalues: R14 D67 D68 D64 D65 1 -0.41019 -0.21519 -0.21371 -0.20522 -0.20375 D66 D63 D61 D62 D31 1 -0.18773 -0.17777 -0.16837 -0.16689 0.15942 RFO step: Lambda0=8.876496512D-03 Lambda=-8.63228103D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.04591633 RMS(Int)= 0.00451247 Iteration 2 RMS(Cart)= 0.00489919 RMS(Int)= 0.00062520 Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00062516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86378 -0.00193 0.00000 -0.00225 -0.00248 2.86130 R2 2.52020 0.00709 0.00000 0.01290 0.01302 2.53321 R3 2.05173 0.00031 0.00000 -0.00022 -0.00022 2.05151 R4 2.06556 0.00001 0.00000 -0.00136 -0.00136 2.06420 R5 2.97121 0.00274 0.00000 -0.00578 -0.00617 2.96504 R6 2.85428 0.00342 0.00000 0.00854 0.00885 2.86313 R7 2.95315 -0.00237 0.00000 0.01853 0.01868 2.97183 R8 2.06310 -0.00005 0.00000 -0.00069 -0.00069 2.06240 R9 2.99980 -0.00398 0.00000 -0.02377 -0.02427 2.97553 R10 2.05124 0.00013 0.00000 0.00062 0.00062 2.05187 R11 2.06387 -0.00077 0.00000 -0.00059 -0.00034 2.06353 R12 2.93518 0.00222 0.00000 -0.00052 -0.00060 2.93459 R13 2.71328 -0.00636 0.00000 -0.00796 -0.00796 2.70532 R14 5.48261 -0.00120 0.00000 0.25318 0.25336 5.73597 R15 2.07228 0.00041 0.00000 0.00183 0.00172 2.07400 R16 2.69964 -0.00180 0.00000 -0.00808 -0.00806 2.69158 R17 4.09277 0.00054 0.00000 -0.00064 -0.00023 4.09254 R18 2.08020 -0.00026 0.00000 -0.00064 -0.00101 2.07919 R19 2.06456 0.00009 0.00000 0.00354 0.00354 2.06810 R20 2.90019 0.00144 0.00000 -0.00440 -0.00423 2.89597 R21 2.06554 0.00233 0.00000 -0.00097 -0.00114 2.06440 R22 2.06600 0.00082 0.00000 0.00171 0.00171 2.06771 R23 2.07641 -0.00020 0.00000 0.00201 0.00201 2.07842 R24 2.66742 0.00042 0.00000 0.00404 0.00401 2.67143 R25 2.69085 -0.00200 0.00000 -0.00545 -0.00557 2.68527 R26 2.06712 0.00011 0.00000 0.00315 0.00315 2.07027 A1 1.98523 -0.00169 0.00000 -0.01983 -0.01992 1.96531 A2 2.13192 0.00025 0.00000 0.01380 0.01373 2.14565 A3 2.16587 0.00141 0.00000 0.00643 0.00636 2.17223 A4 1.99909 -0.00048 0.00000 0.00474 0.00492 2.00401 A5 1.78767 -0.00102 0.00000 -0.02755 -0.02750 1.76017 A6 1.95697 0.00243 0.00000 0.02235 0.02280 1.97977 A7 1.83965 0.00193 0.00000 -0.00909 -0.00889 1.83077 A8 1.96259 -0.00027 0.00000 -0.00183 -0.00205 1.96054 A9 1.99187 -0.00138 0.00000 0.00013 0.00012 1.99198 A10 1.96074 -0.00091 0.00000 0.02248 0.02277 1.98351 A11 1.74681 0.00025 0.00000 -0.00222 -0.00267 1.74415 A12 1.94844 0.00049 0.00000 -0.00804 -0.00791 1.94053 A13 2.00620 0.00219 0.00000 0.01041 0.00991 2.01611 A14 2.15779 -0.00056 0.00000 0.00931 0.00797 2.16575 A15 2.11872 -0.00158 0.00000 -0.01726 -0.01852 2.10020 A16 1.97369 0.00143 0.00000 0.00328 0.00344 1.97712 A17 1.84017 0.00183 0.00000 -0.01697 -0.01638 1.82379 A18 1.80056 -0.00057 0.00000 0.00703 0.00583 1.80639 A19 1.59649 -0.00364 0.00000 -0.07167 -0.07094 1.52555 A20 1.86444 0.00024 0.00000 -0.00166 -0.00136 1.86308 A21 1.83967 0.00445 0.00000 0.04451 0.04490 1.88456 A22 2.04543 -0.00356 0.00000 -0.02527 -0.02536 2.02007 A23 2.01431 -0.00302 0.00000 -0.03774 -0.03796 1.97635 A24 1.81526 0.00194 0.00000 0.01071 0.01012 1.82538 A25 1.89225 -0.00056 0.00000 0.00413 0.00459 1.89684 A26 1.44642 -0.00265 0.00000 -0.04118 -0.04155 1.40488 A27 1.85292 -0.00032 0.00000 -0.01318 -0.01348 1.83944 A28 2.00878 -0.00016 0.00000 0.01741 0.01784 2.02661 A29 1.89329 -0.00066 0.00000 -0.01681 -0.01780 1.87549 A30 1.84767 0.00038 0.00000 -0.01566 -0.01582 1.83185 A31 1.84167 0.00106 0.00000 0.00489 0.00522 1.84690 A32 2.00504 -0.00015 0.00000 0.01985 0.02029 2.02533 A33 1.80910 0.00161 0.00000 0.03445 0.03437 1.84347 A34 1.82546 0.00431 0.00000 -0.00778 -0.00906 1.81640 A35 2.05386 -0.00211 0.00000 0.00928 0.00925 2.06311 A36 1.83301 -0.00130 0.00000 -0.00434 -0.00392 1.82909 A37 2.00033 -0.00270 0.00000 -0.01466 -0.01374 1.98659 A38 1.88722 0.00113 0.00000 0.01693 0.01703 1.90425 A39 1.85237 0.00090 0.00000 0.00288 0.00275 1.85512 A40 1.19142 0.00333 0.00000 -0.02877 -0.02940 1.16202 A41 1.93699 -0.00021 0.00000 0.01185 0.01232 1.94931 A42 1.92112 -0.00088 0.00000 0.00058 0.00070 1.92181 A43 1.92997 0.00002 0.00000 -0.00754 -0.00760 1.92238 A44 1.85217 0.00215 0.00000 0.02805 0.02530 1.87747 A45 1.90679 -0.00048 0.00000 -0.02366 -0.02299 1.88380 A46 1.91522 -0.00053 0.00000 -0.00833 -0.00733 1.90789 A47 1.82472 0.00152 0.00000 0.02827 0.02531 1.85003 A48 1.88403 -0.00238 0.00000 0.01369 0.01015 1.89418 D1 -3.11602 -0.00151 0.00000 0.00982 0.00963 -3.10639 D2 1.04415 -0.00354 0.00000 -0.00161 -0.00238 1.04177 D3 0.04448 0.00003 0.00000 -0.01289 -0.01307 0.03141 D4 -2.07853 -0.00200 0.00000 -0.02432 -0.02508 -2.10361 D5 0.05480 0.00060 0.00000 0.01339 0.01327 0.06807 D6 -3.05368 -0.00102 0.00000 -0.07010 -0.07068 -3.12437 D7 -3.10613 -0.00099 0.00000 0.03669 0.03646 -3.06967 D8 0.06858 -0.00261 0.00000 -0.04680 -0.04750 0.02108 D9 -1.36465 0.00068 0.00000 -0.06905 -0.06884 -1.43348 D10 2.67586 0.00214 0.00000 -0.04932 -0.04920 2.62666 D11 0.62070 0.00317 0.00000 -0.05517 -0.05519 0.56551 D12 2.76696 0.00061 0.00000 -0.06923 -0.06912 2.69784 D13 0.52429 0.00207 0.00000 -0.04950 -0.04949 0.47480 D14 -1.53088 0.00311 0.00000 -0.05534 -0.05547 -1.58635 D15 1.02617 -0.00111 0.00000 -0.00542 -0.00524 1.02093 D16 -2.14773 0.00049 0.00000 0.07655 0.07585 -2.07188 D17 -3.11524 -0.00111 0.00000 0.01515 0.01568 -3.09955 D18 -0.00594 0.00049 0.00000 0.09713 0.09677 0.09083 D19 -0.87291 -0.00189 0.00000 0.00230 0.00286 -0.87005 D20 2.23638 -0.00029 0.00000 0.08428 0.08395 2.32033 D21 -1.15842 -0.00017 0.00000 -0.01032 -0.01016 -1.16857 D22 2.97360 0.00081 0.00000 0.01059 0.01069 2.98429 D23 0.86759 0.00037 0.00000 -0.01279 -0.01304 0.85454 D24 2.98180 -0.00058 0.00000 -0.01532 -0.01516 2.96663 D25 0.83063 0.00040 0.00000 0.00559 0.00568 0.83631 D26 -1.27538 -0.00004 0.00000 -0.01779 -0.01805 -1.29343 D27 0.91261 -0.00090 0.00000 -0.01430 -0.01420 0.89841 D28 -1.23856 0.00008 0.00000 0.00661 0.00664 -1.23192 D29 2.93861 -0.00036 0.00000 -0.01677 -0.01709 2.92153 D30 2.43978 0.00227 0.00000 -0.06539 -0.06490 2.37488 D31 -1.80583 0.00244 0.00000 -0.08385 -0.08374 -1.88958 D32 0.46771 0.00152 0.00000 -0.05693 -0.05665 0.41106 D33 0.48429 0.00042 0.00000 -0.05368 -0.05320 0.43109 D34 2.52186 0.00059 0.00000 -0.07214 -0.07204 2.44982 D35 -1.48778 -0.00034 0.00000 -0.04522 -0.04495 -1.53273 D36 -1.59393 0.00113 0.00000 -0.07504 -0.07467 -1.66860 D37 0.44364 0.00130 0.00000 -0.09350 -0.09351 0.35013 D38 2.71719 0.00037 0.00000 -0.06657 -0.06642 2.65077 D39 1.76590 0.00076 0.00000 0.01270 0.01220 1.77810 D40 -2.56264 0.00180 0.00000 0.01287 0.01135 -2.55128 D41 -1.82324 -0.00334 0.00000 -0.03243 -0.03278 -1.85602 D42 0.21534 0.00065 0.00000 0.00019 0.00005 0.21539 D43 2.28567 -0.00037 0.00000 -0.00796 -0.00802 2.27764 D44 2.48114 -0.00578 0.00000 -0.01795 -0.01837 2.46277 D45 -1.76347 -0.00180 0.00000 0.01468 0.01446 -1.74901 D46 0.30686 -0.00281 0.00000 0.00652 0.00639 0.31324 D47 -2.66613 0.00216 0.00000 0.07188 0.07236 -2.59377 D48 -0.59206 0.00427 0.00000 0.07156 0.07190 -0.52016 D49 -0.32925 0.00251 0.00000 0.00201 0.00213 -0.32712 D50 0.95716 -0.00168 0.00000 -0.00274 -0.00224 0.95492 D51 -1.09535 -0.00332 0.00000 -0.00984 -0.00867 -1.10402 D52 -3.12244 -0.00356 0.00000 -0.00342 -0.00184 -3.12429 D53 -1.96243 0.00139 0.00000 -0.07299 -0.07296 -2.03538 D54 0.09038 0.00111 0.00000 -0.08136 -0.08146 0.00892 D55 2.24259 -0.00163 0.00000 -0.11751 -0.11798 2.12461 D56 -0.72676 0.00426 0.00000 -0.01605 -0.01616 -0.74293 D57 0.00308 -0.00162 0.00000 0.03618 0.03661 0.03969 D58 -2.13984 -0.00147 0.00000 0.03106 0.03099 -2.10885 D59 2.01058 -0.00204 0.00000 0.01355 0.01296 2.02355 D60 0.57748 -0.00150 0.00000 0.07770 0.07741 0.65488 D61 2.85213 -0.00271 0.00000 0.07286 0.07242 2.92454 D62 -1.36919 -0.00246 0.00000 0.07921 0.07909 -1.29009 D63 -1.40204 -0.00135 0.00000 0.09794 0.09816 -1.30387 D64 0.87262 -0.00256 0.00000 0.09310 0.09317 0.96579 D65 2.93449 -0.00231 0.00000 0.09945 0.09985 3.03434 D66 2.85307 -0.00243 0.00000 0.10328 0.10316 2.95623 D67 -1.15546 -0.00364 0.00000 0.09843 0.09816 -1.05730 D68 0.90641 -0.00339 0.00000 0.10479 0.10484 1.01125 D69 0.82418 0.00317 0.00000 0.00022 -0.00043 0.82376 D70 -1.33274 0.00137 0.00000 0.01679 0.01713 -1.31561 D71 2.86896 0.00093 0.00000 0.00232 0.00216 2.87112 D72 -1.41409 -0.00229 0.00000 -0.14711 -0.14721 -1.56130 D73 0.67277 -0.00216 0.00000 -0.12293 -0.12333 0.54944 D74 2.73652 -0.00185 0.00000 -0.12947 -0.13024 2.60628 D75 1.62702 0.00217 0.00000 0.16236 0.16188 1.78890 D76 -0.47019 0.00163 0.00000 0.13130 0.13116 -0.33903 D77 -2.52835 0.00127 0.00000 0.14788 0.14814 -2.38021 Item Value Threshold Converged? Maximum Force 0.007086 0.000450 NO RMS Force 0.002071 0.000300 NO Maximum Displacement 0.245323 0.001800 NO RMS Displacement 0.046726 0.001200 NO Predicted change in Energy= 1.119563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933662 -0.679196 1.487635 2 6 0 0.997829 -1.233305 0.079997 3 6 0 1.242130 1.330141 0.180100 4 6 0 1.110348 0.649044 1.527051 5 1 0 0.759089 -1.301794 2.359670 6 1 0 1.115224 1.235464 2.440861 7 6 0 -0.065335 -0.547276 -0.848441 8 1 0 0.131186 -0.799692 -1.892506 9 6 0 -0.089447 0.982216 -0.580819 10 1 0 -0.121355 1.582063 -1.499351 11 1 0 1.425668 2.401906 0.273571 12 1 0 0.823916 -2.308891 0.002233 13 6 0 2.289429 0.655351 -0.782775 14 1 0 1.799909 0.619243 -1.767477 15 1 0 3.218092 1.209965 -0.949167 16 6 0 2.446990 -0.803533 -0.340819 17 1 0 2.982032 -1.427301 -1.060578 18 1 0 3.028331 -0.836303 0.585578 19 6 0 -1.944083 -0.050418 0.329233 20 1 0 -1.782532 -0.415967 1.353904 21 8 0 -1.423394 -0.945669 -0.632973 22 8 0 -1.293519 1.199866 0.148241 23 1 0 -3.015862 0.067372 0.135266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514133 0.000000 3 C 2.417072 2.577006 0.000000 4 C 1.340519 2.376944 1.515103 0.000000 5 H 1.085610 2.293163 3.451223 2.149978 0.000000 6 H 2.146515 3.417935 2.266299 1.085800 2.563416 7 C 2.544140 1.569379 2.508397 2.907984 3.397197 8 H 3.476182 2.197694 3.172709 3.840699 4.327513 9 C 2.843509 2.554874 1.572624 2.448189 3.818794 10 H 3.892099 3.416607 2.177868 3.398047 4.897331 11 H 3.348016 3.665416 1.091376 2.177881 4.302735 12 H 2.207797 1.092327 3.667301 3.340133 2.564363 13 C 2.962074 2.445327 1.574581 2.593370 4.005911 14 H 3.609998 2.736499 2.146987 3.366051 4.669800 15 H 3.837388 3.458079 2.279059 3.299829 4.827425 16 C 2.376735 1.569031 2.505117 2.717634 3.223340 17 H 3.353934 2.296870 3.488557 3.809230 4.081094 18 H 2.286050 2.129826 2.836971 2.602169 2.917797 19 C 3.165229 3.180595 3.475649 3.354633 3.604962 20 H 2.732194 3.165641 3.684466 3.087553 2.873341 21 O 3.181776 2.540350 3.597974 3.691701 3.721017 22 O 3.207052 3.342941 2.539193 2.825437 3.919428 23 H 4.240873 4.219541 4.441519 4.393292 4.590516 6 7 8 9 10 6 H 0.000000 7 C 3.923186 0.000000 8 H 4.887562 1.091974 0.000000 9 C 3.262808 1.552916 2.223601 0.000000 10 H 4.144216 2.227309 2.427159 1.097513 0.000000 11 H 2.480747 3.489939 4.076494 2.245234 2.491721 12 H 4.312102 2.148883 2.519443 3.464905 4.276425 13 C 3.479529 2.644908 2.829605 2.409705 2.680327 14 H 4.307974 2.384225 2.194002 2.260437 2.165680 15 H 3.989360 3.725444 3.802315 3.335770 3.404859 16 C 3.697142 2.575874 2.787597 3.111273 3.691837 17 H 4.778637 3.178977 3.035346 3.933183 4.345090 18 H 3.375540 3.422092 3.812570 3.793156 4.485080 19 C 3.933424 2.272328 3.131178 2.309589 3.054676 20 H 3.507947 2.795770 3.787973 2.926535 3.859105 21 O 4.544269 1.431596 2.006103 2.344968 2.972430 22 O 3.325570 2.356760 3.192596 1.424321 2.057815 23 H 4.872995 3.170344 3.842859 3.148590 3.653003 11 12 13 14 15 11 H 0.000000 12 H 4.756820 0.000000 13 C 2.216394 3.398632 0.000000 14 H 2.735658 3.557865 1.100260 0.000000 15 H 2.475599 4.361145 1.094393 1.740640 0.000000 16 C 3.419856 2.240124 1.532480 2.116213 2.240281 17 H 4.343391 2.562077 2.212309 2.466873 2.650153 18 H 3.626551 2.714452 2.154855 3.027293 2.564891 19 C 4.167999 3.587401 4.433655 4.343054 5.465429 20 H 4.404552 3.493386 4.721651 4.862979 5.740560 21 O 4.488344 2.704119 4.046079 3.758421 5.127389 22 O 2.975666 4.100759 3.741765 3.684616 4.643171 23 H 5.019599 4.517545 5.416145 5.207364 6.429906 16 17 18 19 20 16 C 0.000000 17 H 1.092433 0.000000 18 H 1.094186 1.749644 0.000000 19 C 4.505294 5.300377 5.040657 0.000000 20 H 4.572871 5.436322 4.889929 1.099853 0.000000 21 O 3.883996 4.452257 4.616782 1.413659 2.087402 22 O 4.271323 5.161743 4.797461 1.420986 2.074530 23 H 5.552287 6.295937 6.127942 1.095540 1.799944 21 22 23 21 O 0.000000 22 O 2.287025 0.000000 23 H 2.037743 2.061353 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586871 -0.419190 1.566624 2 6 0 0.656429 -1.234121 0.292399 3 6 0 0.848458 1.304398 -0.107608 4 6 0 0.736408 0.894690 1.346738 5 1 0 0.428822 -0.864337 2.544077 6 1 0 0.733118 1.646993 2.129675 7 6 0 -0.424530 -0.761602 -0.742591 8 1 0 -0.227299 -1.207629 -1.719610 9 6 0 -0.478911 0.790004 -0.775918 10 1 0 -0.527028 1.199837 -1.792902 11 1 0 1.010342 2.377312 -0.224871 12 1 0 0.504312 -2.307555 0.425734 13 6 0 1.905298 0.476245 -0.930139 14 1 0 1.412448 0.240629 -1.885208 15 1 0 2.821660 1.005966 -1.208298 16 6 0 2.094660 -0.866078 -0.215434 17 1 0 2.639340 -1.606992 -0.805163 18 1 0 2.680477 -0.707541 0.695021 19 6 0 -2.308070 -0.082440 0.331881 20 1 0 -2.134699 -0.239393 1.406583 21 8 0 -1.773194 -1.136883 -0.443031 22 8 0 -1.684094 1.121441 -0.093003 23 1 0 -3.382856 -0.025188 0.127513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0500308 1.1614013 1.0819999 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.0705401590 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.62D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008902 0.000102 0.001351 Ang= -1.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.578914042 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0092 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 -0.012384288 0.006324227 -0.002261509 2 6 -0.000629602 -0.009335854 -0.000358264 3 6 -0.008238251 -0.003767813 -0.003348686 4 6 0.005052243 0.001180280 0.002534858 5 1 0.001054206 -0.000623917 -0.000248192 6 1 -0.000073360 -0.000670861 0.000276878 7 6 -0.003753579 0.000284931 -0.000887761 8 1 0.002626626 -0.000012879 -0.000151827 9 6 0.006455101 0.005028542 0.002661353 10 1 -0.002154695 -0.002076052 -0.001614981 11 1 -0.004361780 0.000910337 -0.001026837 12 1 0.003093707 -0.001488064 0.004472503 13 6 -0.001096335 -0.002904039 -0.004527381 14 1 0.007522639 0.005390612 -0.001229313 15 1 0.001231041 -0.001250499 0.009143658 16 6 0.003092929 0.005110231 0.001505610 17 1 -0.007096607 -0.001355118 -0.006815661 18 1 0.004769662 -0.002201880 -0.004178990 19 6 -0.002926109 0.001650058 -0.003069964 20 1 0.000753596 -0.000087034 -0.000204184 21 8 0.006412648 0.000589158 0.008734400 22 8 0.001008070 -0.000892856 0.000094935 23 1 -0.000357862 0.000198490 0.000499354 ------------------------------------------------------------------- Cartesian Forces: Max 0.012384288 RMS 0.003996413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010540157 RMS 0.002250500 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00196 0.00541 0.01092 0.01322 0.01370 Eigenvalues --- 0.01542 0.02111 0.02478 0.02703 0.02778 Eigenvalues --- 0.03649 0.03838 0.04165 0.04433 0.04721 Eigenvalues --- 0.05217 0.05322 0.06049 0.06487 0.07314 Eigenvalues --- 0.07934 0.08282 0.08557 0.08586 0.09121 Eigenvalues --- 0.09921 0.10833 0.11041 0.11559 0.11785 Eigenvalues --- 0.12491 0.13735 0.14250 0.16176 0.17603 Eigenvalues --- 0.17658 0.20679 0.21662 0.22107 0.23606 Eigenvalues --- 0.24503 0.25984 0.26550 0.27505 0.29567 Eigenvalues --- 0.31492 0.31927 0.32068 0.32998 0.33240 Eigenvalues --- 0.34536 0.34737 0.34955 0.35195 0.35844 Eigenvalues --- 0.35978 0.40024 0.43084 0.44785 0.46072 Eigenvalues --- 0.51388 0.60129 1.15635 Eigenvectors required to have negative eigenvalues: R14 D67 D64 D68 D65 1 -0.51689 -0.23161 -0.22000 -0.20493 -0.19332 D61 D56 D31 D30 D57 1 -0.17950 0.17926 0.16694 0.16337 -0.15546 RFO step: Lambda0=1.097231167D-02 Lambda=-6.57217662D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.03415122 RMS(Int)= 0.00561637 Iteration 2 RMS(Cart)= 0.00608189 RMS(Int)= 0.00028347 Iteration 3 RMS(Cart)= 0.00001190 RMS(Int)= 0.00028331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86130 0.00240 0.00000 0.01219 0.01224 2.87354 R2 2.53321 0.00246 0.00000 -0.00387 -0.00385 2.52936 R3 2.05151 -0.00001 0.00000 -0.00032 -0.00032 2.05118 R4 2.06420 0.00065 0.00000 0.00052 0.00052 2.06471 R5 2.96504 0.00530 0.00000 0.02013 0.02016 2.98520 R6 2.86313 0.00140 0.00000 0.00309 0.00306 2.86619 R7 2.97183 -0.01054 0.00000 -0.01560 -0.01559 2.95624 R8 2.06240 0.00007 0.00000 -0.00057 -0.00057 2.06183 R9 2.97553 0.00375 0.00000 0.02125 0.02118 2.99670 R10 2.05187 -0.00013 0.00000 -0.00028 -0.00028 2.05159 R11 2.06353 0.00166 0.00000 -0.00380 -0.00387 2.05967 R12 2.93459 -0.00123 0.00000 0.00623 0.00544 2.94003 R13 2.70532 -0.00297 0.00000 -0.00272 -0.00290 2.70242 R14 5.73597 -0.00272 0.00000 0.27234 0.27188 6.00785 R15 2.07400 0.00062 0.00000 -0.00026 -0.00042 2.07358 R16 2.69158 -0.00041 0.00000 0.00019 0.00030 2.69187 R17 4.09254 0.00247 0.00000 -0.01619 -0.01570 4.07684 R18 2.07919 -0.00125 0.00000 -0.00306 -0.00297 2.07622 R19 2.06810 -0.00098 0.00000 -0.00276 -0.00276 2.06534 R20 2.89597 0.00040 0.00000 -0.00568 -0.00502 2.89095 R21 2.06440 0.00197 0.00000 0.00331 0.00377 2.06816 R22 2.06771 -0.00094 0.00000 -0.00162 -0.00162 2.06609 R23 2.07842 -0.00005 0.00000 0.00162 0.00162 2.08004 R24 2.67143 -0.00137 0.00000 -0.00394 -0.00390 2.66753 R25 2.68527 -0.00159 0.00000 -0.01146 -0.01122 2.67406 R26 2.07027 0.00028 0.00000 0.00152 0.00152 2.07180 A1 1.96531 0.00262 0.00000 0.00561 0.00554 1.97084 A2 2.14565 -0.00192 0.00000 -0.00925 -0.00926 2.13638 A3 2.17223 -0.00069 0.00000 0.00369 0.00368 2.17590 A4 2.00401 0.00008 0.00000 0.00143 0.00126 2.00526 A5 1.76017 0.00340 0.00000 0.01941 0.01943 1.77960 A6 1.97977 -0.00033 0.00000 0.00449 0.00435 1.98411 A7 1.83077 -0.00281 0.00000 -0.01181 -0.01156 1.81921 A8 1.96054 0.00126 0.00000 -0.00242 -0.00252 1.95802 A9 1.99198 0.00054 0.00000 0.01249 0.01231 2.00430 A10 1.98351 -0.00112 0.00000 0.00133 0.00127 1.98478 A11 1.74415 0.00234 0.00000 -0.00430 -0.00447 1.73968 A12 1.94053 -0.00033 0.00000 0.00387 0.00401 1.94454 A13 2.01611 -0.00044 0.00000 0.00201 0.00168 2.01779 A14 2.16575 -0.00046 0.00000 0.00164 0.00148 2.16723 A15 2.10020 0.00089 0.00000 -0.00533 -0.00547 2.09473 A16 1.97712 -0.00067 0.00000 -0.01520 -0.01527 1.96185 A17 1.82379 0.00228 0.00000 -0.00782 -0.00780 1.81599 A18 1.80639 -0.00092 0.00000 0.00158 0.00108 1.80747 A19 1.52555 0.00253 0.00000 -0.04813 -0.04874 1.47681 A20 1.86308 -0.00222 0.00000 -0.00801 -0.00789 1.85519 A21 1.88456 0.00239 0.00000 0.01015 0.01013 1.89470 A22 2.02007 -0.00201 0.00000 0.00601 0.00602 2.02610 A23 1.97635 0.00123 0.00000 0.00994 0.00966 1.98601 A24 1.82538 0.00047 0.00000 0.00227 0.00210 1.82748 A25 1.89684 0.00006 0.00000 -0.01966 -0.01931 1.87752 A26 1.40488 0.00030 0.00000 -0.01594 -0.01605 1.38883 A27 1.83944 -0.00173 0.00000 -0.00851 -0.00912 1.83032 A28 2.02661 -0.00091 0.00000 0.00427 0.00425 2.03086 A29 1.87549 0.00252 0.00000 0.00547 0.00541 1.88090 A30 1.83185 0.00164 0.00000 -0.00159 -0.00145 1.83039 A31 1.84690 0.00052 0.00000 -0.01977 -0.01904 1.82786 A32 2.02533 -0.00201 0.00000 0.01457 0.01409 2.03942 A33 1.84347 -0.00004 0.00000 0.00888 0.00816 1.85163 A34 1.81640 0.00090 0.00000 -0.00884 -0.00945 1.80695 A35 2.06311 -0.00252 0.00000 0.02611 0.02581 2.08891 A36 1.82909 0.00126 0.00000 -0.01618 -0.01621 1.81288 A37 1.98659 0.00229 0.00000 0.02892 0.02874 2.01533 A38 1.90425 -0.00247 0.00000 -0.01665 -0.01694 1.88730 A39 1.85512 0.00029 0.00000 -0.01954 -0.01926 1.83586 A40 1.16202 -0.00233 0.00000 -0.06529 -0.06475 1.09727 A41 1.94931 -0.00100 0.00000 -0.00282 -0.00265 1.94666 A42 1.92181 -0.00084 0.00000 0.00406 0.00404 1.92585 A43 1.92238 0.00013 0.00000 -0.00339 -0.00340 1.91898 A44 1.87747 -0.00099 0.00000 0.00139 0.00102 1.87849 A45 1.88380 0.00165 0.00000 0.00165 0.00166 1.88546 A46 1.90789 0.00112 0.00000 -0.00081 -0.00060 1.90728 A47 1.85003 0.00266 0.00000 0.02243 0.02162 1.87165 A48 1.89418 0.00029 0.00000 0.00964 0.00909 1.90327 D1 -3.10639 -0.00371 0.00000 -0.00733 -0.00724 -3.11364 D2 1.04177 -0.00562 0.00000 -0.02652 -0.02651 1.01526 D3 0.03141 0.00066 0.00000 0.00748 0.00747 0.03888 D4 -2.10361 -0.00126 0.00000 -0.01171 -0.01180 -2.11541 D5 0.06807 0.00329 0.00000 0.01889 0.01890 0.08698 D6 -3.12437 0.00315 0.00000 -0.01950 -0.01955 3.13927 D7 -3.06967 -0.00116 0.00000 0.00385 0.00384 -3.06583 D8 0.02108 -0.00129 0.00000 -0.03453 -0.03462 -0.01354 D9 -1.43348 0.00639 0.00000 0.00677 0.00696 -1.42652 D10 2.62666 0.00436 0.00000 -0.04344 -0.04355 2.58311 D11 0.56551 0.00452 0.00000 -0.02166 -0.02150 0.54401 D12 2.69784 0.00427 0.00000 -0.00978 -0.00970 2.68814 D13 0.47480 0.00223 0.00000 -0.05998 -0.06021 0.41459 D14 -1.58635 0.00239 0.00000 -0.03820 -0.03817 -1.62452 D15 1.02093 0.00178 0.00000 0.01212 0.01202 1.03295 D16 -2.07188 0.00195 0.00000 0.04875 0.04856 -2.02332 D17 -3.09955 -0.00075 0.00000 0.00437 0.00442 -3.09513 D18 0.09083 -0.00058 0.00000 0.04099 0.04095 0.13178 D19 -0.87005 0.00037 0.00000 0.01845 0.01860 -0.85145 D20 2.32033 0.00054 0.00000 0.05507 0.05514 2.37547 D21 -1.16857 0.00192 0.00000 0.01225 0.01222 -1.15636 D22 2.98429 0.00040 0.00000 -0.00068 -0.00042 2.98387 D23 0.85454 -0.00015 0.00000 0.01302 0.01284 0.86739 D24 2.96663 0.00299 0.00000 0.02268 0.02256 2.98919 D25 0.83631 0.00146 0.00000 0.00975 0.00992 0.84623 D26 -1.29343 0.00091 0.00000 0.02345 0.02319 -1.27024 D27 0.89841 0.00248 0.00000 0.02010 0.01995 0.91836 D28 -1.23192 0.00095 0.00000 0.00718 0.00731 -1.22460 D29 2.92153 0.00040 0.00000 0.02088 0.02057 2.94210 D30 2.37488 0.00033 0.00000 -0.06477 -0.06458 2.31030 D31 -1.88958 0.00070 0.00000 -0.07018 -0.07026 -1.95984 D32 0.41106 -0.00055 0.00000 -0.04087 -0.04122 0.36984 D33 0.43109 0.00209 0.00000 -0.05331 -0.05317 0.37792 D34 2.44982 0.00246 0.00000 -0.05872 -0.05885 2.39097 D35 -1.53273 0.00121 0.00000 -0.02941 -0.02982 -1.56254 D36 -1.66860 0.00224 0.00000 -0.05414 -0.05388 -1.72248 D37 0.35013 0.00261 0.00000 -0.05955 -0.05957 0.29057 D38 2.65077 0.00136 0.00000 -0.03023 -0.03053 2.62024 D39 1.77810 0.00141 0.00000 0.01250 0.01186 1.78997 D40 -2.55128 0.00132 0.00000 0.00305 0.00207 -2.54922 D41 -1.85602 -0.00278 0.00000 -0.06302 -0.06307 -1.91909 D42 0.21539 -0.00058 0.00000 -0.05001 -0.05017 0.16522 D43 2.27764 0.00043 0.00000 -0.06713 -0.06716 2.21048 D44 2.46277 -0.00465 0.00000 -0.04807 -0.04797 2.41480 D45 -1.74901 -0.00245 0.00000 -0.03506 -0.03507 -1.78408 D46 0.31324 -0.00144 0.00000 -0.05218 -0.05206 0.26118 D47 -2.59377 0.00209 0.00000 0.08034 0.08077 -2.51300 D48 -0.52016 0.00190 0.00000 0.06083 0.06107 -0.45909 D49 -0.32712 0.00183 0.00000 -0.00383 -0.00411 -0.33123 D50 0.95492 -0.00132 0.00000 0.01930 0.01911 0.97403 D51 -1.10402 -0.00087 0.00000 0.01664 0.01632 -1.08770 D52 -3.12429 -0.00220 0.00000 0.02063 0.02058 -3.10371 D53 -2.03538 0.00338 0.00000 0.02593 0.02606 -2.00932 D54 0.00892 -0.00014 0.00000 0.02081 0.02099 0.02991 D55 2.12461 0.00160 0.00000 0.02370 0.02365 2.14826 D56 -0.74293 0.00511 0.00000 -0.04564 -0.04586 -0.78879 D57 0.03969 -0.00200 0.00000 0.05273 0.05284 0.09253 D58 -2.10885 -0.00091 0.00000 0.05285 0.05319 -2.05565 D59 2.02355 0.00031 0.00000 0.04682 0.04721 2.07076 D60 0.65488 -0.00222 0.00000 0.02243 0.02230 0.67719 D61 2.92454 -0.00319 0.00000 0.06953 0.06964 2.99418 D62 -1.29009 -0.00308 0.00000 0.05167 0.05140 -1.23869 D63 -1.30387 -0.00160 0.00000 0.03871 0.03892 -1.26495 D64 0.96579 -0.00256 0.00000 0.08581 0.08626 1.05204 D65 3.03434 -0.00245 0.00000 0.06795 0.06802 3.10236 D66 2.95623 -0.00288 0.00000 0.04609 0.04610 3.00232 D67 -1.05730 -0.00385 0.00000 0.09319 0.09343 -0.96387 D68 1.01125 -0.00373 0.00000 0.07534 0.07519 1.08644 D69 0.82376 -0.00043 0.00000 0.01936 0.01953 0.84329 D70 -1.31561 -0.00163 0.00000 -0.01720 -0.01823 -1.33383 D71 2.87112 -0.00011 0.00000 -0.00038 -0.00068 2.87044 D72 -1.56130 0.00021 0.00000 -0.05439 -0.05450 -1.61580 D73 0.54944 -0.00209 0.00000 -0.05018 -0.05045 0.49899 D74 2.60628 -0.00043 0.00000 -0.04952 -0.04974 2.55654 D75 1.78890 -0.00039 0.00000 0.01864 0.01844 1.80734 D76 -0.33903 0.00197 0.00000 0.01878 0.01860 -0.32042 D77 -2.38021 -0.00004 0.00000 0.01648 0.01639 -2.36382 Item Value Threshold Converged? Maximum Force 0.010540 0.000450 NO RMS Force 0.002250 0.000300 NO Maximum Displacement 0.179621 0.001800 NO RMS Displacement 0.035676 0.001200 NO Predicted change in Energy= 2.318925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.914537 -0.699779 1.469742 2 6 0 1.030315 -1.256266 0.059362 3 6 0 1.243531 1.321264 0.183599 4 6 0 1.087964 0.626358 1.522757 5 1 0 0.721663 -1.332169 2.330591 6 1 0 1.041464 1.211406 2.436101 7 6 0 -0.059535 -0.548893 -0.835259 8 1 0 0.081775 -0.793023 -1.888053 9 6 0 -0.079983 0.985670 -0.579918 10 1 0 -0.115896 1.586594 -1.497333 11 1 0 1.427644 2.391063 0.293483 12 1 0 0.866863 -2.333274 -0.024956 13 6 0 2.294184 0.650652 -0.796772 14 1 0 1.774750 0.581901 -1.762473 15 1 0 3.199393 1.226446 -1.005479 16 6 0 2.485494 -0.801092 -0.353821 17 1 0 3.077084 -1.425546 -1.030463 18 1 0 3.037355 -0.798988 0.590006 19 6 0 -1.944189 -0.019221 0.348639 20 1 0 -1.808848 -0.347522 1.390496 21 8 0 -1.404277 -0.952078 -0.562885 22 8 0 -1.290825 1.217427 0.133726 23 1 0 -3.012155 0.092358 0.127339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520610 0.000000 3 C 2.418060 2.589315 0.000000 4 C 1.338480 2.385188 1.516720 0.000000 5 H 1.085439 2.293362 3.452915 2.150023 0.000000 6 H 2.145365 3.426137 2.264214 1.085652 2.565770 7 C 2.506913 1.577496 2.496706 2.873710 3.353564 8 H 3.460776 2.215117 3.179878 3.828927 4.300824 9 C 2.833887 2.582192 1.564375 2.431964 3.806057 10 H 3.884949 3.437870 2.178067 3.390026 4.886071 11 H 3.346665 3.676369 1.091074 2.177310 4.302403 12 H 2.214656 1.092600 3.679813 3.347196 2.563571 13 C 2.977276 2.442675 1.585787 2.614531 4.023033 14 H 3.581883 2.692976 2.148499 3.356544 4.639593 15 H 3.880416 3.464483 2.290916 3.348166 4.880063 16 C 2.409056 1.579699 2.517079 2.740847 3.255642 17 H 3.384431 2.325003 3.518640 3.832211 4.105291 18 H 2.300029 2.125769 2.806856 2.588776 2.945564 19 C 3.145209 3.234445 3.462036 3.315008 3.571936 20 H 2.747215 3.264748 3.682182 3.058996 2.873464 21 O 3.093885 2.531197 3.568782 3.612842 3.610580 22 O 3.213135 3.392989 2.536972 2.817341 3.921321 23 H 4.224741 4.262038 4.429925 4.363866 4.563440 6 7 8 9 10 6 H 0.000000 7 C 3.874616 0.000000 8 H 4.861794 1.089928 0.000000 9 C 3.225674 1.555796 2.213850 0.000000 10 H 4.117300 2.236477 2.419569 1.097293 0.000000 11 H 2.476194 3.482686 4.087648 2.238504 2.497341 12 H 4.318801 2.167676 2.541627 3.495696 4.301056 13 C 3.512153 2.642041 2.858294 2.407474 2.678668 14 H 4.308365 2.345852 2.184571 2.236403 2.157371 15 H 4.062187 3.715026 3.817949 3.315627 3.370871 16 C 3.730822 2.602414 2.851630 3.134535 3.711589 17 H 4.807737 3.262668 3.179217 3.998003 4.414304 18 H 3.381321 3.418282 3.856976 3.777767 4.471128 19 C 3.845265 2.287813 3.115460 2.312420 3.054326 20 H 3.412891 2.838068 3.810749 2.940902 3.866063 21 O 4.433535 1.430062 1.997428 2.347107 2.996327 22 O 3.277276 2.361121 3.164416 1.424477 2.043794 23 H 4.797341 3.171082 3.797119 3.145767 3.641513 11 12 13 14 15 11 H 0.000000 12 H 4.768149 0.000000 13 C 2.229030 3.396581 0.000000 14 H 2.760526 3.513043 1.098689 0.000000 15 H 2.486510 4.367348 1.092932 1.737264 0.000000 16 C 3.424602 2.252932 1.529825 2.098125 2.246156 17 H 4.363483 2.592314 2.231175 2.502350 2.654928 18 H 3.585459 2.728232 2.139372 3.005858 2.583449 19 C 4.145090 3.660113 4.441227 4.318408 5.462761 20 H 4.379288 3.620241 4.755561 4.862840 5.770663 21 O 4.464273 2.712037 4.037581 3.728044 5.112302 22 O 2.965302 4.157917 3.746911 3.660220 4.632486 23 H 5.002346 4.577517 5.415063 5.169671 6.415042 16 17 18 19 20 16 C 0.000000 17 H 1.094426 0.000000 18 H 1.093327 1.737836 0.000000 19 C 4.552676 5.393779 5.047977 0.000000 20 H 4.657224 5.558373 4.932574 1.100710 0.000000 21 O 3.898310 4.530496 4.591371 1.411596 2.084433 22 O 4.309605 5.236341 4.796588 1.415052 2.072893 23 H 5.590520 6.381487 6.132302 1.096347 1.799168 21 22 23 21 O 0.000000 22 O 2.281423 0.000000 23 H 2.037775 2.056405 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544975 -0.539425 1.525698 2 6 0 0.706657 -1.260837 0.196911 3 6 0 0.818246 1.318774 0.002729 4 6 0 0.666248 0.789009 1.415770 5 1 0 0.361629 -1.067830 2.455940 6 1 0 0.581343 1.480104 2.248729 7 6 0 -0.393875 -0.714052 -0.792205 8 1 0 -0.224944 -1.080531 -1.804677 9 6 0 -0.477856 0.838218 -0.729702 10 1 0 -0.520896 1.319196 -1.715024 11 1 0 0.959078 2.400506 -0.018806 12 1 0 0.586300 -2.345724 0.244966 13 6 0 1.910870 0.575102 -0.873538 14 1 0 1.411375 0.366599 -1.829649 15 1 0 2.796731 1.156760 -1.140794 16 6 0 2.150203 -0.801842 -0.251357 17 1 0 2.777105 -1.480743 -0.837749 18 1 0 2.685045 -0.660815 0.691734 19 6 0 -2.317872 -0.118641 0.293062 20 1 0 -2.188162 -0.309914 1.369237 21 8 0 -1.726632 -1.134445 -0.488719 22 8 0 -1.708976 1.107325 -0.065579 23 1 0 -3.385325 -0.078484 0.046269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0569528 1.1612662 1.0787684 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8930454403 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.99D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999321 -0.034676 0.007767 -0.009736 Ang= -4.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.575887069 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0092 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 -0.005576983 -0.000125668 -0.003935254 2 6 -0.002089118 -0.000951760 0.000017703 3 6 -0.004811256 -0.004693508 -0.003967072 4 6 0.004899892 0.002765657 0.001094212 5 1 0.000484244 -0.000087930 0.000304513 6 1 0.000588157 -0.000882298 0.000507415 7 6 -0.004719944 -0.002447462 -0.002559915 8 1 0.004342372 -0.001120081 -0.001739277 9 6 0.003559176 0.003311186 0.002593125 10 1 -0.000501797 -0.003221454 -0.002313692 11 1 -0.003461235 0.000968460 -0.001321167 12 1 0.002135986 -0.000402992 0.003741601 13 6 -0.004804032 -0.003093854 -0.004929207 14 1 0.007550146 0.006964813 -0.002985057 15 1 0.002551381 -0.000777683 0.009917268 16 6 0.000195074 0.006084965 0.010093258 17 1 -0.010056418 -0.000347947 -0.008276797 18 1 0.005557281 -0.002692873 -0.002539536 19 6 -0.002465571 0.000242566 -0.001423144 20 1 0.000671085 0.000178380 -0.000346389 21 8 0.004461028 -0.001477497 0.006257818 22 8 0.001810059 0.001762387 0.001408386 23 1 -0.000319529 0.000044593 0.000401208 ------------------------------------------------------------------- Cartesian Forces: Max 0.010093258 RMS 0.003795125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005093230 RMS 0.001600247 Search for a saddle point. Step number 25 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 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- 0.00054 0.00542 0.01181 0.01240 0.01385 Eigenvalues --- 0.01540 0.02109 0.02476 0.02687 0.02784 Eigenvalues --- 0.03691 0.03836 0.04160 0.04421 0.04736 Eigenvalues --- 0.05253 0.05310 0.06035 0.06472 0.07342 Eigenvalues --- 0.07943 0.08345 0.08586 0.08799 0.09129 Eigenvalues --- 0.09932 0.10799 0.11037 0.11518 0.11582 Eigenvalues --- 0.12477 0.13695 0.14260 0.16190 0.17564 Eigenvalues --- 0.17644 0.20699 0.21751 0.22078 0.23570 Eigenvalues --- 0.24565 0.25925 0.26452 0.27579 0.29569 Eigenvalues --- 0.31484 0.31915 0.32065 0.32974 0.33135 Eigenvalues --- 0.34373 0.34726 0.34954 0.35166 0.35842 Eigenvalues --- 0.35976 0.40029 0.43046 0.44845 0.46149 Eigenvalues --- 0.51393 0.60032 1.15201 Eigenvectors required to have negative eigenvalues: R14 D56 D67 D64 D68 1 -0.50937 0.19061 -0.17986 -0.17394 -0.16288 D45 D42 D57 D65 D61 1 0.16266 0.15922 -0.15826 -0.15696 -0.14180 RFO step: Lambda0=1.034579359D-02 Lambda=-6.10517636D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.04265801 RMS(Int)= 0.00450369 Iteration 2 RMS(Cart)= 0.00464292 RMS(Int)= 0.00043524 Iteration 3 RMS(Cart)= 0.00001017 RMS(Int)= 0.00043516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87354 -0.00276 0.00000 -0.00627 -0.00630 2.86723 R2 2.52936 0.00136 0.00000 0.00485 0.00492 2.53428 R3 2.05118 0.00021 0.00000 -0.00014 -0.00014 2.05104 R4 2.06471 -0.00021 0.00000 -0.00092 -0.00092 2.06379 R5 2.98520 0.00153 0.00000 -0.00788 -0.00811 2.97709 R6 2.86619 0.00052 0.00000 0.00131 0.00138 2.86757 R7 2.95624 -0.00509 0.00000 0.01057 0.01079 2.96703 R8 2.06183 0.00023 0.00000 0.00026 0.00026 2.06209 R9 2.99670 -0.00147 0.00000 -0.00091 -0.00113 2.99557 R10 2.05159 -0.00007 0.00000 0.00024 0.00024 2.05183 R11 2.05967 0.00266 0.00000 0.01449 0.01465 2.07431 R12 2.94003 0.00233 0.00000 0.01286 0.01258 2.95261 R13 2.70242 -0.00174 0.00000 0.00306 0.00267 2.70510 R14 6.00785 -0.00412 0.00000 0.25628 0.25661 6.26446 R15 2.07358 0.00127 0.00000 0.00497 0.00513 2.07872 R16 2.69187 -0.00022 0.00000 -0.00473 -0.00454 2.68734 R17 4.07684 0.00074 0.00000 -0.09641 -0.09660 3.98024 R18 2.07622 -0.00026 0.00000 0.00251 0.00208 2.07830 R19 2.06534 -0.00019 0.00000 0.00063 0.00063 2.06597 R20 2.89095 -0.00094 0.00000 -0.01333 -0.01344 2.87751 R21 2.06816 0.00210 0.00000 -0.01186 -0.01219 2.05598 R22 2.06609 0.00061 0.00000 0.00210 0.00210 2.06819 R23 2.08004 -0.00030 0.00000 -0.00134 -0.00134 2.07870 R24 2.66753 0.00059 0.00000 0.00693 0.00706 2.67459 R25 2.67406 0.00102 0.00000 0.00538 0.00585 2.67991 R26 2.07180 0.00024 0.00000 0.00165 0.00165 2.07344 A1 1.97084 0.00018 0.00000 -0.01621 -0.01648 1.95436 A2 2.13638 0.00003 0.00000 0.01021 0.01027 2.14665 A3 2.17590 -0.00023 0.00000 0.00618 0.00624 2.18214 A4 2.00526 -0.00057 0.00000 -0.00104 -0.00106 2.00421 A5 1.77960 0.00054 0.00000 -0.01426 -0.01439 1.76521 A6 1.98411 -0.00008 0.00000 -0.00350 -0.00339 1.98072 A7 1.81921 -0.00087 0.00000 0.00252 0.00251 1.82172 A8 1.95802 0.00025 0.00000 -0.00781 -0.00786 1.95016 A9 2.00430 -0.00029 0.00000 0.00083 0.00090 2.00520 A10 1.98478 -0.00034 0.00000 -0.00433 -0.00409 1.98069 A11 1.73968 0.00140 0.00000 -0.00357 -0.00389 1.73579 A12 1.94454 -0.00012 0.00000 0.01198 0.01202 1.95656 A13 2.01779 -0.00020 0.00000 0.00568 0.00534 2.02313 A14 2.16723 -0.00092 0.00000 -0.01760 -0.01779 2.14943 A15 2.09473 0.00109 0.00000 0.01495 0.01481 2.10954 A16 1.96185 -0.00043 0.00000 -0.00241 -0.00132 1.96054 A17 1.81599 0.00253 0.00000 -0.00019 0.00045 1.81644 A18 1.80747 -0.00012 0.00000 0.01458 0.01228 1.81975 A19 1.47681 -0.00087 0.00000 -0.07080 -0.07048 1.40633 A20 1.85519 -0.00003 0.00000 0.00049 0.00047 1.85566 A21 1.89470 0.00134 0.00000 -0.03229 -0.03210 1.86260 A22 2.02610 -0.00273 0.00000 -0.00691 -0.00653 2.01957 A23 1.98601 -0.00035 0.00000 0.00993 0.00984 1.99584 A24 1.82748 0.00036 0.00000 0.00613 0.00534 1.83281 A25 1.87752 0.00124 0.00000 0.02427 0.02412 1.90165 A26 1.38883 0.00001 0.00000 0.02902 0.02875 1.41758 A27 1.83032 -0.00013 0.00000 0.00257 0.00204 1.83236 A28 2.03086 -0.00066 0.00000 0.00303 0.00319 2.03405 A29 1.88090 0.00017 0.00000 -0.00677 -0.00696 1.87394 A30 1.83039 0.00093 0.00000 -0.00010 0.00002 1.83041 A31 1.82786 0.00049 0.00000 -0.02012 -0.02000 1.80785 A32 2.03942 -0.00058 0.00000 0.01736 0.01747 2.05689 A33 1.85163 -0.00025 0.00000 -0.00229 -0.00314 1.84849 A34 1.80695 0.00103 0.00000 -0.00935 -0.00960 1.79736 A35 2.08891 -0.00148 0.00000 0.01748 0.01762 2.10654 A36 1.81288 0.00089 0.00000 -0.00235 -0.00231 1.81057 A37 2.01533 -0.00075 0.00000 -0.00710 -0.00718 2.00815 A38 1.88730 0.00026 0.00000 0.01172 0.01184 1.89914 A39 1.83586 0.00032 0.00000 -0.00913 -0.00897 1.82690 A40 1.09727 0.00167 0.00000 -0.02104 -0.02203 1.07524 A41 1.94666 -0.00068 0.00000 -0.00428 -0.00408 1.94258 A42 1.92585 -0.00109 0.00000 -0.00371 -0.00359 1.92226 A43 1.91898 0.00014 0.00000 0.00064 0.00062 1.91960 A44 1.87849 0.00035 0.00000 0.01101 0.00998 1.88847 A45 1.88546 0.00067 0.00000 0.00038 0.00071 1.88617 A46 1.90728 0.00067 0.00000 -0.00384 -0.00344 1.90385 A47 1.87165 0.00092 0.00000 0.02124 0.01860 1.89025 A48 1.90327 -0.00050 0.00000 0.00857 0.00713 1.91040 D1 -3.11364 -0.00170 0.00000 0.01886 0.01884 -3.09480 D2 1.01526 -0.00166 0.00000 0.03370 0.03345 1.04871 D3 0.03888 -0.00029 0.00000 0.00110 0.00099 0.03987 D4 -2.11541 -0.00026 0.00000 0.01594 0.01560 -2.09981 D5 0.08698 0.00092 0.00000 -0.03011 -0.03018 0.05680 D6 3.13927 0.00055 0.00000 0.00997 0.00950 -3.13441 D7 -3.06583 -0.00052 0.00000 -0.01185 -0.01187 -3.07770 D8 -0.01354 -0.00090 0.00000 0.02822 0.02781 0.01428 D9 -1.42652 0.00109 0.00000 -0.04114 -0.04111 -1.46763 D10 2.58311 0.00234 0.00000 -0.03626 -0.03589 2.54723 D11 0.54401 0.00208 0.00000 -0.03265 -0.03255 0.51146 D12 2.68814 0.00146 0.00000 -0.02830 -0.02845 2.65969 D13 0.41459 0.00271 0.00000 -0.02342 -0.02323 0.39136 D14 -1.62452 0.00246 0.00000 -0.01980 -0.01990 -1.64441 D15 1.03295 -0.00038 0.00000 0.02230 0.02219 1.05515 D16 -2.02332 0.00008 0.00000 -0.01422 -0.01473 -2.03805 D17 -3.09513 -0.00123 0.00000 0.01418 0.01437 -3.08076 D18 0.13178 -0.00076 0.00000 -0.02234 -0.02255 0.10922 D19 -0.85145 -0.00142 0.00000 0.02473 0.02497 -0.82647 D20 2.37547 -0.00096 0.00000 -0.01178 -0.01195 2.36352 D21 -1.15636 0.00081 0.00000 0.03582 0.03628 -1.12008 D22 2.98387 0.00049 0.00000 0.04187 0.04204 3.02591 D23 0.86739 -0.00029 0.00000 0.03991 0.03957 0.90696 D24 2.98919 0.00130 0.00000 0.04627 0.04663 3.03583 D25 0.84623 0.00098 0.00000 0.05232 0.05239 0.89862 D26 -1.27024 0.00019 0.00000 0.05036 0.04993 -1.22032 D27 0.91836 0.00075 0.00000 0.03619 0.03660 0.95495 D28 -1.22460 0.00043 0.00000 0.04223 0.04235 -1.18225 D29 2.94210 -0.00036 0.00000 0.04028 0.03989 2.98199 D30 2.31030 0.00179 0.00000 -0.04789 -0.04787 2.26243 D31 -1.95984 0.00250 0.00000 -0.04468 -0.04478 -2.00462 D32 0.36984 0.00123 0.00000 -0.02360 -0.02348 0.34636 D33 0.37792 0.00211 0.00000 -0.04910 -0.04893 0.32899 D34 2.39097 0.00282 0.00000 -0.04590 -0.04583 2.34513 D35 -1.56254 0.00155 0.00000 -0.02481 -0.02454 -1.58708 D36 -1.72248 0.00178 0.00000 -0.04724 -0.04716 -1.76964 D37 0.29057 0.00249 0.00000 -0.04403 -0.04406 0.24650 D38 2.62024 0.00122 0.00000 -0.02295 -0.02277 2.59748 D39 1.78997 -0.00029 0.00000 -0.01030 -0.00949 1.78048 D40 -2.54922 0.00075 0.00000 0.00553 0.00449 -2.54472 D41 -1.91909 -0.00167 0.00000 -0.09118 -0.09123 -2.01031 D42 0.16522 -0.00023 0.00000 -0.12507 -0.12496 0.04026 D43 2.21048 0.00132 0.00000 -0.08663 -0.08669 2.12380 D44 2.41480 -0.00436 0.00000 -0.09781 -0.09785 2.31694 D45 -1.78408 -0.00292 0.00000 -0.13169 -0.13159 -1.91567 D46 0.26118 -0.00138 0.00000 -0.09326 -0.09332 0.16787 D47 -2.51300 0.00137 0.00000 0.11317 0.11296 -2.40004 D48 -0.45909 0.00187 0.00000 0.11639 0.11677 -0.34233 D49 -0.33123 0.00083 0.00000 0.03232 0.03154 -0.29969 D50 0.97403 -0.00136 0.00000 0.00628 0.00663 0.98066 D51 -1.08770 -0.00202 0.00000 0.02148 0.02176 -1.06594 D52 -3.10371 -0.00306 0.00000 -0.00715 -0.00663 -3.11034 D53 -2.00932 0.00171 0.00000 0.03566 0.03592 -1.97340 D54 0.02991 0.00044 0.00000 0.03670 0.03657 0.06649 D55 2.14826 0.00085 0.00000 0.06364 0.06367 2.21192 D56 -0.78879 0.00384 0.00000 -0.05883 -0.05876 -0.84755 D57 0.09253 -0.00207 0.00000 0.05629 0.05626 0.14879 D58 -2.05565 -0.00170 0.00000 0.05161 0.05160 -2.00406 D59 2.07076 -0.00173 0.00000 0.04170 0.04143 2.11219 D60 0.67719 -0.00152 0.00000 0.02627 0.02593 0.70312 D61 2.99418 -0.00320 0.00000 0.03624 0.03582 3.03000 D62 -1.23869 -0.00307 0.00000 0.02858 0.02834 -1.21035 D63 -1.26495 -0.00167 0.00000 0.03512 0.03510 -1.22985 D64 1.05204 -0.00334 0.00000 0.04509 0.04499 1.09704 D65 3.10236 -0.00321 0.00000 0.03742 0.03751 3.13987 D66 3.00232 -0.00284 0.00000 0.03980 0.03976 3.04209 D67 -0.96387 -0.00451 0.00000 0.04976 0.04966 -0.91421 D68 1.08644 -0.00438 0.00000 0.04210 0.04218 1.12862 D69 0.84329 -0.00154 0.00000 -0.02990 -0.03003 0.81326 D70 -1.33383 -0.00089 0.00000 -0.02557 -0.02528 -1.35911 D71 2.87044 -0.00101 0.00000 -0.02976 -0.02973 2.84071 D72 -1.61580 0.00010 0.00000 -0.09910 -0.09907 -1.71487 D73 0.49899 -0.00144 0.00000 -0.09910 -0.09950 0.39948 D74 2.55654 -0.00010 0.00000 -0.09751 -0.09779 2.45875 D75 1.80734 -0.00038 0.00000 0.03496 0.03479 1.84213 D76 -0.32042 0.00089 0.00000 0.03546 0.03565 -0.28477 D77 -2.36382 -0.00047 0.00000 0.03095 0.03112 -2.33270 Item Value Threshold Converged? Maximum Force 0.005093 0.000450 NO RMS Force 0.001600 0.000300 NO Maximum Displacement 0.219394 0.001800 NO RMS Displacement 0.043875 0.001200 NO Predicted change in Energy= 2.492668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933673 -0.734851 1.452275 2 6 0 1.053158 -1.252123 0.030911 3 6 0 1.236523 1.310358 0.185219 4 6 0 1.072061 0.597609 1.514731 5 1 0 0.750682 -1.382748 2.303600 6 1 0 1.024728 1.156588 2.444364 7 6 0 -0.074968 -0.568797 -0.831643 8 1 0 -0.006967 -0.831892 -1.895155 9 6 0 -0.080561 0.976615 -0.601588 10 1 0 -0.056847 1.572869 -1.525676 11 1 0 1.404253 2.380350 0.318358 12 1 0 0.901900 -2.328024 -0.079858 13 6 0 2.297772 0.657670 -0.794869 14 1 0 1.771297 0.552206 -1.754681 15 1 0 3.183287 1.256198 -1.024777 16 6 0 2.509223 -0.781002 -0.343026 17 1 0 3.136487 -1.382198 -0.997853 18 1 0 3.035235 -0.775819 0.616702 19 6 0 -1.958130 0.019140 0.365376 20 1 0 -1.860296 -0.231424 1.431983 21 8 0 -1.390795 -0.986494 -0.453157 22 8 0 -1.295437 1.241933 0.088329 23 1 0 -3.017970 0.117120 0.098867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517275 0.000000 3 C 2.424877 2.573664 0.000000 4 C 1.341081 2.371410 1.517452 0.000000 5 H 1.085362 2.296447 3.460694 2.155786 0.000000 6 H 2.137773 3.409906 2.274256 1.085780 2.557957 7 C 2.502242 1.575946 2.507038 2.860358 3.342748 8 H 3.478435 2.238346 3.234727 3.851635 4.301979 9 C 2.859395 2.579274 1.570083 2.439465 3.833756 10 H 3.895497 3.411108 2.160759 3.386686 4.904196 11 H 3.348386 3.660704 1.091211 2.172516 4.304561 12 H 2.210575 1.092113 3.663341 3.336314 2.568518 13 C 2.974817 2.424518 1.585188 2.615382 4.019615 14 H 3.555656 2.638118 2.150346 3.343657 4.610352 15 H 3.893691 3.455952 2.292796 3.367509 4.894865 16 C 2.389057 1.575407 2.504515 2.723465 3.234067 17 H 3.357763 2.327130 3.501339 3.807172 4.073286 18 H 2.261952 2.121001 2.788132 2.558674 2.903992 19 C 3.179996 3.285701 3.450436 3.292066 3.613816 20 H 2.839034 3.390139 3.677201 3.048419 2.983701 21 O 3.016147 2.505551 3.547655 3.528118 3.513211 22 O 3.276729 3.426297 2.534737 2.838101 3.997872 23 H 4.262986 4.295758 4.419501 4.354755 4.616622 6 7 8 9 10 6 H 0.000000 7 C 3.862449 0.000000 8 H 4.883634 1.097680 0.000000 9 C 3.245286 1.562452 2.224732 0.000000 10 H 4.135736 2.251387 2.433491 1.100009 0.000000 11 H 2.482244 3.494004 4.148456 2.240858 2.487429 12 H 4.304568 2.148100 2.521855 3.486843 4.269257 13 C 3.515991 2.671230 2.956560 2.407395 2.629810 14 H 4.307507 2.348901 2.257805 2.222414 2.106254 15 H 4.087082 3.739536 3.910933 3.303023 3.293880 16 C 3.705068 2.638526 2.956841 3.140550 3.677511 17 H 4.770096 3.317030 3.315009 4.008793 4.382739 18 H 3.334169 3.437139 3.945575 3.776698 4.434760 19 C 3.809649 2.307558 3.105044 2.318845 3.099198 20 H 3.357806 2.902623 3.855546 2.960106 3.905848 21 O 4.338569 1.431476 2.004555 2.364855 3.078969 22 O 3.307771 2.369523 3.145650 1.422076 2.061222 23 H 4.788033 3.161897 3.734018 3.139704 3.677852 11 12 13 14 15 11 H 0.000000 12 H 4.751812 0.000000 13 C 2.237247 3.372546 0.000000 14 H 2.788247 3.443342 1.099790 0.000000 15 H 2.496536 4.352499 1.093266 1.738413 0.000000 16 C 3.413581 2.246335 1.522712 2.077197 2.251518 17 H 4.346241 2.594355 2.214883 2.485649 2.638948 18 H 3.565181 2.728673 2.142726 2.997440 2.616384 19 C 4.108910 3.726551 4.457195 4.322895 5.467816 20 H 4.326523 3.783005 4.799884 4.894626 5.804000 21 O 4.443328 2.682444 4.052847 3.749717 5.126270 22 O 2.938916 4.195375 3.746004 3.643797 4.614994 23 H 4.972569 4.623425 5.417386 5.153835 6.404347 16 17 18 19 20 16 C 0.000000 17 H 1.087977 0.000000 18 H 1.094437 1.727639 0.000000 19 C 4.593398 5.456854 5.062492 0.000000 20 H 4.748199 5.674171 4.992723 1.100001 0.000000 21 O 3.906980 4.577068 4.558369 1.415332 2.084302 22 O 4.330562 5.263820 4.806789 1.418147 2.072499 23 H 5.617095 6.428693 6.140586 1.097219 1.799692 21 22 23 21 O 0.000000 22 O 2.295253 0.000000 23 H 2.042154 2.057289 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559378 -0.718737 1.447728 2 6 0 0.740134 -1.259923 0.041824 3 6 0 0.795815 1.311168 0.142503 4 6 0 0.631765 0.619915 1.483368 5 1 0 0.385993 -1.356383 2.308749 6 1 0 0.533684 1.195724 2.398651 7 6 0 -0.397060 -0.651028 -0.863517 8 1 0 -0.289154 -0.933234 -1.918797 9 6 0 -0.483006 0.896852 -0.668743 10 1 0 -0.464302 1.473607 -1.605238 11 1 0 0.908328 2.390670 0.255457 12 1 0 0.643778 -2.344043 -0.048233 13 6 0 1.912111 0.690110 -0.796108 14 1 0 1.416169 0.538565 -1.765960 15 1 0 2.773381 1.326010 -1.017637 16 6 0 2.180941 -0.726533 -0.306714 17 1 0 2.853060 -1.310347 -0.932103 18 1 0 2.681254 -0.675152 0.665315 19 6 0 -2.336500 -0.130029 0.273127 20 1 0 -2.254153 -0.352606 1.347223 21 8 0 -1.700529 -1.124138 -0.508189 22 8 0 -1.726581 1.117384 -0.015147 23 1 0 -3.392630 -0.089546 -0.021558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0681764 1.1586471 1.0718782 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.3989813908 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.42D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998829 -0.048036 0.001901 -0.005516 Ang= -5.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.572514832 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009751265 0.005529572 -0.005429529 2 6 -0.001695650 -0.009990262 0.000553358 3 6 -0.007845671 -0.005165315 -0.003202757 4 6 0.006424910 -0.000783427 0.004113785 5 1 0.000521128 0.000057696 0.000074744 6 1 0.000385195 0.000882656 -0.000426346 7 6 -0.002690570 0.001929316 -0.003125514 8 1 0.005848957 -0.000211511 0.002696422 9 6 0.005673714 0.003447105 0.003801889 10 1 -0.004698904 -0.004419660 -0.000993155 11 1 -0.003118027 0.000876010 -0.002299309 12 1 0.002939325 -0.001579876 0.004706271 13 6 -0.005826985 -0.001639605 -0.005041604 14 1 0.007451176 0.008201702 -0.003123075 15 1 0.002870472 -0.001031934 0.010376475 16 6 0.001246783 0.007171358 0.010313760 17 1 -0.008536196 -0.004068935 -0.011659232 18 1 0.005431869 -0.001926387 -0.003318520 19 6 -0.000275132 0.000888443 -0.002037431 20 1 0.000799924 -0.000022500 -0.000267196 21 8 0.004105197 0.002444402 0.004607682 22 8 0.000891694 -0.000625213 -0.000886519 23 1 -0.000151943 0.000036363 0.000565800 ------------------------------------------------------------------- Cartesian Forces: Max 0.011659232 RMS 0.004539519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008259294 RMS 0.002120896 Search for a saddle point. Step number 26 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 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00114 0.00600 0.01031 0.01266 0.01400 Eigenvalues --- 0.01545 0.02114 0.02473 0.02671 0.02786 Eigenvalues --- 0.03708 0.03829 0.04165 0.04419 0.04735 Eigenvalues --- 0.05285 0.05369 0.06053 0.06473 0.07361 Eigenvalues --- 0.07947 0.08282 0.08571 0.08916 0.09106 Eigenvalues --- 0.09949 0.10672 0.11050 0.11376 0.11597 Eigenvalues --- 0.12455 0.13656 0.14287 0.16186 0.17547 Eigenvalues --- 0.17689 0.20735 0.21888 0.22187 0.23661 Eigenvalues --- 0.24620 0.25912 0.26485 0.27723 0.29618 Eigenvalues --- 0.31497 0.31954 0.32067 0.32954 0.33119 Eigenvalues --- 0.34241 0.34730 0.34954 0.35145 0.35842 Eigenvalues --- 0.35974 0.40071 0.43003 0.44913 0.46295 Eigenvalues --- 0.51530 0.60157 1.15145 Eigenvectors required to have negative eigenvalues: R14 D43 D47 D46 D41 1 -0.53417 0.25721 -0.22333 0.22137 0.22025 D42 D48 D44 D54 D45 1 0.19619 -0.19183 0.18441 -0.17070 0.16035 RFO step: Lambda0=3.681359056D-03 Lambda=-1.19888978D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.06150889 RMS(Int)= 0.00384357 Iteration 2 RMS(Cart)= 0.00406611 RMS(Int)= 0.00102898 Iteration 3 RMS(Cart)= 0.00001486 RMS(Int)= 0.00102893 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86723 0.00000 0.00000 0.00106 0.00110 2.86834 R2 2.53428 0.00164 0.00000 -0.00758 -0.00753 2.52675 R3 2.05104 -0.00006 0.00000 -0.00022 -0.00022 2.05082 R4 2.06379 0.00067 0.00000 0.00081 0.00081 2.06460 R5 2.97709 0.00470 0.00000 0.00258 0.00219 2.97928 R6 2.86757 0.00117 0.00000 0.00561 0.00559 2.87316 R7 2.96703 -0.00826 0.00000 -0.02224 -0.02331 2.94372 R8 2.06209 0.00010 0.00000 0.00040 0.00040 2.06249 R9 2.99557 0.00029 0.00000 0.00009 0.00076 2.99633 R10 2.05183 0.00007 0.00000 0.00041 0.00041 2.05224 R11 2.07431 -0.00106 0.00000 -0.01421 -0.01404 2.06027 R12 2.95261 -0.00230 0.00000 -0.00437 -0.00631 2.94630 R13 2.70510 -0.00255 0.00000 0.01081 0.01044 2.71554 R14 6.26446 -0.00486 0.00000 0.22406 0.22373 6.48819 R15 2.07872 -0.00060 0.00000 -0.01305 -0.01267 2.06605 R16 2.68734 -0.00192 0.00000 -0.01064 -0.01105 2.67628 R17 3.98024 0.00127 0.00000 -0.09173 -0.09166 3.88858 R18 2.07830 -0.00046 0.00000 0.00214 0.00306 2.08136 R19 2.06597 -0.00042 0.00000 -0.00021 -0.00021 2.06576 R20 2.87751 0.00273 0.00000 0.02440 0.02500 2.90251 R21 2.05598 0.00597 0.00000 0.01720 0.01739 2.07337 R22 2.06819 -0.00031 0.00000 -0.00102 -0.00102 2.06717 R23 2.07870 -0.00018 0.00000 0.00000 0.00000 2.07870 R24 2.67459 -0.00166 0.00000 0.00095 0.00210 2.67669 R25 2.67991 -0.00244 0.00000 -0.01473 -0.01339 2.66651 R26 2.07344 0.00001 0.00000 0.00067 0.00067 2.07411 A1 1.95436 0.00293 0.00000 0.01023 0.01026 1.96462 A2 2.14665 -0.00136 0.00000 -0.00961 -0.00980 2.13686 A3 2.18214 -0.00154 0.00000 -0.00044 -0.00064 2.18151 A4 2.00421 0.00068 0.00000 0.00223 0.00142 2.00563 A5 1.76521 0.00088 0.00000 0.02289 0.02253 1.78773 A6 1.98072 0.00060 0.00000 0.02519 0.02495 2.00567 A7 1.82172 -0.00085 0.00000 0.00699 0.00806 1.82978 A8 1.95016 0.00089 0.00000 -0.01347 -0.01404 1.93611 A9 2.00520 -0.00029 0.00000 0.00321 0.00283 2.00803 A10 1.98069 -0.00112 0.00000 0.02286 0.02291 2.00360 A11 1.73579 0.00183 0.00000 0.00226 0.00078 1.73656 A12 1.95656 -0.00050 0.00000 -0.01629 -0.01539 1.94117 A13 2.02313 0.00043 0.00000 0.01013 0.01008 2.03321 A14 2.14943 0.00084 0.00000 0.02065 0.02046 2.16989 A15 2.10954 -0.00128 0.00000 -0.03194 -0.03201 2.07754 A16 1.96054 0.00035 0.00000 -0.01208 -0.01109 1.94945 A17 1.81644 0.00198 0.00000 -0.01115 -0.01081 1.80563 A18 1.81975 -0.00174 0.00000 -0.01007 -0.01404 1.80571 A19 1.40633 0.00237 0.00000 -0.08270 -0.08211 1.32423 A20 1.85566 -0.00242 0.00000 -0.00888 -0.00842 1.84724 A21 1.86260 0.00327 0.00000 0.05266 0.05145 1.91405 A22 2.01957 -0.00175 0.00000 0.02408 0.02595 2.04551 A23 1.99584 0.00003 0.00000 -0.04083 -0.04026 1.95558 A24 1.83281 0.00157 0.00000 0.02467 0.02156 1.85437 A25 1.90165 -0.00087 0.00000 -0.05348 -0.05306 1.84859 A26 1.41758 -0.00024 0.00000 0.04097 0.03893 1.45651 A27 1.83236 -0.00114 0.00000 -0.00324 -0.00358 1.82878 A28 2.03405 -0.00070 0.00000 -0.00292 -0.00307 2.03098 A29 1.87394 0.00132 0.00000 0.00435 0.00437 1.87830 A30 1.83041 0.00122 0.00000 -0.00604 -0.00544 1.82497 A31 1.80785 0.00144 0.00000 0.00757 0.00715 1.81500 A32 2.05689 -0.00185 0.00000 0.00054 0.00069 2.05759 A33 1.84849 0.00039 0.00000 0.03373 0.03213 1.88062 A34 1.79736 0.00217 0.00000 0.01986 0.01916 1.81652 A35 2.10654 -0.00349 0.00000 -0.02431 -0.02500 2.08154 A36 1.81057 0.00069 0.00000 -0.00919 -0.00919 1.80138 A37 2.00815 0.00135 0.00000 0.02116 0.02240 2.03055 A38 1.89914 -0.00188 0.00000 -0.00751 -0.00728 1.89187 A39 1.82690 0.00095 0.00000 -0.00336 -0.00384 1.82305 A40 1.07524 -0.00114 0.00000 -0.00934 -0.01006 1.06519 A41 1.94258 -0.00061 0.00000 -0.01230 -0.01252 1.93006 A42 1.92226 -0.00049 0.00000 0.01625 0.01590 1.93816 A43 1.91960 0.00011 0.00000 -0.00333 -0.00330 1.91629 A44 1.88847 -0.00052 0.00000 0.00040 -0.00032 1.88814 A45 1.88617 0.00092 0.00000 0.01044 0.01107 1.89724 A46 1.90385 0.00063 0.00000 -0.01166 -0.01089 1.89296 A47 1.89025 0.00179 0.00000 0.02513 0.02135 1.91160 A48 1.91040 -0.00064 0.00000 -0.00714 -0.01133 1.89908 D1 -3.09480 -0.00346 0.00000 0.01805 0.01814 -3.07665 D2 1.04871 -0.00514 0.00000 -0.02939 -0.02931 1.01940 D3 0.03987 0.00000 0.00000 0.04586 0.04562 0.08549 D4 -2.09981 -0.00168 0.00000 -0.00157 -0.00183 -2.10164 D5 0.05680 0.00242 0.00000 0.01102 0.01089 0.06769 D6 -3.13441 0.00213 0.00000 -0.01649 -0.01719 3.13159 D7 -3.07770 -0.00112 0.00000 -0.01742 -0.01738 -3.09508 D8 0.01428 -0.00141 0.00000 -0.04494 -0.04546 -0.03119 D9 -1.46763 0.00562 0.00000 0.04693 0.04722 -1.42041 D10 2.54723 0.00439 0.00000 0.01727 0.01736 2.56459 D11 0.51146 0.00461 0.00000 0.04273 0.04290 0.55436 D12 2.65969 0.00391 0.00000 0.01611 0.01598 2.67567 D13 0.39136 0.00269 0.00000 -0.01355 -0.01388 0.37748 D14 -1.64441 0.00290 0.00000 0.01192 0.01167 -1.63275 D15 1.05515 0.00086 0.00000 0.00804 0.00736 1.06250 D16 -2.03805 0.00107 0.00000 0.03330 0.03234 -2.00571 D17 -3.08076 -0.00055 0.00000 0.03272 0.03238 -3.04838 D18 0.10922 -0.00033 0.00000 0.05798 0.05736 0.16659 D19 -0.82647 -0.00069 0.00000 0.00005 0.00061 -0.82586 D20 2.36352 -0.00047 0.00000 0.02531 0.02559 2.38911 D21 -1.12008 0.00098 0.00000 0.05130 0.05162 -1.06845 D22 3.02591 0.00050 0.00000 0.07574 0.07616 3.10206 D23 0.90696 0.00031 0.00000 0.08950 0.08783 0.99479 D24 3.03583 0.00109 0.00000 0.05011 0.05008 3.08590 D25 0.89862 0.00061 0.00000 0.07455 0.07461 0.97323 D26 -1.22032 0.00042 0.00000 0.08831 0.08628 -1.13403 D27 0.95495 0.00109 0.00000 0.05797 0.05771 1.01266 D28 -1.18225 0.00061 0.00000 0.08241 0.08224 -1.10001 D29 2.98199 0.00041 0.00000 0.09617 0.09392 3.07591 D30 2.26243 0.00186 0.00000 0.02003 0.01917 2.28160 D31 -2.00462 0.00223 0.00000 0.00876 0.00841 -1.99620 D32 0.34636 0.00021 0.00000 0.01122 0.01097 0.35733 D33 0.32899 0.00193 0.00000 0.00953 0.00837 0.33736 D34 2.34513 0.00229 0.00000 -0.00173 -0.00239 2.34275 D35 -1.58708 0.00028 0.00000 0.00072 0.00017 -1.58691 D36 -1.76964 0.00241 0.00000 -0.01131 -0.01199 -1.78163 D37 0.24650 0.00277 0.00000 -0.02258 -0.02275 0.22376 D38 2.59748 0.00076 0.00000 -0.02012 -0.02019 2.57728 D39 1.78048 0.00270 0.00000 0.02847 0.02756 1.80804 D40 -2.54472 0.00190 0.00000 0.00535 0.00089 -2.54383 D41 -2.01031 -0.00171 0.00000 -0.15427 -0.15404 -2.16435 D42 0.04026 0.00074 0.00000 -0.11822 -0.11905 -0.07879 D43 2.12380 0.00073 0.00000 -0.19061 -0.19151 1.93229 D44 2.31694 -0.00323 0.00000 -0.13043 -0.12937 2.18757 D45 -1.91567 -0.00078 0.00000 -0.09438 -0.09439 -2.01006 D46 0.16787 -0.00079 0.00000 -0.16678 -0.16684 0.00102 D47 -2.40004 0.00053 0.00000 0.16018 0.16002 -2.24002 D48 -0.34233 0.00103 0.00000 0.13783 0.13773 -0.20459 D49 -0.29969 0.00171 0.00000 0.02453 0.02464 -0.27505 D50 0.98066 -0.00159 0.00000 -0.05653 -0.05893 0.92174 D51 -1.06594 -0.00079 0.00000 -0.05719 -0.05824 -1.12418 D52 -3.11034 -0.00218 0.00000 -0.02642 -0.02844 -3.13878 D53 -1.97340 0.00296 0.00000 0.11629 0.11678 -1.85662 D54 0.06649 0.00008 0.00000 0.13509 0.13630 0.20279 D55 2.21192 0.00055 0.00000 0.07198 0.07337 2.28529 D56 -0.84755 0.00554 0.00000 0.10078 0.10064 -0.74690 D57 0.14879 -0.00265 0.00000 -0.03956 -0.04059 0.10820 D58 -2.00406 -0.00189 0.00000 -0.03161 -0.03267 -2.03673 D59 2.11219 -0.00106 0.00000 -0.03304 -0.03434 2.07785 D60 0.70312 -0.00174 0.00000 -0.03200 -0.03228 0.67084 D61 3.03000 -0.00353 0.00000 -0.03144 -0.03165 2.99835 D62 -1.21035 -0.00280 0.00000 -0.02780 -0.02774 -1.23809 D63 -1.22985 -0.00159 0.00000 -0.03325 -0.03303 -1.26288 D64 1.09704 -0.00337 0.00000 -0.03269 -0.03240 1.06464 D65 3.13987 -0.00264 0.00000 -0.02904 -0.02849 3.11138 D66 3.04209 -0.00316 0.00000 -0.03130 -0.03162 3.01047 D67 -0.91421 -0.00494 0.00000 -0.03073 -0.03099 -0.94521 D68 1.12862 -0.00421 0.00000 -0.02709 -0.02708 1.10154 D69 0.81326 0.00152 0.00000 -0.00626 -0.00579 0.80747 D70 -1.35911 0.00022 0.00000 -0.03473 -0.03354 -1.39265 D71 2.84071 0.00114 0.00000 -0.03505 -0.03453 2.80617 D72 -1.71487 0.00056 0.00000 -0.06916 -0.06943 -1.78431 D73 0.39948 -0.00077 0.00000 -0.05638 -0.05773 0.34175 D74 2.45875 0.00019 0.00000 -0.06428 -0.06478 2.39397 D75 1.84213 -0.00058 0.00000 -0.05916 -0.05910 1.78303 D76 -0.28477 0.00080 0.00000 -0.05429 -0.05326 -0.33804 D77 -2.33270 -0.00035 0.00000 -0.06056 -0.06029 -2.39299 Item Value Threshold Converged? Maximum Force 0.008259 0.000450 NO RMS Force 0.002121 0.000300 NO Maximum Displacement 0.350303 0.001800 NO RMS Displacement 0.062080 0.001200 NO Predicted change in Energy=-3.004429D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925405 -0.781001 1.431824 2 6 0 1.100790 -1.298441 0.015705 3 6 0 1.206349 1.293098 0.193891 4 6 0 1.029943 0.549799 1.508439 5 1 0 0.755185 -1.441504 2.275932 6 1 0 0.927634 1.120245 2.426870 7 6 0 -0.067756 -0.586318 -0.819831 8 1 0 -0.117408 -0.861586 -1.873589 9 6 0 -0.074968 0.960851 -0.627340 10 1 0 -0.048582 1.493284 -1.581874 11 1 0 1.375751 2.357248 0.367369 12 1 0 0.959485 -2.375439 -0.101576 13 6 0 2.303870 0.688093 -0.777451 14 1 0 1.801859 0.609916 -1.754678 15 1 0 3.180724 1.312423 -0.968045 16 6 0 2.537991 -0.772045 -0.362356 17 1 0 3.170912 -1.371965 -1.028169 18 1 0 3.066430 -0.778172 0.595414 19 6 0 -1.944973 0.087875 0.385776 20 1 0 -1.843124 -0.046051 1.472830 21 8 0 -1.347150 -0.993102 -0.307342 22 8 0 -1.322481 1.281059 -0.038373 23 1 0 -3.007578 0.135021 0.115005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517859 0.000000 3 C 2.431726 2.599801 0.000000 4 C 1.337096 2.376818 1.520411 0.000000 5 H 1.085246 2.290969 3.466481 2.151703 0.000000 6 H 2.145893 3.419611 2.256935 1.085998 2.571980 7 C 2.468647 1.603353 2.486599 2.813635 3.315467 8 H 3.466945 2.290040 3.266415 3.840122 4.279749 9 C 2.876621 2.626845 1.557749 2.439538 3.858685 10 H 3.899153 3.415705 2.183636 3.406378 4.913419 11 H 3.344320 3.682842 1.091424 2.165294 4.296304 12 H 2.212399 1.092541 3.688686 3.339779 2.562521 13 C 2.989866 2.454142 1.585588 2.620555 4.031967 14 H 3.585612 2.695845 2.149021 3.353715 4.642162 15 H 3.902340 3.480014 2.290988 3.367555 4.898034 16 C 2.412384 1.576568 2.519424 2.742510 3.253788 17 H 3.382765 2.319586 3.529235 3.835532 4.093611 18 H 2.298603 2.114352 2.812700 2.596999 2.933599 19 C 3.176198 3.366823 3.379380 3.213078 3.633530 20 H 2.864714 3.515441 3.567673 2.934420 3.056710 21 O 2.869529 2.487972 3.463857 3.365736 3.360682 22 O 3.386231 3.539631 2.539502 2.908825 4.133407 23 H 4.247524 4.352397 4.370874 4.291302 4.616646 6 7 8 9 10 6 H 0.000000 7 C 3.800556 0.000000 8 H 4.849095 1.090250 0.000000 9 C 3.218512 1.559114 2.208216 0.000000 10 H 4.142727 2.214908 2.373867 1.093305 0.000000 11 H 2.443876 3.486794 4.196702 2.245875 2.564118 12 H 4.314378 2.184506 2.567388 3.532329 4.263155 13 C 3.514037 2.692680 3.076623 2.399125 2.613323 14 H 4.302331 2.408397 2.421372 2.217324 2.057749 15 H 4.079068 3.765608 4.052653 3.292296 3.292098 16 C 3.735478 2.652111 3.056630 3.146538 3.648191 17 H 4.814634 3.339104 3.433405 4.017267 4.345271 18 H 3.395978 3.444249 4.029859 3.793114 4.427572 19 C 3.672020 2.330657 3.057155 2.299001 3.072965 20 H 3.153973 2.949596 3.852495 2.924200 3.862791 21 O 4.137246 1.437000 1.995669 2.353461 3.081043 22 O 3.341602 2.381618 3.067759 1.416228 2.012524 23 H 4.669184 3.168091 3.647028 3.135805 3.671503 11 12 13 14 15 11 H 0.000000 12 H 4.774045 0.000000 13 C 2.226678 3.413123 0.000000 14 H 2.781693 3.514923 1.101407 0.000000 15 H 2.476473 4.391468 1.093154 1.735965 0.000000 16 C 3.416983 2.265073 1.535943 2.095296 2.263840 17 H 4.367741 2.599219 2.249103 2.515944 2.685079 18 H 3.569490 2.734278 2.148532 3.008133 2.613055 19 C 4.022138 3.839440 4.445899 4.346587 5.441058 20 H 4.166419 3.969813 4.774965 4.912535 5.748249 21 O 4.369699 2.696991 4.046896 3.818469 5.123828 22 O 2.933131 4.310607 3.748101 3.627345 4.598274 23 H 4.920930 4.699670 5.414226 5.181884 6.391741 16 17 18 19 20 16 C 0.000000 17 H 1.097178 0.000000 18 H 1.093897 1.731915 0.000000 19 C 4.625595 5.504784 5.090004 0.000000 20 H 4.805117 5.757916 5.040792 1.099999 0.000000 21 O 3.891814 4.590862 4.510084 1.416445 2.076514 22 O 4.384455 5.311197 4.889239 1.411059 2.077505 23 H 5.639501 6.461547 6.161030 1.097574 1.797895 21 22 23 21 O 0.000000 22 O 2.290145 0.000000 23 H 2.051355 2.043644 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559871 -0.952819 1.305539 2 6 0 0.828491 -1.267008 -0.154949 3 6 0 0.719094 1.279884 0.355286 4 6 0 0.554379 0.360756 1.555171 5 1 0 0.412082 -1.728411 2.050101 6 1 0 0.372713 0.797578 2.532706 7 6 0 -0.361709 -0.541649 -0.947426 8 1 0 -0.350086 -0.680396 -2.028749 9 6 0 -0.500162 0.962406 -0.560793 10 1 0 -0.481282 1.614987 -1.437775 11 1 0 0.796025 2.322078 0.670118 12 1 0 0.778498 -2.327115 -0.414409 13 6 0 1.896811 0.890232 -0.632257 14 1 0 1.439198 0.902544 -1.634024 15 1 0 2.727191 1.597887 -0.700672 16 6 0 2.231821 -0.589864 -0.395180 17 1 0 2.935041 -1.049002 -1.101206 18 1 0 2.723244 -0.681016 0.577859 19 6 0 -2.330292 -0.172406 0.244339 20 1 0 -2.258320 -0.438645 1.309202 21 8 0 -1.622421 -1.106224 -0.551411 22 8 0 -1.790283 1.109022 0.004712 23 1 0 -3.382504 -0.170054 -0.067931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0702505 1.1643602 1.0651949 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.0839204826 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.68D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997348 -0.070768 0.006688 -0.015622 Ang= -8.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.572933877 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 -0.003087775 -0.000869747 -0.004304962 2 6 -0.009142449 0.007497027 -0.007338173 3 6 -0.001676732 -0.003492167 -0.003049646 4 6 0.005398092 0.005805546 0.001801359 5 1 -0.000694492 0.000414241 0.000403320 6 1 0.000904287 -0.001460018 0.000981436 7 6 -0.007920876 -0.005747896 0.009190266 8 1 0.010384964 -0.002551282 -0.002646637 9 6 0.005048302 0.002985912 -0.001234027 10 1 0.002143070 0.000192625 -0.002396471 11 1 -0.004628082 0.001452252 -0.003173809 12 1 0.003334155 0.000004432 0.003148615 13 6 -0.007217035 -0.009432052 -0.005821912 14 1 0.007169124 0.006529923 -0.001751466 15 1 0.003062312 -0.001963148 0.010746583 16 6 0.002122307 0.004319705 0.010291500 17 1 -0.010744043 0.001683503 -0.008515873 18 1 0.006158539 -0.001220697 -0.002534596 19 6 -0.002095976 -0.002563557 -0.000872330 20 1 0.000728003 0.000541788 -0.000072020 21 8 0.000019253 0.000534861 0.002390225 22 8 0.000958711 -0.002067715 0.004410625 23 1 -0.000223656 -0.000593536 0.000347991 ------------------------------------------------------------------- Cartesian Forces: Max 0.010746583 RMS 0.004709411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009531712 RMS 0.002326061 Search for a saddle point. Step number 27 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 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00018 0.00562 0.00913 0.01275 0.01498 Eigenvalues --- 0.01557 0.02194 0.02512 0.02666 0.02819 Eigenvalues --- 0.03767 0.03864 0.04169 0.04412 0.04752 Eigenvalues --- 0.05308 0.05440 0.06151 0.06562 0.07383 Eigenvalues --- 0.07951 0.08374 0.08579 0.09058 0.09250 Eigenvalues --- 0.09964 0.10700 0.11026 0.11316 0.11552 Eigenvalues --- 0.12504 0.13635 0.14291 0.16166 0.17620 Eigenvalues --- 0.17654 0.20756 0.21952 0.22307 0.23669 Eigenvalues --- 0.24698 0.25930 0.26533 0.27797 0.29685 Eigenvalues --- 0.31471 0.31782 0.32071 0.32925 0.33100 Eigenvalues --- 0.34207 0.34732 0.34955 0.35131 0.35841 Eigenvalues --- 0.35979 0.40184 0.43068 0.44941 0.46535 Eigenvalues --- 0.51847 0.60599 1.15778 Eigenvectors required to have negative eigenvalues: R14 D45 D42 D46 D43 1 0.36134 -0.27132 -0.27087 -0.24369 -0.24325 R17 D48 D47 D44 D41 1 -0.24041 0.22878 0.22192 -0.21155 -0.21110 RFO step: Lambda0=1.494735220D-03 Lambda=-1.17758042D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.08833313 RMS(Int)= 0.00638809 Iteration 2 RMS(Cart)= 0.00637034 RMS(Int)= 0.00188889 Iteration 3 RMS(Cart)= 0.00004964 RMS(Int)= 0.00188860 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00188860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86834 -0.00159 0.00000 -0.00767 -0.00815 2.86018 R2 2.52675 -0.00065 0.00000 0.00887 0.00848 2.53523 R3 2.05082 0.00017 0.00000 -0.00025 -0.00025 2.05056 R4 2.06460 -0.00077 0.00000 -0.00014 -0.00014 2.06447 R5 2.97928 0.00190 0.00000 -0.01206 -0.01244 2.96684 R6 2.87316 -0.00295 0.00000 -0.00896 -0.00881 2.86435 R7 2.94372 -0.00488 0.00000 0.00072 0.00093 2.94465 R8 2.06249 0.00019 0.00000 0.00064 0.00064 2.06314 R9 2.99633 -0.00063 0.00000 -0.00125 -0.00202 2.99431 R10 2.05224 -0.00002 0.00000 0.00040 0.00040 2.05264 R11 2.06027 0.00565 0.00000 0.02705 0.02613 2.08641 R12 2.94630 0.00348 0.00000 0.02546 0.02186 2.96815 R13 2.71554 0.00021 0.00000 0.01306 0.01249 2.72803 R14 6.48819 -0.00784 0.00000 0.05353 0.05683 6.54503 R15 2.06605 0.00364 0.00000 0.01447 0.01678 2.08283 R16 2.67628 0.00190 0.00000 -0.00541 -0.00654 2.66974 R17 3.88858 0.00033 0.00000 -0.19836 -0.20084 3.68774 R18 2.08136 -0.00199 0.00000 -0.00546 -0.00870 2.07266 R19 2.06576 -0.00054 0.00000 0.00053 0.00053 2.06629 R20 2.90251 -0.00694 0.00000 -0.03432 -0.03427 2.86824 R21 2.07337 0.00184 0.00000 -0.02831 -0.02972 2.04365 R22 2.06717 0.00076 0.00000 0.00078 0.00078 2.06794 R23 2.07870 -0.00007 0.00000 -0.00199 -0.00199 2.07671 R24 2.67669 -0.00109 0.00000 0.00283 0.00562 2.68232 R25 2.66651 0.00273 0.00000 0.00674 0.00922 2.67573 R26 2.07411 0.00010 0.00000 0.00166 0.00166 2.07577 A1 1.96462 0.00052 0.00000 -0.01044 -0.01156 1.95306 A2 2.13686 0.00034 0.00000 0.00429 0.00472 2.14158 A3 2.18151 -0.00085 0.00000 0.00661 0.00704 2.18854 A4 2.00563 -0.00104 0.00000 -0.01163 -0.01190 1.99373 A5 1.78773 0.00069 0.00000 0.00299 0.00240 1.79013 A6 2.00567 -0.00236 0.00000 -0.03927 -0.03961 1.96606 A7 1.82978 -0.00311 0.00000 0.02780 0.02849 1.85828 A8 1.93611 0.00048 0.00000 -0.01191 -0.01241 1.92370 A9 2.00803 0.00075 0.00000 -0.01174 -0.01183 1.99619 A10 2.00360 0.00083 0.00000 -0.02669 -0.02581 1.97779 A11 1.73656 0.00132 0.00000 -0.00612 -0.00809 1.72848 A12 1.94117 -0.00029 0.00000 0.02749 0.02879 1.96996 A13 2.03321 -0.00448 0.00000 -0.01054 -0.01100 2.02221 A14 2.16989 0.00041 0.00000 -0.00608 -0.00593 2.16396 A15 2.07754 0.00392 0.00000 0.01741 0.01764 2.09518 A16 1.94945 -0.00301 0.00000 0.01292 0.01604 1.96549 A17 1.80563 0.00214 0.00000 0.00697 0.01007 1.81570 A18 1.80571 0.00184 0.00000 0.01001 0.00240 1.80811 A19 1.32423 0.00163 0.00000 -0.04178 -0.04429 1.27994 A20 1.84724 0.00016 0.00000 0.00992 0.00680 1.85404 A21 1.91405 -0.00173 0.00000 -0.06892 -0.06726 1.84680 A22 2.04551 -0.00070 0.00000 0.02893 0.03114 2.07665 A23 1.95558 0.00207 0.00000 0.02805 0.02954 1.98512 A24 1.85437 -0.00272 0.00000 -0.01453 -0.01609 1.83828 A25 1.84859 0.00303 0.00000 0.02037 0.02005 1.86865 A26 1.45651 0.00098 0.00000 0.11900 0.11946 1.57597 A27 1.82878 0.00046 0.00000 0.02723 0.02778 1.85656 A28 2.03098 -0.00190 0.00000 -0.02300 -0.02284 2.00814 A29 1.87830 0.00211 0.00000 0.02344 0.02212 1.90042 A30 1.82497 0.00154 0.00000 0.00267 0.00327 1.82825 A31 1.81500 -0.00085 0.00000 -0.01165 -0.01451 1.80049 A32 2.05759 -0.00114 0.00000 -0.01356 -0.01137 2.04621 A33 1.88062 -0.00082 0.00000 -0.01488 -0.01580 1.86483 A34 1.81652 -0.00486 0.00000 -0.00486 -0.00519 1.81133 A35 2.08154 0.00200 0.00000 0.01711 0.01434 2.09588 A36 1.80138 0.00439 0.00000 0.01534 0.01510 1.81648 A37 2.03055 -0.00048 0.00000 -0.04577 -0.04433 1.98622 A38 1.89187 0.00074 0.00000 0.02473 0.02492 1.91679 A39 1.82305 -0.00094 0.00000 0.00336 0.00422 1.82727 A40 1.06519 0.00017 0.00000 0.04768 0.04442 1.10961 A41 1.93006 -0.00019 0.00000 -0.01155 -0.01186 1.91820 A42 1.93816 -0.00106 0.00000 0.00478 0.00467 1.94283 A43 1.91629 0.00013 0.00000 -0.00181 -0.00180 1.91449 A44 1.88814 0.00034 0.00000 0.00512 0.00424 1.89239 A45 1.89724 -0.00002 0.00000 0.01234 0.01313 1.91036 A46 1.89296 0.00084 0.00000 -0.00854 -0.00798 1.88498 A47 1.91160 -0.00031 0.00000 0.00818 0.00217 1.91378 A48 1.89908 0.00109 0.00000 0.00487 -0.00228 1.89680 D1 -3.07665 -0.00130 0.00000 0.00631 0.00662 -3.07003 D2 1.01940 0.00179 0.00000 0.06039 0.06087 1.08027 D3 0.08549 -0.00138 0.00000 -0.01676 -0.01685 0.06864 D4 -2.10164 0.00171 0.00000 0.03732 0.03739 -2.06425 D5 0.06769 0.00163 0.00000 -0.05375 -0.05402 0.01367 D6 3.13159 -0.00039 0.00000 -0.04093 -0.04161 3.08998 D7 -3.09508 0.00173 0.00000 -0.03002 -0.02982 -3.12491 D8 -0.03119 -0.00029 0.00000 -0.01721 -0.01742 -0.04860 D9 -1.42041 -0.00193 0.00000 0.01332 0.01354 -1.40688 D10 2.56459 0.00182 0.00000 0.06867 0.06920 2.63379 D11 0.55436 -0.00124 0.00000 0.04431 0.04466 0.59901 D12 2.67567 0.00030 0.00000 0.04928 0.04909 2.72476 D13 0.37748 0.00405 0.00000 0.10463 0.10476 0.48224 D14 -1.63275 0.00098 0.00000 0.08027 0.08021 -1.55253 D15 1.06250 -0.00264 0.00000 0.00759 0.00598 1.06848 D16 -2.00571 -0.00059 0.00000 -0.00349 -0.00487 -2.01057 D17 -3.04838 -0.00336 0.00000 -0.01396 -0.01459 -3.06297 D18 0.16659 -0.00131 0.00000 -0.02504 -0.02543 0.14116 D19 -0.82586 -0.00272 0.00000 0.00382 0.00444 -0.82143 D20 2.38911 -0.00067 0.00000 -0.00726 -0.00641 2.38270 D21 -1.06845 0.00097 0.00000 0.09800 0.09852 -0.96993 D22 3.10206 -0.00065 0.00000 0.09632 0.09564 -3.08549 D23 0.99479 -0.00279 0.00000 0.10409 0.10207 1.09687 D24 3.08590 0.00209 0.00000 0.10924 0.10978 -3.08750 D25 0.97323 0.00047 0.00000 0.10756 0.10690 1.08013 D26 -1.13403 -0.00168 0.00000 0.11533 0.11334 -1.02070 D27 1.01266 0.00125 0.00000 0.09224 0.09201 1.10467 D28 -1.10001 -0.00037 0.00000 0.09055 0.08912 -1.01089 D29 3.07591 -0.00251 0.00000 0.09832 0.09556 -3.11172 D30 2.28160 0.00135 0.00000 0.07223 0.07081 2.35241 D31 -1.99620 0.00257 0.00000 0.08175 0.08106 -1.91514 D32 0.35733 0.00126 0.00000 0.06410 0.06531 0.42264 D33 0.33736 0.00395 0.00000 0.04766 0.04663 0.38399 D34 2.34275 0.00517 0.00000 0.05717 0.05688 2.39963 D35 -1.58691 0.00386 0.00000 0.03952 0.04113 -1.54578 D36 -1.78163 0.00239 0.00000 0.07003 0.06881 -1.71282 D37 0.22376 0.00360 0.00000 0.07955 0.07906 0.30282 D38 2.57728 0.00230 0.00000 0.06190 0.06331 2.64059 D39 1.80804 -0.00335 0.00000 -0.05535 -0.05639 1.75164 D40 -2.54383 -0.00136 0.00000 -0.03501 -0.04155 -2.58539 D41 -2.16435 0.00076 0.00000 -0.14890 -0.14735 -2.31170 D42 -0.07879 -0.00009 0.00000 -0.21074 -0.20867 -0.28747 D43 1.93229 0.00300 0.00000 -0.18051 -0.17891 1.75338 D44 2.18757 -0.00143 0.00000 -0.16731 -0.16694 2.02063 D45 -2.01006 -0.00228 0.00000 -0.22915 -0.22827 -2.23832 D46 0.00102 0.00081 0.00000 -0.19892 -0.19850 -0.19748 D47 -2.24002 0.00140 0.00000 0.16190 0.16040 -2.07962 D48 -0.20459 -0.00038 0.00000 0.18267 0.18304 -0.02155 D49 -0.27505 -0.00046 0.00000 0.11298 0.11368 -0.16137 D50 0.92174 -0.00094 0.00000 -0.04337 -0.04092 0.88082 D51 -1.12418 -0.00130 0.00000 -0.02872 -0.02348 -1.14767 D52 -3.13878 -0.00088 0.00000 -0.03755 -0.03198 3.11243 D53 -1.85662 0.00106 0.00000 0.12630 0.12870 -1.72792 D54 0.20279 -0.00116 0.00000 0.14570 0.14425 0.34703 D55 2.28529 0.00138 0.00000 0.18094 0.18029 2.46558 D56 -0.74690 0.00285 0.00000 0.05015 0.05260 -0.69430 D57 0.10820 -0.00273 0.00000 -0.04565 -0.04801 0.06019 D58 -2.03673 -0.00152 0.00000 -0.03378 -0.03701 -2.07374 D59 2.07785 -0.00056 0.00000 -0.01398 -0.01874 2.05911 D60 0.67084 0.00048 0.00000 -0.06526 -0.06631 0.60453 D61 2.99835 -0.00162 0.00000 -0.08329 -0.08570 2.91265 D62 -1.23809 -0.00258 0.00000 -0.08978 -0.09070 -1.32879 D63 -1.26288 -0.00048 0.00000 -0.09973 -0.09964 -1.36251 D64 1.06464 -0.00258 0.00000 -0.11776 -0.11902 0.94562 D65 3.11138 -0.00354 0.00000 -0.12425 -0.12402 2.98736 D66 3.01047 -0.00121 0.00000 -0.08778 -0.08795 2.92252 D67 -0.94521 -0.00331 0.00000 -0.10581 -0.10733 -1.05254 D68 1.10154 -0.00428 0.00000 -0.11230 -0.11234 0.98921 D69 0.80747 -0.00953 0.00000 -0.10614 -0.10542 0.70205 D70 -1.39265 -0.00360 0.00000 -0.06792 -0.06619 -1.45884 D71 2.80617 -0.00358 0.00000 -0.07504 -0.07492 2.73126 D72 -1.78431 0.00076 0.00000 -0.10642 -0.10639 -1.89070 D73 0.34175 -0.00045 0.00000 -0.10436 -0.10526 0.23650 D74 2.39397 0.00073 0.00000 -0.10493 -0.10513 2.28884 D75 1.78303 -0.00006 0.00000 -0.04473 -0.04445 1.73858 D76 -0.33804 0.00062 0.00000 -0.03674 -0.03543 -0.37347 D77 -2.39299 0.00000 0.00000 -0.04953 -0.04897 -2.44196 Item Value Threshold Converged? Maximum Force 0.009532 0.000450 NO RMS Force 0.002326 0.000300 NO Maximum Displacement 0.464831 0.001800 NO RMS Displacement 0.088683 0.001200 NO Predicted change in Energy=-5.584459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965542 -0.817799 1.415277 2 6 0 1.117044 -1.282678 -0.017115 3 6 0 1.170309 1.274465 0.210279 4 6 0 1.005582 0.519527 1.514284 5 1 0 0.838093 -1.505877 2.244598 6 1 0 0.869762 1.063848 2.444401 7 6 0 -0.099195 -0.646570 -0.770109 8 1 0 -0.246513 -0.999813 -1.805728 9 6 0 -0.069330 0.920298 -0.664921 10 1 0 0.090242 1.426879 -1.630700 11 1 0 1.271356 2.344191 0.403735 12 1 0 1.019291 -2.362523 -0.150789 13 6 0 2.310768 0.708851 -0.733191 14 1 0 1.885017 0.669014 -1.743204 15 1 0 3.192852 1.348032 -0.827900 16 6 0 2.544833 -0.753072 -0.398932 17 1 0 3.139587 -1.278890 -1.133318 18 1 0 3.116256 -0.834306 0.530794 19 6 0 -1.964573 0.160548 0.390017 20 1 0 -1.885196 0.199926 1.485386 21 8 0 -1.325100 -1.008453 -0.099132 22 8 0 -1.355504 1.288650 -0.211064 23 1 0 -3.022816 0.149036 0.095763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513544 0.000000 3 C 2.423121 2.567786 0.000000 4 C 1.341584 2.367604 1.515748 0.000000 5 H 1.085112 2.289756 3.461087 2.159554 0.000000 6 H 2.146827 3.409750 2.264065 1.086210 2.577676 7 C 2.436985 1.565526 2.502634 2.792627 3.271907 8 H 3.446314 2.266812 3.353209 3.859872 4.223460 9 C 2.901580 2.584616 1.558241 2.462719 3.895516 10 H 3.883646 3.316576 2.139855 3.398832 4.917141 11 H 3.333905 3.654464 1.091765 2.152523 4.289467 12 H 2.200369 1.092470 3.657985 3.328493 2.550403 13 C 2.959090 2.429800 1.584520 2.605858 3.992622 14 H 3.609993 2.716296 2.166443 3.377421 4.661413 15 H 3.831916 3.447750 2.274623 3.310044 4.809359 16 C 2.406181 1.569983 2.524156 2.765718 3.235418 17 H 3.381482 2.310109 3.493270 3.846827 4.093742 18 H 2.325544 2.120870 2.887274 2.693522 2.928850 19 C 3.254826 3.427101 3.331757 3.196039 3.751183 20 H 3.027769 3.670023 3.480896 2.908536 3.301889 21 O 2.752603 2.458860 3.396250 3.220235 3.227988 22 O 3.531199 3.572511 2.560754 3.023756 4.318741 23 H 4.310787 4.381893 4.343040 4.286893 4.718352 6 7 8 9 10 6 H 0.000000 7 C 3.767955 0.000000 8 H 4.854726 1.104079 0.000000 9 C 3.251213 1.570680 2.240460 0.000000 10 H 4.164840 2.252930 2.456191 1.102187 0.000000 11 H 2.442310 3.492989 4.285793 2.228662 2.524959 12 H 4.300859 2.139874 2.489590 3.496619 4.172869 13 C 3.507081 2.765222 3.257231 2.390447 2.500364 14 H 4.326970 2.571921 2.707825 2.246176 1.951469 15 H 4.023116 3.849592 4.277588 3.294139 3.205760 16 C 3.767175 2.672078 3.135533 3.115247 3.506345 17 H 4.841550 3.319859 3.463479 3.918287 4.106955 18 H 3.508791 3.473718 4.098163 3.828358 4.352214 19 C 3.615232 2.340292 3.019845 2.298274 3.147882 20 H 3.042346 2.998935 3.867310 2.905190 3.888156 21 O 3.947330 1.443610 2.018885 2.370055 3.206203 22 O 3.471864 2.374009 3.001646 1.412768 2.030925 23 H 4.637364 3.151235 3.555753 3.145881 3.782154 11 12 13 14 15 11 H 0.000000 12 H 4.745966 0.000000 13 C 2.246623 3.382373 0.000000 14 H 2.791441 3.532065 1.096802 0.000000 15 H 2.490262 4.353282 1.093432 1.734727 0.000000 16 C 3.443698 2.231409 1.517806 2.065128 2.240218 17 H 4.356551 2.575904 2.190470 2.395879 2.645154 18 H 3.677315 2.682772 2.151233 2.991151 2.571869 19 C 3.903809 3.944845 4.454299 4.430408 5.430698 20 H 3.966316 4.204671 4.773594 4.985814 5.697018 21 O 4.270209 2.707830 4.070713 3.977653 5.147428 22 O 2.896988 4.355955 3.748377 3.637633 4.590376 23 H 4.832543 4.765222 5.426571 5.266783 6.397286 16 17 18 19 20 16 C 0.000000 17 H 1.081453 0.000000 18 H 1.094309 1.722634 0.000000 19 C 4.668178 5.517697 5.179225 0.000000 20 H 4.907547 5.856019 5.195710 1.098946 0.000000 21 O 3.889921 4.590872 4.489184 1.419421 2.069924 22 O 4.406422 5.258199 5.005390 1.415937 2.084186 23 H 5.661911 6.443976 6.232529 1.098451 1.796613 21 22 23 21 O 0.000000 22 O 2.300029 0.000000 23 H 2.063977 2.042741 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615096 -1.100483 1.177445 2 6 0 0.866593 -1.202323 -0.311579 3 6 0 0.666592 1.225521 0.500269 4 6 0 0.523405 0.174910 1.583415 5 1 0 0.521311 -1.971959 1.817135 6 1 0 0.299717 0.472734 2.603766 7 6 0 -0.374179 -0.511454 -0.970408 8 1 0 -0.446193 -0.623163 -2.066458 9 6 0 -0.498139 0.983960 -0.506291 10 1 0 -0.349706 1.714320 -1.318301 11 1 0 0.657396 2.224699 0.940167 12 1 0 0.877675 -2.225037 -0.695535 13 6 0 1.892108 0.994229 -0.477135 14 1 0 1.512232 1.156776 -1.493131 15 1 0 2.712215 1.709272 -0.368823 16 6 0 2.251258 -0.480471 -0.474301 17 1 0 2.921948 -0.767868 -1.272497 18 1 0 2.790745 -0.729278 0.444699 19 6 0 -2.352323 -0.157667 0.229070 20 1 0 -2.320289 -0.369634 1.306904 21 8 0 -1.585438 -1.121752 -0.476042 22 8 0 -1.830475 1.126771 -0.058630 23 1 0 -3.392217 -0.188353 -0.123455 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0893411 1.1639811 1.0543193 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.1644875714 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.64D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999010 -0.043680 0.001904 -0.008248 Ang= -5.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.575192659 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0092 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 -0.004103211 0.006671261 -0.001949546 2 6 -0.002996831 -0.014677786 0.000598309 3 6 -0.004916136 -0.003219460 -0.001530121 4 6 0.005610488 -0.002365900 0.003682175 5 1 -0.001141456 0.000613594 0.000127285 6 1 0.002451148 -0.000444474 0.000532616 7 6 -0.008012673 0.007387345 -0.005063327 8 1 0.010344575 0.002155480 0.003478075 9 6 0.004078963 0.000522743 -0.008344020 10 1 -0.006096278 -0.004481220 0.001484558 11 1 -0.001560852 0.001225560 -0.005214878 12 1 0.003235538 -0.001780670 0.004973681 13 6 -0.002021888 0.003368404 -0.004007798 14 1 0.002883871 0.008069467 -0.002455477 15 1 0.002540828 -0.002254254 0.008884708 16 6 -0.002808774 0.006613108 0.015808902 17 1 -0.005708833 -0.005896460 -0.013202154 18 1 0.003791407 -0.001014444 -0.001591665 19 6 0.000065668 -0.001127754 -0.002573230 20 1 0.001249549 0.000672143 0.000504610 21 8 0.002472646 0.003270011 -0.000491473 22 8 0.000107776 -0.002790171 0.006200363 23 1 0.000534476 -0.000516522 0.000148409 ------------------------------------------------------------------- Cartesian Forces: Max 0.015808902 RMS 0.004972203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009913428 RMS 0.002600341 Search for a saddle point. Step number 28 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 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00201 0.00473 0.00822 0.01287 0.01498 Eigenvalues --- 0.01570 0.02194 0.02525 0.02669 0.02830 Eigenvalues --- 0.03791 0.03858 0.04170 0.04419 0.04760 Eigenvalues --- 0.05332 0.05531 0.06262 0.06654 0.07409 Eigenvalues --- 0.07951 0.08345 0.08527 0.09069 0.09277 Eigenvalues --- 0.09992 0.10793 0.11055 0.11352 0.11633 Eigenvalues --- 0.12577 0.13765 0.14378 0.16200 0.17602 Eigenvalues --- 0.17787 0.20834 0.22024 0.22428 0.23950 Eigenvalues --- 0.24839 0.26098 0.26869 0.27897 0.29783 Eigenvalues --- 0.31376 0.31655 0.32091 0.32986 0.33376 Eigenvalues --- 0.34280 0.34749 0.34957 0.35117 0.35842 Eigenvalues --- 0.35987 0.40332 0.43161 0.45008 0.46883 Eigenvalues --- 0.52443 0.61391 1.17647 Eigenvectors required to have negative eigenvalues: D46 R17 D43 D45 D42 1 0.21278 0.21086 0.20482 0.19885 0.19089 D47 D54 D67 D44 D48 1 -0.18492 -0.18251 0.17439 0.16856 -0.16564 RFO step: Lambda0=5.987060622D-03 Lambda=-1.15358344D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.06800497 RMS(Int)= 0.00415434 Iteration 2 RMS(Cart)= 0.00420325 RMS(Int)= 0.00117267 Iteration 3 RMS(Cart)= 0.00002364 RMS(Int)= 0.00117259 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00117259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86018 0.00001 0.00000 0.00527 0.00525 2.86544 R2 2.53523 -0.00073 0.00000 0.00245 0.00239 2.53762 R3 2.05056 -0.00016 0.00000 0.00035 0.00035 2.05091 R4 2.06447 0.00086 0.00000 0.00015 0.00015 2.06461 R5 2.96684 0.00418 0.00000 0.01058 0.01025 2.97709 R6 2.86435 0.00451 0.00000 0.00036 0.00032 2.86466 R7 2.94465 -0.00084 0.00000 0.00142 0.00108 2.94572 R8 2.06314 0.00013 0.00000 -0.00042 -0.00042 2.06272 R9 2.99431 -0.00255 0.00000 -0.00206 -0.00211 2.99220 R10 2.05264 -0.00007 0.00000 -0.00060 -0.00060 2.05204 R11 2.08641 -0.00462 0.00000 -0.00369 -0.00379 2.08262 R12 2.96815 -0.00565 0.00000 0.00436 0.00199 2.97014 R13 2.72803 -0.00318 0.00000 -0.01295 -0.01318 2.71484 R14 6.54503 -0.00362 0.00000 -0.19103 -0.19030 6.35473 R15 2.08283 -0.00369 0.00000 -0.00073 0.00053 2.08336 R16 2.66974 0.00029 0.00000 0.01141 0.01046 2.68020 R17 3.68774 0.00091 0.00000 0.17656 0.17593 3.86367 R18 2.07266 0.00215 0.00000 -0.00036 -0.00107 2.07158 R19 2.06629 -0.00004 0.00000 -0.00014 -0.00014 2.06614 R20 2.86824 0.00674 0.00000 -0.00439 -0.00433 2.86391 R21 2.04365 0.00991 0.00000 0.00650 0.00615 2.04980 R22 2.06794 0.00070 0.00000 -0.00086 -0.00086 2.06708 R23 2.07671 0.00061 0.00000 0.00065 0.00065 2.07735 R24 2.68232 -0.00299 0.00000 -0.00814 -0.00606 2.67625 R25 2.67573 -0.00290 0.00000 -0.00420 -0.00250 2.67323 R26 2.07577 -0.00055 0.00000 -0.00029 -0.00029 2.07548 A1 1.95306 0.00253 0.00000 0.00604 0.00580 1.95886 A2 2.14158 -0.00065 0.00000 -0.00229 -0.00221 2.13937 A3 2.18854 -0.00187 0.00000 -0.00371 -0.00363 2.18492 A4 1.99373 0.00164 0.00000 0.00527 0.00538 1.99911 A5 1.79013 -0.00411 0.00000 0.00118 0.00100 1.79113 A6 1.96606 0.00250 0.00000 0.00235 0.00223 1.96829 A7 1.85828 0.00341 0.00000 -0.02219 -0.02188 1.83640 A8 1.92370 0.00068 0.00000 0.01138 0.01117 1.93488 A9 1.99619 -0.00311 0.00000 0.00794 0.00774 2.00393 A10 1.97779 -0.00206 0.00000 0.00352 0.00381 1.98160 A11 1.72848 0.00072 0.00000 0.00698 0.00609 1.73457 A12 1.96996 0.00041 0.00000 -0.00922 -0.00855 1.96141 A13 2.02221 0.00395 0.00000 -0.00281 -0.00326 2.01895 A14 2.16396 -0.00249 0.00000 0.00244 0.00239 2.16635 A15 2.09518 -0.00141 0.00000 -0.00140 -0.00136 2.09381 A16 1.96549 0.00095 0.00000 0.00230 0.00427 1.96976 A17 1.81570 0.00256 0.00000 -0.00624 -0.00435 1.81134 A18 1.80811 -0.00072 0.00000 0.01476 0.00923 1.81734 A19 1.27994 0.00205 0.00000 0.07720 0.07731 1.35724 A20 1.85404 -0.00083 0.00000 0.00157 0.00089 1.85493 A21 1.84680 0.00242 0.00000 0.02462 0.02419 1.87098 A22 2.07665 -0.00223 0.00000 -0.02836 -0.02624 2.05041 A23 1.98512 -0.00110 0.00000 0.00078 0.00212 1.98724 A24 1.83828 0.00106 0.00000 0.00145 -0.00138 1.83690 A25 1.86865 0.00049 0.00000 -0.00071 -0.00030 1.86834 A26 1.57597 -0.00148 0.00000 -0.08633 -0.08592 1.49005 A27 1.85656 -0.00166 0.00000 -0.00630 -0.00625 1.85031 A28 2.00814 0.00081 0.00000 0.00376 0.00363 2.01178 A29 1.90042 -0.00120 0.00000 -0.00398 -0.00424 1.89618 A30 1.82825 0.00083 0.00000 -0.00340 -0.00279 1.82546 A31 1.80049 0.00296 0.00000 0.00630 0.00510 1.80558 A32 2.04621 -0.00140 0.00000 0.00293 0.00370 2.04991 A33 1.86483 0.00094 0.00000 -0.00811 -0.00895 1.85587 A34 1.81133 0.00618 0.00000 -0.00483 -0.00537 1.80597 A35 2.09588 -0.00440 0.00000 0.00774 0.00704 2.10292 A36 1.81648 -0.00217 0.00000 0.00122 0.00113 1.81761 A37 1.98622 -0.00084 0.00000 -0.00029 0.00062 1.98684 A38 1.91679 -0.00122 0.00000 -0.00578 -0.00544 1.91135 A39 1.82727 0.00214 0.00000 0.00106 0.00109 1.82836 A40 1.10961 0.00078 0.00000 -0.00417 -0.00540 1.10421 A41 1.91820 -0.00009 0.00000 0.01161 0.01116 1.92936 A42 1.94283 -0.00080 0.00000 -0.00991 -0.01001 1.93282 A43 1.91449 0.00060 0.00000 -0.00050 -0.00048 1.91402 A44 1.89239 -0.00059 0.00000 -0.00027 -0.00098 1.89141 A45 1.91036 0.00021 0.00000 -0.01242 -0.01156 1.89880 A46 1.88498 0.00068 0.00000 0.01126 0.01175 1.89673 A47 1.91378 0.00154 0.00000 0.00240 -0.00204 1.91174 A48 1.89680 -0.00105 0.00000 0.02168 0.01597 1.91276 D1 -3.07003 -0.00342 0.00000 -0.02689 -0.02663 -3.09666 D2 1.08027 -0.00461 0.00000 -0.03346 -0.03301 1.04725 D3 0.06864 -0.00172 0.00000 -0.01414 -0.01423 0.05442 D4 -2.06425 -0.00292 0.00000 -0.02071 -0.02061 -2.08486 D5 0.01367 0.00004 0.00000 0.03373 0.03352 0.04720 D6 3.08998 0.00087 0.00000 0.00214 0.00160 3.09158 D7 -3.12491 -0.00171 0.00000 0.02056 0.02073 -3.10417 D8 -0.04860 -0.00088 0.00000 -0.01102 -0.01119 -0.05979 D9 -1.40688 0.00444 0.00000 -0.01135 -0.01131 -1.41819 D10 2.63379 0.00324 0.00000 -0.01242 -0.01259 2.62120 D11 0.59901 0.00468 0.00000 -0.01913 -0.01893 0.58008 D12 2.72476 0.00376 0.00000 -0.01977 -0.01970 2.70506 D13 0.48224 0.00256 0.00000 -0.02084 -0.02098 0.46126 D14 -1.55253 0.00399 0.00000 -0.02756 -0.02733 -1.57986 D15 1.06848 -0.00034 0.00000 -0.00661 -0.00757 1.06091 D16 -2.01057 -0.00108 0.00000 0.02348 0.02277 -1.98780 D17 -3.06297 -0.00029 0.00000 -0.00963 -0.01027 -3.07324 D18 0.14116 -0.00104 0.00000 0.02047 0.02008 0.16123 D19 -0.82143 -0.00172 0.00000 -0.00582 -0.00570 -0.82713 D20 2.38270 -0.00246 0.00000 0.02427 0.02464 2.40734 D21 -0.96993 0.00022 0.00000 -0.07554 -0.07465 -1.04459 D22 -3.08549 0.00068 0.00000 -0.08985 -0.09030 3.10740 D23 1.09687 -0.00046 0.00000 -0.09030 -0.09188 1.00498 D24 -3.08750 -0.00171 0.00000 -0.07668 -0.07592 3.11976 D25 1.08013 -0.00124 0.00000 -0.09099 -0.09157 0.98856 D26 -1.02070 -0.00239 0.00000 -0.09144 -0.09315 -1.11385 D27 1.10467 -0.00172 0.00000 -0.07150 -0.07115 1.03352 D28 -1.01089 -0.00125 0.00000 -0.08581 -0.08680 -1.09769 D29 -3.11172 -0.00240 0.00000 -0.08626 -0.08838 3.08308 D30 2.35241 0.00364 0.00000 -0.03311 -0.03425 2.31815 D31 -1.91514 0.00401 0.00000 -0.03937 -0.03982 -1.95496 D32 0.42264 0.00157 0.00000 -0.03557 -0.03528 0.38736 D33 0.38399 0.00042 0.00000 -0.01422 -0.01514 0.36884 D34 2.39963 0.00080 0.00000 -0.02049 -0.02071 2.37892 D35 -1.54578 -0.00165 0.00000 -0.01668 -0.01616 -1.56195 D36 -1.71282 0.00224 0.00000 -0.01842 -0.01942 -1.73224 D37 0.30282 0.00261 0.00000 -0.02469 -0.02498 0.27784 D38 2.64059 0.00017 0.00000 -0.02088 -0.02044 2.62015 D39 1.75164 0.00409 0.00000 0.00326 0.00277 1.75441 D40 -2.58539 0.00506 0.00000 0.01806 0.01301 -2.57238 D41 -2.31170 0.00101 0.00000 0.15353 0.15357 -2.15813 D42 -0.28747 0.00283 0.00000 0.18493 0.18491 -0.10256 D43 1.75338 0.00352 0.00000 0.18540 0.18479 1.93817 D44 2.02063 -0.00199 0.00000 0.15177 0.15172 2.17235 D45 -2.23832 -0.00016 0.00000 0.18316 0.18306 -2.05527 D46 -0.19748 0.00052 0.00000 0.18364 0.18294 -0.01454 D47 -2.07962 -0.00207 0.00000 -0.15767 -0.15866 -2.23829 D48 -0.02155 -0.00028 0.00000 -0.15158 -0.15191 -0.17345 D49 -0.16137 0.00098 0.00000 -0.04859 -0.04851 -0.20988 D50 0.88082 -0.00072 0.00000 0.04313 0.04276 0.92358 D51 -1.14767 -0.00064 0.00000 0.02530 0.02494 -1.12272 D52 3.11243 -0.00164 0.00000 0.02354 0.02565 3.13808 D53 -1.72792 0.00107 0.00000 -0.13476 -0.13352 -1.86144 D54 0.34703 -0.00057 0.00000 -0.14913 -0.14921 0.19782 D55 2.46558 -0.00104 0.00000 -0.14781 -0.14763 2.31795 D56 -0.69430 0.00198 0.00000 -0.05302 -0.05186 -0.74616 D57 0.06019 -0.00150 0.00000 0.03079 0.02952 0.08971 D58 -2.07374 -0.00204 0.00000 0.03132 0.02983 -2.04391 D59 2.05911 -0.00221 0.00000 0.02660 0.02453 2.08364 D60 0.60453 -0.00178 0.00000 0.03990 0.03961 0.64413 D61 2.91265 -0.00313 0.00000 0.04591 0.04493 2.95758 D62 -1.32879 -0.00179 0.00000 0.04313 0.04300 -1.28578 D63 -1.36251 -0.00082 0.00000 0.04563 0.04597 -1.31655 D64 0.94562 -0.00217 0.00000 0.05164 0.05129 0.99690 D65 2.98736 -0.00082 0.00000 0.04887 0.04936 3.03672 D66 2.92252 -0.00313 0.00000 0.04413 0.04411 2.96663 D67 -1.05254 -0.00448 0.00000 0.05014 0.04943 -1.00311 D68 0.98921 -0.00314 0.00000 0.04736 0.04751 1.03671 D69 0.70205 0.00899 0.00000 0.04138 0.04269 0.74474 D70 -1.45884 0.00476 0.00000 0.04169 0.04352 -1.41532 D71 2.73126 0.00530 0.00000 0.04824 0.04913 2.78038 D72 -1.89070 0.00149 0.00000 0.07409 0.07421 -1.81648 D73 0.23650 0.00007 0.00000 0.06889 0.06815 0.30465 D74 2.28884 0.00067 0.00000 0.07528 0.07519 2.36403 D75 1.73858 -0.00011 0.00000 0.06480 0.06525 1.80382 D76 -0.37347 0.00088 0.00000 0.05675 0.05829 -0.31518 D77 -2.44196 0.00058 0.00000 0.06542 0.06608 -2.37589 Item Value Threshold Converged? Maximum Force 0.009913 0.000450 NO RMS Force 0.002600 0.000300 NO Maximum Displacement 0.387536 0.001800 NO RMS Displacement 0.067458 0.001200 NO Predicted change in Energy=-1.674666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942296 -0.776363 1.432019 2 6 0 1.092653 -1.273261 0.007336 3 6 0 1.209037 1.291465 0.199832 4 6 0 1.039027 0.560310 1.516839 5 1 0 0.784683 -1.446478 2.271049 6 1 0 0.915888 1.122764 2.437513 7 6 0 -0.083366 -0.613648 -0.787125 8 1 0 -0.122170 -0.934945 -1.840609 9 6 0 -0.068258 0.949705 -0.625760 10 1 0 0.004928 1.495902 -1.580612 11 1 0 1.348299 2.361499 0.364463 12 1 0 0.976032 -2.353066 -0.111325 13 6 0 2.308990 0.681260 -0.761897 14 1 0 1.842975 0.617018 -1.752065 15 1 0 3.193936 1.305107 -0.913922 16 6 0 2.533195 -0.768899 -0.383001 17 1 0 3.134680 -1.320689 -1.097376 18 1 0 3.096683 -0.818994 0.553207 19 6 0 -1.970252 0.097070 0.381098 20 1 0 -1.899913 -0.005149 1.473362 21 8 0 -1.361005 -1.008023 -0.261744 22 8 0 -1.324158 1.277822 -0.054236 23 1 0 -3.025873 0.142877 0.081385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516323 0.000000 3 C 2.421849 2.574572 0.000000 4 C 1.342850 2.375596 1.515915 0.000000 5 H 1.085296 2.291123 3.459241 2.158870 0.000000 6 H 2.149046 3.417300 2.263098 1.085891 2.577970 7 C 2.450115 1.565017 2.504765 2.818899 3.286266 8 H 3.445045 2.237221 3.300366 3.854429 4.241436 9 C 2.869667 2.586523 1.558810 2.443039 3.854959 10 H 3.888161 3.372386 2.159087 3.396895 4.909268 11 H 3.339266 3.661199 1.091545 2.160533 4.295745 12 H 2.206590 1.092547 3.665203 3.338060 2.556212 13 C 2.967455 2.427210 1.583405 2.611527 4.006188 14 H 3.590421 2.689168 2.160245 3.366791 4.643645 15 H 3.860808 3.451389 2.276062 3.332710 4.849718 16 C 2.413569 1.575406 2.517576 2.758392 3.249676 17 H 3.391265 2.322178 3.494882 3.842401 4.109087 18 H 2.327125 2.126139 2.853440 2.658010 2.947891 19 C 3.217182 3.376225 3.401076 3.249655 3.680234 20 H 2.945274 3.565500 3.601202 2.993159 3.149729 21 O 2.868396 2.482578 3.479341 3.373896 3.348322 22 O 3.400801 3.514653 2.545941 2.927070 4.156437 23 H 4.291338 4.355822 4.389504 4.331072 4.673437 6 7 8 9 10 6 H 0.000000 7 C 3.796305 0.000000 8 H 4.859430 1.102074 0.000000 9 C 3.222133 1.571731 2.242915 0.000000 10 H 4.136957 2.255575 2.448013 1.102465 0.000000 11 H 2.453361 3.496759 4.229795 2.231668 2.517384 12 H 4.310636 2.145834 2.491494 3.501925 4.232777 13 C 3.517369 2.720439 3.112278 2.396227 2.577331 14 H 4.320629 2.481216 2.505638 2.243224 2.044566 15 H 4.056460 3.799791 4.107693 3.294125 3.263533 16 C 3.761565 2.652133 3.033670 3.127314 3.599406 17 H 4.836211 3.309378 3.362777 3.954229 4.238165 18 H 3.475184 3.457075 4.013081 3.812495 4.412582 19 C 3.689268 2.330280 3.068623 2.314806 3.115505 20 H 3.182847 2.963092 3.873925 2.944999 3.899786 21 O 4.124377 1.436634 2.008200 2.374110 3.142423 22 O 3.354201 2.377887 3.087432 1.418303 2.035645 23 H 4.695636 3.159903 3.645168 3.146189 3.711962 11 12 13 14 15 11 H 0.000000 12 H 4.753112 0.000000 13 C 2.239379 3.377448 0.000000 14 H 2.787043 3.502144 1.096234 0.000000 15 H 2.481251 4.352642 1.093356 1.732353 0.000000 16 C 3.429588 2.237889 1.515517 2.066761 2.240526 17 H 4.345876 2.588023 2.191372 2.419055 2.632864 18 H 3.634283 2.700396 2.144929 2.991353 2.583356 19 C 4.017548 3.863449 4.467620 4.400162 5.459420 20 H 4.169120 4.036707 4.814811 4.979927 5.776088 21 O 4.368768 2.700649 4.070957 3.889382 5.150086 22 O 2.914050 4.298543 3.749190 3.653767 4.599236 23 H 4.912819 4.720393 5.427867 5.224177 6.405266 16 17 18 19 20 16 C 0.000000 17 H 1.084706 0.000000 18 H 1.093853 1.725562 0.000000 19 C 4.649170 5.500569 5.151954 0.000000 20 H 4.866400 5.804004 5.145387 1.099289 0.000000 21 O 3.903418 4.583364 4.535511 1.416213 2.075276 22 O 4.379078 5.265133 4.930462 1.414612 2.076310 23 H 5.652453 6.440800 6.215585 1.098299 1.796467 21 22 23 21 O 0.000000 22 O 2.295539 0.000000 23 H 2.052825 2.049958 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568696 -0.923560 1.322601 2 6 0 0.812732 -1.248251 -0.138310 3 6 0 0.731767 1.281324 0.334044 4 6 0 0.563071 0.398993 1.555122 5 1 0 0.427164 -1.691639 2.076186 6 1 0 0.361687 0.846314 2.523888 7 6 0 -0.375671 -0.587401 -0.913072 8 1 0 -0.348075 -0.792086 -1.995619 9 6 0 -0.482440 0.945807 -0.584116 10 1 0 -0.411216 1.598021 -1.470103 11 1 0 0.784965 2.333613 0.619221 12 1 0 0.780958 -2.313754 -0.377795 13 6 0 1.911686 0.858502 -0.633522 14 1 0 1.492068 0.872240 -1.646172 15 1 0 2.753629 1.554819 -0.674783 16 6 0 2.226743 -0.605757 -0.402274 17 1 0 2.895658 -1.032369 -1.141965 18 1 0 2.754103 -0.720172 0.549206 19 6 0 -2.355492 -0.141987 0.232405 20 1 0 -2.321996 -0.359323 1.309475 21 8 0 -1.640925 -1.124562 -0.495330 22 8 0 -1.781182 1.121369 -0.041871 23 1 0 -3.398642 -0.136145 -0.111201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0811693 1.1592839 1.0593243 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.9600063095 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998379 0.055730 -0.001774 0.011457 Ang= 6.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.576518255 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0092 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 -0.002529437 0.005841369 -0.002253587 2 6 -0.001582048 -0.010339788 0.002723538 3 6 -0.005292597 -0.003637833 -0.002415812 4 6 0.003853080 -0.003261304 0.001958086 5 1 -0.000935712 0.000605809 0.000252683 6 1 0.002329968 -0.000768215 0.000715332 7 6 -0.006031338 0.004392236 -0.008556168 8 1 0.007625117 0.002798247 0.003055181 9 6 0.001191561 0.000561826 -0.004976196 10 1 -0.002917338 -0.004977111 0.001125408 11 1 -0.002450448 0.001044904 -0.003946539 12 1 0.002402685 -0.001243088 0.004776444 13 6 -0.003041973 0.004090786 -0.004392465 14 1 0.003231375 0.007970407 -0.003637403 15 1 0.002932376 -0.001924868 0.009329529 16 6 -0.002143692 0.005448877 0.014771587 17 1 -0.007388502 -0.005658881 -0.011686705 18 1 0.004102373 -0.001494396 -0.001546620 19 6 0.000629507 -0.000514252 -0.001246742 20 1 0.000957085 0.000273855 0.000457817 21 8 0.003698301 0.001888033 0.002362919 22 8 0.001002432 -0.000955105 0.003104881 23 1 0.000357227 -0.000141507 0.000024833 ------------------------------------------------------------------- Cartesian Forces: Max 0.014771587 RMS 0.004393019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008140688 RMS 0.002373289 Search for a saddle point. Step number 29 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 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00411 0.00496 0.00654 0.01279 0.01481 Eigenvalues --- 0.01571 0.02191 0.02534 0.02673 0.02880 Eigenvalues --- 0.03788 0.03852 0.04173 0.04507 0.04786 Eigenvalues --- 0.05310 0.05578 0.06380 0.06828 0.07536 Eigenvalues --- 0.07951 0.08366 0.08593 0.09102 0.09363 Eigenvalues --- 0.09977 0.10841 0.11050 0.11489 0.11616 Eigenvalues --- 0.12552 0.13749 0.14369 0.16261 0.17672 Eigenvalues --- 0.17796 0.20868 0.22007 0.22508 0.23920 Eigenvalues --- 0.24768 0.26051 0.26801 0.27885 0.30036 Eigenvalues --- 0.31510 0.31885 0.32093 0.32996 0.33334 Eigenvalues --- 0.34335 0.34751 0.34957 0.35137 0.35844 Eigenvalues --- 0.35989 0.40593 0.43144 0.44994 0.46889 Eigenvalues --- 0.52256 0.61833 1.16850 Eigenvectors required to have negative eigenvalues: R14 D67 D64 D61 D68 1 -0.57943 -0.23360 -0.23029 -0.19861 -0.19619 D65 D62 D37 D66 D31 1 -0.19289 -0.16120 0.15830 -0.14464 0.14288 RFO step: Lambda0=1.237619485D-02 Lambda=-2.94692665D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.03032434 RMS(Int)= 0.00612130 Iteration 2 RMS(Cart)= 0.00691706 RMS(Int)= 0.00014348 Iteration 3 RMS(Cart)= 0.00001544 RMS(Int)= 0.00014296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86544 -0.00190 0.00000 0.00465 0.00473 2.87016 R2 2.53762 -0.00230 0.00000 0.00136 0.00144 2.53906 R3 2.05091 -0.00004 0.00000 -0.00005 -0.00005 2.05087 R4 2.06461 0.00045 0.00000 -0.00065 -0.00065 2.06396 R5 2.97709 0.00266 0.00000 0.01661 0.01669 2.99378 R6 2.86466 0.00399 0.00000 0.00433 0.00432 2.86899 R7 2.94572 -0.00178 0.00000 -0.00758 -0.00752 2.93820 R8 2.06272 0.00012 0.00000 0.00057 0.00057 2.06329 R9 2.99220 -0.00271 0.00000 0.00547 0.00533 2.99753 R10 2.05204 -0.00006 0.00000 0.00005 0.00005 2.05208 R11 2.08262 -0.00419 0.00000 0.00126 0.00130 2.08392 R12 2.97014 -0.00371 0.00000 0.00715 0.00686 2.97700 R13 2.71484 -0.00300 0.00000 0.00400 0.00402 2.71886 R14 6.35473 -0.00319 0.00000 0.28032 0.27998 6.63471 R15 2.08336 -0.00277 0.00000 0.00020 0.00014 2.08350 R16 2.68020 -0.00103 0.00000 0.00441 0.00437 2.68458 R17 3.86367 -0.00021 0.00000 -0.00630 -0.00599 3.85768 R18 2.07158 0.00233 0.00000 -0.00186 -0.00176 2.06982 R19 2.06614 -0.00002 0.00000 -0.00074 -0.00074 2.06540 R20 2.86391 0.00660 0.00000 -0.01258 -0.01234 2.85157 R21 2.04980 0.00788 0.00000 0.00951 0.00977 2.05957 R22 2.06708 0.00086 0.00000 0.00027 0.00027 2.06736 R23 2.07735 0.00049 0.00000 -0.00012 -0.00012 2.07724 R24 2.67625 -0.00167 0.00000 -0.00215 -0.00209 2.67416 R25 2.67323 -0.00194 0.00000 -0.00136 -0.00134 2.67189 R26 2.07548 -0.00036 0.00000 -0.00106 -0.00106 2.07442 A1 1.95886 0.00140 0.00000 -0.00106 -0.00108 1.95778 A2 2.13937 -0.00002 0.00000 0.00280 0.00277 2.14214 A3 2.18492 -0.00138 0.00000 -0.00186 -0.00189 2.18303 A4 1.99911 0.00087 0.00000 0.00374 0.00376 2.00287 A5 1.79113 -0.00286 0.00000 -0.01323 -0.01323 1.77790 A6 1.96829 0.00199 0.00000 0.00481 0.00486 1.97315 A7 1.83640 0.00301 0.00000 -0.00117 -0.00104 1.83536 A8 1.93488 0.00023 0.00000 -0.00410 -0.00413 1.93075 A9 2.00393 -0.00264 0.00000 -0.00088 -0.00106 2.00287 A10 1.98160 -0.00188 0.00000 0.01560 0.01555 1.99715 A11 1.73457 0.00060 0.00000 0.00291 0.00289 1.73746 A12 1.96141 0.00073 0.00000 -0.00988 -0.00985 1.95157 A13 2.01895 0.00416 0.00000 -0.00094 -0.00106 2.01789 A14 2.16635 -0.00294 0.00000 0.00165 0.00163 2.16798 A15 2.09381 -0.00114 0.00000 0.00109 0.00105 2.09486 A16 1.96976 0.00080 0.00000 -0.00534 -0.00535 1.96441 A17 1.81134 0.00318 0.00000 -0.00800 -0.00810 1.80325 A18 1.81734 -0.00107 0.00000 -0.00300 -0.00304 1.81429 A19 1.35724 0.00017 0.00000 -0.05188 -0.05226 1.30498 A20 1.85493 -0.00022 0.00000 -0.00231 -0.00205 1.85288 A21 1.87098 0.00240 0.00000 0.00989 0.00982 1.88080 A22 2.05041 -0.00337 0.00000 0.00525 0.00522 2.05563 A23 1.98724 -0.00170 0.00000 -0.00311 -0.00329 1.98395 A24 1.83690 0.00174 0.00000 -0.00324 -0.00344 1.83345 A25 1.86834 0.00087 0.00000 -0.00685 -0.00670 1.86164 A26 1.49005 -0.00124 0.00000 -0.01409 -0.01416 1.47589 A27 1.85031 -0.00122 0.00000 -0.01218 -0.01246 1.83785 A28 2.01178 0.00115 0.00000 0.00490 0.00505 2.01683 A29 1.89618 -0.00177 0.00000 -0.00709 -0.00723 1.88895 A30 1.82546 0.00065 0.00000 0.00347 0.00344 1.82890 A31 1.80558 0.00257 0.00000 0.00270 0.00302 1.80860 A32 2.04991 -0.00106 0.00000 0.00638 0.00629 2.05620 A33 1.85587 0.00055 0.00000 0.01180 0.01149 1.86736 A34 1.80597 0.00545 0.00000 -0.00747 -0.00806 1.79791 A35 2.10292 -0.00379 0.00000 0.02617 0.02629 2.12920 A36 1.81761 -0.00230 0.00000 -0.01260 -0.01256 1.80505 A37 1.98684 -0.00108 0.00000 0.01245 0.01237 1.99920 A38 1.91135 -0.00049 0.00000 -0.01085 -0.01098 1.90037 A39 1.82836 0.00202 0.00000 -0.01259 -0.01251 1.81585 A40 1.10421 0.00181 0.00000 -0.06321 -0.06311 1.04110 A41 1.92936 -0.00009 0.00000 -0.00463 -0.00458 1.92478 A42 1.93282 -0.00056 0.00000 -0.00337 -0.00336 1.92946 A43 1.91402 0.00048 0.00000 0.00360 0.00360 1.91762 A44 1.89141 -0.00006 0.00000 -0.00220 -0.00237 1.88904 A45 1.89880 0.00006 0.00000 0.00459 0.00461 1.90341 A46 1.89673 0.00018 0.00000 0.00219 0.00225 1.89897 A47 1.91174 0.00105 0.00000 0.00158 0.00140 1.91314 A48 1.91276 -0.00167 0.00000 -0.00264 -0.00300 1.90976 D1 -3.09666 -0.00221 0.00000 -0.01380 -0.01387 -3.11053 D2 1.04725 -0.00319 0.00000 -0.01276 -0.01288 1.03437 D3 0.05442 -0.00123 0.00000 -0.00090 -0.00086 0.05355 D4 -2.08486 -0.00221 0.00000 0.00014 0.00012 -2.08474 D5 0.04720 -0.00030 0.00000 0.01975 0.01979 0.06698 D6 3.09158 0.00057 0.00000 0.04127 0.04139 3.13297 D7 -3.10417 -0.00131 0.00000 0.00648 0.00645 -3.09773 D8 -0.05979 -0.00044 0.00000 0.02800 0.02805 -0.03174 D9 -1.41819 0.00342 0.00000 -0.02924 -0.02914 -1.44733 D10 2.62120 0.00272 0.00000 -0.05986 -0.05993 2.56127 D11 0.58008 0.00412 0.00000 -0.04881 -0.04875 0.53133 D12 2.70506 0.00314 0.00000 -0.02778 -0.02771 2.67735 D13 0.46126 0.00244 0.00000 -0.05840 -0.05850 0.40276 D14 -1.57986 0.00384 0.00000 -0.04735 -0.04732 -1.62717 D15 1.06091 -0.00025 0.00000 -0.00466 -0.00454 1.05637 D16 -1.98780 -0.00095 0.00000 -0.02527 -0.02521 -2.01302 D17 -3.07324 -0.00050 0.00000 0.01119 0.01131 -3.06193 D18 0.16123 -0.00120 0.00000 -0.00942 -0.00937 0.15187 D19 -0.82713 -0.00154 0.00000 -0.00706 -0.00691 -0.83404 D20 2.40734 -0.00224 0.00000 -0.02766 -0.02759 2.37976 D21 -1.04459 -0.00020 0.00000 0.00732 0.00743 -1.03715 D22 3.10740 0.00063 0.00000 0.00692 0.00713 3.11453 D23 1.00498 -0.00016 0.00000 0.00463 0.00463 1.00961 D24 3.11976 -0.00142 0.00000 0.00407 0.00410 3.12386 D25 0.98856 -0.00059 0.00000 0.00367 0.00380 0.99236 D26 -1.11385 -0.00138 0.00000 0.00138 0.00130 -1.11255 D27 1.03352 -0.00181 0.00000 0.00714 0.00709 1.04061 D28 -1.09769 -0.00098 0.00000 0.00674 0.00679 -1.09089 D29 3.08308 -0.00177 0.00000 0.00445 0.00429 3.08738 D30 2.31815 0.00331 0.00000 -0.03557 -0.03540 2.28275 D31 -1.95496 0.00393 0.00000 -0.03665 -0.03666 -1.99162 D32 0.38736 0.00172 0.00000 -0.02988 -0.03003 0.35733 D33 0.36884 0.00043 0.00000 -0.03554 -0.03544 0.33340 D34 2.37892 0.00105 0.00000 -0.03662 -0.03671 2.34221 D35 -1.56195 -0.00116 0.00000 -0.02984 -0.03007 -1.59202 D36 -1.73224 0.00197 0.00000 -0.05111 -0.05090 -1.78314 D37 0.27784 0.00258 0.00000 -0.05219 -0.05216 0.22567 D38 2.62015 0.00037 0.00000 -0.04541 -0.04553 2.57463 D39 1.75441 0.00404 0.00000 0.00816 0.00777 1.76218 D40 -2.57238 0.00491 0.00000 -0.00212 -0.00249 -2.57487 D41 -2.15813 -0.00009 0.00000 -0.04141 -0.04151 -2.19964 D42 -0.10256 0.00177 0.00000 -0.03251 -0.03263 -0.13519 D43 1.93817 0.00302 0.00000 -0.04454 -0.04463 1.89354 D44 2.17235 -0.00357 0.00000 -0.02802 -0.02807 2.14428 D45 -2.05527 -0.00171 0.00000 -0.01912 -0.01919 -2.07446 D46 -0.01454 -0.00046 0.00000 -0.03115 -0.03119 -0.04572 D47 -2.23829 -0.00148 0.00000 0.02095 0.02100 -2.21729 D48 -0.17345 0.00029 0.00000 0.01043 0.01050 -0.16295 D49 -0.20988 -0.00006 0.00000 -0.00877 -0.00897 -0.21885 D50 0.92358 -0.00041 0.00000 0.00535 0.00527 0.92885 D51 -1.12272 -0.00074 0.00000 0.00350 0.00327 -1.11946 D52 3.13808 -0.00248 0.00000 0.01358 0.01351 -3.13160 D53 -1.86144 0.00127 0.00000 0.04316 0.04309 -1.81836 D54 0.19782 0.00030 0.00000 0.04092 0.04099 0.23880 D55 2.31795 -0.00033 0.00000 0.03213 0.03204 2.34999 D56 -0.74616 0.00209 0.00000 -0.02772 -0.02802 -0.77418 D57 0.08971 -0.00133 0.00000 0.03520 0.03532 0.12502 D58 -2.04391 -0.00238 0.00000 0.03377 0.03389 -2.01003 D59 2.08364 -0.00269 0.00000 0.02369 0.02372 2.10736 D60 0.64413 -0.00250 0.00000 0.04168 0.04163 0.68576 D61 2.95758 -0.00381 0.00000 0.07907 0.07911 3.03669 D62 -1.28578 -0.00226 0.00000 0.06364 0.06356 -1.22222 D63 -1.31655 -0.00162 0.00000 0.05698 0.05712 -1.25943 D64 0.99690 -0.00292 0.00000 0.09437 0.09459 1.09150 D65 3.03672 -0.00138 0.00000 0.07894 0.07905 3.11577 D66 2.96663 -0.00364 0.00000 0.04766 0.04759 3.01422 D67 -1.00311 -0.00494 0.00000 0.08505 0.08507 -0.91804 D68 1.03671 -0.00340 0.00000 0.06962 0.06952 1.10624 D69 0.74474 0.00814 0.00000 0.01112 0.01116 0.75591 D70 -1.41532 0.00464 0.00000 -0.01450 -0.01485 -1.43017 D71 2.78038 0.00450 0.00000 0.00019 0.00009 2.78047 D72 -1.81648 0.00086 0.00000 0.02315 0.02314 -1.79335 D73 0.30465 0.00007 0.00000 0.01471 0.01469 0.31933 D74 2.36403 0.00028 0.00000 0.01865 0.01860 2.38264 D75 1.80382 -0.00034 0.00000 -0.04549 -0.04553 1.75829 D76 -0.31518 0.00016 0.00000 -0.03626 -0.03631 -0.35149 D77 -2.37589 0.00003 0.00000 -0.04172 -0.04173 -2.41762 Item Value Threshold Converged? Maximum Force 0.008141 0.000450 NO RMS Force 0.002373 0.000300 NO Maximum Displacement 0.164492 0.001800 NO RMS Displacement 0.031999 0.001200 NO Predicted change in Energy= 4.473833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917782 -0.792799 1.407774 2 6 0 1.095826 -1.280146 -0.019681 3 6 0 1.202727 1.284101 0.191477 4 6 0 1.024053 0.543107 1.504468 5 1 0 0.747637 -1.466878 2.241130 6 1 0 0.922120 1.098214 2.432197 7 6 0 -0.091763 -0.614440 -0.799841 8 1 0 -0.168761 -0.930298 -1.853589 9 6 0 -0.069302 0.952517 -0.638876 10 1 0 0.003040 1.494855 -1.596075 11 1 0 1.360574 2.349686 0.369642 12 1 0 0.987093 -2.358887 -0.151597 13 6 0 2.309551 0.676674 -0.768773 14 1 0 1.826655 0.590073 -1.748059 15 1 0 3.182195 1.311219 -0.943172 16 6 0 2.551015 -0.756674 -0.363503 17 1 0 3.221725 -1.306875 -1.023245 18 1 0 3.060892 -0.769880 0.604320 19 6 0 -1.957195 0.108655 0.398822 20 1 0 -1.842309 0.024902 1.488815 21 8 0 -1.360961 -1.002083 -0.244050 22 8 0 -1.331488 1.283763 -0.077349 23 1 0 -3.022796 0.144480 0.137597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518826 0.000000 3 C 2.423652 2.575146 0.000000 4 C 1.343611 2.377484 1.518204 0.000000 5 H 1.085271 2.295074 3.460646 2.158499 0.000000 6 H 2.150672 3.420303 2.265859 1.085916 2.578109 7 C 2.434041 1.569134 2.502574 2.809769 3.267835 8 H 3.440345 2.254949 3.311623 3.856200 4.230181 9 C 2.865177 2.593397 1.554829 2.440690 3.849064 10 H 3.885000 3.373401 2.163102 3.400244 4.904124 11 H 3.339011 3.660238 1.091847 2.159816 4.294685 12 H 2.211124 1.092203 3.665455 3.341479 2.564792 13 C 2.972159 2.421448 1.586224 2.614952 4.011721 14 H 3.563378 2.649362 2.152385 3.350419 4.616162 15 H 3.883478 3.452672 2.281766 3.352389 4.876953 16 C 2.409601 1.584239 2.508116 2.740504 3.246640 17 H 3.388552 2.351022 3.502151 3.826425 4.099129 18 H 2.288882 2.123966 2.800367 2.585133 2.918235 19 C 3.177435 3.380066 3.377836 3.209212 3.632151 20 H 2.879810 3.551246 3.541316 2.912870 3.082079 21 O 2.822232 2.482632 3.462488 3.336648 3.292163 22 O 3.402487 3.531120 2.548434 2.932455 4.155013 23 H 4.244997 4.360888 4.376836 4.290015 4.608415 6 7 8 9 10 6 H 0.000000 7 C 3.795683 0.000000 8 H 4.865475 1.102761 0.000000 9 C 3.230423 1.575363 2.242859 0.000000 10 H 4.150784 2.256569 2.444831 1.102540 0.000000 11 H 2.452052 3.501859 4.247343 2.239137 2.537257 12 H 4.316451 2.151104 2.504724 3.509816 4.231572 13 C 3.514096 2.726582 3.146620 2.398313 2.583378 14 H 4.307079 2.455666 2.510846 2.226276 2.041397 15 H 4.067729 3.800988 4.133058 3.285345 3.250696 16 C 3.729591 2.682331 3.106072 3.140577 3.616738 17 H 4.797157 3.392430 3.510937 4.010418 4.305550 18 H 3.377166 3.454716 4.061738 3.782896 4.395591 19 C 3.661187 2.332272 3.057986 2.313668 3.121488 20 H 3.111918 2.951460 3.858088 2.920804 3.883636 21 O 4.097073 1.438761 2.004273 2.375865 3.150107 22 O 3.378017 2.379514 3.067415 1.420616 2.032746 23 H 4.662313 3.169496 3.642182 3.158950 3.739629 11 12 13 14 15 11 H 0.000000 12 H 4.752035 0.000000 13 C 2.235065 3.368149 0.000000 14 H 2.792513 3.456865 1.095304 0.000000 15 H 2.473903 4.349108 1.092964 1.733605 0.000000 16 C 3.406483 2.248965 1.508984 2.062867 2.238434 17 H 4.332950 2.619176 2.198018 2.463734 2.619616 18 H 3.560597 2.719742 2.131295 2.984376 2.596232 19 C 4.003831 3.880793 4.459938 4.377029 5.446139 20 H 4.112861 4.047087 4.770687 4.925248 5.728421 21 O 4.360932 2.713451 4.070162 3.867544 5.145911 22 O 2.929708 4.318591 3.755502 3.639553 4.596057 23 H 4.912302 4.735999 5.434949 5.222205 6.405565 16 17 18 19 20 16 C 0.000000 17 H 1.089877 0.000000 18 H 1.093998 1.721395 0.000000 19 C 4.653374 5.554027 5.098553 0.000000 20 H 4.831484 5.807626 5.045333 1.099226 0.000000 21 O 3.921485 4.658439 4.508484 1.415104 2.071043 22 O 4.395350 5.323333 4.896440 1.413905 2.073292 23 H 5.668382 6.515216 6.169696 1.097738 1.798232 21 22 23 21 O 0.000000 22 O 2.292107 0.000000 23 H 2.054741 2.050535 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547062 -0.977837 1.271507 2 6 0 0.824414 -1.242829 -0.198080 3 6 0 0.722025 1.266178 0.372690 4 6 0 0.544675 0.334778 1.558432 5 1 0 0.393851 -1.774192 1.992727 6 1 0 0.359582 0.743309 2.547400 7 6 0 -0.376360 -0.558671 -0.941217 8 1 0 -0.382635 -0.725738 -2.031231 9 6 0 -0.483009 0.966936 -0.563173 10 1 0 -0.411568 1.643947 -1.430437 11 1 0 0.788516 2.303966 0.705411 12 1 0 0.805854 -2.296713 -0.484243 13 6 0 1.913492 0.881940 -0.601411 14 1 0 1.481845 0.901786 -1.607879 15 1 0 2.740828 1.595176 -0.638571 16 6 0 2.247990 -0.573757 -0.386726 17 1 0 2.987559 -0.975287 -1.079290 18 1 0 2.714781 -0.688588 0.596000 19 6 0 -2.342785 -0.148063 0.243715 20 1 0 -2.269230 -0.377986 1.316106 21 8 0 -1.634479 -1.110668 -0.514054 22 8 0 -1.790376 1.124335 -0.030099 23 1 0 -3.395571 -0.151073 -0.067188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0920248 1.1615156 1.0592572 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.3369029895 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.92D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.016105 0.001871 -0.001390 Ang= -1.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.571347967 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000858849 0.006006909 -0.001195674 2 6 -0.001764708 -0.009295781 0.004158776 3 6 -0.002534788 -0.002721628 -0.000528454 4 6 0.004081799 -0.003937317 0.001298582 5 1 -0.000603041 0.000400526 0.000218685 6 1 0.000963892 -0.000841978 0.000434646 7 6 -0.006233685 0.005711242 -0.009550871 8 1 0.009176740 0.002344973 0.003416771 9 6 -0.001157089 -0.000205854 -0.005495311 10 1 -0.002282126 -0.004770475 0.001635116 11 1 -0.003827534 0.001247386 -0.004276759 12 1 0.002285791 -0.001293905 0.004903496 13 6 -0.005198272 0.005155287 -0.004861100 14 1 0.004328249 0.007622986 -0.005044512 15 1 0.003099944 -0.001313545 0.009679539 16 6 -0.001819527 0.002670536 0.014162048 17 1 -0.010538536 -0.005079367 -0.011382950 18 1 0.004692888 -0.001881816 -0.001761912 19 6 0.001915640 -0.000061524 0.000237031 20 1 -0.000023439 0.000251394 0.000462288 21 8 0.004152547 0.000624436 0.001421376 22 8 0.001741888 -0.000501110 0.002506097 23 1 0.000402217 -0.000131375 -0.000436907 ------------------------------------------------------------------- Cartesian Forces: Max 0.014162048 RMS 0.004522768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009721944 RMS 0.002578093 Search for a saddle point. Step number 30 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 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00611 0.00471 0.00669 0.01285 0.01475 Eigenvalues --- 0.01567 0.02158 0.02500 0.02731 0.02851 Eigenvalues --- 0.03763 0.03822 0.04171 0.04526 0.04782 Eigenvalues --- 0.05291 0.05592 0.06396 0.06904 0.07610 Eigenvalues --- 0.07959 0.08325 0.08544 0.09079 0.09415 Eigenvalues --- 0.09957 0.10601 0.11014 0.11323 0.11590 Eigenvalues --- 0.12430 0.13675 0.14331 0.16249 0.17622 Eigenvalues --- 0.17925 0.20942 0.21958 0.22553 0.23764 Eigenvalues --- 0.24699 0.25970 0.26656 0.27832 0.30280 Eigenvalues --- 0.31487 0.31788 0.32084 0.32944 0.33104 Eigenvalues --- 0.34176 0.34747 0.34956 0.35124 0.35843 Eigenvalues --- 0.35981 0.41031 0.43010 0.44957 0.47082 Eigenvalues --- 0.52065 0.63253 1.16125 Eigenvectors required to have negative eigenvalues: D45 D42 R14 D46 D43 1 0.25893 0.25431 -0.25133 0.24271 0.23809 R17 D55 D47 D48 D44 1 0.23352 -0.22391 -0.21408 -0.20626 0.20391 RFO step: Lambda0=1.332259123D-03 Lambda=-1.35144892D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.03161362 RMS(Int)= 0.00604832 Iteration 2 RMS(Cart)= 0.00642664 RMS(Int)= 0.00018240 Iteration 3 RMS(Cart)= 0.00001483 RMS(Int)= 0.00018206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87016 -0.00224 0.00000 -0.00314 -0.00305 2.86711 R2 2.53906 -0.00285 0.00000 -0.00303 -0.00291 2.53614 R3 2.05087 0.00001 0.00000 0.00012 0.00012 2.05099 R4 2.06396 0.00046 0.00000 0.00027 0.00027 2.06423 R5 2.99378 0.00206 0.00000 -0.01182 -0.01180 2.98197 R6 2.86899 0.00427 0.00000 -0.00059 -0.00057 2.86842 R7 2.93820 -0.00006 0.00000 -0.00400 -0.00387 2.93433 R8 2.06329 -0.00003 0.00000 0.00025 0.00025 2.06354 R9 2.99753 -0.00237 0.00000 -0.00650 -0.00673 2.99080 R10 2.05208 -0.00015 0.00000 -0.00011 -0.00011 2.05197 R11 2.08392 -0.00453 0.00000 -0.00474 -0.00467 2.07924 R12 2.97700 -0.00371 0.00000 -0.00737 -0.00770 2.96930 R13 2.71886 -0.00342 0.00000 -0.00497 -0.00500 2.71386 R14 6.63471 -0.00490 0.00000 -0.27691 -0.27709 6.35762 R15 2.08350 -0.00298 0.00000 -0.00267 -0.00272 2.08078 R16 2.68458 -0.00194 0.00000 0.00396 0.00389 2.68847 R17 3.85768 -0.00057 0.00000 0.05280 0.05300 3.91068 R18 2.06982 0.00255 0.00000 0.00338 0.00336 2.07318 R19 2.06540 0.00017 0.00000 -0.00026 -0.00026 2.06514 R20 2.85157 0.00865 0.00000 0.01066 0.01073 2.86230 R21 2.05957 0.00560 0.00000 0.00184 0.00193 2.06150 R22 2.06736 0.00065 0.00000 0.00024 0.00024 2.06760 R23 2.07724 0.00044 0.00000 0.00087 0.00087 2.07811 R24 2.67416 -0.00085 0.00000 -0.00129 -0.00112 2.67304 R25 2.67189 -0.00171 0.00000 0.00144 0.00158 2.67347 R26 2.07442 -0.00029 0.00000 -0.00052 -0.00052 2.07390 A1 1.95778 0.00096 0.00000 0.00415 0.00409 1.96187 A2 2.14214 0.00004 0.00000 -0.00242 -0.00241 2.13973 A3 2.18303 -0.00100 0.00000 -0.00190 -0.00188 2.18114 A4 2.00287 0.00089 0.00000 -0.00201 -0.00205 2.00083 A5 1.77790 -0.00271 0.00000 0.00927 0.00925 1.78715 A6 1.97315 0.00158 0.00000 0.00827 0.00828 1.98143 A7 1.83536 0.00393 0.00000 -0.00064 -0.00053 1.83483 A8 1.93075 -0.00008 0.00000 0.00257 0.00257 1.93331 A9 2.00287 -0.00278 0.00000 -0.00356 -0.00363 1.99924 A10 1.99715 -0.00255 0.00000 0.00507 0.00511 2.00225 A11 1.73746 -0.00024 0.00000 0.00726 0.00713 1.74459 A12 1.95157 0.00164 0.00000 -0.00958 -0.00957 1.94200 A13 2.01789 0.00518 0.00000 0.00088 0.00077 2.01866 A14 2.16798 -0.00352 0.00000 -0.00447 -0.00441 2.16356 A15 2.09486 -0.00161 0.00000 0.00373 0.00378 2.09864 A16 1.96441 0.00117 0.00000 -0.00151 -0.00121 1.96320 A17 1.80325 0.00290 0.00000 0.01212 0.01223 1.81548 A18 1.81429 -0.00079 0.00000 0.00194 0.00125 1.81554 A19 1.30498 -0.00030 0.00000 0.05999 0.05988 1.36486 A20 1.85288 0.00034 0.00000 0.00269 0.00301 1.85588 A21 1.88080 0.00222 0.00000 0.01358 0.01351 1.89432 A22 2.05563 -0.00354 0.00000 -0.00965 -0.00957 2.04605 A23 1.98395 -0.00208 0.00000 -0.01243 -0.01253 1.97143 A24 1.83345 0.00189 0.00000 0.00363 0.00317 1.83663 A25 1.86164 0.00087 0.00000 0.00050 0.00075 1.86239 A26 1.47589 -0.00119 0.00000 -0.00608 -0.00634 1.46955 A27 1.83785 -0.00066 0.00000 0.00083 0.00037 1.83822 A28 2.01683 0.00135 0.00000 -0.00316 -0.00298 2.01384 A29 1.88895 -0.00216 0.00000 0.00258 0.00244 1.89139 A30 1.82890 0.00013 0.00000 0.00078 0.00079 1.82969 A31 1.80860 0.00240 0.00000 0.01115 0.01160 1.82020 A32 2.05620 -0.00073 0.00000 -0.00932 -0.00945 2.04675 A33 1.86736 0.00036 0.00000 -0.00007 -0.00077 1.86660 A34 1.79791 0.00594 0.00000 0.01426 0.01387 1.81178 A35 2.12920 -0.00413 0.00000 -0.02487 -0.02464 2.10457 A36 1.80505 -0.00294 0.00000 0.00782 0.00781 1.81286 A37 1.99920 -0.00089 0.00000 -0.01231 -0.01246 1.98674 A38 1.90037 -0.00012 0.00000 0.00539 0.00529 1.90566 A39 1.81585 0.00191 0.00000 0.01387 0.01399 1.82984 A40 1.04110 0.00318 0.00000 0.05181 0.05165 1.09275 A41 1.92478 0.00041 0.00000 -0.00045 -0.00039 1.92439 A42 1.92946 -0.00002 0.00000 -0.00385 -0.00387 1.92559 A43 1.91762 0.00022 0.00000 0.00169 0.00168 1.91930 A44 1.88904 -0.00006 0.00000 0.00135 0.00116 1.89020 A45 1.90341 -0.00038 0.00000 -0.00048 -0.00045 1.90296 A46 1.89897 -0.00018 0.00000 0.00181 0.00192 1.90089 A47 1.91314 0.00055 0.00000 -0.00330 -0.00378 1.90936 A48 1.90976 -0.00174 0.00000 -0.00037 -0.00101 1.90875 D1 -3.11053 -0.00159 0.00000 0.00761 0.00759 -3.10293 D2 1.03437 -0.00217 0.00000 -0.00776 -0.00784 1.02653 D3 0.05355 -0.00141 0.00000 0.01567 0.01566 0.06922 D4 -2.08474 -0.00199 0.00000 0.00030 0.00023 -2.08450 D5 0.06698 -0.00134 0.00000 0.00393 0.00389 0.07087 D6 3.13297 -0.00061 0.00000 0.00624 0.00625 3.13922 D7 -3.09773 -0.00151 0.00000 -0.00436 -0.00442 -3.10214 D8 -0.03174 -0.00078 0.00000 -0.00204 -0.00205 -0.03379 D9 -1.44733 0.00353 0.00000 0.02848 0.02858 -1.41874 D10 2.56127 0.00223 0.00000 0.05251 0.05268 2.61395 D11 0.53133 0.00450 0.00000 0.04225 0.04237 0.57370 D12 2.67735 0.00338 0.00000 0.02045 0.02040 2.69775 D13 0.40276 0.00207 0.00000 0.04447 0.04450 0.44726 D14 -1.62717 0.00434 0.00000 0.03421 0.03419 -1.59299 D15 1.05637 -0.00012 0.00000 -0.00715 -0.00717 1.04920 D16 -2.01302 -0.00071 0.00000 -0.00898 -0.00907 -2.02209 D17 -3.06193 -0.00076 0.00000 0.00010 0.00021 -3.06172 D18 0.15187 -0.00135 0.00000 -0.00173 -0.00169 0.15018 D19 -0.83404 -0.00088 0.00000 -0.01383 -0.01371 -0.84776 D20 2.37976 -0.00147 0.00000 -0.01566 -0.01561 2.36415 D21 -1.03715 -0.00044 0.00000 -0.02391 -0.02362 -1.06078 D22 3.11453 0.00062 0.00000 -0.01809 -0.01787 3.09666 D23 1.00961 0.00012 0.00000 -0.02303 -0.02307 0.98654 D24 3.12386 -0.00156 0.00000 -0.02970 -0.02953 3.09433 D25 0.99236 -0.00051 0.00000 -0.02389 -0.02378 0.96858 D26 -1.11255 -0.00101 0.00000 -0.02883 -0.02898 -1.14154 D27 1.04061 -0.00222 0.00000 -0.02508 -0.02489 1.01572 D28 -1.09089 -0.00117 0.00000 -0.01926 -0.01914 -1.11003 D29 3.08738 -0.00167 0.00000 -0.02421 -0.02434 3.06304 D30 2.28275 0.00358 0.00000 0.04616 0.04631 2.32906 D31 -1.99162 0.00401 0.00000 0.04600 0.04596 -1.94566 D32 0.35733 0.00207 0.00000 0.03211 0.03198 0.38931 D33 0.33340 0.00017 0.00000 0.04411 0.04426 0.37766 D34 2.34221 0.00060 0.00000 0.04395 0.04390 2.38611 D35 -1.59202 -0.00135 0.00000 0.03006 0.02993 -1.56209 D36 -1.78314 0.00255 0.00000 0.03829 0.03851 -1.74463 D37 0.22567 0.00298 0.00000 0.03813 0.03815 0.26383 D38 2.57463 0.00103 0.00000 0.02424 0.02418 2.59880 D39 1.76218 0.00447 0.00000 -0.00380 -0.00357 1.75862 D40 -2.57487 0.00560 0.00000 0.00437 0.00401 -2.57085 D41 -2.19964 -0.00005 0.00000 0.07169 0.07159 -2.12805 D42 -0.13519 0.00173 0.00000 0.08311 0.08303 -0.05216 D43 1.89354 0.00288 0.00000 0.07956 0.07946 1.97300 D44 2.14428 -0.00349 0.00000 0.05717 0.05718 2.20146 D45 -2.07446 -0.00171 0.00000 0.06859 0.06862 -2.00584 D46 -0.04572 -0.00056 0.00000 0.06504 0.06504 0.01932 D47 -2.21729 -0.00195 0.00000 -0.05793 -0.05802 -2.27531 D48 -0.16295 0.00020 0.00000 -0.05391 -0.05384 -0.21679 D49 -0.21885 -0.00016 0.00000 -0.00896 -0.00955 -0.22840 D50 0.92885 0.00018 0.00000 -0.01446 -0.01456 0.91429 D51 -1.11946 -0.00049 0.00000 -0.01944 -0.01972 -1.13918 D52 -3.13160 -0.00222 0.00000 -0.01748 -0.01734 3.13425 D53 -1.81836 0.00082 0.00000 -0.05468 -0.05469 -1.87305 D54 0.23880 0.00058 0.00000 -0.05421 -0.05412 0.18469 D55 2.34999 -0.00042 0.00000 -0.06646 -0.06659 2.28340 D56 -0.77418 0.00140 0.00000 0.05175 0.05154 -0.72264 D57 0.12502 -0.00109 0.00000 -0.05010 -0.04992 0.07510 D58 -2.01003 -0.00238 0.00000 -0.04727 -0.04708 -2.05710 D59 2.10736 -0.00276 0.00000 -0.04243 -0.04233 2.06503 D60 0.68576 -0.00336 0.00000 -0.03434 -0.03448 0.65129 D61 3.03669 -0.00444 0.00000 -0.06497 -0.06504 2.97165 D62 -1.22222 -0.00266 0.00000 -0.05137 -0.05153 -1.27375 D63 -1.25943 -0.00284 0.00000 -0.04128 -0.04114 -1.30057 D64 1.09150 -0.00393 0.00000 -0.07191 -0.07170 1.01979 D65 3.11577 -0.00214 0.00000 -0.05831 -0.05819 3.05758 D66 3.01422 -0.00429 0.00000 -0.04521 -0.04525 2.96898 D67 -0.91804 -0.00537 0.00000 -0.07584 -0.07581 -0.99385 D68 1.10624 -0.00359 0.00000 -0.06224 -0.06230 1.04394 D69 0.75591 0.00972 0.00000 0.00685 0.00685 0.76276 D70 -1.43017 0.00564 0.00000 0.02308 0.02276 -1.40741 D71 2.78047 0.00500 0.00000 0.01396 0.01388 2.79435 D72 -1.79335 0.00012 0.00000 0.02781 0.02776 -1.76559 D73 0.31933 0.00030 0.00000 0.02365 0.02350 0.34284 D74 2.38264 -0.00016 0.00000 0.02631 0.02621 2.40885 D75 1.75829 0.00030 0.00000 0.02060 0.02053 1.77882 D76 -0.35149 -0.00016 0.00000 0.02264 0.02262 -0.32886 D77 -2.41762 0.00044 0.00000 0.02145 0.02143 -2.39619 Item Value Threshold Converged? Maximum Force 0.009722 0.000450 NO RMS Force 0.002578 0.000300 NO Maximum Displacement 0.146194 0.001800 NO RMS Displacement 0.033286 0.001200 NO Predicted change in Energy=-5.708232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920962 -0.766973 1.429190 2 6 0 1.082582 -1.276536 0.009277 3 6 0 1.206589 1.294072 0.188220 4 6 0 1.038174 0.567509 1.510252 5 1 0 0.759705 -1.429689 2.273438 6 1 0 0.952851 1.128852 2.435831 7 6 0 -0.082186 -0.606146 -0.802074 8 1 0 -0.098544 -0.910299 -1.859361 9 6 0 -0.071380 0.955217 -0.626091 10 1 0 -0.028982 1.495136 -1.584793 11 1 0 1.374800 2.360636 0.351193 12 1 0 0.956004 -2.355536 -0.104514 13 6 0 2.309743 0.677945 -0.764812 14 1 0 1.839147 0.621073 -1.754200 15 1 0 3.198897 1.295772 -0.913019 16 6 0 2.527355 -0.768251 -0.370640 17 1 0 3.145833 -1.328370 -1.073355 18 1 0 3.075386 -0.804466 0.575648 19 6 0 -1.963095 0.080809 0.382374 20 1 0 -1.854525 -0.052461 1.468543 21 8 0 -1.369970 -1.003359 -0.305833 22 8 0 -1.324718 1.273140 -0.032728 23 1 0 -3.026321 0.135212 0.115886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517210 0.000000 3 C 2.422704 2.579810 0.000000 4 C 1.342070 2.378108 1.517902 0.000000 5 H 1.085335 2.292189 3.459294 2.156107 0.000000 6 H 2.146741 3.419193 2.267915 1.085856 2.570955 7 C 2.451675 1.569840 2.500491 2.824805 3.293293 8 H 3.445940 2.240758 3.279514 3.851017 4.252809 9 C 2.859171 2.591532 1.552781 2.438316 3.845224 10 H 3.886339 3.385085 2.170401 3.402737 4.905363 11 H 3.339159 3.664876 1.091977 2.161490 4.294174 12 H 2.208395 1.092343 3.669894 3.340421 2.559372 13 C 2.971556 2.434160 1.582665 2.608639 4.009451 14 H 3.592173 2.698733 2.150826 3.361707 4.646793 15 H 3.863915 3.456325 2.276405 3.327361 4.850907 16 C 2.412444 1.577993 2.511956 2.745846 3.248574 17 H 3.395283 2.330620 3.497062 3.835572 4.111557 18 H 2.317646 2.124829 2.836612 2.627933 2.938669 19 C 3.183135 3.355254 3.399500 3.242931 3.642989 20 H 2.866253 3.500630 3.580893 2.958684 3.062485 21 O 2.883496 2.487755 3.487253 3.400727 3.371930 22 O 3.367840 3.506807 2.541017 2.908945 4.119285 23 H 4.256730 4.345972 4.389273 4.318710 4.630112 6 7 8 9 10 6 H 0.000000 7 C 3.816484 0.000000 8 H 4.869522 1.100287 0.000000 9 C 3.233352 1.571287 2.236480 0.000000 10 H 4.154947 2.242960 2.422054 1.101100 0.000000 11 H 2.457854 3.500662 4.213823 2.240919 2.543175 12 H 4.312114 2.150533 2.506046 3.505517 4.241356 13 C 3.505508 2.715070 3.085515 2.401222 2.609560 14 H 4.312739 2.470654 2.472004 2.243746 2.069442 15 H 4.035762 3.794088 4.078655 3.300456 3.303063 16 C 3.735551 2.649928 3.021889 3.128741 3.623803 17 H 4.812639 3.318932 3.364309 3.970551 4.279394 18 H 3.420987 3.450755 4.001788 3.800368 4.426374 19 C 3.717234 2.326509 3.079646 2.315206 3.100139 20 H 3.195702 2.933165 3.859314 2.929593 3.879501 21 O 4.178342 1.436113 2.009635 2.371692 3.110702 22 O 3.361834 2.380650 3.099596 1.422677 2.033991 23 H 4.712035 3.171781 3.683283 3.155094 3.704827 11 12 13 14 15 11 H 0.000000 12 H 4.756610 0.000000 13 C 2.225092 3.386829 0.000000 14 H 2.770267 3.515907 1.097080 0.000000 15 H 2.461605 4.360768 1.092826 1.735432 0.000000 16 C 3.411651 2.249320 1.514665 2.078001 2.237260 17 H 4.332974 2.605586 2.195347 2.443626 2.629571 18 H 3.600035 2.712973 2.140231 2.998107 2.577282 19 C 4.042292 3.833273 4.464275 4.394755 5.458968 20 H 4.183306 3.959513 4.781474 4.948023 5.746881 21 O 4.391116 2.697974 4.071576 3.877495 5.150652 22 O 2.935547 4.286506 3.754931 3.660422 4.608525 23 H 4.937382 4.702267 5.435418 5.235079 6.415518 16 17 18 19 20 16 C 0.000000 17 H 1.090898 0.000000 18 H 1.094126 1.731661 0.000000 19 C 4.631639 5.496006 5.119313 0.000000 20 H 4.805812 5.752632 5.066242 1.099687 0.000000 21 O 3.904948 4.592080 4.536271 1.414513 2.070607 22 O 4.372634 5.276039 4.903823 1.414739 2.071649 23 H 5.647678 6.453825 6.190736 1.097463 1.799446 21 22 23 21 O 0.000000 22 O 2.293268 0.000000 23 H 2.053702 2.052418 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548347 -0.892779 1.339640 2 6 0 0.797906 -1.260355 -0.111061 3 6 0 0.740934 1.286153 0.298171 4 6 0 0.571897 0.433642 1.542629 5 1 0 0.400291 -1.638137 2.114542 6 1 0 0.413694 0.902299 2.509281 7 6 0 -0.377837 -0.595146 -0.910762 8 1 0 -0.333391 -0.802779 -1.990366 9 6 0 -0.479320 0.941364 -0.598059 10 1 0 -0.437112 1.567439 -1.502863 11 1 0 0.830330 2.342154 0.561390 12 1 0 0.748989 -2.330505 -0.324601 13 6 0 1.918649 0.830623 -0.655930 14 1 0 1.490925 0.833554 -1.666192 15 1 0 2.768985 1.514917 -0.710142 16 6 0 2.218403 -0.628425 -0.381092 17 1 0 2.899600 -1.081943 -1.102444 18 1 0 2.731261 -0.715019 0.581503 19 6 0 -2.344550 -0.139903 0.245715 20 1 0 -2.268584 -0.363716 1.319703 21 8 0 -1.653748 -1.117176 -0.508325 22 8 0 -1.772932 1.123476 -0.034667 23 1 0 -3.398121 -0.129707 -0.061382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0804842 1.1609401 1.0624565 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.2134121412 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.62D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 0.024739 -0.002595 0.004435 Ang= 2.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.576992670 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0092 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 -0.001001446 0.004497903 -0.001922851 2 6 -0.003719031 -0.005988772 0.001397107 3 6 -0.001227477 -0.002200191 0.000275537 4 6 0.004037885 -0.002476980 0.001712619 5 1 -0.000655839 0.000365319 0.000230784 6 1 0.000852582 -0.000436752 0.000245736 7 6 -0.005518837 0.003413153 -0.006084470 8 1 0.006960832 0.001691772 0.002663243 9 6 -0.001831044 0.000170520 -0.004979722 10 1 -0.000881733 -0.003397536 0.001144682 11 1 -0.004732396 0.001250010 -0.003840487 12 1 0.002957193 -0.001085962 0.004394992 13 6 -0.005460630 0.003212341 -0.005049263 14 1 0.004746987 0.006764109 -0.003625086 15 1 0.002797863 -0.001565144 0.009161456 16 6 -0.000114042 0.001872659 0.011664743 17 1 -0.009503679 -0.003956457 -0.008973549 18 1 0.004577208 -0.001672592 -0.002116785 19 6 0.002155940 -0.000008121 0.001078769 20 1 -0.000380070 0.000370732 0.000301159 21 8 0.003431859 0.000704824 0.000986928 22 8 0.002246083 -0.001226129 0.001759721 23 1 0.000261790 -0.000298706 -0.000425262 ------------------------------------------------------------------- Cartesian Forces: Max 0.011664743 RMS 0.003773028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006240992 RMS 0.001926428 Search for a saddle point. Step number 31 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 27 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00093 0.00403 0.00620 0.01144 0.01479 Eigenvalues --- 0.01486 0.02333 0.02469 0.02799 0.03005 Eigenvalues --- 0.03747 0.03799 0.04224 0.04544 0.04771 Eigenvalues --- 0.05255 0.05575 0.06408 0.06912 0.07659 Eigenvalues --- 0.07972 0.08368 0.08596 0.09195 0.09392 Eigenvalues --- 0.09951 0.10666 0.11003 0.11459 0.11576 Eigenvalues --- 0.12444 0.13789 0.14313 0.16302 0.17650 Eigenvalues --- 0.17965 0.20951 0.21963 0.22658 0.23847 Eigenvalues --- 0.24731 0.26040 0.26748 0.27846 0.30354 Eigenvalues --- 0.31509 0.31886 0.32097 0.32998 0.33257 Eigenvalues --- 0.34301 0.34753 0.34956 0.35136 0.35844 Eigenvalues --- 0.35990 0.41078 0.43096 0.44954 0.47139 Eigenvalues --- 0.52195 0.63655 1.16625 Eigenvectors required to have negative eigenvalues: D54 D55 D75 D77 D43 1 -0.23913 -0.22578 0.21621 0.20525 0.20505 D46 D53 D76 D42 D45 1 0.20453 -0.19848 0.18823 0.17550 0.17498 RFO step: Lambda0=5.829699676D-03 Lambda=-1.06239114D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.05213475 RMS(Int)= 0.00544367 Iteration 2 RMS(Cart)= 0.00563835 RMS(Int)= 0.00070733 Iteration 3 RMS(Cart)= 0.00001511 RMS(Int)= 0.00070725 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86711 -0.00163 0.00000 -0.00131 -0.00134 2.86577 R2 2.53614 -0.00188 0.00000 -0.00034 -0.00027 2.53587 R3 2.05099 0.00005 0.00000 0.00041 0.00041 2.05139 R4 2.06423 0.00027 0.00000 0.00009 0.00009 2.06432 R5 2.98197 0.00191 0.00000 -0.00304 -0.00331 2.97867 R6 2.86842 0.00268 0.00000 -0.00154 -0.00148 2.86694 R7 2.93433 -0.00082 0.00000 0.00052 0.00051 2.93484 R8 2.06354 -0.00008 0.00000 -0.00037 -0.00037 2.06317 R9 2.99080 -0.00144 0.00000 -0.00076 -0.00086 2.98995 R10 2.05197 -0.00008 0.00000 -0.00035 -0.00035 2.05162 R11 2.07924 -0.00314 0.00000 -0.00545 -0.00530 2.07394 R12 2.96930 -0.00245 0.00000 -0.01035 -0.01121 2.95810 R13 2.71386 -0.00313 0.00000 -0.01438 -0.01391 2.69994 R14 6.35762 -0.00396 0.00000 -0.25783 -0.25713 6.10049 R15 2.08078 -0.00186 0.00000 0.00190 0.00228 2.08305 R16 2.68847 -0.00229 0.00000 -0.00045 -0.00147 2.68700 R17 3.91068 -0.00026 0.00000 0.09172 0.09115 4.00182 R18 2.07318 0.00133 0.00000 -0.00304 -0.00349 2.06969 R19 2.06514 0.00015 0.00000 -0.00038 -0.00038 2.06476 R20 2.86230 0.00624 0.00000 0.00886 0.00857 2.87087 R21 2.06150 0.00432 0.00000 0.00788 0.00736 2.06885 R22 2.06760 0.00052 0.00000 -0.00051 -0.00051 2.06708 R23 2.07811 0.00021 0.00000 0.00109 0.00109 2.07920 R24 2.67304 -0.00072 0.00000 -0.00270 -0.00140 2.67164 R25 2.67347 -0.00135 0.00000 0.00081 0.00125 2.67472 R26 2.07390 -0.00017 0.00000 0.00189 0.00189 2.07580 A1 1.96187 0.00114 0.00000 0.00406 0.00403 1.96590 A2 2.13973 -0.00008 0.00000 0.00368 0.00361 2.14334 A3 2.18114 -0.00106 0.00000 -0.00717 -0.00725 2.17390 A4 2.00083 0.00069 0.00000 0.00206 0.00203 2.00286 A5 1.78715 -0.00209 0.00000 0.01395 0.01395 1.80110 A6 1.98143 0.00045 0.00000 0.00075 0.00066 1.98209 A7 1.83483 0.00255 0.00000 -0.01872 -0.01876 1.81607 A8 1.93331 0.00011 0.00000 0.00888 0.00865 1.94196 A9 1.99924 -0.00208 0.00000 0.00972 0.00980 2.00904 A10 2.00225 -0.00218 0.00000 -0.00514 -0.00483 1.99742 A11 1.74459 -0.00008 0.00000 0.00217 0.00183 1.74642 A12 1.94200 0.00154 0.00000 0.00110 0.00113 1.94313 A13 2.01866 0.00309 0.00000 -0.00406 -0.00433 2.01433 A14 2.16356 -0.00205 0.00000 0.00265 0.00222 2.16578 A15 2.09864 -0.00103 0.00000 -0.00167 -0.00200 2.09664 A16 1.96320 0.00056 0.00000 -0.00884 -0.00735 1.95585 A17 1.81548 0.00229 0.00000 0.01270 0.01373 1.82921 A18 1.81554 -0.00038 0.00000 0.00397 0.00073 1.81627 A19 1.36486 -0.00006 0.00000 0.07511 0.07542 1.44028 A20 1.85588 0.00024 0.00000 -0.00226 -0.00228 1.85360 A21 1.89432 0.00139 0.00000 0.01449 0.01441 1.90873 A22 2.04605 -0.00305 0.00000 -0.02910 -0.02809 2.01797 A23 1.97143 -0.00104 0.00000 -0.00433 -0.00353 1.96789 A24 1.83663 0.00108 0.00000 0.00191 -0.00032 1.83630 A25 1.86239 0.00122 0.00000 0.01794 0.01830 1.88069 A26 1.46955 -0.00070 0.00000 -0.04173 -0.04153 1.42802 A27 1.83822 -0.00044 0.00000 -0.00536 -0.00525 1.83297 A28 2.01384 0.00069 0.00000 0.00167 0.00170 2.01555 A29 1.89139 -0.00115 0.00000 0.00200 0.00192 1.89331 A30 1.82969 0.00040 0.00000 -0.00202 -0.00196 1.82773 A31 1.82020 0.00166 0.00000 0.00912 0.00863 1.82883 A32 2.04675 -0.00089 0.00000 -0.00495 -0.00465 2.04211 A33 1.86660 0.00010 0.00000 -0.00045 -0.00054 1.86605 A34 1.81178 0.00349 0.00000 -0.00602 -0.00598 1.80580 A35 2.10457 -0.00293 0.00000 -0.01526 -0.01540 2.08916 A36 1.81286 -0.00137 0.00000 0.01207 0.01199 1.82485 A37 1.98674 -0.00030 0.00000 0.00703 0.00665 1.99340 A38 1.90566 -0.00019 0.00000 -0.00568 -0.00549 1.90017 A39 1.82984 0.00120 0.00000 0.00866 0.00903 1.83887 A40 1.09275 0.00215 0.00000 0.02370 0.02232 1.11508 A41 1.92439 0.00070 0.00000 0.01425 0.01440 1.93879 A42 1.92559 0.00007 0.00000 -0.00670 -0.00664 1.91894 A43 1.91930 0.00001 0.00000 -0.00510 -0.00508 1.91422 A44 1.89020 -0.00022 0.00000 0.00449 0.00332 1.89352 A45 1.90296 -0.00055 0.00000 -0.01505 -0.01459 1.88837 A46 1.90089 -0.00002 0.00000 0.00808 0.00859 1.90948 A47 1.90936 0.00030 0.00000 -0.00037 -0.00199 1.90737 A48 1.90875 -0.00091 0.00000 0.01179 0.00674 1.91550 D1 -3.10293 -0.00174 0.00000 0.00174 0.00192 -3.10101 D2 1.02653 -0.00123 0.00000 -0.01005 -0.00992 1.01662 D3 0.06922 -0.00164 0.00000 -0.01824 -0.01835 0.05087 D4 -2.08450 -0.00113 0.00000 -0.03002 -0.03019 -2.11469 D5 0.07087 -0.00078 0.00000 0.00846 0.00824 0.07911 D6 3.13922 -0.00063 0.00000 -0.04011 -0.04047 3.09875 D7 -3.10214 -0.00086 0.00000 0.02922 0.02916 -3.07298 D8 -0.03379 -0.00072 0.00000 -0.01934 -0.01955 -0.05334 D9 -1.41874 0.00262 0.00000 0.00808 0.00801 -1.41073 D10 2.61395 0.00202 0.00000 0.01607 0.01632 2.63027 D11 0.57370 0.00322 0.00000 0.00413 0.00421 0.57791 D12 2.69775 0.00293 0.00000 -0.00429 -0.00444 2.69332 D13 0.44726 0.00233 0.00000 0.00371 0.00387 0.45113 D14 -1.59299 0.00354 0.00000 -0.00824 -0.00823 -1.60122 D15 1.04920 -0.00048 0.00000 0.00272 0.00224 1.05144 D16 -2.02209 -0.00057 0.00000 0.04914 0.04868 -1.97341 D17 -3.06172 -0.00144 0.00000 -0.01042 -0.01067 -3.07239 D18 0.15018 -0.00152 0.00000 0.03600 0.03577 0.18595 D19 -0.84776 -0.00093 0.00000 0.00662 0.00666 -0.84110 D20 2.36415 -0.00102 0.00000 0.05304 0.05310 2.41724 D21 -1.06078 0.00013 0.00000 -0.05373 -0.05292 -1.11370 D22 3.09666 0.00046 0.00000 -0.05528 -0.05539 3.04127 D23 0.98654 -0.00014 0.00000 -0.07029 -0.07116 0.91539 D24 3.09433 -0.00050 0.00000 -0.04846 -0.04775 3.04658 D25 0.96858 -0.00017 0.00000 -0.05001 -0.05021 0.91836 D26 -1.14154 -0.00077 0.00000 -0.06502 -0.06598 -1.20752 D27 1.01572 -0.00129 0.00000 -0.04878 -0.04802 0.96769 D28 -1.11003 -0.00096 0.00000 -0.05032 -0.05049 -1.16053 D29 3.06304 -0.00156 0.00000 -0.06534 -0.06626 2.99678 D30 2.32906 0.00285 0.00000 -0.00312 -0.00344 2.32562 D31 -1.94566 0.00342 0.00000 -0.00822 -0.00837 -1.95404 D32 0.38931 0.00165 0.00000 -0.01184 -0.01162 0.37770 D33 0.37766 0.00072 0.00000 0.01377 0.01370 0.39136 D34 2.38611 0.00128 0.00000 0.00868 0.00877 2.39488 D35 -1.56209 -0.00049 0.00000 0.00505 0.00553 -1.55656 D36 -1.74463 0.00261 0.00000 0.01803 0.01778 -1.72686 D37 0.26383 0.00317 0.00000 0.01294 0.01284 0.27667 D38 2.59880 0.00141 0.00000 0.00931 0.00960 2.60841 D39 1.75862 0.00313 0.00000 0.00835 0.00938 1.76799 D40 -2.57085 0.00418 0.00000 0.01607 0.01446 -2.55639 D41 -2.12805 -0.00035 0.00000 0.11689 0.11698 -2.01107 D42 -0.05216 0.00092 0.00000 0.13072 0.13116 0.07900 D43 1.97300 0.00251 0.00000 0.15119 0.15112 2.12412 D44 2.20146 -0.00305 0.00000 0.10376 0.10379 2.30525 D45 -2.00584 -0.00178 0.00000 0.11759 0.11797 -1.88786 D46 0.01932 -0.00020 0.00000 0.13806 0.13794 0.15726 D47 -2.27531 -0.00148 0.00000 -0.07228 -0.07265 -2.34796 D48 -0.21679 -0.00007 0.00000 -0.07519 -0.07478 -0.29157 D49 -0.22840 -0.00044 0.00000 -0.04683 -0.04751 -0.27591 D50 0.91429 0.00007 0.00000 0.01591 0.01597 0.93026 D51 -1.13918 -0.00051 0.00000 0.01185 0.01149 -1.12769 D52 3.13425 -0.00201 0.00000 0.00092 0.00257 3.13682 D53 -1.87305 0.00106 0.00000 -0.13462 -0.13407 -2.00711 D54 0.18469 0.00037 0.00000 -0.15300 -0.15297 0.03171 D55 2.28340 0.00032 0.00000 -0.14824 -0.14814 2.13526 D56 -0.72264 0.00144 0.00000 -0.00316 -0.00290 -0.72554 D57 0.07510 -0.00125 0.00000 -0.00896 -0.00923 0.06587 D58 -2.05710 -0.00202 0.00000 -0.00728 -0.00769 -2.06479 D59 2.06503 -0.00201 0.00000 -0.00511 -0.00565 2.05937 D60 0.65129 -0.00242 0.00000 0.00311 0.00293 0.65421 D61 2.97165 -0.00362 0.00000 -0.01685 -0.01743 2.95422 D62 -1.27375 -0.00242 0.00000 -0.00550 -0.00571 -1.27946 D63 -1.30057 -0.00222 0.00000 0.00416 0.00409 -1.29648 D64 1.01979 -0.00342 0.00000 -0.01581 -0.01627 1.00353 D65 3.05758 -0.00222 0.00000 -0.00446 -0.00455 3.05304 D66 2.96898 -0.00340 0.00000 0.00297 0.00303 2.97200 D67 -0.99385 -0.00460 0.00000 -0.01700 -0.01733 -1.01118 D68 1.04394 -0.00340 0.00000 -0.00564 -0.00561 1.03833 D69 0.76276 0.00578 0.00000 0.02716 0.02733 0.79009 D70 -1.40741 0.00362 0.00000 0.04333 0.04382 -1.36358 D71 2.79435 0.00322 0.00000 0.04074 0.04086 2.83521 D72 -1.76559 0.00000 0.00000 -0.01998 -0.02001 -1.78560 D73 0.34284 0.00036 0.00000 -0.01676 -0.01725 0.32559 D74 2.40885 -0.00010 0.00000 -0.01298 -0.01329 2.39555 D75 1.77882 0.00052 0.00000 0.12910 0.12898 1.90779 D76 -0.32886 -0.00024 0.00000 0.11287 0.11326 -0.21561 D77 -2.39619 0.00056 0.00000 0.12379 0.12401 -2.27218 Item Value Threshold Converged? Maximum Force 0.006241 0.000450 NO RMS Force 0.001926 0.000300 NO Maximum Displacement 0.259556 0.001800 NO RMS Displacement 0.052317 0.001200 NO Predicted change in Energy=-1.952548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927222 -0.733201 1.450931 2 6 0 1.073904 -1.264677 0.038204 3 6 0 1.235166 1.305200 0.186091 4 6 0 1.069263 0.599461 1.518779 5 1 0 0.738127 -1.376511 2.304636 6 1 0 0.962022 1.177157 2.431710 7 6 0 -0.063297 -0.584947 -0.793928 8 1 0 0.002230 -0.857777 -1.854936 9 6 0 -0.069632 0.966401 -0.585062 10 1 0 -0.087796 1.524445 -1.535499 11 1 0 1.414459 2.373386 0.323290 12 1 0 0.924923 -2.342121 -0.062965 13 6 0 2.305481 0.662043 -0.785594 14 1 0 1.808331 0.608567 -1.760025 15 1 0 3.200443 1.263171 -0.963116 16 6 0 2.516872 -0.786178 -0.378238 17 1 0 3.097239 -1.374466 -1.096331 18 1 0 3.093793 -0.811809 0.550752 19 6 0 -1.972140 0.037401 0.365058 20 1 0 -1.938460 -0.189742 1.441093 21 8 0 -1.371558 -0.994785 -0.391672 22 8 0 -1.281438 1.245072 0.104623 23 1 0 -3.016847 0.137196 0.040631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516503 0.000000 3 C 2.418621 2.579175 0.000000 4 C 1.341926 2.380574 1.517118 0.000000 5 H 1.085549 2.293898 3.453528 2.152136 0.000000 6 H 2.147698 3.421103 2.265791 1.085669 2.566613 7 C 2.458149 1.564513 2.493812 2.834453 3.296961 8 H 3.435096 2.213149 3.219378 3.826755 4.255898 9 C 2.833308 2.583378 1.553049 2.420304 3.806845 10 H 3.878917 3.406654 2.182240 3.394554 4.883066 11 H 3.340637 3.665072 1.091783 2.166833 4.294751 12 H 2.209187 1.092390 3.668955 3.343000 2.563753 13 C 2.974617 2.430571 1.582212 2.615776 4.020177 14 H 3.589838 2.698528 2.145037 3.361080 4.648370 15 H 3.870485 3.451785 2.277006 3.337999 4.869202 16 C 2.423974 1.576243 2.516962 2.759391 3.272650 17 H 3.407160 2.322307 3.506071 3.853294 4.139081 18 H 2.347452 2.132545 2.840634 2.650940 2.990679 19 C 3.190493 3.328757 3.453427 3.301078 3.620312 20 H 2.916775 3.492551 3.725826 3.110510 3.052580 21 O 2.957702 2.497582 3.524025 3.485548 3.444787 22 O 3.256423 3.442512 2.518640 2.818234 3.973839 23 H 4.278109 4.324291 4.411916 4.369771 4.638626 6 7 8 9 10 6 H 0.000000 7 C 3.815892 0.000000 8 H 4.841228 1.097483 0.000000 9 C 3.195253 1.565358 2.223819 0.000000 10 H 4.118432 2.236082 2.405229 1.102304 0.000000 11 H 2.465988 3.490511 4.144812 2.237685 2.536251 12 H 4.313942 2.144422 2.503158 3.494001 4.259612 13 C 3.524382 2.676968 2.959444 2.402916 2.652144 14 H 4.313952 2.420911 2.328341 2.243954 2.117674 15 H 4.067280 3.754485 3.939838 3.305205 3.347895 16 C 3.764047 2.621176 2.917051 3.131184 3.669132 17 H 4.849433 3.271663 3.228240 3.971162 4.329088 18 H 3.469645 3.439018 3.917551 3.802547 4.464643 19 C 3.765555 2.318243 3.102879 2.320627 3.061727 20 H 3.355970 2.944102 3.882828 2.989061 3.901730 21 O 4.258452 1.428749 2.011767 2.361919 3.050067 22 O 3.233120 2.374917 3.147960 1.421899 2.047640 23 H 4.757119 3.153005 3.701077 3.124924 3.603884 11 12 13 14 15 11 H 0.000000 12 H 4.756558 0.000000 13 C 2.225362 3.384248 0.000000 14 H 2.758609 3.516672 1.095233 0.000000 15 H 2.465189 4.357337 1.092623 1.732497 0.000000 16 C 3.419108 2.248257 1.519200 2.087266 2.238120 17 H 4.346662 2.592905 2.206991 2.456460 2.643014 18 H 3.607959 2.724426 2.139976 3.001595 2.570742 19 C 4.114319 3.773368 4.473502 4.374262 5.479249 20 H 4.365910 3.885085 4.867720 4.992283 5.856577 21 O 4.429180 2.682757 4.052267 3.815078 5.131091 22 O 2.930660 4.214744 3.741443 3.664522 4.607347 23 H 4.971610 4.657821 5.411588 5.171740 6.397657 16 17 18 19 20 16 C 0.000000 17 H 1.094791 0.000000 18 H 1.093854 1.740539 0.000000 19 C 4.624067 5.461468 5.139973 0.000000 20 H 4.849297 5.761975 5.148130 1.100263 0.000000 21 O 3.894044 4.539917 4.567384 1.413771 2.080504 22 O 4.334315 5.241859 4.855146 1.415403 2.067975 23 H 5.625843 6.399989 6.204898 1.098464 1.797526 21 22 23 21 O 0.000000 22 O 2.295951 0.000000 23 H 2.043342 2.059885 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526767 -0.705053 1.450370 2 6 0 0.762621 -1.265393 0.061064 3 6 0 0.780264 1.312489 0.140793 4 6 0 0.594576 0.634703 1.485328 5 1 0 0.335375 -1.334613 2.313760 6 1 0 0.417268 1.229943 2.375793 7 6 0 -0.372028 -0.671099 -0.837317 8 1 0 -0.246150 -0.968270 -1.886275 9 6 0 -0.469999 0.882639 -0.674088 10 1 0 -0.476646 1.413217 -1.640275 11 1 0 0.896314 2.392140 0.254259 12 1 0 0.675743 -2.351672 -0.014881 13 6 0 1.924406 0.702760 -0.766162 14 1 0 1.473503 0.596228 -1.758569 15 1 0 2.792943 1.346744 -0.923494 16 6 0 2.194754 -0.720379 -0.308389 17 1 0 2.836194 -1.295220 -0.984171 18 1 0 2.731421 -0.689684 0.644272 19 6 0 -2.359729 -0.122772 0.222225 20 1 0 -2.360664 -0.318851 1.304875 21 8 0 -1.672813 -1.140627 -0.478392 22 8 0 -1.723671 1.113300 -0.044090 23 1 0 -3.393225 -0.088715 -0.148381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0776173 1.1621998 1.0689814 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9023375955 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.25D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998507 0.054133 0.000667 0.007214 Ang= 6.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.578358154 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0092 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 -0.000935018 0.003932916 -0.000782738 2 6 -0.002890737 -0.006326765 0.002882280 3 6 -0.001616684 -0.002171913 -0.000859456 4 6 0.003642585 -0.002497825 0.000664253 5 1 -0.000203261 -0.000065122 -0.000057517 6 1 0.001942522 -0.000711245 0.000492147 7 6 -0.004155214 0.003327627 -0.008238835 8 1 0.003835620 0.000668843 0.001300157 9 6 -0.000774890 0.000622730 -0.003299577 10 1 -0.000254767 -0.003204096 0.001286686 11 1 -0.004219250 0.001099596 -0.002947499 12 1 0.003080642 -0.001193491 0.004522184 13 6 -0.003828742 0.002866375 -0.004105413 14 1 0.004964103 0.006255335 -0.004738333 15 1 0.003034849 -0.001223522 0.009211733 16 6 -0.000264738 0.002968047 0.009898932 17 1 -0.010072094 -0.001507279 -0.006528556 18 1 0.004096860 -0.002442158 -0.001968996 19 6 0.000157208 0.000337986 -0.000582730 20 1 0.000899495 -0.000151707 0.000050540 21 8 0.002840409 -0.000357066 0.003231630 22 8 0.000611307 -0.000404291 0.000259352 23 1 0.000109795 0.000177027 0.000309755 ------------------------------------------------------------------- Cartesian Forces: Max 0.010072094 RMS 0.003456301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007117432 RMS 0.002004546 Search for a saddle point. Step number 32 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 25 26 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00025 0.00440 0.00460 0.01219 0.01354 Eigenvalues --- 0.01495 0.02352 0.02518 0.02846 0.03037 Eigenvalues --- 0.03765 0.03838 0.04238 0.04561 0.04771 Eigenvalues --- 0.05259 0.05569 0.06420 0.06917 0.07689 Eigenvalues --- 0.07974 0.08410 0.08644 0.09290 0.09440 Eigenvalues --- 0.09958 0.10819 0.11033 0.11577 0.11680 Eigenvalues --- 0.12481 0.13814 0.14345 0.16389 0.17713 Eigenvalues --- 0.17959 0.20963 0.21967 0.22629 0.23901 Eigenvalues --- 0.24724 0.26081 0.26715 0.27905 0.30393 Eigenvalues --- 0.31526 0.32020 0.32099 0.33004 0.33320 Eigenvalues --- 0.34400 0.34759 0.34956 0.35156 0.35845 Eigenvalues --- 0.35995 0.41063 0.43130 0.44944 0.47002 Eigenvalues --- 0.52162 0.63705 1.16383 Eigenvectors required to have negative eigenvalues: R14 D67 D68 D64 D31 1 -0.37372 -0.23233 -0.21922 -0.21814 0.21537 D65 D37 D30 D34 D66 1 -0.20504 0.20234 0.18319 0.18087 -0.17817 RFO step: Lambda0=1.380333098D-02 Lambda=-3.00794987D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.04282437 RMS(Int)= 0.00410586 Iteration 2 RMS(Cart)= 0.00478114 RMS(Int)= 0.00058624 Iteration 3 RMS(Cart)= 0.00000866 RMS(Int)= 0.00058620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86577 -0.00244 0.00000 0.00504 0.00505 2.87083 R2 2.53587 -0.00155 0.00000 0.00414 0.00413 2.54000 R3 2.05139 0.00003 0.00000 -0.00019 -0.00019 2.05120 R4 2.06432 0.00034 0.00000 0.00020 0.00020 2.06452 R5 2.97867 0.00116 0.00000 0.01231 0.01231 2.99098 R6 2.86694 0.00352 0.00000 -0.00004 -0.00006 2.86688 R7 2.93484 0.00096 0.00000 0.00187 0.00209 2.93693 R8 2.06317 0.00001 0.00000 -0.00026 -0.00026 2.06291 R9 2.98995 -0.00217 0.00000 0.01402 0.01369 3.00363 R10 2.05162 -0.00016 0.00000 -0.00010 -0.00010 2.05152 R11 2.07394 -0.00245 0.00000 0.00194 0.00203 2.07598 R12 2.95810 -0.00082 0.00000 0.00077 -0.00031 2.95778 R13 2.69994 -0.00174 0.00000 0.00163 0.00188 2.70182 R14 6.10049 -0.00207 0.00000 0.25071 0.25009 6.35057 R15 2.08305 -0.00190 0.00000 -0.00398 -0.00471 2.07834 R16 2.68700 -0.00114 0.00000 -0.00541 -0.00589 2.68111 R17 4.00182 -0.00008 0.00000 -0.10974 -0.10876 3.89306 R18 2.06969 0.00208 0.00000 0.00166 0.00186 2.07155 R19 2.06476 0.00032 0.00000 -0.00139 -0.00139 2.06337 R20 2.87087 0.00484 0.00000 -0.00323 -0.00243 2.86844 R21 2.06885 0.00125 0.00000 0.01951 0.01996 2.08882 R22 2.06708 0.00055 0.00000 -0.00118 -0.00118 2.06591 R23 2.07920 0.00011 0.00000 -0.00171 -0.00171 2.07748 R24 2.67164 -0.00049 0.00000 0.00097 0.00155 2.67319 R25 2.67472 -0.00109 0.00000 -0.00443 -0.00427 2.67046 R26 2.07580 -0.00018 0.00000 -0.00070 -0.00070 2.07510 A1 1.96590 0.00025 0.00000 -0.00077 -0.00091 1.96499 A2 2.14334 -0.00019 0.00000 0.00078 0.00076 2.14410 A3 2.17390 -0.00006 0.00000 0.00018 0.00016 2.17406 A4 2.00286 0.00076 0.00000 0.00340 0.00332 2.00618 A5 1.80110 -0.00295 0.00000 -0.00436 -0.00416 1.79694 A6 1.98209 0.00088 0.00000 0.01158 0.01161 1.99370 A7 1.81607 0.00386 0.00000 -0.00024 -0.00022 1.81585 A8 1.94196 -0.00022 0.00000 0.00023 0.00005 1.94201 A9 2.00904 -0.00295 0.00000 0.01171 0.01196 2.02100 A10 1.99742 -0.00223 0.00000 0.01440 0.01485 2.01227 A11 1.74642 -0.00008 0.00000 -0.01492 -0.01562 1.73080 A12 1.94313 0.00158 0.00000 -0.01058 -0.01042 1.93271 A13 2.01433 0.00430 0.00000 -0.00036 -0.00050 2.01383 A14 2.16578 -0.00292 0.00000 0.00337 0.00336 2.16915 A15 2.09664 -0.00126 0.00000 -0.00103 -0.00102 2.09562 A16 1.95585 0.00195 0.00000 -0.00467 -0.00477 1.95108 A17 1.82921 0.00178 0.00000 -0.00115 -0.00088 1.82833 A18 1.81627 -0.00021 0.00000 -0.00267 -0.00356 1.81270 A19 1.44028 -0.00165 0.00000 -0.04897 -0.04920 1.39108 A20 1.85360 0.00089 0.00000 -0.01339 -0.01282 1.84078 A21 1.90873 0.00099 0.00000 -0.01347 -0.01333 1.89540 A22 2.01797 -0.00250 0.00000 0.02210 0.02238 2.04035 A23 1.96789 -0.00120 0.00000 0.01794 0.01719 1.98508 A24 1.83630 0.00062 0.00000 0.00492 0.00392 1.84022 A25 1.88069 0.00106 0.00000 -0.01562 -0.01480 1.86589 A26 1.42802 -0.00056 0.00000 -0.00833 -0.00964 1.41838 A27 1.83297 -0.00015 0.00000 -0.02257 -0.02415 1.80881 A28 2.01555 0.00095 0.00000 0.00956 0.00996 2.02550 A29 1.89331 -0.00197 0.00000 -0.00250 -0.00335 1.88996 A30 1.82773 0.00011 0.00000 0.00176 0.00166 1.82939 A31 1.82883 0.00193 0.00000 -0.02241 -0.02075 1.80808 A32 2.04211 -0.00054 0.00000 0.02663 0.02612 2.06823 A33 1.86605 -0.00014 0.00000 0.02425 0.02200 1.88806 A34 1.80580 0.00560 0.00000 -0.01730 -0.01759 1.78821 A35 2.08916 -0.00303 0.00000 0.01954 0.01957 2.10874 A36 1.82485 -0.00267 0.00000 -0.00583 -0.00572 1.81913 A37 1.99340 -0.00176 0.00000 0.01603 0.01641 2.00981 A38 1.90017 0.00016 0.00000 -0.00242 -0.00276 1.89741 A39 1.83887 0.00161 0.00000 -0.01271 -0.01280 1.82607 A40 1.11508 0.00372 0.00000 -0.05225 -0.05198 1.06310 A41 1.93879 -0.00043 0.00000 0.00108 0.00132 1.94011 A42 1.91894 -0.00055 0.00000 0.01337 0.01357 1.93252 A43 1.91422 0.00034 0.00000 -0.00198 -0.00198 1.91224 A44 1.89352 0.00031 0.00000 -0.00752 -0.00845 1.88507 A45 1.88837 0.00023 0.00000 0.00189 0.00209 1.89046 A46 1.90948 0.00012 0.00000 -0.00725 -0.00699 1.90250 A47 1.90737 0.00017 0.00000 0.00186 0.00084 1.90821 A48 1.91550 -0.00063 0.00000 -0.00312 -0.00589 1.90961 D1 -3.10101 -0.00208 0.00000 0.02129 0.02126 -3.07975 D2 1.01662 -0.00153 0.00000 0.00790 0.00771 1.02433 D3 0.05087 -0.00171 0.00000 0.00178 0.00173 0.05261 D4 -2.11469 -0.00116 0.00000 -0.01161 -0.01182 -2.12651 D5 0.07911 -0.00140 0.00000 -0.00923 -0.00943 0.06967 D6 3.09875 -0.00030 0.00000 0.00939 0.00933 3.10808 D7 -3.07298 -0.00178 0.00000 0.01068 0.01049 -3.06249 D8 -0.05334 -0.00068 0.00000 0.02931 0.02926 -0.02409 D9 -1.41073 0.00209 0.00000 -0.02857 -0.02833 -1.43906 D10 2.63027 0.00167 0.00000 -0.04962 -0.04972 2.58055 D11 0.57791 0.00345 0.00000 -0.04019 -0.04012 0.53779 D12 2.69332 0.00268 0.00000 -0.03657 -0.03643 2.65689 D13 0.45113 0.00225 0.00000 -0.05763 -0.05783 0.39330 D14 -1.60122 0.00404 0.00000 -0.04819 -0.04823 -1.64945 D15 1.05144 -0.00030 0.00000 0.01930 0.01892 1.07036 D16 -1.97341 -0.00120 0.00000 0.00114 0.00068 -1.97273 D17 -3.07239 -0.00067 0.00000 0.03670 0.03683 -3.03556 D18 0.18595 -0.00157 0.00000 0.01855 0.01859 0.20454 D19 -0.84110 -0.00119 0.00000 0.03215 0.03254 -0.80856 D20 2.41724 -0.00210 0.00000 0.01400 0.01430 2.43154 D21 -1.11370 0.00062 0.00000 0.01405 0.01440 -1.09930 D22 3.04127 0.00098 0.00000 0.00806 0.00874 3.05001 D23 0.91539 0.00060 0.00000 0.02347 0.02301 0.93840 D24 3.04658 -0.00048 0.00000 0.00567 0.00584 3.05243 D25 0.91836 -0.00012 0.00000 -0.00032 0.00018 0.91854 D26 -1.20752 -0.00051 0.00000 0.01509 0.01445 -1.19307 D27 0.96769 -0.00129 0.00000 0.02092 0.02131 0.98900 D28 -1.16053 -0.00093 0.00000 0.01494 0.01565 -1.14488 D29 2.99678 -0.00131 0.00000 0.03034 0.02992 3.02670 D30 2.32562 0.00369 0.00000 -0.08856 -0.08755 2.23807 D31 -1.95404 0.00422 0.00000 -0.09613 -0.09617 -2.05021 D32 0.37770 0.00240 0.00000 -0.05155 -0.05195 0.32575 D33 0.39136 0.00032 0.00000 -0.08410 -0.08267 0.30869 D34 2.39488 0.00086 0.00000 -0.09167 -0.09128 2.30360 D35 -1.55656 -0.00096 0.00000 -0.04709 -0.04706 -1.60362 D36 -1.72686 0.00226 0.00000 -0.08768 -0.08664 -1.81350 D37 0.27667 0.00279 0.00000 -0.09525 -0.09526 0.18141 D38 2.60841 0.00097 0.00000 -0.05067 -0.05104 2.55737 D39 1.76799 0.00155 0.00000 0.01552 0.01489 1.78288 D40 -2.55639 0.00315 0.00000 0.00966 0.00812 -2.54827 D41 -2.01107 -0.00042 0.00000 -0.06537 -0.06565 -2.07673 D42 0.07900 0.00068 0.00000 -0.08028 -0.08063 -0.00164 D43 2.12412 0.00170 0.00000 -0.08673 -0.08705 2.03707 D44 2.30525 -0.00324 0.00000 -0.06051 -0.06063 2.24462 D45 -1.88786 -0.00214 0.00000 -0.07542 -0.07561 -1.96347 D46 0.15726 -0.00112 0.00000 -0.08187 -0.08203 0.07523 D47 -2.34796 -0.00174 0.00000 0.03292 0.03338 -2.31458 D48 -0.29157 0.00110 0.00000 0.02607 0.02616 -0.26540 D49 -0.27591 0.00045 0.00000 0.00463 0.00461 -0.27130 D50 0.93026 0.00010 0.00000 0.03628 0.03559 0.96584 D51 -1.12769 -0.00092 0.00000 0.05078 0.04993 -1.07776 D52 3.13682 -0.00165 0.00000 0.04447 0.04491 -3.10146 D53 -2.00711 0.00069 0.00000 0.11016 0.11021 -1.89690 D54 0.03171 0.00084 0.00000 0.10902 0.10939 0.14110 D55 2.13526 0.00030 0.00000 0.12465 0.12395 2.25921 D56 -0.72554 0.00074 0.00000 -0.10019 -0.10135 -0.82690 D57 0.06587 -0.00090 0.00000 0.09349 0.09431 0.16018 D58 -2.06479 -0.00196 0.00000 0.09254 0.09362 -1.97117 D59 2.05937 -0.00235 0.00000 0.07220 0.07317 2.13254 D60 0.65421 -0.00286 0.00000 0.04523 0.04488 0.69910 D61 2.95422 -0.00353 0.00000 0.06835 0.06812 3.02234 D62 -1.27946 -0.00248 0.00000 0.06062 0.06020 -1.21925 D63 -1.29648 -0.00276 0.00000 0.08229 0.08275 -1.21372 D64 1.00353 -0.00343 0.00000 0.10542 0.10599 1.10952 D65 3.05304 -0.00238 0.00000 0.09768 0.09807 -3.13207 D66 2.97200 -0.00395 0.00000 0.08133 0.08141 3.05341 D67 -1.01118 -0.00462 0.00000 0.10445 0.10465 -0.90653 D68 1.03833 -0.00357 0.00000 0.09672 0.09673 1.13506 D69 0.79009 0.00712 0.00000 0.00516 0.00494 0.79503 D70 -1.36358 0.00337 0.00000 -0.00299 -0.00375 -1.36733 D71 2.83521 0.00309 0.00000 -0.00059 -0.00094 2.83427 D72 -1.78560 0.00026 0.00000 0.02843 0.02853 -1.75707 D73 0.32559 -0.00048 0.00000 0.04077 0.04064 0.36623 D74 2.39555 -0.00004 0.00000 0.02901 0.02883 2.42438 D75 1.90779 -0.00086 0.00000 -0.09224 -0.09239 1.81540 D76 -0.21561 -0.00019 0.00000 -0.09706 -0.09699 -0.31259 D77 -2.27218 -0.00071 0.00000 -0.09091 -0.09082 -2.36300 Item Value Threshold Converged? Maximum Force 0.007117 0.000450 NO RMS Force 0.002005 0.000300 NO Maximum Displacement 0.168024 0.001800 NO RMS Displacement 0.043504 0.001200 NO Predicted change in Energy= 6.191359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904744 -0.758899 1.430396 2 6 0 1.085489 -1.273045 0.012339 3 6 0 1.225607 1.296646 0.194172 4 6 0 1.029721 0.576706 1.515108 5 1 0 0.689472 -1.411763 2.270412 6 1 0 0.906884 1.145473 2.431614 7 6 0 -0.057411 -0.579351 -0.804492 8 1 0 -0.033345 -0.854858 -1.867671 9 6 0 -0.066443 0.973270 -0.606724 10 1 0 -0.045923 1.539732 -1.549211 11 1 0 1.425536 2.358757 0.347908 12 1 0 0.931726 -2.347577 -0.111294 13 6 0 2.299269 0.658413 -0.788820 14 1 0 1.755448 0.557623 -1.735286 15 1 0 3.162054 1.283504 -1.027728 16 6 0 2.541506 -0.777911 -0.361795 17 1 0 3.183310 -1.368154 -1.041141 18 1 0 3.077424 -0.774910 0.591061 19 6 0 -1.941392 0.059910 0.389776 20 1 0 -1.849545 -0.116615 1.470973 21 8 0 -1.349713 -0.989897 -0.351090 22 8 0 -1.303019 1.266435 0.024046 23 1 0 -3.003090 0.119796 0.115878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519177 0.000000 3 C 2.420014 2.579925 0.000000 4 C 1.344112 2.383905 1.517088 0.000000 5 H 1.085449 2.296729 3.454518 2.154128 0.000000 6 H 2.151528 3.425495 2.265079 1.085619 2.571519 7 C 2.439816 1.566730 2.482505 2.810492 3.271968 8 H 3.430228 2.227354 3.234985 3.823961 4.237492 9 C 2.844903 2.599253 1.554156 2.420952 3.812834 10 H 3.881434 3.410315 2.171466 3.387400 4.882791 11 H 3.341076 3.663090 1.091643 2.166732 4.295886 12 H 2.213918 1.092495 3.668792 3.347569 2.570400 13 C 2.979663 2.417778 1.589455 2.631827 4.029389 14 H 3.532487 2.618088 2.133001 3.330480 4.589161 15 H 3.912702 3.453956 2.289769 3.392996 4.925024 16 C 2.427200 1.582757 2.518825 2.764642 3.280291 17 H 3.416365 2.349409 3.529839 3.867148 4.145783 18 H 2.329222 2.133276 2.806794 2.621796 2.987995 19 C 3.139082 3.328849 3.405534 3.218845 3.553035 20 H 2.828478 3.475538 3.617193 2.961894 2.960257 21 O 2.882643 2.478398 3.486813 3.405678 3.347912 22 O 3.309685 3.486268 2.534523 2.853185 4.023546 23 H 4.215594 4.320556 4.390101 4.293038 4.541223 6 7 8 9 10 6 H 0.000000 7 C 3.791736 0.000000 8 H 4.834171 1.098560 0.000000 9 C 3.195077 1.565192 2.221066 0.000000 10 H 4.112207 2.246164 2.415707 1.099810 0.000000 11 H 2.466351 3.487067 4.167067 2.248755 2.536741 12 H 4.320693 2.141387 2.498886 3.502830 4.258471 13 C 3.542197 2.662000 2.982448 2.393509 2.618175 14 H 4.292864 2.333568 2.283070 2.183048 2.060121 15 H 4.131815 3.726261 3.935565 3.270578 3.260170 16 C 3.764907 2.643818 2.983863 3.150876 3.670996 17 H 4.853912 3.343723 3.360579 4.028880 4.375143 18 H 3.433183 3.437005 3.965935 3.791401 4.437751 19 C 3.668818 2.320413 3.094109 2.311423 3.089070 20 H 3.180188 2.933191 3.871709 2.946884 3.888194 21 O 4.170788 1.429743 2.012728 2.359270 3.087780 22 O 3.270273 2.375908 3.112965 1.418781 2.032270 23 H 4.658599 3.164319 3.701865 3.142367 3.678801 11 12 13 14 15 11 H 0.000000 12 H 4.754397 0.000000 13 C 2.224124 3.371229 0.000000 14 H 2.773557 3.428710 1.096220 0.000000 15 H 2.462527 4.358780 1.091886 1.733806 0.000000 16 C 3.404079 2.262297 1.517912 2.070752 2.253438 17 H 4.348459 2.625550 2.225347 2.495845 2.651778 18 H 3.550736 2.751473 2.136355 2.989173 2.620060 19 C 4.077090 3.781782 4.441903 4.293045 5.436145 20 H 4.256160 3.900799 4.787483 4.871413 5.772345 21 O 4.405007 2.665663 4.027853 3.735349 5.097277 22 O 2.956868 4.251292 3.742582 3.598872 4.587309 23 H 4.967848 4.649980 5.405885 5.124664 6.377386 16 17 18 19 20 16 C 0.000000 17 H 1.105355 0.000000 18 H 1.093231 1.739896 0.000000 19 C 4.622032 5.509035 5.091754 0.000000 20 H 4.803923 5.762525 5.048032 1.099356 0.000000 21 O 3.897003 4.600820 4.531380 1.414589 2.081434 22 O 4.371338 5.310634 4.865889 1.413146 2.074876 23 H 5.637073 6.467166 6.164329 1.098093 1.795226 21 22 23 21 O 0.000000 22 O 2.287781 0.000000 23 H 2.045272 2.052670 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512586 -0.840316 1.372966 2 6 0 0.796901 -1.260428 -0.059015 3 6 0 0.747854 1.298533 0.265517 4 6 0 0.539526 0.493773 1.534578 5 1 0 0.303383 -1.552469 2.164972 6 1 0 0.333216 1.000448 2.472280 7 6 0 -0.351134 -0.600280 -0.896191 8 1 0 -0.256713 -0.813208 -1.969774 9 6 0 -0.478351 0.934603 -0.617306 10 1 0 -0.452218 1.553359 -1.526173 11 1 0 0.865303 2.361336 0.485384 12 1 0 0.724873 -2.334194 -0.247124 13 6 0 1.909614 0.790372 -0.692841 14 1 0 1.420353 0.706707 -1.670246 15 1 0 2.737011 1.484555 -0.853272 16 6 0 2.230990 -0.648173 -0.330403 17 1 0 2.944484 -1.154689 -1.005812 18 1 0 2.718916 -0.662812 0.647794 19 6 0 -2.330522 -0.157512 0.230884 20 1 0 -2.278668 -0.388089 1.304535 21 8 0 -1.631836 -1.121725 -0.532787 22 8 0 -1.761331 1.107910 -0.036905 23 1 0 -3.379396 -0.153851 -0.094167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0823967 1.1686838 1.0733624 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.7256963292 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.60D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999165 -0.039836 0.004129 -0.008057 Ang= -4.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.571443473 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0092 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 -0.000768689 0.005428694 -0.000648145 2 6 -0.001550517 -0.004062186 0.003863989 3 6 0.000032304 -0.001587583 -0.001594237 4 6 0.006117244 -0.005291831 -0.000192117 5 1 0.000241472 -0.000130909 0.000087426 6 1 0.001336963 -0.000852216 0.000540434 7 6 -0.006678222 0.001568603 -0.009669038 8 1 0.004568848 0.000170589 0.001894565 9 6 0.001666490 0.003125271 -0.001837598 10 1 -0.000837297 -0.004008093 -0.000368299 11 1 -0.005429400 0.001559384 -0.002952515 12 1 0.003667064 -0.001051049 0.004855792 13 6 -0.007979509 0.000437878 -0.004761348 14 1 0.008079951 0.007216049 -0.005976011 15 1 0.004219805 -0.001040525 0.010389790 16 6 0.002233921 0.000714233 0.008081282 17 1 -0.014994334 0.001656856 -0.004305228 18 1 0.004700192 -0.002510798 -0.001301504 19 6 -0.001553186 -0.000335636 -0.002200916 20 1 0.001286450 -0.000050244 0.000187922 21 8 0.001182635 -0.001122125 0.002904082 22 8 0.000224823 0.000013006 0.002925821 23 1 0.000232990 0.000152633 0.000075855 ------------------------------------------------------------------- Cartesian Forces: Max 0.014994334 RMS 0.004094271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008091961 RMS 0.002401550 Search for a saddle point. Step number 33 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 26 27 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00223 0.00411 0.00479 0.00758 0.01378 Eigenvalues --- 0.01493 0.02351 0.02610 0.02849 0.03049 Eigenvalues --- 0.03744 0.03847 0.04236 0.04558 0.04745 Eigenvalues --- 0.05254 0.05550 0.06405 0.06916 0.07641 Eigenvalues --- 0.07978 0.08379 0.08616 0.09265 0.09477 Eigenvalues --- 0.09964 0.10692 0.11045 0.11468 0.11669 Eigenvalues --- 0.12347 0.13702 0.14359 0.16388 0.17682 Eigenvalues --- 0.17909 0.21075 0.21969 0.22572 0.24046 Eigenvalues --- 0.24823 0.25966 0.26765 0.27832 0.30441 Eigenvalues --- 0.31549 0.32015 0.32087 0.33000 0.33406 Eigenvalues --- 0.34327 0.34746 0.34957 0.35153 0.35844 Eigenvalues --- 0.35993 0.41280 0.43009 0.45026 0.47111 Eigenvalues --- 0.52081 0.64067 1.16661 Eigenvectors required to have negative eigenvalues: D18 D20 D16 D6 D37 1 -0.32212 -0.28570 -0.25986 0.24256 0.20021 D56 D36 D8 D57 D58 1 0.19006 0.19004 0.18179 -0.17522 -0.17500 RFO step: Lambda0=1.059578378D-02 Lambda=-1.03958306D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.06900942 RMS(Int)= 0.03292740 Iteration 2 RMS(Cart)= 0.02664057 RMS(Int)= 0.00502489 Iteration 3 RMS(Cart)= 0.00179703 RMS(Int)= 0.00460542 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00460541 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00460541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87083 -0.00375 0.00000 -0.02842 -0.03033 2.84050 R2 2.54000 -0.00425 0.00000 -0.03568 -0.03264 2.50736 R3 2.05120 0.00010 0.00000 0.00109 0.00109 2.05229 R4 2.06452 -0.00003 0.00000 -0.00345 -0.00345 2.06106 R5 2.99098 -0.00159 0.00000 -0.02869 -0.03198 2.95900 R6 2.86688 0.00364 0.00000 0.01304 0.01722 2.88410 R7 2.93693 0.00308 0.00000 -0.02982 -0.02993 2.90700 R8 2.06291 0.00011 0.00000 0.00215 0.00215 2.06506 R9 3.00363 -0.00261 0.00000 -0.01978 -0.01894 2.98469 R10 2.05152 -0.00014 0.00000 0.00031 0.00031 2.05183 R11 2.07598 -0.00348 0.00000 0.00952 0.00988 2.08586 R12 2.95778 0.00149 0.00000 0.03959 0.03817 2.99596 R13 2.70182 -0.00033 0.00000 -0.01551 -0.01539 2.68643 R14 6.35057 -0.00165 0.00000 -0.11177 -0.11228 6.23829 R15 2.07834 -0.00084 0.00000 0.02547 0.02508 2.10342 R16 2.68111 0.00082 0.00000 0.00090 0.00117 2.68228 R17 3.89306 0.00037 0.00000 -0.07484 -0.07352 3.81954 R18 2.07155 0.00126 0.00000 -0.00476 -0.00493 2.06663 R19 2.06337 0.00047 0.00000 0.00384 0.00384 2.06720 R20 2.86844 0.00369 0.00000 -0.02843 -0.02944 2.83900 R21 2.08882 -0.00504 0.00000 -0.05010 -0.04955 2.03927 R22 2.06591 0.00116 0.00000 0.00633 0.00633 2.07224 R23 2.07748 0.00030 0.00000 -0.00113 -0.00113 2.07635 R24 2.67319 -0.00048 0.00000 0.00134 0.00065 2.67384 R25 2.67046 -0.00006 0.00000 0.00784 0.00731 2.67777 R26 2.07510 -0.00024 0.00000 0.00543 0.00543 2.08052 A1 1.96499 -0.00030 0.00000 -0.01088 -0.00414 1.96085 A2 2.14410 0.00008 0.00000 0.00435 -0.00061 2.14350 A3 2.17406 0.00023 0.00000 0.00584 0.00088 2.17494 A4 2.00618 0.00070 0.00000 -0.00544 -0.00583 2.00036 A5 1.79694 -0.00308 0.00000 -0.00009 0.00207 1.79901 A6 1.99370 0.00032 0.00000 -0.02488 -0.02649 1.96721 A7 1.81585 0.00531 0.00000 0.03771 0.03832 1.85418 A8 1.94201 -0.00049 0.00000 -0.03444 -0.03911 1.90290 A9 2.02100 -0.00398 0.00000 -0.01957 -0.01510 2.00590 A10 2.01227 -0.00301 0.00000 0.06281 0.06383 2.07611 A11 1.73080 -0.00028 0.00000 -0.02505 -0.02687 1.70392 A12 1.93271 0.00232 0.00000 -0.01216 -0.01364 1.91906 A13 2.01383 0.00531 0.00000 0.02154 0.00976 2.02358 A14 2.16915 -0.00365 0.00000 -0.00265 -0.03924 2.12991 A15 2.09562 -0.00158 0.00000 -0.05705 -0.08700 2.00862 A16 1.95108 0.00288 0.00000 0.00833 0.00861 1.95969 A17 1.82833 0.00124 0.00000 0.01835 0.01894 1.84727 A18 1.81270 0.00058 0.00000 0.02052 0.01771 1.83041 A19 1.39108 -0.00253 0.00000 -0.02596 -0.02444 1.36664 A20 1.84078 0.00259 0.00000 0.01650 0.01660 1.85738 A21 1.89540 0.00000 0.00000 -0.02068 -0.02142 1.87397 A22 2.04035 -0.00172 0.00000 -0.02775 -0.02641 2.01393 A23 1.98508 -0.00195 0.00000 0.00753 0.00728 1.99236 A24 1.84022 -0.00074 0.00000 -0.02181 -0.02334 1.81688 A25 1.86589 0.00159 0.00000 0.04542 0.04647 1.91235 A26 1.41838 -0.00035 0.00000 -0.03841 -0.04005 1.37833 A27 1.80881 0.00057 0.00000 0.00689 0.00382 1.81264 A28 2.02550 0.00135 0.00000 -0.00779 -0.00829 2.01721 A29 1.88996 -0.00240 0.00000 -0.01738 -0.01550 1.87446 A30 1.82939 -0.00062 0.00000 0.01254 0.01365 1.84304 A31 1.80808 0.00238 0.00000 -0.03999 -0.03817 1.76991 A32 2.06823 -0.00074 0.00000 0.03916 0.03766 2.10589 A33 1.88806 -0.00017 0.00000 -0.02152 -0.02704 1.86102 A34 1.78821 0.00643 0.00000 0.01292 0.00846 1.79667 A35 2.10874 -0.00348 0.00000 -0.05547 -0.05742 2.05132 A36 1.81913 -0.00340 0.00000 0.01968 0.02062 1.83975 A37 2.00981 -0.00224 0.00000 -0.05354 -0.05373 1.95608 A38 1.89741 0.00052 0.00000 0.06645 0.06531 1.96272 A39 1.82607 0.00207 0.00000 0.02989 0.03091 1.85698 A40 1.06310 0.00591 0.00000 0.09329 0.09554 1.15864 A41 1.94011 -0.00072 0.00000 -0.00357 -0.00171 1.93840 A42 1.93252 -0.00111 0.00000 -0.02091 -0.01839 1.91413 A43 1.91224 0.00064 0.00000 -0.00692 -0.00701 1.90523 A44 1.88507 0.00096 0.00000 0.01548 0.00786 1.89293 A45 1.89046 0.00008 0.00000 -0.00055 0.00126 1.89172 A46 1.90250 0.00019 0.00000 0.01762 0.01886 1.92135 A47 1.90821 -0.00028 0.00000 0.03169 0.02262 1.93083 A48 1.90961 -0.00019 0.00000 0.04284 0.03425 1.94386 D1 -3.07975 -0.00238 0.00000 -0.08732 -0.08577 3.11767 D2 1.02433 -0.00098 0.00000 -0.05268 -0.05074 0.97358 D3 0.05261 -0.00201 0.00000 -0.16736 -0.16744 -0.11483 D4 -2.12651 -0.00060 0.00000 -0.13272 -0.13241 -2.25892 D5 0.06967 -0.00160 0.00000 0.06041 0.05897 0.12864 D6 3.10808 -0.00063 0.00000 -0.37003 -0.37225 2.73583 D7 -3.06249 -0.00198 0.00000 0.14208 0.14238 -2.92011 D8 -0.02409 -0.00102 0.00000 -0.28836 -0.28884 -0.31293 D9 -1.43906 0.00152 0.00000 -0.02643 -0.02495 -1.46400 D10 2.58055 0.00122 0.00000 0.07968 0.07990 2.66045 D11 0.53779 0.00329 0.00000 0.05762 0.05816 0.59595 D12 2.65689 0.00264 0.00000 -0.00462 -0.00375 2.65313 D13 0.39330 0.00234 0.00000 0.10150 0.10109 0.49440 D14 -1.64945 0.00441 0.00000 0.07944 0.07935 -1.57010 D15 1.07036 -0.00021 0.00000 -0.04233 -0.03927 1.03109 D16 -1.97273 -0.00097 0.00000 0.36535 0.35917 -1.61356 D17 -3.03556 -0.00072 0.00000 0.03873 0.04067 -2.99489 D18 0.20454 -0.00148 0.00000 0.44642 0.43911 0.64364 D19 -0.80856 -0.00134 0.00000 -0.02661 -0.02310 -0.83165 D20 2.43154 -0.00210 0.00000 0.38108 0.37534 2.80688 D21 -1.09930 0.00110 0.00000 0.01835 0.01644 -1.08285 D22 3.05001 0.00192 0.00000 0.01114 0.01009 3.06010 D23 0.93840 0.00102 0.00000 -0.01307 -0.01592 0.92248 D24 3.05243 -0.00031 0.00000 -0.00259 -0.00428 3.04815 D25 0.91854 0.00052 0.00000 -0.00980 -0.01063 0.90791 D26 -1.19307 -0.00038 0.00000 -0.03401 -0.03664 -1.22971 D27 0.98900 -0.00157 0.00000 0.00004 0.00180 0.99080 D28 -1.14488 -0.00075 0.00000 -0.00717 -0.00455 -1.14943 D29 3.02670 -0.00165 0.00000 -0.03138 -0.03057 2.99613 D30 2.23807 0.00506 0.00000 -0.08534 -0.08380 2.15427 D31 -2.05021 0.00533 0.00000 -0.06944 -0.06883 -2.11904 D32 0.32575 0.00304 0.00000 -0.03713 -0.03733 0.28842 D33 0.30869 0.00043 0.00000 -0.10793 -0.10781 0.20088 D34 2.30360 0.00070 0.00000 -0.09203 -0.09285 2.21075 D35 -1.60362 -0.00158 0.00000 -0.05972 -0.06135 -1.66497 D36 -1.81350 0.00307 0.00000 -0.16138 -0.16075 -1.97425 D37 0.18141 0.00334 0.00000 -0.14548 -0.14579 0.03562 D38 2.55737 0.00105 0.00000 -0.11317 -0.11429 2.44308 D39 1.78288 -0.00073 0.00000 -0.02441 -0.02614 1.75674 D40 -2.54827 0.00189 0.00000 0.01303 0.00922 -2.53905 D41 -2.07673 0.00078 0.00000 -0.01093 -0.01106 -2.08779 D42 -0.00164 0.00139 0.00000 -0.02129 -0.02236 -0.02399 D43 2.03707 0.00182 0.00000 0.02411 0.02313 2.06020 D44 2.24462 -0.00221 0.00000 -0.04677 -0.04693 2.19769 D45 -1.96347 -0.00160 0.00000 -0.05714 -0.05823 -2.02170 D46 0.07523 -0.00118 0.00000 -0.01174 -0.01274 0.06249 D47 -2.31458 -0.00260 0.00000 0.11608 0.11738 -2.19720 D48 -0.26540 0.00138 0.00000 0.14169 0.14326 -0.12214 D49 -0.27130 -0.00002 0.00000 0.01221 0.01010 -0.26120 D50 0.96584 -0.00014 0.00000 0.06983 0.06808 1.03392 D51 -1.07776 -0.00220 0.00000 0.05848 0.05738 -1.02039 D52 -3.10146 -0.00123 0.00000 0.05208 0.05159 -3.04986 D53 -1.89690 -0.00118 0.00000 -0.11259 -0.11330 -2.01020 D54 0.14110 0.00057 0.00000 -0.12300 -0.12286 0.01824 D55 2.25921 -0.00127 0.00000 -0.10257 -0.10324 2.15597 D56 -0.82690 0.00014 0.00000 -0.15039 -0.14786 -0.97475 D57 0.16018 -0.00074 0.00000 0.13789 0.13772 0.29791 D58 -1.97117 -0.00224 0.00000 0.13780 0.13905 -1.83212 D59 2.13254 -0.00227 0.00000 0.10678 0.10868 2.24122 D60 0.69910 -0.00333 0.00000 0.04164 0.04285 0.74194 D61 3.02234 -0.00415 0.00000 -0.06094 -0.05983 2.96251 D62 -1.21925 -0.00256 0.00000 -0.00976 -0.01023 -1.22948 D63 -1.21372 -0.00411 0.00000 0.05792 0.05992 -1.15380 D64 1.10952 -0.00494 0.00000 -0.04467 -0.04276 1.06676 D65 -3.13207 -0.00334 0.00000 0.00652 0.00685 -3.12523 D66 3.05341 -0.00465 0.00000 0.05022 0.05125 3.10466 D67 -0.90653 -0.00548 0.00000 -0.05236 -0.05143 -0.95796 D68 1.13506 -0.00388 0.00000 -0.00118 -0.00183 1.13324 D69 0.79503 0.00809 0.00000 -0.00830 -0.00946 0.78556 D70 -1.36733 0.00404 0.00000 0.08113 0.07695 -1.29039 D71 2.83427 0.00324 0.00000 0.00840 0.00657 2.84084 D72 -1.75707 0.00027 0.00000 -0.21118 -0.20942 -1.96650 D73 0.36623 -0.00093 0.00000 -0.22916 -0.22812 0.13811 D74 2.42438 -0.00014 0.00000 -0.20010 -0.20055 2.22383 D75 1.81540 -0.00089 0.00000 0.21059 0.20989 2.02529 D76 -0.31259 0.00006 0.00000 0.21790 0.21829 -0.09430 D77 -2.36300 -0.00067 0.00000 0.20031 0.20166 -2.16134 Item Value Threshold Converged? Maximum Force 0.008092 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.373098 0.001800 NO RMS Displacement 0.078356 0.001200 NO Predicted change in Energy= 3.207329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982472 -0.765959 1.460227 2 6 0 1.136648 -1.276300 0.054816 3 6 0 1.257906 1.288455 0.209184 4 6 0 1.136821 0.549512 1.539068 5 1 0 0.688213 -1.403349 2.288840 6 1 0 0.713369 1.131378 2.352112 7 6 0 -0.063910 -0.579885 -0.801173 8 1 0 -0.074459 -0.844158 -1.872805 9 6 0 -0.034644 0.988139 -0.568982 10 1 0 -0.004683 1.586952 -1.506788 11 1 0 1.528841 2.329176 0.403248 12 1 0 1.040015 -2.357716 -0.048909 13 6 0 2.273941 0.649403 -0.817407 14 1 0 1.666667 0.468418 -1.708725 15 1 0 3.088612 1.302258 -1.144123 16 6 0 2.553591 -0.753515 -0.358469 17 1 0 3.098678 -1.320794 -1.097120 18 1 0 3.153784 -0.782342 0.558826 19 6 0 -1.975812 0.068868 0.366739 20 1 0 -2.046980 -0.111332 1.448283 21 8 0 -1.319500 -1.001858 -0.285060 22 8 0 -1.241306 1.256992 0.128431 23 1 0 -2.989957 0.160941 -0.051781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503130 0.000000 3 C 2.421072 2.572256 0.000000 4 C 1.326840 2.352997 1.526201 0.000000 5 H 1.086026 2.282125 3.448960 2.139410 0.000000 6 H 2.113709 3.354646 2.216605 1.085781 2.535642 7 C 2.498693 1.630659 2.501742 2.862520 3.285112 8 H 3.497473 2.317164 3.264645 3.879484 4.267745 9 C 2.868636 2.624639 1.538317 2.451245 3.795903 10 H 3.913291 3.455352 2.151231 3.414170 4.881475 11 H 3.315960 3.643443 1.092780 2.147317 4.265426 12 H 2.194196 1.090668 3.661782 3.314064 2.549441 13 C 2.976368 2.400530 1.579431 2.618396 4.046863 14 H 3.469016 2.536738 2.125541 3.291729 4.521218 15 H 3.936495 3.449142 2.276646 3.402298 4.986728 16 C 2.403378 1.565834 2.484083 2.702918 3.303053 17 H 3.365442 2.275632 3.450079 3.781060 4.157148 18 H 2.351040 2.137021 2.829275 2.608227 3.075328 19 C 3.262529 3.405023 3.459646 3.360634 3.599850 20 H 3.099396 3.665295 3.796978 3.252929 3.139606 21 O 2.898404 2.494694 3.483221 3.430409 3.288930 22 O 3.288039 3.475292 2.500714 2.854105 3.932915 23 H 4.350345 4.371029 4.402696 4.439830 4.631894 6 7 8 9 10 6 H 0.000000 7 C 3.670939 0.000000 8 H 4.730046 1.103787 0.000000 9 C 3.018747 1.585392 2.249188 0.000000 10 H 3.951488 2.279602 2.459499 1.113084 0.000000 11 H 2.428536 3.528473 4.221497 2.277741 2.559459 12 H 4.247986 2.223788 2.619066 3.552480 4.333268 13 C 3.565605 2.641394 2.976503 2.346492 2.558588 14 H 4.223588 2.217541 2.186617 2.112720 2.021215 15 H 4.230206 3.687611 3.891413 3.191268 3.127467 16 C 3.779747 2.660347 3.034480 3.126761 3.652559 17 H 4.857988 3.261670 3.301161 3.927825 4.272430 18 H 3.582433 3.499163 4.042054 3.817411 4.456033 19 C 3.507468 2.332438 3.076413 2.342812 3.114489 20 H 3.159234 3.035154 3.931602 3.054126 3.973360 21 O 3.954482 1.421598 2.023840 2.385697 3.150128 22 O 2.963324 2.371612 3.127508 1.419401 2.076548 23 H 4.520517 3.110010 3.581408 3.112174 3.614197 11 12 13 14 15 11 H 0.000000 12 H 4.733958 0.000000 13 C 2.206085 3.340049 0.000000 14 H 2.818129 3.336872 1.093611 0.000000 15 H 2.425244 4.334934 1.093915 1.742410 0.000000 16 C 3.336662 2.227151 1.502334 2.025573 2.264885 17 H 4.247090 2.532202 2.154090 2.371918 2.623492 18 H 3.513714 2.705396 2.172104 2.986253 2.692552 19 C 4.170483 3.893108 4.449678 4.211277 5.427002 20 H 4.453614 4.100898 4.937857 4.908562 5.923944 21 O 4.436508 2.731562 3.990348 3.620183 5.047612 22 O 2.983088 4.278082 3.690628 3.528923 4.513273 23 H 5.032677 4.752296 5.341667 4.952187 6.280511 16 17 18 19 20 16 C 0.000000 17 H 1.079134 0.000000 18 H 1.096582 1.742161 0.000000 19 C 4.660229 5.461181 5.203289 0.000000 20 H 4.984175 5.866828 5.318772 1.098760 0.000000 21 O 3.881738 4.503494 4.557477 1.414935 2.080082 22 O 4.322088 5.194460 4.864251 1.417015 2.064808 23 H 5.626829 6.352932 6.245653 1.100966 1.792632 21 22 23 21 O 0.000000 22 O 2.297715 0.000000 23 H 2.048645 2.071615 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560163 -0.864632 1.373283 2 6 0 0.822966 -1.260923 -0.052650 3 6 0 0.758184 1.288402 0.283870 4 6 0 0.618760 0.448968 1.550836 5 1 0 0.267551 -1.578085 2.138016 6 1 0 0.113898 0.941661 2.376237 7 6 0 -0.376228 -0.584377 -0.926303 8 1 0 -0.312103 -0.770647 -2.012369 9 6 0 -0.467779 0.961324 -0.585873 10 1 0 -0.430054 1.627013 -1.477160 11 1 0 0.945878 2.327848 0.564034 12 1 0 0.806981 -2.336013 -0.235634 13 6 0 1.868573 0.792930 -0.724172 14 1 0 1.322986 0.637548 -1.659146 15 1 0 2.652167 1.519496 -0.958120 16 6 0 2.220106 -0.618216 -0.347209 17 1 0 2.841222 -1.093822 -1.090542 18 1 0 2.771791 -0.673989 0.598849 19 6 0 -2.387196 -0.147973 0.171797 20 1 0 -2.502495 -0.410115 1.232580 21 8 0 -1.625007 -1.123643 -0.513167 22 8 0 -1.725149 1.099695 0.058000 23 1 0 -3.381869 -0.092332 -0.296879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0826174 1.1637625 1.0722625 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.4755023451 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.45D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009059 -0.003687 0.000250 Ang= -1.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.558866548 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0091 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 -0.007898503 -0.011855467 -0.001506966 2 6 -0.004990721 -0.003098156 -0.010915186 3 6 0.015928203 -0.004996262 0.003241975 4 6 -0.020685798 0.020478409 -0.006772918 5 1 0.000118873 -0.000004098 -0.000026715 6 1 0.013683319 0.000151797 0.008619033 7 6 0.007318348 0.000394807 0.010174485 8 1 0.007273539 -0.000702422 0.006120012 9 6 -0.010180567 -0.001903131 -0.000996729 10 1 -0.005628599 -0.008201030 0.005504588 11 1 -0.010916537 0.003531605 -0.006144932 12 1 -0.000422636 -0.001222591 0.001862760 13 6 -0.006379534 0.006411868 -0.000609653 14 1 0.010100639 0.010096012 -0.009527334 15 1 0.005260720 -0.003338254 0.009637563 16 6 0.004077612 -0.003130858 0.008448409 17 1 -0.001861649 -0.008913844 -0.010926529 18 1 0.003516672 0.000478905 -0.004582408 19 6 0.003793249 0.002741275 -0.004721741 20 1 0.001665932 -0.001066126 0.000797366 21 8 -0.000264852 0.000131504 0.001605091 22 8 -0.004243877 0.002565228 0.000576242 23 1 0.000736170 0.001450827 0.000143587 ------------------------------------------------------------------- Cartesian Forces: Max 0.020685798 RMS 0.007003296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018043602 RMS 0.004376510 Search for a saddle point. Step number 34 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 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00035 0.00399 0.00570 0.01203 0.01411 Eigenvalues --- 0.01538 0.02334 0.02723 0.02846 0.03078 Eigenvalues --- 0.03720 0.03842 0.04241 0.04541 0.04741 Eigenvalues --- 0.05268 0.05544 0.06419 0.06909 0.07635 Eigenvalues --- 0.07979 0.08355 0.08639 0.09299 0.09503 Eigenvalues --- 0.09954 0.10627 0.11100 0.11466 0.11785 Eigenvalues --- 0.12287 0.13582 0.14396 0.16458 0.17713 Eigenvalues --- 0.17906 0.21103 0.22149 0.22586 0.24250 Eigenvalues --- 0.24992 0.25792 0.27131 0.28070 0.30503 Eigenvalues --- 0.31565 0.32058 0.32120 0.33005 0.33500 Eigenvalues --- 0.34513 0.34765 0.34960 0.35170 0.35843 Eigenvalues --- 0.36017 0.41450 0.43117 0.45068 0.47170 Eigenvalues --- 0.52047 0.64451 1.16993 Eigenvectors required to have negative eigenvalues: D76 D75 D73 D77 D72 1 -0.35021 -0.34922 0.34293 -0.33743 0.33684 D74 D47 D54 D48 D55 1 0.32649 -0.21525 0.21425 -0.20439 0.19602 RFO step: Lambda0=1.080494892D-04 Lambda=-2.19804810D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06027564 RMS(Int)= 0.00405760 Iteration 2 RMS(Cart)= 0.00395621 RMS(Int)= 0.00145842 Iteration 3 RMS(Cart)= 0.00001108 RMS(Int)= 0.00145837 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84050 0.00610 0.00000 0.01489 0.01463 2.85513 R2 2.50736 0.01804 0.00000 0.02801 0.02877 2.53613 R3 2.05229 -0.00005 0.00000 -0.00049 -0.00049 2.05180 R4 2.06106 0.00107 0.00000 0.00307 0.00307 2.06414 R5 2.95900 0.00989 0.00000 0.01815 0.01741 2.97640 R6 2.88410 -0.00353 0.00000 -0.01370 -0.01286 2.87125 R7 2.90700 -0.00504 0.00000 0.01603 0.01625 2.92325 R8 2.06506 -0.00043 0.00000 -0.00095 -0.00095 2.06410 R9 2.98469 0.00358 0.00000 0.00437 0.00347 2.98816 R10 2.05183 0.00120 0.00000 0.00076 0.00076 2.05259 R11 2.08586 -0.00017 0.00000 -0.01409 -0.01362 2.07224 R12 2.99596 -0.00379 0.00000 -0.02568 -0.02585 2.97011 R13 2.68643 -0.00096 0.00000 0.01002 0.01000 2.69643 R14 6.23829 -0.00870 0.00000 -0.16557 -0.16694 6.07135 R15 2.10342 -0.00446 0.00000 -0.02240 -0.02245 2.08097 R16 2.68228 -0.00029 0.00000 0.00050 0.00068 2.68296 R17 3.81954 0.00485 0.00000 0.04607 0.04804 3.86759 R18 2.06663 0.00188 0.00000 0.00787 0.00821 2.07484 R19 2.06720 -0.00095 0.00000 -0.00214 -0.00214 2.06506 R20 2.83900 0.00911 0.00000 0.04459 0.04471 2.88370 R21 2.03927 0.01164 0.00000 0.04009 0.04049 2.07976 R22 2.07224 -0.00192 0.00000 -0.00510 -0.00510 2.06714 R23 2.07635 0.00085 0.00000 0.00078 0.00078 2.07713 R24 2.67384 -0.00128 0.00000 -0.00020 -0.00054 2.67330 R25 2.67777 -0.00519 0.00000 -0.00945 -0.00963 2.66814 R26 2.08052 -0.00061 0.00000 -0.00471 -0.00471 2.07581 A1 1.96085 0.00373 0.00000 0.00826 0.00944 1.97029 A2 2.14350 -0.00144 0.00000 0.00028 -0.00093 2.14257 A3 2.17494 -0.00200 0.00000 -0.00424 -0.00541 2.16953 A4 2.00036 -0.00026 0.00000 -0.00827 -0.00852 1.99183 A5 1.79901 0.00192 0.00000 -0.00174 -0.00048 1.79853 A6 1.96721 -0.00054 0.00000 -0.00195 -0.00214 1.96507 A7 1.85418 -0.00926 0.00000 -0.00636 -0.00512 1.84906 A8 1.90290 0.00462 0.00000 0.02616 0.02496 1.92786 A9 2.00590 0.00362 0.00000 -0.00865 -0.00771 1.99820 A10 2.07611 -0.00047 0.00000 -0.04778 -0.04721 2.02890 A11 1.70392 0.00398 0.00000 0.02569 0.02364 1.72756 A12 1.91906 -0.00261 0.00000 0.00695 0.00750 1.92657 A13 2.02358 -0.00692 0.00000 -0.00343 -0.00644 2.01714 A14 2.12991 0.00214 0.00000 0.02833 0.02061 2.15052 A15 2.00862 0.00676 0.00000 0.06582 0.05945 2.06806 A16 1.95969 -0.00448 0.00000 -0.00817 -0.00784 1.95185 A17 1.84727 0.00042 0.00000 0.00122 0.00086 1.84813 A18 1.83041 -0.00200 0.00000 -0.00728 -0.00806 1.82235 A19 1.36664 0.00903 0.00000 0.05715 0.05872 1.42535 A20 1.85738 -0.00822 0.00000 -0.00796 -0.00707 1.85032 A21 1.87397 0.00198 0.00000 0.00724 0.00633 1.88031 A22 2.01393 0.00081 0.00000 0.02224 0.02266 2.03659 A23 1.99236 0.00402 0.00000 -0.00200 -0.00261 1.98975 A24 1.81688 0.00326 0.00000 0.01409 0.01273 1.82961 A25 1.91235 -0.00180 0.00000 -0.03234 -0.03092 1.88143 A26 1.37833 0.00507 0.00000 0.06056 0.05826 1.43659 A27 1.81264 -0.00067 0.00000 0.01827 0.01469 1.82733 A28 2.01721 -0.00378 0.00000 -0.00965 -0.00915 2.00806 A29 1.87446 0.00567 0.00000 0.01887 0.01809 1.89256 A30 1.84304 0.00311 0.00000 0.00538 0.00633 1.84936 A31 1.76991 -0.00242 0.00000 0.02388 0.02580 1.79571 A32 2.10589 -0.00186 0.00000 -0.04314 -0.04360 2.06229 A33 1.86102 -0.00030 0.00000 0.01152 0.00538 1.86640 A34 1.79667 -0.00734 0.00000 0.01128 0.00903 1.80571 A35 2.05132 -0.00193 0.00000 0.00122 0.00129 2.05261 A36 1.83975 0.00757 0.00000 0.00254 0.00353 1.84328 A37 1.95608 0.00697 0.00000 0.01184 0.01346 1.96954 A38 1.96272 -0.00342 0.00000 -0.02539 -0.02525 1.93747 A39 1.85698 -0.00202 0.00000 -0.00397 -0.00475 1.85222 A40 1.15864 -0.00981 0.00000 0.00334 0.00289 1.16152 A41 1.93840 -0.00284 0.00000 -0.01185 -0.01092 1.92748 A42 1.91413 -0.00042 0.00000 0.00652 0.00756 1.92169 A43 1.90523 0.00109 0.00000 0.00868 0.00866 1.91389 A44 1.89293 0.00300 0.00000 0.00183 -0.00162 1.89131 A45 1.89172 0.00130 0.00000 0.00732 0.00815 1.89987 A46 1.92135 -0.00214 0.00000 -0.01279 -0.01208 1.90927 A47 1.93083 -0.00079 0.00000 -0.01231 -0.01640 1.91443 A48 1.94386 -0.00357 0.00000 -0.01650 -0.02014 1.92372 D1 3.11767 -0.00042 0.00000 0.01673 0.01693 3.13460 D2 0.97358 -0.00094 0.00000 0.02508 0.02473 0.99831 D3 -0.11483 0.00284 0.00000 0.06646 0.06633 -0.04850 D4 -2.25892 0.00232 0.00000 0.07481 0.07412 -2.18480 D5 0.12864 0.00281 0.00000 -0.02214 -0.02262 0.10602 D6 2.73583 0.00867 0.00000 0.18137 0.17999 2.91581 D7 -2.92011 -0.00056 0.00000 -0.07322 -0.07320 -2.99331 D8 -0.31293 0.00529 0.00000 0.13029 0.12941 -0.18352 D9 -1.46400 0.00407 0.00000 0.05043 0.05118 -1.41282 D10 2.66045 0.00202 0.00000 0.02561 0.02571 2.68616 D11 0.59595 0.00014 0.00000 0.02807 0.02839 0.62434 D12 2.65313 0.00341 0.00000 0.06278 0.06308 2.71622 D13 0.49440 0.00137 0.00000 0.03796 0.03761 0.53201 D14 -1.57010 -0.00051 0.00000 0.04042 0.04029 -1.52981 D15 1.03109 0.00148 0.00000 -0.00371 -0.00357 1.02751 D16 -1.61356 -0.00290 0.00000 -0.18310 -0.18525 -1.79881 D17 -2.99489 -0.00240 0.00000 -0.05037 -0.04964 -3.04453 D18 0.64364 -0.00678 0.00000 -0.22976 -0.23131 0.41233 D19 -0.83165 0.00045 0.00000 -0.02675 -0.02528 -0.85694 D20 2.80688 -0.00393 0.00000 -0.20615 -0.20696 2.59992 D21 -1.08285 0.00107 0.00000 0.00672 0.00672 -1.07613 D22 3.06010 -0.00017 0.00000 0.00956 0.01031 3.07040 D23 0.92248 0.00011 0.00000 0.03098 0.03036 0.95283 D24 3.04815 0.00309 0.00000 0.01095 0.01034 3.05849 D25 0.90791 0.00186 0.00000 0.01379 0.01392 0.92184 D26 -1.22971 0.00214 0.00000 0.03520 0.03398 -1.19573 D27 0.99080 0.00373 0.00000 0.00575 0.00633 0.99714 D28 -1.14943 0.00249 0.00000 0.00859 0.00992 -1.13952 D29 2.99613 0.00277 0.00000 0.03001 0.02997 3.02610 D30 2.15427 -0.00196 0.00000 0.12321 0.12434 2.27862 D31 -2.11904 -0.00049 0.00000 0.13673 0.13689 -1.98215 D32 0.28842 -0.00102 0.00000 0.08278 0.08259 0.37101 D33 0.20088 0.00529 0.00000 0.11915 0.11976 0.32064 D34 2.21075 0.00676 0.00000 0.13267 0.13231 2.34306 D35 -1.66497 0.00624 0.00000 0.07873 0.07801 -1.58697 D36 -1.97425 0.00479 0.00000 0.15711 0.15795 -1.81630 D37 0.03562 0.00626 0.00000 0.17063 0.17050 0.20612 D38 2.44308 0.00573 0.00000 0.11668 0.11620 2.55928 D39 1.75674 0.00642 0.00000 0.01004 0.00847 1.76522 D40 -2.53905 0.00209 0.00000 -0.00193 -0.00440 -2.54345 D41 -2.08779 -0.00154 0.00000 0.02528 0.02451 -2.06328 D42 -0.02399 -0.00227 0.00000 0.02778 0.02616 0.00216 D43 2.06020 -0.00015 0.00000 -0.00359 -0.00470 2.05550 D44 2.19769 0.00125 0.00000 0.03191 0.03172 2.22941 D45 -2.02170 0.00053 0.00000 0.03441 0.03336 -1.98834 D46 0.06249 0.00264 0.00000 0.00304 0.00251 0.06500 D47 -2.19720 0.00426 0.00000 -0.08124 -0.08026 -2.27746 D48 -0.12214 -0.00158 0.00000 -0.09340 -0.09252 -0.21466 D49 -0.26120 0.00197 0.00000 0.00945 0.00939 -0.25181 D50 1.03392 -0.00447 0.00000 -0.06313 -0.06498 0.96895 D51 -1.02039 0.00207 0.00000 -0.05690 -0.05888 -1.07927 D52 -3.04986 -0.00330 0.00000 -0.05154 -0.05269 -3.10256 D53 -2.01020 0.00480 0.00000 0.07828 0.07746 -1.93274 D54 0.01824 -0.00268 0.00000 0.08919 0.08940 0.10764 D55 2.15597 0.00302 0.00000 0.07806 0.07750 2.23347 D56 -0.97475 0.01016 0.00000 0.15303 0.15333 -0.82142 D57 0.29791 -0.00826 0.00000 -0.14616 -0.14578 0.15213 D58 -1.83212 -0.00509 0.00000 -0.14652 -0.14557 -1.97770 D59 2.24122 -0.00320 0.00000 -0.11191 -0.11180 2.12943 D60 0.74194 0.00208 0.00000 -0.07570 -0.07619 0.66576 D61 2.96251 -0.00117 0.00000 -0.05941 -0.05993 2.90257 D62 -1.22948 -0.00125 0.00000 -0.07402 -0.07440 -1.30388 D63 -1.15380 0.00197 0.00000 -0.11124 -0.10948 -1.26328 D64 1.06676 -0.00127 0.00000 -0.09495 -0.09323 0.97353 D65 -3.12523 -0.00136 0.00000 -0.10956 -0.10769 3.05027 D66 3.10466 0.00081 0.00000 -0.11402 -0.11386 2.99080 D67 -0.95796 -0.00244 0.00000 -0.09773 -0.09760 -1.05556 D68 1.13324 -0.00252 0.00000 -0.11235 -0.11207 1.02117 D69 0.78556 -0.01206 0.00000 -0.01681 -0.01710 0.76846 D70 -1.29039 -0.00637 0.00000 -0.04272 -0.04171 -1.33210 D71 2.84084 -0.00505 0.00000 -0.01577 -0.01534 2.82551 D72 -1.96650 0.00075 0.00000 0.15085 0.15149 -1.81500 D73 0.13811 0.00041 0.00000 0.15279 0.15310 0.29122 D74 2.22383 0.00031 0.00000 0.14268 0.14233 2.36616 D75 2.02529 -0.00024 0.00000 -0.16127 -0.16173 1.86356 D76 -0.09430 0.00163 0.00000 -0.15187 -0.15194 -0.24625 D77 -2.16134 -0.00050 0.00000 -0.15444 -0.15390 -2.31524 Item Value Threshold Converged? Maximum Force 0.018044 0.000450 NO RMS Force 0.004377 0.000300 NO Maximum Displacement 0.302950 0.001800 NO RMS Displacement 0.060345 0.001200 NO Predicted change in Energy=-1.683012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945111 -0.753959 1.449910 2 6 0 1.094774 -1.280221 0.041586 3 6 0 1.226295 1.301502 0.198432 4 6 0 1.089635 0.578039 1.527528 5 1 0 0.704896 -1.393620 2.293721 6 1 0 0.818376 1.155753 2.406427 7 6 0 -0.060308 -0.586038 -0.794870 8 1 0 -0.024580 -0.863308 -1.855216 9 6 0 -0.058545 0.973306 -0.598075 10 1 0 -0.024456 1.543608 -1.539478 11 1 0 1.436875 2.360985 0.360350 12 1 0 0.987626 -2.363890 -0.043791 13 6 0 2.293402 0.671718 -0.783946 14 1 0 1.766207 0.573439 -1.742026 15 1 0 3.165461 1.299211 -0.983809 16 6 0 2.528882 -0.779378 -0.374657 17 1 0 3.068522 -1.357119 -1.140316 18 1 0 3.135958 -0.837132 0.533474 19 6 0 -1.962633 0.061867 0.370793 20 1 0 -1.914642 -0.109533 1.455458 21 8 0 -1.341966 -1.001831 -0.325309 22 8 0 -1.294486 1.260572 0.038830 23 1 0 -3.012093 0.129314 0.053415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510869 0.000000 3 C 2.422846 2.589824 0.000000 4 C 1.342062 2.379324 1.519398 0.000000 5 H 1.085766 2.288445 3.453372 2.150004 0.000000 6 H 2.139623 3.406294 2.250085 1.086185 2.554385 7 C 2.465380 1.586116 2.490944 2.840946 3.282853 8 H 3.446174 2.241568 3.235515 3.842124 4.245827 9 C 2.860946 2.611072 1.546916 2.448007 3.814140 10 H 3.892982 3.424390 2.154837 3.402947 4.883921 11 H 3.336443 3.671107 1.092276 2.159115 4.286115 12 H 2.196549 1.092296 3.681132 3.336825 2.546630 13 C 2.973307 2.434805 1.581268 2.607823 4.032494 14 H 3.553117 2.658599 2.141719 3.338826 4.613346 15 H 3.881810 3.463040 2.271137 3.337059 4.903868 16 C 2.416199 1.575045 2.520956 2.744507 3.290054 17 H 3.403226 2.301844 3.500616 3.844246 4.169013 18 H 2.376254 2.145860 2.886662 2.679234 3.052575 19 C 3.207029 3.355192 3.425735 3.304664 3.596082 20 H 2.931467 3.525071 3.665599 3.082795 3.035382 21 O 2.905781 2.479882 3.489357 3.441174 3.347008 22 O 3.326450 3.487721 2.526160 2.892422 4.015818 23 H 4.288336 4.342037 4.399885 4.381613 4.599381 6 7 8 9 10 6 H 0.000000 7 C 3.748896 0.000000 8 H 4.790488 1.096581 0.000000 9 C 3.135172 1.571714 2.225918 0.000000 10 H 4.053512 2.256351 2.427537 1.101202 0.000000 11 H 2.453885 3.501576 4.176200 2.253999 2.532378 12 H 4.291865 2.196144 2.560775 3.540987 4.304641 13 C 3.548023 2.668711 2.979424 2.378478 2.589109 14 H 4.295013 2.361705 2.298689 2.190488 2.046638 15 H 4.125905 3.741049 3.951227 3.263314 3.247163 16 C 3.795390 2.630183 2.952840 3.133144 3.643159 17 H 4.894596 3.240907 3.212819 3.937442 4.259115 18 H 3.584792 3.470398 3.961758 3.842257 4.466908 19 C 3.615854 2.323228 3.093075 2.322709 3.098583 20 H 3.158271 2.954587 3.886010 2.972311 3.908365 21 O 4.096904 1.426892 2.023688 2.371232 3.112764 22 O 3.175009 2.372386 3.116237 1.419760 2.045517 23 H 4.611153 3.153466 3.681495 3.140097 3.669265 11 12 13 14 15 11 H 0.000000 12 H 4.763361 0.000000 13 C 2.212843 3.386414 0.000000 14 H 2.779167 3.481106 1.097958 0.000000 15 H 2.433545 4.364047 1.092785 1.749157 0.000000 16 C 3.405084 2.235089 1.525991 2.069175 2.257616 17 H 4.328807 2.558531 2.200907 2.405230 2.662702 18 H 3.625577 2.698065 2.173045 3.007296 2.620492 19 C 4.103986 3.841901 4.451872 4.316243 5.446404 20 H 4.305274 3.969009 4.830415 4.923312 5.808789 21 O 4.415951 2.713201 4.028277 3.761557 5.103462 22 O 2.962197 4.283875 3.727820 3.607137 4.575851 23 H 4.986770 4.714156 5.398486 5.123768 6.372336 16 17 18 19 20 16 C 0.000000 17 H 1.100559 0.000000 18 H 1.093882 1.753997 0.000000 19 C 4.630020 5.441460 5.179797 0.000000 20 H 4.852104 5.755557 5.185365 1.099172 0.000000 21 O 3.877549 4.499208 4.562504 1.414651 2.072506 22 O 4.353217 5.222884 4.926851 1.411918 2.066063 23 H 5.631284 6.372468 6.242035 1.098473 1.796433 21 22 23 21 O 0.000000 22 O 2.292012 0.000000 23 H 2.052375 2.056728 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549541 -0.837456 1.383426 2 6 0 0.796886 -1.269253 -0.043142 3 6 0 0.745891 1.301882 0.263221 4 6 0 0.599793 0.494270 1.541888 5 1 0 0.316073 -1.539848 2.177798 6 1 0 0.251249 1.000477 2.437471 7 6 0 -0.364377 -0.603928 -0.894361 8 1 0 -0.262919 -0.815548 -1.965535 9 6 0 -0.477125 0.937966 -0.611277 10 1 0 -0.440071 1.563560 -1.516763 11 1 0 0.876727 2.361501 0.493778 12 1 0 0.767386 -2.350716 -0.193727 13 6 0 1.895787 0.801756 -0.700118 14 1 0 1.419496 0.725740 -1.686465 15 1 0 2.731279 1.495405 -0.822526 16 6 0 2.210767 -0.652426 -0.361311 17 1 0 2.821788 -1.147815 -1.131035 18 1 0 2.779477 -0.723703 0.570389 19 6 0 -2.356104 -0.150951 0.212539 20 1 0 -2.344762 -0.382243 1.287041 21 8 0 -1.634445 -1.129226 -0.510943 22 8 0 -1.756740 1.106172 -0.019660 23 1 0 -3.392606 -0.133537 -0.150783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0703025 1.1651080 1.0685473 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.6771735489 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.34D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008956 0.000058 0.000093 Ang= 1.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.575691123 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0092 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 -0.002494737 0.004444282 0.000318868 2 6 0.001503105 0.000711409 -0.000816882 3 6 0.008333946 -0.003547593 0.001837570 4 6 -0.011042227 0.000196012 -0.003021803 5 1 0.000208433 -0.000102887 -0.000035941 6 1 0.008243081 -0.000752327 0.003024044 7 6 -0.000567749 -0.001904772 -0.000096024 8 1 0.003812041 -0.000642104 0.001046555 9 6 -0.002583655 -0.001298511 0.000993884 10 1 -0.002849053 -0.004808971 0.000030554 11 1 -0.007153983 0.001908194 -0.004132112 12 1 -0.000452423 0.000076828 0.001541557 13 6 -0.005045980 -0.002465263 -0.001788457 14 1 0.008491675 0.008584614 -0.004446455 15 1 0.003338136 -0.002682636 0.007920707 16 6 0.001646533 0.000388519 0.001000542 17 1 -0.009180640 0.000577713 -0.002091647 18 1 0.003291397 -0.000744944 -0.002368096 19 6 0.002054194 -0.000635298 -0.000133057 20 1 0.000208465 -0.000173796 0.000869365 21 8 -0.000049972 0.000396960 -0.000174203 22 8 -0.000039068 0.002335877 0.000849436 23 1 0.000328481 0.000138695 -0.000328404 ------------------------------------------------------------------- Cartesian Forces: Max 0.011042227 RMS 0.003534783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004532839 RMS 0.001474520 Search for a saddle point. Step number 35 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 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00198 0.00397 0.00626 0.01213 0.01430 Eigenvalues --- 0.01553 0.02356 0.02725 0.02832 0.03089 Eigenvalues --- 0.03747 0.03867 0.04243 0.04571 0.04759 Eigenvalues --- 0.05282 0.05559 0.06440 0.06918 0.07665 Eigenvalues --- 0.07979 0.08368 0.08630 0.09333 0.09508 Eigenvalues --- 0.09964 0.10861 0.11092 0.11697 0.11783 Eigenvalues --- 0.12459 0.13802 0.14441 0.16520 0.17763 Eigenvalues --- 0.17953 0.21099 0.22097 0.22716 0.24258 Eigenvalues --- 0.25088 0.26062 0.27250 0.27971 0.30529 Eigenvalues --- 0.31569 0.32094 0.32116 0.33014 0.33626 Eigenvalues --- 0.34659 0.34778 0.34962 0.35205 0.35845 Eigenvalues --- 0.36019 0.41384 0.43219 0.45083 0.47246 Eigenvalues --- 0.52462 0.64472 1.17947 Eigenvectors required to have negative eigenvalues: D73 D76 D75 D72 D77 1 0.34579 -0.34490 -0.34044 0.33743 -0.32520 D74 D47 D48 D54 D55 1 0.32265 -0.22740 -0.20996 0.20445 0.18259 RFO step: Lambda0=2.370775119D-03 Lambda=-1.20520366D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06700856 RMS(Int)= 0.01795632 Iteration 2 RMS(Cart)= 0.02444427 RMS(Int)= 0.00256777 Iteration 3 RMS(Cart)= 0.00086055 RMS(Int)= 0.00244604 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00244604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85513 0.00061 0.00000 -0.00874 -0.00884 2.84629 R2 2.53613 -0.00332 0.00000 -0.00357 -0.00369 2.53244 R3 2.05180 -0.00001 0.00000 -0.00013 -0.00013 2.05167 R4 2.06414 -0.00015 0.00000 0.00095 0.00095 2.06509 R5 2.97640 0.00121 0.00000 -0.00661 -0.00698 2.96943 R6 2.87125 -0.00080 0.00000 -0.00841 -0.00845 2.86280 R7 2.92325 -0.00008 0.00000 0.01448 0.01405 2.93730 R8 2.06410 -0.00014 0.00000 -0.00012 -0.00012 2.06398 R9 2.98816 -0.00015 0.00000 -0.01499 -0.01521 2.97296 R10 2.05259 -0.00001 0.00000 0.00031 0.00031 2.05290 R11 2.07224 -0.00004 0.00000 -0.00077 -0.00086 2.07137 R12 2.97011 0.00054 0.00000 -0.01458 -0.01445 2.95566 R13 2.69643 -0.00107 0.00000 -0.00308 -0.00248 2.69395 R14 6.07135 -0.00423 0.00000 -0.21112 -0.21251 5.85884 R15 2.08097 -0.00049 0.00000 -0.00672 -0.00625 2.07472 R16 2.68296 -0.00046 0.00000 -0.01642 -0.01639 2.66657 R17 3.86759 0.00175 0.00000 -0.00514 -0.00325 3.86434 R18 2.07484 0.00040 0.00000 0.00651 0.00686 2.08170 R19 2.06506 -0.00032 0.00000 -0.00164 -0.00164 2.06342 R20 2.88370 -0.00124 0.00000 0.02117 0.02262 2.90632 R21 2.07976 -0.00150 0.00000 0.00694 0.00784 2.08759 R22 2.06714 -0.00010 0.00000 -0.00201 -0.00201 2.06513 R23 2.07713 0.00089 0.00000 0.00627 0.00627 2.08340 R24 2.67330 -0.00034 0.00000 -0.00598 -0.00676 2.66654 R25 2.66814 -0.00002 0.00000 -0.00573 -0.00686 2.66128 R26 2.07581 -0.00021 0.00000 0.00580 0.00580 2.08161 A1 1.97029 0.00040 0.00000 0.00430 0.00418 1.97446 A2 2.14257 -0.00024 0.00000 0.00633 0.00613 2.14870 A3 2.16953 -0.00014 0.00000 -0.01176 -0.01187 2.15766 A4 1.99183 -0.00064 0.00000 -0.00999 -0.01011 1.98173 A5 1.79853 0.00138 0.00000 0.02884 0.02974 1.82827 A6 1.96507 -0.00017 0.00000 -0.02244 -0.02239 1.94268 A7 1.84906 -0.00204 0.00000 -0.02736 -0.02636 1.82269 A8 1.92786 0.00079 0.00000 0.01352 0.01129 1.93915 A9 1.99820 0.00125 0.00000 0.01284 0.01294 2.01113 A10 2.02890 -0.00094 0.00000 -0.04839 -0.04834 1.98056 A11 1.72756 0.00081 0.00000 0.02139 0.01959 1.74716 A12 1.92657 0.00005 0.00000 0.02479 0.02577 1.95233 A13 2.01714 -0.00106 0.00000 -0.00325 -0.00355 2.01360 A14 2.15052 -0.00065 0.00000 -0.02718 -0.02796 2.12256 A15 2.06806 0.00245 0.00000 0.04463 0.04465 2.11271 A16 1.95185 -0.00067 0.00000 -0.02345 -0.02261 1.92923 A17 1.84813 0.00081 0.00000 0.03015 0.03099 1.87912 A18 1.82235 -0.00039 0.00000 0.00161 -0.00275 1.81960 A19 1.42535 -0.00040 0.00000 0.02407 0.02435 1.44971 A20 1.85032 -0.00015 0.00000 -0.00496 -0.00359 1.84672 A21 1.88031 0.00055 0.00000 0.00846 0.00665 1.88696 A22 2.03659 -0.00153 0.00000 -0.04740 -0.04584 1.99075 A23 1.98975 -0.00060 0.00000 -0.02550 -0.02552 1.96424 A24 1.82961 0.00098 0.00000 0.02057 0.01671 1.84632 A25 1.88143 0.00064 0.00000 0.04468 0.04742 1.92885 A26 1.43659 0.00111 0.00000 0.06745 0.06479 1.50138 A27 1.82733 0.00016 0.00000 0.01363 0.01055 1.83788 A28 2.00806 -0.00023 0.00000 -0.01243 -0.01240 1.99566 A29 1.89256 0.00040 0.00000 0.01185 0.01145 1.90401 A30 1.84936 0.00061 0.00000 0.00843 0.00984 1.85920 A31 1.79571 0.00009 0.00000 0.02736 0.02862 1.82433 A32 2.06229 -0.00087 0.00000 -0.03755 -0.03805 2.02423 A33 1.86640 -0.00002 0.00000 0.00874 0.00339 1.86979 A34 1.80571 -0.00147 0.00000 0.00883 0.00682 1.81253 A35 2.05261 -0.00009 0.00000 -0.04177 -0.04207 2.01054 A36 1.84328 0.00127 0.00000 0.02190 0.02261 1.86590 A37 1.96954 0.00096 0.00000 -0.00222 -0.00017 1.96937 A38 1.93747 -0.00046 0.00000 -0.00199 -0.00204 1.93543 A39 1.85222 -0.00019 0.00000 0.01682 0.01606 1.86828 A40 1.16152 0.00079 0.00000 0.06305 0.06374 1.22526 A41 1.92748 -0.00016 0.00000 -0.00286 0.00074 1.92821 A42 1.92169 0.00006 0.00000 -0.01170 -0.00895 1.91274 A43 1.91389 0.00032 0.00000 -0.00498 -0.00522 1.90866 A44 1.89131 0.00128 0.00000 0.03106 0.01861 1.90992 A45 1.89987 -0.00060 0.00000 -0.00787 -0.00520 1.89466 A46 1.90927 -0.00092 0.00000 -0.00329 0.00019 1.90946 A47 1.91443 -0.00042 0.00000 0.02515 0.01093 1.92536 A48 1.92372 -0.00167 0.00000 0.01162 -0.00376 1.91996 D1 3.13460 0.00052 0.00000 0.00098 0.00119 3.13579 D2 0.99831 0.00015 0.00000 0.01461 0.01441 1.01272 D3 -0.04850 0.00131 0.00000 -0.02842 -0.02874 -0.07725 D4 -2.18480 0.00093 0.00000 -0.01479 -0.01552 -2.20031 D5 0.10602 0.00023 0.00000 -0.03113 -0.03133 0.07469 D6 2.91581 0.00319 0.00000 0.02582 0.02459 2.94041 D7 -2.99331 -0.00056 0.00000 -0.00172 -0.00173 -2.99504 D8 -0.18352 0.00240 0.00000 0.05523 0.05420 -0.12932 D9 -1.41282 0.00118 0.00000 0.05475 0.05541 -1.35741 D10 2.68616 0.00118 0.00000 0.07812 0.07714 2.76330 D11 0.62434 0.00054 0.00000 0.06530 0.06572 0.69006 D12 2.71622 0.00115 0.00000 0.06049 0.06107 2.77729 D13 0.53201 0.00115 0.00000 0.08386 0.08281 0.61482 D14 -1.52981 0.00051 0.00000 0.07105 0.07138 -1.45843 D15 1.02751 -0.00025 0.00000 0.02369 0.02302 1.05054 D16 -1.79881 -0.00248 0.00000 -0.01652 -0.01807 -1.81688 D17 -3.04453 -0.00230 0.00000 -0.04636 -0.04654 -3.09108 D18 0.41233 -0.00453 0.00000 -0.08657 -0.08764 0.32470 D19 -0.85694 -0.00061 0.00000 0.00819 0.00933 -0.84761 D20 2.59992 -0.00284 0.00000 -0.03201 -0.03176 2.56816 D21 -1.07613 -0.00108 0.00000 0.00239 0.00345 -1.07268 D22 3.07040 -0.00059 0.00000 0.03071 0.03198 3.10238 D23 0.95283 -0.00082 0.00000 -0.00219 -0.00348 0.94936 D24 3.05849 0.00009 0.00000 0.03811 0.03769 3.09618 D25 0.92184 0.00059 0.00000 0.06643 0.06622 0.98806 D26 -1.19573 0.00035 0.00000 0.03353 0.03076 -1.16497 D27 0.99714 -0.00007 0.00000 0.01602 0.01644 1.01358 D28 -1.13952 0.00042 0.00000 0.04435 0.04496 -1.09455 D29 3.02610 0.00019 0.00000 0.01145 0.00951 3.03561 D30 2.27862 0.00110 0.00000 0.09112 0.09122 2.36984 D31 -1.98215 0.00183 0.00000 0.10378 0.10351 -1.87864 D32 0.37101 0.00076 0.00000 0.04958 0.04915 0.42016 D33 0.32064 0.00256 0.00000 0.10625 0.10602 0.42666 D34 2.34306 0.00329 0.00000 0.11891 0.11831 2.46137 D35 -1.58697 0.00222 0.00000 0.06471 0.06394 -1.52302 D36 -1.81630 0.00318 0.00000 0.13973 0.13986 -1.67644 D37 0.20612 0.00391 0.00000 0.15238 0.15215 0.35827 D38 2.55928 0.00284 0.00000 0.09818 0.09779 2.65706 D39 1.76522 0.00047 0.00000 0.00836 0.00614 1.77136 D40 -2.54345 0.00014 0.00000 0.01578 0.00879 -2.53466 D41 -2.06328 -0.00065 0.00000 -0.01130 -0.01180 -2.07507 D42 0.00216 -0.00041 0.00000 -0.01859 -0.02009 -0.01792 D43 2.05550 0.00068 0.00000 0.03542 0.03449 2.08999 D44 2.22941 -0.00107 0.00000 -0.03672 -0.03607 2.19334 D45 -1.98834 -0.00083 0.00000 -0.04401 -0.04436 -2.03270 D46 0.06500 0.00026 0.00000 0.01001 0.01022 0.07522 D47 -2.27746 0.00009 0.00000 0.18127 0.18222 -2.09524 D48 -0.21466 -0.00049 0.00000 0.16889 0.16909 -0.04557 D49 -0.25181 -0.00094 0.00000 -0.00055 0.00076 -0.25105 D50 0.96895 -0.00177 0.00000 -0.08092 -0.08294 0.88601 D51 -1.07927 -0.00160 0.00000 -0.06534 -0.06797 -1.14724 D52 -3.10256 -0.00289 0.00000 -0.10524 -0.10456 3.07607 D53 -1.93274 0.00041 0.00000 -0.16875 -0.16810 -2.10084 D54 0.10764 0.00006 0.00000 -0.18674 -0.18621 -0.07857 D55 2.23347 0.00022 0.00000 -0.18255 -0.18128 2.05219 D56 -0.82142 0.00383 0.00000 0.15798 0.15855 -0.66287 D57 0.15213 -0.00327 0.00000 -0.13261 -0.13311 0.01902 D58 -1.97770 -0.00339 0.00000 -0.12927 -0.12907 -2.10677 D59 2.12943 -0.00273 0.00000 -0.10418 -0.10485 2.02458 D60 0.66576 -0.00144 0.00000 -0.07358 -0.07394 0.59181 D61 2.90257 -0.00201 0.00000 -0.12112 -0.12176 2.78081 D62 -1.30388 -0.00194 0.00000 -0.10253 -0.10276 -1.40664 D63 -1.26328 -0.00181 0.00000 -0.10526 -0.10354 -1.36682 D64 0.97353 -0.00238 0.00000 -0.15280 -0.15135 0.82218 D65 3.05027 -0.00231 0.00000 -0.13421 -0.13235 2.91792 D66 2.99080 -0.00218 0.00000 -0.11571 -0.11549 2.87532 D67 -1.05556 -0.00276 0.00000 -0.16325 -0.16330 -1.21887 D68 1.02117 -0.00268 0.00000 -0.14465 -0.14430 0.87687 D69 0.76846 -0.00276 0.00000 -0.03572 -0.03432 0.73414 D70 -1.33210 -0.00146 0.00000 -0.01283 -0.01113 -1.34323 D71 2.82551 -0.00134 0.00000 -0.02037 -0.01945 2.80606 D72 -1.81500 0.00011 0.00000 -0.29417 -0.29304 -2.10804 D73 0.29122 0.00089 0.00000 -0.29070 -0.29178 -0.00056 D74 2.36616 0.00019 0.00000 -0.28130 -0.28380 2.08236 D75 1.86356 0.00012 0.00000 0.30888 0.30635 2.16991 D76 -0.24625 -0.00053 0.00000 0.30006 0.29929 0.05304 D77 -2.31524 -0.00003 0.00000 0.29334 0.29451 -2.02072 Item Value Threshold Converged? Maximum Force 0.004533 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.544522 0.001800 NO RMS Displacement 0.084938 0.001200 NO Predicted change in Energy=-7.852304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989416 -0.743284 1.458987 2 6 0 1.117648 -1.274653 0.055482 3 6 0 1.239158 1.301426 0.199054 4 6 0 1.106250 0.589843 1.529838 5 1 0 0.755832 -1.372524 2.312352 6 1 0 0.855624 1.136148 2.434765 7 6 0 -0.055060 -0.612279 -0.722733 8 1 0 -0.052238 -0.890454 -1.782968 9 6 0 -0.067043 0.943637 -0.563727 10 1 0 -0.052219 1.465551 -1.529519 11 1 0 1.380692 2.375258 0.339675 12 1 0 1.029154 -2.361926 -0.009431 13 6 0 2.307509 0.693374 -0.782743 14 1 0 1.816896 0.671293 -1.768798 15 1 0 3.208986 1.298655 -0.897870 16 6 0 2.530406 -0.786793 -0.429549 17 1 0 2.967106 -1.365420 -1.263132 18 1 0 3.210143 -0.886560 0.420309 19 6 0 -2.005664 0.077382 0.344832 20 1 0 -2.202791 -0.055929 1.421332 21 8 0 -1.299991 -1.031354 -0.168838 22 8 0 -1.248795 1.248022 0.144776 23 1 0 -2.962712 0.163874 -0.193662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506194 0.000000 3 C 2.414672 2.582936 0.000000 4 C 1.340111 2.377015 1.514926 0.000000 5 H 1.085696 2.287783 3.442330 2.141496 0.000000 6 H 2.121865 3.397293 2.274384 1.086350 2.513638 7 C 2.422394 1.555507 2.487360 2.804963 3.232222 8 H 3.408368 2.212723 3.224973 3.808945 4.202026 9 C 2.837813 2.589927 1.554352 2.425861 3.783326 10 H 3.859420 3.374838 2.163921 3.386529 4.844335 11 H 3.336355 3.670396 1.092210 2.163219 4.281095 12 H 2.185825 1.092798 3.675284 3.329900 2.538563 13 C 2.970977 2.447758 1.573221 2.608020 4.031779 14 H 3.619993 2.757472 2.145528 3.375300 4.686025 15 H 3.827634 3.450288 2.254656 3.289024 4.843417 16 C 2.437850 1.571353 2.534388 2.786134 3.318165 17 H 3.421730 2.273208 3.497979 3.884136 4.204030 18 H 2.455811 2.159224 2.953137 2.799497 3.136818 19 C 3.299294 3.415669 3.471081 3.369104 3.687713 20 H 3.265587 3.791589 3.896587 3.373210 3.358688 21 O 2.823859 2.440183 3.467633 3.362109 3.240233 22 O 3.271397 3.460045 2.489118 2.810308 3.947680 23 H 4.378755 4.333679 4.370808 4.439409 4.740063 6 7 8 9 10 6 H 0.000000 7 C 3.722383 0.000000 8 H 4.766614 1.096124 0.000000 9 C 3.143141 1.564066 2.202420 0.000000 10 H 4.080225 2.228966 2.369598 1.097892 0.000000 11 H 2.490079 3.480729 4.150154 2.227468 2.524814 12 H 4.270916 2.178436 2.545599 3.526420 4.257888 13 C 3.557580 2.700012 3.012867 2.397728 2.592729 14 H 4.337059 2.499206 2.435758 2.252908 2.044918 15 H 4.083035 3.786336 4.026311 3.312108 3.326003 16 C 3.834957 2.607882 2.917627 3.123962 3.599019 17 H 4.938688 3.161129 3.100365 3.876464 4.147491 18 H 3.700424 3.470350 3.936697 3.880451 4.469593 19 C 3.698077 2.328128 3.046327 2.309572 3.042392 20 H 3.435403 3.085334 3.948271 3.082370 3.955677 21 O 4.015407 1.425579 2.045032 2.361500 3.105305 22 O 3.112097 2.374509 3.117856 1.411086 2.069390 23 H 4.736416 3.055613 3.479706 3.021568 3.456855 11 12 13 14 15 11 H 0.000000 12 H 4.763021 0.000000 13 C 2.224308 3.401038 0.000000 14 H 2.745802 3.593929 1.101587 0.000000 15 H 2.456268 4.352108 1.091916 1.757844 0.000000 16 C 3.451394 2.216146 1.537961 2.104448 2.242518 17 H 4.367879 2.514050 2.214604 2.393090 2.699855 18 H 3.740702 2.667976 2.181347 3.026588 2.552011 19 C 4.092391 3.909711 4.500481 4.408188 5.498035 20 H 4.463407 4.220209 5.075648 5.183016 6.041599 21 O 4.364590 2.687145 4.045444 3.895364 5.127504 22 O 2.867551 4.271364 3.716883 3.659623 4.578372 23 H 4.903043 4.727430 5.329410 5.057982 6.314547 16 17 18 19 20 16 C 0.000000 17 H 1.104706 0.000000 18 H 1.092819 1.767017 0.000000 19 C 4.682136 5.421776 5.304670 0.000000 20 H 5.134499 5.970673 5.567032 1.102490 0.000000 21 O 3.847041 4.417827 4.550755 1.411073 2.072472 22 O 4.330437 5.156171 4.951211 1.408286 2.059124 23 H 5.579764 6.216530 6.291622 1.101543 1.798332 21 22 23 21 O 0.000000 22 O 2.301419 0.000000 23 H 2.047883 2.056071 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542592 -0.800497 1.396893 2 6 0 0.802757 -1.263319 -0.012621 3 6 0 0.748477 1.307009 0.236431 4 6 0 0.568452 0.533105 1.526262 5 1 0 0.290554 -1.478308 2.206698 6 1 0 0.220460 1.024361 2.430543 7 6 0 -0.352529 -0.641781 -0.848449 8 1 0 -0.257518 -0.874276 -1.915411 9 6 0 -0.475371 0.902382 -0.632180 10 1 0 -0.426335 1.464509 -1.573974 11 1 0 0.810656 2.380603 0.427353 12 1 0 0.788929 -2.350262 -0.124744 13 6 0 1.919843 0.807511 -0.687381 14 1 0 1.502029 0.797044 -1.706604 15 1 0 2.786507 1.471195 -0.713804 16 6 0 2.211862 -0.669804 -0.374990 17 1 0 2.742154 -1.184904 -1.195866 18 1 0 2.835309 -0.763514 0.517639 19 6 0 -2.413403 -0.118563 0.099822 20 1 0 -2.676598 -0.309002 1.153361 21 8 0 -1.603806 -1.159326 -0.402662 22 8 0 -1.720986 1.103639 -0.000434 23 1 0 -3.333896 -0.068216 -0.503135 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0913359 1.1682658 1.0627933 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.5820872044 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011191 0.005442 0.000714 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=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.582704017 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0091 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 -0.000440703 0.003974925 0.003000406 2 6 0.007268963 -0.005771602 0.004425273 3 6 -0.000805312 -0.000281409 0.000416626 4 6 -0.003890787 -0.002862048 0.001375539 5 1 0.000756341 -0.000817648 -0.000561266 6 1 0.007301967 0.002445606 0.000101869 7 6 -0.006115783 0.002065394 -0.007820441 8 1 0.002015681 -0.001950659 -0.000582465 9 6 0.007861654 -0.002727800 0.002998073 10 1 -0.004583747 -0.000980659 -0.000971085 11 1 -0.002769458 0.000951897 -0.003391412 12 1 -0.001578938 -0.000041267 0.001087926 13 6 -0.001224652 -0.003981976 -0.001656896 14 1 0.007736801 0.006721646 -0.000889179 15 1 0.002379538 -0.001723205 0.005383623 16 6 -0.004798559 0.003414365 -0.003023041 17 1 -0.007004906 0.003897250 0.001722329 18 1 0.001831987 -0.001328333 -0.001273547 19 6 -0.005703076 -0.000788414 -0.001234592 20 1 0.001610078 -0.000353727 -0.001622598 21 8 0.001089857 -0.001798794 0.001300935 22 8 0.000062560 0.001665616 0.000264637 23 1 -0.000999507 0.000270842 0.000949288 ------------------------------------------------------------------- Cartesian Forces: Max 0.007861654 RMS 0.003374999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006976001 RMS 0.002205673 Search for a saddle point. Step number 36 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 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00020 0.00224 0.00506 0.01165 0.01425 Eigenvalues --- 0.01546 0.02379 0.02746 0.02820 0.03111 Eigenvalues --- 0.03764 0.03894 0.04255 0.04580 0.04780 Eigenvalues --- 0.05321 0.05573 0.06458 0.06933 0.07698 Eigenvalues --- 0.07977 0.08437 0.08685 0.09325 0.09523 Eigenvalues --- 0.09969 0.10960 0.11125 0.11769 0.11948 Eigenvalues --- 0.12589 0.14032 0.14528 0.16647 0.17855 Eigenvalues --- 0.18067 0.21129 0.22196 0.22815 0.24439 Eigenvalues --- 0.25228 0.26284 0.27434 0.28122 0.30639 Eigenvalues --- 0.31577 0.32123 0.32149 0.33021 0.33831 Eigenvalues --- 0.34724 0.34910 0.34972 0.35302 0.35846 Eigenvalues --- 0.36049 0.41387 0.43407 0.45159 0.47387 Eigenvalues --- 0.52809 0.64799 1.19364 Eigenvectors required to have negative eigenvalues: D76 D73 D75 D77 D72 1 -0.37306 0.35936 -0.34880 -0.34566 0.33053 D74 D54 D55 D53 D47 1 0.32838 0.23681 0.22446 0.21030 -0.20671 RFO step: Lambda0=5.992803049D-04 Lambda=-1.24231616D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.07238568 RMS(Int)= 0.02331284 Iteration 2 RMS(Cart)= 0.03089821 RMS(Int)= 0.00325035 Iteration 3 RMS(Cart)= 0.00122512 RMS(Int)= 0.00309291 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00309291 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00309291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84629 0.00081 0.00000 -0.00557 -0.00538 2.84091 R2 2.53244 -0.00150 0.00000 -0.00402 -0.00387 2.52858 R3 2.05167 -0.00013 0.00000 -0.00027 -0.00027 2.05140 R4 2.06509 0.00010 0.00000 -0.00128 -0.00128 2.06381 R5 2.96943 -0.00204 0.00000 -0.01627 -0.01639 2.95303 R6 2.86280 0.00252 0.00000 0.00554 0.00547 2.86827 R7 2.93730 0.00619 0.00000 -0.01643 -0.01610 2.92120 R8 2.06398 0.00014 0.00000 0.00115 0.00115 2.06512 R9 2.97296 -0.00057 0.00000 -0.01269 -0.01321 2.95974 R10 2.05290 -0.00037 0.00000 -0.00090 -0.00090 2.05200 R11 2.07137 -0.00081 0.00000 0.00934 0.00911 2.08048 R12 2.95566 0.00174 0.00000 0.00360 0.00282 2.95847 R13 2.69395 0.00104 0.00000 -0.00040 0.00103 2.69498 R14 5.85884 -0.00002 0.00000 -0.19178 -0.19261 5.66623 R15 2.07472 0.00038 0.00000 0.01037 0.00973 2.08445 R16 2.66657 0.00224 0.00000 0.00088 0.00022 2.66679 R17 3.86434 0.00077 0.00000 0.13566 0.13687 4.00121 R18 2.08170 -0.00169 0.00000 -0.00517 -0.00526 2.07643 R19 2.06342 0.00044 0.00000 0.00058 0.00058 2.06400 R20 2.90632 -0.00264 0.00000 -0.01431 -0.01213 2.89419 R21 2.08759 -0.00461 0.00000 -0.02021 -0.01920 2.06839 R22 2.06513 0.00027 0.00000 0.00194 0.00194 2.06707 R23 2.08340 -0.00183 0.00000 -0.00347 -0.00347 2.07993 R24 2.66654 0.00134 0.00000 0.00062 0.00020 2.66674 R25 2.66128 0.00314 0.00000 0.00826 0.00638 2.66765 R26 2.08161 0.00043 0.00000 0.00715 0.00715 2.08877 A1 1.97446 -0.00141 0.00000 0.00199 0.00172 1.97619 A2 2.14870 -0.00033 0.00000 -0.01123 -0.01129 2.13741 A3 2.15766 0.00174 0.00000 0.01107 0.01104 2.16870 A4 1.98173 0.00057 0.00000 -0.00308 -0.00320 1.97853 A5 1.82827 -0.00212 0.00000 0.00776 0.00746 1.83573 A6 1.94268 0.00225 0.00000 0.01906 0.01925 1.96193 A7 1.82269 0.00604 0.00000 0.01515 0.01556 1.83826 A8 1.93915 -0.00139 0.00000 -0.00458 -0.00488 1.93427 A9 2.01113 -0.00253 0.00000 -0.02260 -0.02311 1.98802 A10 1.98056 -0.00151 0.00000 -0.01568 -0.01495 1.96561 A11 1.74716 -0.00138 0.00000 0.03007 0.02885 1.77601 A12 1.95233 0.00105 0.00000 0.00071 0.00134 1.95368 A13 2.01360 0.00308 0.00000 -0.00057 -0.00108 2.01251 A14 2.12256 0.00097 0.00000 0.02129 0.02136 2.14392 A15 2.11271 -0.00326 0.00000 -0.01285 -0.01283 2.09988 A16 1.92923 0.00371 0.00000 0.00581 0.00625 1.93548 A17 1.87912 -0.00071 0.00000 0.01968 0.02198 1.90110 A18 1.81960 0.00124 0.00000 0.00515 -0.00123 1.81837 A19 1.44971 -0.00237 0.00000 0.00914 0.00835 1.45806 A20 1.84672 0.00396 0.00000 0.02389 0.02536 1.87208 A21 1.88696 -0.00089 0.00000 0.01831 0.01818 1.90513 A22 1.99075 0.00105 0.00000 -0.04683 -0.04501 1.94575 A23 1.96424 -0.00209 0.00000 -0.01890 -0.02003 1.94420 A24 1.84632 -0.00131 0.00000 -0.00755 -0.01184 1.83448 A25 1.92885 -0.00059 0.00000 0.02847 0.03093 1.95978 A26 1.50138 -0.00076 0.00000 0.01097 0.00817 1.50955 A27 1.83788 0.00044 0.00000 0.01321 0.01082 1.84870 A28 1.99566 0.00130 0.00000 -0.01445 -0.01329 1.98238 A29 1.90401 -0.00183 0.00000 -0.00041 -0.00262 1.90139 A30 1.85920 -0.00140 0.00000 0.01581 0.01559 1.87480 A31 1.82433 0.00202 0.00000 0.02313 0.02650 1.85083 A32 2.02423 -0.00033 0.00000 -0.02846 -0.02924 1.99500 A33 1.86979 0.00132 0.00000 -0.02178 -0.02523 1.84456 A34 1.81253 0.00587 0.00000 0.04036 0.03915 1.85168 A35 2.01054 -0.00012 0.00000 -0.03414 -0.03426 1.97628 A36 1.86590 -0.00427 0.00000 0.00075 0.00080 1.86670 A37 1.96937 -0.00294 0.00000 -0.01450 -0.01196 1.95741 A38 1.93543 0.00006 0.00000 0.00335 0.00246 1.93789 A39 1.86828 0.00126 0.00000 0.00537 0.00452 1.87280 A40 1.22526 0.00600 0.00000 0.07330 0.07478 1.30004 A41 1.92821 -0.00086 0.00000 -0.01700 -0.01240 1.91582 A42 1.91274 -0.00057 0.00000 -0.02268 -0.01812 1.89462 A43 1.90866 0.00000 0.00000 -0.00052 -0.00062 1.90804 A44 1.90992 -0.00094 0.00000 -0.00384 -0.02033 1.88960 A45 1.89466 0.00122 0.00000 0.02180 0.02498 1.91965 A46 1.90946 0.00120 0.00000 0.02309 0.02640 1.93586 A47 1.92536 0.00023 0.00000 -0.00117 -0.01871 1.90665 A48 1.91996 0.00094 0.00000 -0.00557 -0.02725 1.89271 D1 3.13579 0.00092 0.00000 0.00281 0.00277 3.13856 D2 1.01272 -0.00077 0.00000 -0.02417 -0.02431 0.98841 D3 -0.07725 0.00101 0.00000 0.03105 0.03083 -0.04642 D4 -2.20031 -0.00068 0.00000 0.00406 0.00374 -2.19657 D5 0.07469 -0.00176 0.00000 0.01862 0.01834 0.09303 D6 2.94041 0.00084 0.00000 0.04722 0.04743 2.98783 D7 -2.99504 -0.00175 0.00000 -0.00873 -0.00924 -3.00428 D8 -0.12932 0.00085 0.00000 0.01987 0.01985 -0.10947 D9 -1.35741 0.00123 0.00000 0.05516 0.05605 -1.30136 D10 2.76330 0.00072 0.00000 0.06485 0.06427 2.82758 D11 0.69006 0.00220 0.00000 0.07822 0.07829 0.76834 D12 2.77729 0.00061 0.00000 0.04311 0.04380 2.82109 D13 0.61482 0.00009 0.00000 0.05280 0.05202 0.66684 D14 -1.45843 0.00158 0.00000 0.06617 0.06604 -1.39240 D15 1.05054 -0.00059 0.00000 -0.02549 -0.02650 1.02404 D16 -1.81688 -0.00389 0.00000 -0.05977 -0.06061 -1.87749 D17 -3.09108 0.00059 0.00000 -0.03749 -0.03759 -3.12866 D18 0.32470 -0.00271 0.00000 -0.07176 -0.07170 0.25299 D19 -0.84761 -0.00140 0.00000 -0.06029 -0.05946 -0.90707 D20 2.56816 -0.00470 0.00000 -0.09456 -0.09358 2.47458 D21 -1.07268 -0.00063 0.00000 0.00098 0.00222 -1.07046 D22 3.10238 0.00012 0.00000 0.00047 0.00165 3.10403 D23 0.94936 0.00083 0.00000 -0.01795 -0.02041 0.92895 D24 3.09618 -0.00209 0.00000 0.00538 0.00644 3.10263 D25 0.98806 -0.00133 0.00000 0.00487 0.00587 0.99393 D26 -1.16497 -0.00062 0.00000 -0.01355 -0.01618 -1.18115 D27 1.01358 -0.00182 0.00000 -0.00641 -0.00550 1.00808 D28 -1.09455 -0.00107 0.00000 -0.00693 -0.00607 -1.10062 D29 3.03561 -0.00036 0.00000 -0.02534 -0.02812 3.00749 D30 2.36984 0.00583 0.00000 0.12949 0.13044 2.50028 D31 -1.87864 0.00511 0.00000 0.14957 0.14924 -1.72940 D32 0.42016 0.00410 0.00000 0.09686 0.09587 0.51603 D33 0.42666 0.00052 0.00000 0.10297 0.10487 0.53153 D34 2.46137 -0.00020 0.00000 0.12305 0.12367 2.58503 D35 -1.52302 -0.00121 0.00000 0.07035 0.07030 -1.45272 D36 -1.67644 0.00260 0.00000 0.10377 0.10504 -1.57140 D37 0.35827 0.00188 0.00000 0.12385 0.12384 0.48210 D38 2.65706 0.00087 0.00000 0.07115 0.07047 2.72753 D39 1.77136 -0.00350 0.00000 -0.02190 -0.02401 1.74734 D40 -2.53466 -0.00053 0.00000 -0.00214 -0.00992 -2.54458 D41 -2.07507 0.00200 0.00000 0.01377 0.01337 -2.06170 D42 -0.01792 0.00225 0.00000 0.04051 0.04002 0.02210 D43 2.08999 -0.00054 0.00000 0.05962 0.05876 2.14875 D44 2.19334 0.00046 0.00000 -0.01454 -0.01455 2.17879 D45 -2.03270 0.00070 0.00000 0.01221 0.01210 -2.02059 D46 0.07522 -0.00209 0.00000 0.03132 0.03084 0.10606 D47 -2.09524 -0.00236 0.00000 0.16057 0.16130 -1.93394 D48 -0.04557 0.00216 0.00000 0.17862 0.17802 0.13245 D49 -0.25105 0.00041 0.00000 0.00675 0.00704 -0.24402 D50 0.88601 0.00010 0.00000 -0.06009 -0.06063 0.82538 D51 -1.14724 -0.00299 0.00000 -0.09000 -0.09143 -1.23867 D52 3.07607 0.00041 0.00000 -0.08736 -0.08385 2.99222 D53 -2.10084 -0.00330 0.00000 -0.22956 -0.22768 -2.32851 D54 -0.07857 0.00124 0.00000 -0.23012 -0.22736 -0.30593 D55 2.05219 -0.00244 0.00000 -0.24147 -0.24164 1.81056 D56 -0.66287 -0.00106 0.00000 0.13433 0.13284 -0.53003 D57 0.01902 -0.00056 0.00000 -0.11662 -0.11467 -0.09565 D58 -2.10677 -0.00160 0.00000 -0.11472 -0.11299 -2.21977 D59 2.02458 -0.00157 0.00000 -0.10187 -0.10130 1.92328 D60 0.59181 -0.00362 0.00000 -0.08596 -0.08689 0.50492 D61 2.78081 -0.00147 0.00000 -0.10912 -0.10984 2.67097 D62 -1.40664 -0.00182 0.00000 -0.10979 -0.11049 -1.51713 D63 -1.36682 -0.00432 0.00000 -0.11193 -0.11112 -1.47794 D64 0.82218 -0.00217 0.00000 -0.13509 -0.13407 0.68811 D65 2.91792 -0.00252 0.00000 -0.13575 -0.13472 2.78319 D66 2.87532 -0.00379 0.00000 -0.13183 -0.13202 2.74330 D67 -1.21887 -0.00164 0.00000 -0.15500 -0.15497 -1.37384 D68 0.87687 -0.00199 0.00000 -0.15566 -0.15563 0.72124 D69 0.73414 0.00698 0.00000 -0.00361 -0.00395 0.73019 D70 -1.34323 0.00151 0.00000 -0.02080 -0.02151 -1.36474 D71 2.80606 0.00241 0.00000 -0.01961 -0.02019 2.78587 D72 -2.10804 0.00031 0.00000 -0.28992 -0.28732 -2.39536 D73 -0.00056 -0.00156 0.00000 -0.33129 -0.32941 -0.32997 D74 2.08236 0.00007 0.00000 -0.29265 -0.29456 1.78779 D75 2.16991 -0.00189 0.00000 0.31433 0.31164 2.48154 D76 0.05304 0.00013 0.00000 0.35199 0.34967 0.40271 D77 -2.02072 -0.00151 0.00000 0.31399 0.31571 -1.70501 Item Value Threshold Converged? Maximum Force 0.006976 0.000450 NO RMS Force 0.002206 0.000300 NO Maximum Displacement 0.561636 0.001800 NO RMS Displacement 0.096288 0.001200 NO Predicted change in Energy=-7.926537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064069 -0.730850 1.495911 2 6 0 1.135542 -1.280727 0.098564 3 6 0 1.235949 1.298386 0.198493 4 6 0 1.182442 0.601044 1.545576 5 1 0 0.890198 -1.361603 2.362136 6 1 0 1.015039 1.173642 2.452893 7 6 0 -0.082221 -0.643382 -0.678349 8 1 0 -0.104917 -0.925496 -1.742293 9 6 0 -0.081106 0.913460 -0.513403 10 1 0 -0.125889 1.421735 -1.491337 11 1 0 1.345722 2.378387 0.324168 12 1 0 1.042173 -2.368009 0.055742 13 6 0 2.310173 0.710771 -0.778147 14 1 0 1.863845 0.758287 -1.781092 15 1 0 3.237654 1.286953 -0.805400 16 6 0 2.501280 -0.777216 -0.469939 17 1 0 2.838155 -1.340201 -1.346062 18 1 0 3.247281 -0.922533 0.316742 19 6 0 -2.064613 0.079040 0.270357 20 1 0 -2.499996 -0.046151 1.273455 21 8 0 -1.300006 -1.059086 -0.063516 22 8 0 -1.205495 1.199000 0.290161 23 1 0 -2.876972 0.217833 -0.466229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503347 0.000000 3 C 2.414670 2.583000 0.000000 4 C 1.338066 2.374260 1.517821 0.000000 5 H 1.085553 2.278265 3.446220 2.145730 0.000000 6 H 2.131973 3.403133 2.268630 1.085871 2.539939 7 C 2.459479 1.578844 2.505371 2.844962 3.272001 8 H 3.448243 2.248039 3.241947 3.846778 4.245795 9 C 2.837697 2.582479 1.545832 2.435889 3.793161 10 H 3.869531 3.379689 2.173785 3.407067 4.860931 11 H 3.334616 3.672083 1.092817 2.162740 4.283496 12 H 2.180564 1.092123 3.674286 3.324840 2.520993 13 C 2.966881 2.472741 1.566229 2.585248 4.021497 14 H 3.687265 2.867248 2.145860 3.399376 4.754814 15 H 3.753935 3.439333 2.239364 3.197101 4.749598 16 C 2.435629 1.562677 2.521107 2.775110 3.310248 17 H 3.405217 2.233691 3.451790 3.856345 4.188762 18 H 2.488693 2.152985 2.998652 2.845150 3.151549 19 C 3.456379 3.481303 3.519330 3.527328 3.896395 20 H 3.636050 4.015181 4.113466 3.748768 3.795926 21 O 2.851035 2.450977 3.472376 3.392309 3.282118 22 O 3.213888 3.415584 2.445185 2.763306 3.904061 23 H 4.503532 4.320295 4.304134 4.546763 4.968485 6 7 8 9 10 6 H 0.000000 7 C 3.782887 0.000000 8 H 4.822890 1.100945 0.000000 9 C 3.173033 1.565556 2.211899 0.000000 10 H 4.113419 2.219811 2.360702 1.103042 0.000000 11 H 2.468244 3.489291 4.158156 2.209836 2.525249 12 H 4.276723 2.185747 2.574798 3.514786 4.256756 13 C 3.511586 2.750861 3.072394 2.414412 2.636002 14 H 4.338159 2.639676 2.590880 2.326790 2.117348 15 H 3.945799 3.842382 4.116489 3.352451 3.435418 16 C 3.815456 2.595346 2.903986 3.086907 3.575004 17 H 4.906651 3.075710 2.998441 3.780793 4.054005 18 H 3.733630 3.486217 3.934064 3.890780 4.488097 19 C 3.930124 2.313399 2.983331 2.290161 2.943645 20 H 3.903132 3.164152 3.950238 3.156698 3.928758 21 O 4.083727 1.426124 2.065037 2.362003 3.093816 22 O 3.099810 2.365190 3.139367 1.411204 2.094968 23 H 4.958084 2.932119 3.258808 2.881491 3.173118 11 12 13 14 15 11 H 0.000000 12 H 4.763661 0.000000 13 C 2.219507 3.432503 0.000000 14 H 2.706529 3.717907 1.098801 0.000000 15 H 2.458975 4.349764 1.092222 1.766016 0.000000 16 C 3.453079 2.221701 1.531541 2.117360 2.217109 17 H 4.341075 2.499399 2.192665 2.354184 2.711800 18 H 3.809469 2.649532 2.178218 3.023236 2.478129 19 C 4.113427 3.960584 4.542818 4.483593 5.543495 20 H 4.644251 4.406904 5.283912 5.387066 6.246553 21 O 4.355043 2.685759 4.083685 4.032725 5.161846 22 O 2.810839 4.222619 3.706692 3.728963 4.577068 23 H 4.808728 4.724270 5.219842 4.949374 6.216647 16 17 18 19 20 16 C 0.000000 17 H 1.094546 0.000000 18 H 1.093846 1.762597 0.000000 19 C 4.704104 5.353895 5.405693 0.000000 20 H 5.346647 6.085416 5.891903 1.100652 0.000000 21 O 3.833328 4.341466 4.565201 1.411179 2.062402 22 O 4.268883 5.047363 4.932425 1.411662 2.047682 23 H 5.469528 5.988678 6.278531 1.105328 1.799528 21 22 23 21 O 0.000000 22 O 2.287570 0.000000 23 H 2.068701 2.080541 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603481 -0.724330 1.443062 2 6 0 0.790693 -1.274733 0.056678 3 6 0 0.765307 1.306565 0.146947 4 6 0 0.656808 0.611776 1.492041 5 1 0 0.403103 -1.359721 2.300122 6 1 0 0.404693 1.178862 2.383089 7 6 0 -0.402245 -0.697102 -0.801222 8 1 0 -0.342873 -0.983346 -1.862646 9 6 0 -0.483657 0.858628 -0.646172 10 1 0 -0.488347 1.361164 -1.628078 11 1 0 0.816754 2.390893 0.272778 12 1 0 0.750561 -2.365308 0.014631 13 6 0 1.926555 0.766372 -0.754589 14 1 0 1.544475 0.789921 -1.784553 15 1 0 2.826277 1.384917 -0.725414 16 6 0 2.165727 -0.710147 -0.425488 17 1 0 2.584311 -1.259662 -1.274518 18 1 0 2.865063 -0.818161 0.408635 19 6 0 -2.473190 -0.064514 0.012924 20 1 0 -2.966450 -0.206601 0.986547 21 8 0 -1.636850 -1.166958 -0.263806 22 8 0 -1.669752 1.094194 0.081279 23 1 0 -3.241621 0.034061 -0.775459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0951921 1.1578540 1.0546303 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.5702385139 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.38D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 0.023089 -0.009848 0.006938 Ang= 2.98 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=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.590500486 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0092 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 -0.000318785 0.003161924 0.002005291 2 6 -0.004572610 -0.001690211 -0.004452280 3 6 0.002394158 -0.000059987 0.003021900 4 6 -0.004209838 0.000933227 0.000642734 5 1 0.000705233 -0.000003720 -0.000085615 6 1 0.005501277 0.000699197 0.000311985 7 6 0.001920271 0.001666963 0.000974206 8 1 0.003093356 -0.001701638 0.002453452 9 6 0.006016601 -0.003960578 -0.000218390 10 1 -0.004246403 -0.000245170 0.002025329 11 1 -0.002190247 0.000604222 -0.003303595 12 1 0.000924351 -0.000703225 0.000797210 13 6 -0.001867325 -0.000004076 -0.000320111 14 1 0.005922166 0.005868024 -0.001520496 15 1 0.001088153 -0.001206493 0.002952317 16 6 -0.003831168 -0.002856142 0.000302853 17 1 -0.002110670 0.000687958 -0.002125122 18 1 0.001210609 -0.000840922 -0.001779462 19 6 -0.001967463 0.001367740 0.000033004 20 1 0.001385951 -0.000493262 -0.002494006 21 8 0.000345263 -0.002415289 0.002068359 22 8 -0.006162799 0.000475758 -0.000960624 23 1 0.000969918 0.000715701 -0.000328939 ------------------------------------------------------------------- Cartesian Forces: Max 0.006162799 RMS 0.002497962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005279179 RMS 0.001442862 Search for a saddle point. Step number 37 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 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00273 0.00432 0.00499 0.01172 0.01428 Eigenvalues --- 0.01543 0.02389 0.02738 0.02822 0.03111 Eigenvalues --- 0.03774 0.03919 0.04262 0.04574 0.04787 Eigenvalues --- 0.05330 0.05579 0.06480 0.06936 0.07715 Eigenvalues --- 0.07973 0.08485 0.08733 0.09261 0.09502 Eigenvalues --- 0.09940 0.10995 0.11130 0.11747 0.12069 Eigenvalues --- 0.12554 0.14142 0.14539 0.16731 0.17775 Eigenvalues --- 0.18107 0.21085 0.22077 0.22881 0.24452 Eigenvalues --- 0.25343 0.26389 0.27531 0.27831 0.30562 Eigenvalues --- 0.31565 0.31875 0.32127 0.33004 0.33827 Eigenvalues --- 0.34720 0.34931 0.35001 0.35452 0.35844 Eigenvalues --- 0.36082 0.41261 0.43431 0.45086 0.47458 Eigenvalues --- 0.52904 0.64828 1.20053 Eigenvectors required to have negative eigenvalues: D73 D76 D74 D72 D77 1 0.37217 -0.36031 0.35483 0.34597 -0.34314 D75 D47 D48 D54 D55 1 -0.33111 -0.24213 -0.22860 0.20498 0.18305 RFO step: Lambda0=4.569641697D-04 Lambda=-7.82137784D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05933010 RMS(Int)= 0.00390939 Iteration 2 RMS(Cart)= 0.00445688 RMS(Int)= 0.00106288 Iteration 3 RMS(Cart)= 0.00000896 RMS(Int)= 0.00106284 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84091 0.00421 0.00000 0.01334 0.01373 2.85465 R2 2.52858 0.00003 0.00000 -0.01703 -0.01652 2.51205 R3 2.05140 -0.00018 0.00000 -0.00012 -0.00012 2.05128 R4 2.06381 0.00059 0.00000 0.00023 0.00023 2.06404 R5 2.95303 0.00234 0.00000 -0.00302 -0.00276 2.95028 R6 2.86827 -0.00121 0.00000 -0.00651 -0.00644 2.86182 R7 2.92120 0.00174 0.00000 0.00077 0.00140 2.92260 R8 2.06512 0.00000 0.00000 -0.00009 -0.00009 2.06504 R9 2.95974 0.00008 0.00000 -0.01141 -0.01263 2.94711 R10 2.05200 -0.00022 0.00000 -0.00156 -0.00156 2.05044 R11 2.08048 -0.00034 0.00000 -0.00157 -0.00162 2.07887 R12 2.95847 -0.00004 0.00000 -0.00824 -0.00906 2.94941 R13 2.69498 0.00047 0.00000 0.00907 0.00915 2.70414 R14 5.66623 -0.00528 0.00000 -0.23074 -0.23216 5.43408 R15 2.08445 -0.00075 0.00000 -0.00514 -0.00562 2.07883 R16 2.66679 0.00343 0.00000 0.01579 0.01589 2.68268 R17 4.00121 0.00173 0.00000 0.09515 0.09675 4.09796 R18 2.07643 -0.00075 0.00000 0.00234 0.00252 2.07895 R19 2.06400 0.00021 0.00000 0.00138 0.00138 2.06538 R20 2.89419 0.00246 0.00000 0.00223 0.00303 2.89723 R21 2.06839 0.00125 0.00000 -0.00515 -0.00448 2.06392 R22 2.06707 -0.00034 0.00000 0.00216 0.00216 2.06924 R23 2.07993 -0.00276 0.00000 -0.00878 -0.00878 2.07115 R24 2.66674 0.00086 0.00000 0.00976 0.00948 2.67622 R25 2.66765 -0.00084 0.00000 0.00213 0.00186 2.66951 R26 2.08877 -0.00040 0.00000 -0.00444 -0.00444 2.08433 A1 1.97619 0.00144 0.00000 0.01166 0.01165 1.98784 A2 2.13741 -0.00074 0.00000 -0.01449 -0.01529 2.12212 A3 2.16870 -0.00069 0.00000 0.00523 0.00441 2.17311 A4 1.97853 0.00105 0.00000 -0.00280 -0.00305 1.97548 A5 1.83573 -0.00263 0.00000 -0.01393 -0.01351 1.82222 A6 1.96193 -0.00021 0.00000 -0.00496 -0.00492 1.95701 A7 1.83826 0.00058 0.00000 0.03170 0.03279 1.87104 A8 1.93427 0.00044 0.00000 0.01332 0.01309 1.94736 A9 1.98802 -0.00028 0.00000 -0.03017 -0.03052 1.95750 A10 1.96561 0.00048 0.00000 -0.02594 -0.02568 1.93993 A11 1.77601 -0.00033 0.00000 0.01473 0.01344 1.78945 A12 1.95368 -0.00084 0.00000 -0.00321 -0.00263 1.95105 A13 2.01251 -0.00081 0.00000 -0.00848 -0.00999 2.00252 A14 2.14392 0.00099 0.00000 0.02237 0.02041 2.16433 A15 2.09988 0.00016 0.00000 0.01078 0.00866 2.10854 A16 1.93548 -0.00012 0.00000 0.00602 0.00551 1.94099 A17 1.90110 -0.00241 0.00000 -0.01760 -0.01766 1.88344 A18 1.81837 0.00122 0.00000 0.01661 0.01629 1.83466 A19 1.45806 0.00268 0.00000 0.03802 0.03718 1.49524 A20 1.87208 -0.00151 0.00000 0.01663 0.01747 1.88955 A21 1.90513 -0.00041 0.00000 -0.00327 -0.00345 1.90168 A22 1.94575 0.00383 0.00000 0.02559 0.02535 1.97110 A23 1.94420 0.00193 0.00000 0.00695 0.00550 1.94971 A24 1.83448 -0.00096 0.00000 -0.00067 -0.00199 1.83249 A25 1.95978 -0.00276 0.00000 -0.04206 -0.04059 1.91919 A26 1.50955 0.00074 0.00000 0.02143 0.01949 1.52904 A27 1.84870 0.00059 0.00000 0.00703 0.00414 1.85285 A28 1.98238 -0.00123 0.00000 -0.01013 -0.00874 1.97364 A29 1.90139 0.00063 0.00000 0.00408 0.00207 1.90346 A30 1.87480 -0.00036 0.00000 0.00385 0.00401 1.87880 A31 1.85083 0.00002 0.00000 0.03632 0.03955 1.89037 A32 1.99500 0.00042 0.00000 -0.03444 -0.03524 1.95976 A33 1.84456 -0.00062 0.00000 -0.03170 -0.03524 1.80932 A34 1.85168 -0.00078 0.00000 0.02125 0.01961 1.87129 A35 1.97628 0.00089 0.00000 0.00449 0.00504 1.98132 A36 1.86670 0.00090 0.00000 0.00167 0.00237 1.86907 A37 1.95741 0.00078 0.00000 -0.01342 -0.01209 1.94531 A38 1.93789 -0.00064 0.00000 -0.00373 -0.00413 1.93376 A39 1.87280 -0.00113 0.00000 -0.00960 -0.01047 1.86233 A40 1.30004 -0.00216 0.00000 0.04482 0.04520 1.34525 A41 1.91582 -0.00130 0.00000 -0.01015 -0.00914 1.90667 A42 1.89462 -0.00019 0.00000 0.00731 0.00800 1.90262 A43 1.90804 0.00066 0.00000 0.00985 0.00981 1.91785 A44 1.88960 0.00096 0.00000 0.01856 0.01576 1.90536 A45 1.91965 0.00041 0.00000 -0.00717 -0.00677 1.91288 A46 1.93586 -0.00057 0.00000 -0.01832 -0.01754 1.91832 A47 1.90665 -0.00113 0.00000 0.00343 -0.00009 1.90656 A48 1.89271 -0.00044 0.00000 0.02061 0.01749 1.91020 D1 3.13856 -0.00030 0.00000 -0.01362 -0.01365 3.12491 D2 0.98841 0.00115 0.00000 0.00393 0.00344 0.99185 D3 -0.04642 -0.00015 0.00000 0.04553 0.04540 -0.00102 D4 -2.19657 0.00130 0.00000 0.06308 0.06249 -2.13408 D5 0.09303 -0.00066 0.00000 0.00175 0.00155 0.09457 D6 2.98783 0.00089 0.00000 0.11422 0.11507 3.10290 D7 -3.00428 -0.00081 0.00000 -0.05807 -0.05893 -3.06321 D8 -0.10947 0.00074 0.00000 0.05440 0.05459 -0.05488 D9 -1.30136 0.00088 0.00000 0.05435 0.05515 -1.24621 D10 2.82758 -0.00011 0.00000 0.05341 0.05317 2.88075 D11 0.76834 0.00020 0.00000 0.06157 0.06163 0.82997 D12 2.82109 0.00150 0.00000 0.07024 0.07075 2.89184 D13 0.66684 0.00050 0.00000 0.06931 0.06877 0.73561 D14 -1.39240 0.00081 0.00000 0.07747 0.07723 -1.31517 D15 1.02404 -0.00148 0.00000 -0.03984 -0.04048 0.98356 D16 -1.87749 -0.00312 0.00000 -0.15112 -0.15194 -2.02943 D17 -3.12866 -0.00030 0.00000 -0.04403 -0.04323 3.11129 D18 0.25299 -0.00194 0.00000 -0.15531 -0.15469 0.09830 D19 -0.90707 -0.00130 0.00000 -0.06174 -0.06052 -0.96760 D20 2.47458 -0.00294 0.00000 -0.17301 -0.17199 2.30259 D21 -1.07046 0.00115 0.00000 0.01313 0.01313 -1.05733 D22 3.10403 -0.00004 0.00000 -0.00317 -0.00196 3.10206 D23 0.92895 0.00113 0.00000 0.03523 0.03508 0.96402 D24 3.10263 -0.00004 0.00000 -0.00901 -0.00915 3.09347 D25 0.99393 -0.00123 0.00000 -0.02531 -0.02424 0.96968 D26 -1.18115 -0.00006 0.00000 0.01309 0.01279 -1.16836 D27 1.00808 0.00092 0.00000 -0.00159 -0.00166 1.00641 D28 -1.10062 -0.00027 0.00000 -0.01789 -0.01675 -1.11737 D29 3.00749 0.00091 0.00000 0.02051 0.02029 3.02777 D30 2.50028 0.00274 0.00000 0.15665 0.15769 2.65797 D31 -1.72940 0.00200 0.00000 0.16029 0.16041 -1.56899 D32 0.51603 0.00212 0.00000 0.10934 0.10865 0.62468 D33 0.53153 0.00236 0.00000 0.12365 0.12483 0.65636 D34 2.58503 0.00162 0.00000 0.12729 0.12755 2.71258 D35 -1.45272 0.00175 0.00000 0.07634 0.07579 -1.37693 D36 -1.57140 0.00239 0.00000 0.14710 0.14848 -1.42292 D37 0.48210 0.00165 0.00000 0.15074 0.15120 0.63330 D38 2.72753 0.00178 0.00000 0.09979 0.09944 2.82697 D39 1.74734 0.00046 0.00000 -0.02625 -0.02765 1.71969 D40 -2.54458 0.00049 0.00000 -0.01306 -0.01527 -2.55984 D41 -2.06170 0.00017 0.00000 0.02290 0.02245 -2.03925 D42 0.02210 -0.00016 0.00000 0.03332 0.03261 0.05471 D43 2.14875 -0.00303 0.00000 -0.01418 -0.01454 2.13421 D44 2.17879 0.00237 0.00000 0.03139 0.03139 2.21018 D45 -2.02059 0.00204 0.00000 0.04181 0.04155 -1.97904 D46 0.10606 -0.00083 0.00000 -0.00569 -0.00560 0.10045 D47 -1.93394 0.00170 0.00000 -0.08561 -0.08466 -2.01861 D48 0.13245 0.00106 0.00000 -0.07821 -0.07826 0.05419 D49 -0.24402 0.00167 0.00000 0.02865 0.02853 -0.21549 D50 0.82538 -0.00083 0.00000 -0.04805 -0.04908 0.77630 D51 -1.23867 0.00012 0.00000 -0.07069 -0.07186 -1.31053 D52 2.99222 0.00186 0.00000 -0.04687 -0.04693 2.94528 D53 -2.32851 0.00058 0.00000 0.05346 0.05338 -2.27513 D54 -0.30593 0.00013 0.00000 0.08529 0.08593 -0.22000 D55 1.81056 0.00030 0.00000 0.06957 0.06927 1.87983 D56 -0.53003 0.00204 0.00000 0.12329 0.12189 -0.40814 D57 -0.09565 -0.00255 0.00000 -0.12410 -0.12131 -0.21696 D58 -2.21977 -0.00124 0.00000 -0.11807 -0.11544 -2.33520 D59 1.92328 -0.00156 0.00000 -0.09974 -0.09817 1.82511 D60 0.50492 -0.00002 0.00000 -0.08862 -0.08942 0.41550 D61 2.67097 0.00104 0.00000 -0.07680 -0.07728 2.59369 D62 -1.51713 -0.00032 0.00000 -0.10075 -0.10133 -1.61846 D63 -1.47794 -0.00101 0.00000 -0.11680 -0.11578 -1.59371 D64 0.68811 0.00005 0.00000 -0.10497 -0.10363 0.58448 D65 2.78319 -0.00130 0.00000 -0.12893 -0.12769 2.65551 D66 2.74330 -0.00081 0.00000 -0.12619 -0.12611 2.61719 D67 -1.37384 0.00025 0.00000 -0.11437 -0.11397 -1.48781 D68 0.72124 -0.00111 0.00000 -0.13832 -0.13802 0.58322 D69 0.73019 -0.00211 0.00000 -0.01787 -0.01895 0.71124 D70 -1.36474 -0.00230 0.00000 -0.03900 -0.03926 -1.40400 D71 2.78587 -0.00123 0.00000 -0.01946 -0.01994 2.76593 D72 -2.39536 -0.00100 0.00000 0.12193 0.12217 -2.27320 D73 -0.32997 -0.00140 0.00000 0.13585 0.13583 -0.19413 D74 1.78779 -0.00125 0.00000 0.12067 0.12001 1.90781 D75 2.48154 -0.00024 0.00000 -0.13442 -0.13517 2.34638 D76 0.40271 0.00088 0.00000 -0.13695 -0.13791 0.26480 D77 -1.70501 0.00011 0.00000 -0.12881 -0.12879 -1.83380 Item Value Threshold Converged? Maximum Force 0.005279 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.307082 0.001800 NO RMS Displacement 0.059716 0.001200 NO Predicted change in Energy=-5.787105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068636 -0.696022 1.510455 2 6 0 1.095396 -1.271829 0.114145 3 6 0 1.217007 1.302227 0.195054 4 6 0 1.198406 0.626355 1.550154 5 1 0 0.966977 -1.330526 2.385302 6 1 0 1.166804 1.212102 2.462966 7 6 0 -0.092514 -0.655720 -0.695115 8 1 0 -0.076562 -0.947306 -1.755738 9 6 0 -0.084124 0.896903 -0.536153 10 1 0 -0.119817 1.405932 -1.510715 11 1 0 1.294747 2.388200 0.288680 12 1 0 1.004581 -2.360139 0.095944 13 6 0 2.324013 0.720883 -0.737017 14 1 0 1.964909 0.866472 -1.766650 15 1 0 3.280337 1.241583 -0.642899 16 6 0 2.454282 -0.785069 -0.480748 17 1 0 2.750620 -1.320169 -1.385570 18 1 0 3.224995 -0.986338 0.270584 19 6 0 -2.086934 0.055862 0.256030 20 1 0 -2.442307 -0.085492 1.283144 21 8 0 -1.341215 -1.080926 -0.140489 22 8 0 -1.254201 1.196037 0.209997 23 1 0 -2.945724 0.190263 -0.422928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510614 0.000000 3 C 2.396934 2.578197 0.000000 4 C 1.329322 2.382401 1.514413 0.000000 5 H 1.085489 2.275543 3.433816 2.140190 0.000000 6 H 2.134912 3.419353 2.270257 1.085046 2.551650 7 C 2.492877 1.563848 2.518095 2.889882 3.326688 8 H 3.470251 2.230529 3.246430 3.876967 4.287662 9 C 2.838111 2.552950 1.546574 2.463890 3.821146 10 H 3.867571 3.359660 2.169678 3.422627 4.883470 11 H 3.325100 3.669607 1.092771 2.169032 4.281610 12 H 2.185001 1.092244 3.669860 3.327377 2.510514 13 C 2.938490 2.490960 1.559544 2.550897 3.974758 14 H 3.739534 2.977545 2.144183 3.412678 4.802226 15 H 3.644567 3.415307 2.227818 3.085842 4.597541 16 C 2.427516 1.561219 2.518801 2.773789 3.274728 17 H 3.406698 2.234110 3.424514 3.849259 4.171447 18 H 2.504286 2.154338 3.045529 2.888795 3.112739 19 C 3.478008 3.451104 3.531738 3.576825 3.972688 20 H 3.570873 3.910152 4.062054 3.719248 3.793162 21 O 2.946379 2.457306 3.512337 3.496106 3.430696 22 O 3.265984 3.408835 2.473534 2.852339 4.006133 23 H 4.542968 4.330913 4.352780 4.610535 5.050563 6 7 8 9 10 6 H 0.000000 7 C 3.879190 0.000000 8 H 4.899639 1.100090 0.000000 9 C 3.264795 1.560762 2.211007 0.000000 10 H 4.181280 2.217286 2.366355 1.100071 0.000000 11 H 2.475297 3.486803 4.145568 2.192168 2.490716 12 H 4.288358 2.175876 2.567819 3.491869 4.246047 13 C 3.438069 2.781437 3.095709 2.422902 2.653339 14 H 4.318111 2.774571 2.730845 2.390310 2.168549 15 H 3.756899 3.870220 4.159137 3.383754 3.512999 16 C 3.783087 2.559073 2.838502 3.045588 3.533738 17 H 4.871560 3.000271 2.875589 3.697660 3.960643 18 H 3.725027 3.470986 3.873988 3.892003 4.481490 19 C 4.098081 2.321366 3.015816 2.312176 2.968775 20 H 4.012656 3.124131 3.946425 3.136235 3.927334 21 O 4.280901 1.430967 2.055779 2.376687 3.090921 22 O 3.307173 2.365956 3.137652 1.419613 2.071650 23 H 5.126931 2.988408 3.361924 2.949732 3.262956 11 12 13 14 15 11 H 0.000000 12 H 4.761100 0.000000 13 C 2.211648 3.453610 0.000000 14 H 2.643701 3.847403 1.100135 0.000000 15 H 2.474902 4.324044 1.092951 1.770275 0.000000 16 C 3.464993 2.216992 1.533146 2.149562 2.194533 17 H 4.321421 2.514970 2.183691 2.354562 2.719326 18 H 3.887633 2.616881 2.177529 3.028373 2.408557 19 C 4.108119 3.926850 4.569995 4.600626 5.569705 20 H 4.590608 4.297033 5.239188 5.443439 6.182185 21 O 4.378050 2.682358 4.127501 4.167399 5.196653 22 O 2.815063 4.214438 3.731786 3.791888 4.614276 23 H 4.828965 4.730611 5.305689 5.135870 6.318029 16 17 18 19 20 16 C 0.000000 17 H 1.092177 0.000000 18 H 1.094992 1.754800 0.000000 19 C 4.676821 5.290580 5.413223 0.000000 20 H 5.251410 5.967658 5.827101 1.096008 0.000000 21 O 3.822186 4.283757 4.585652 1.416196 2.056702 22 O 4.260840 4.991564 4.982934 1.412644 2.050745 23 H 5.487684 5.971299 6.320057 1.102981 1.800042 21 22 23 21 O 0.000000 22 O 2.305422 0.000000 23 H 2.066432 2.067226 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648760 -0.637266 1.481328 2 6 0 0.741250 -1.276323 0.115676 3 6 0 0.787995 1.301180 0.078355 4 6 0 0.740066 0.688784 1.462594 5 1 0 0.533792 -1.233139 2.381331 6 1 0 0.659665 1.315145 2.344939 7 6 0 -0.433851 -0.733887 -0.762118 8 1 0 -0.372038 -1.073869 -1.806527 9 6 0 -0.474472 0.824016 -0.676883 10 1 0 -0.489665 1.285908 -1.675172 11 1 0 0.832005 2.392155 0.122903 12 1 0 0.681559 -2.366511 0.146088 13 6 0 1.943262 0.710110 -0.786615 14 1 0 1.617095 0.796994 -1.833689 15 1 0 2.880721 1.262664 -0.684655 16 6 0 2.106323 -0.777790 -0.454802 17 1 0 2.449491 -1.345383 -1.322514 18 1 0 2.855133 -0.921041 0.331182 19 6 0 -2.479939 -0.038123 0.085332 20 1 0 -2.867547 -0.142016 1.105234 21 8 0 -1.689138 -1.169575 -0.230990 22 8 0 -1.678252 1.122796 0.013729 23 1 0 -3.317444 0.039123 -0.628239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0786289 1.1468262 1.0455537 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.6791826896 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.24D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 0.023128 -0.009965 0.008383 Ang= 3.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.595549656 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0091 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 -0.002804802 -0.008906739 -0.000057429 2 6 -0.000811698 -0.001964523 -0.003678674 3 6 0.000390832 0.002148761 0.003403049 4 6 -0.002926083 0.010206040 -0.000321400 5 1 0.000346466 0.000095743 0.000291451 6 1 0.001949504 0.000069302 0.000420990 7 6 -0.001126187 0.001367320 0.002838883 8 1 0.003989231 -0.001233297 0.002257424 9 6 -0.002181591 -0.003977232 -0.000853624 10 1 -0.001421823 -0.000603010 -0.000150483 11 1 -0.000850261 0.000414444 -0.001871026 12 1 0.000912803 -0.000586777 0.001116914 13 6 -0.000028650 0.002394445 -0.001728804 14 1 0.005751188 0.002826950 0.000109264 15 1 -0.000486759 0.000450464 0.001504018 16 6 -0.001852315 -0.004096252 0.000661047 17 1 -0.002484935 -0.001163046 -0.003224128 18 1 0.000283190 -0.000162028 -0.001750624 19 6 0.000361275 0.000110140 -0.003353130 20 1 -0.000695022 0.000326257 0.000650686 21 8 0.003275154 0.003719320 0.001643220 22 8 0.000867450 -0.001186696 0.002014033 23 1 -0.000456967 -0.000249587 0.000078343 ------------------------------------------------------------------- Cartesian Forces: Max 0.010206040 RMS 0.002534655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010915827 RMS 0.001612771 Search for a saddle point. Step number 38 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 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00150 0.00339 0.00497 0.01216 0.01438 Eigenvalues --- 0.01542 0.02395 0.02727 0.02806 0.03105 Eigenvalues --- 0.03782 0.03934 0.04267 0.04571 0.04773 Eigenvalues --- 0.05344 0.05582 0.06489 0.06932 0.07745 Eigenvalues --- 0.07977 0.08474 0.08714 0.09313 0.09496 Eigenvalues --- 0.09950 0.10992 0.11066 0.11660 0.12188 Eigenvalues --- 0.12686 0.14266 0.14571 0.16794 0.17800 Eigenvalues --- 0.18209 0.21040 0.22175 0.22919 0.24601 Eigenvalues --- 0.25437 0.26536 0.27741 0.28044 0.30631 Eigenvalues --- 0.31583 0.32072 0.32132 0.33012 0.33809 Eigenvalues --- 0.34734 0.34945 0.35036 0.35639 0.35846 Eigenvalues --- 0.36146 0.41263 0.43579 0.45097 0.47485 Eigenvalues --- 0.53292 0.64791 1.20862 Eigenvectors required to have negative eigenvalues: D73 D76 D74 D72 D77 1 0.35806 -0.35035 0.34485 0.33915 -0.33482 D75 D47 D48 D54 D55 1 -0.32449 -0.23399 -0.22124 0.19968 0.18677 RFO step: Lambda0=2.414935969D-03 Lambda=-4.71526054D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.05664929 RMS(Int)= 0.02068257 Iteration 2 RMS(Cart)= 0.02720998 RMS(Int)= 0.00263918 Iteration 3 RMS(Cart)= 0.00099715 RMS(Int)= 0.00248046 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00248046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85465 0.00263 0.00000 0.00849 0.00833 2.86298 R2 2.51205 0.01092 0.00000 0.03802 0.03797 2.55002 R3 2.05128 0.00015 0.00000 0.00033 0.00033 2.05161 R4 2.06404 0.00049 0.00000 0.00173 0.00173 2.06577 R5 2.95028 0.00135 0.00000 -0.00861 -0.00901 2.94127 R6 2.86182 -0.00119 0.00000 -0.01134 -0.01125 2.85057 R7 2.92260 -0.00248 0.00000 0.02397 0.02408 2.94668 R8 2.06504 0.00019 0.00000 0.00019 0.00019 2.06523 R9 2.94711 0.00212 0.00000 -0.00459 -0.00472 2.94239 R10 2.05044 0.00033 0.00000 0.00014 0.00014 2.05058 R11 2.07887 0.00011 0.00000 -0.00594 -0.00583 2.07304 R12 2.94941 -0.00270 0.00000 -0.02167 -0.02176 2.92766 R13 2.70414 -0.00256 0.00000 -0.02355 -0.02317 2.68096 R14 5.43408 -0.00393 0.00000 -0.24971 -0.24989 5.18419 R15 2.07883 0.00054 0.00000 -0.00423 -0.00422 2.07461 R16 2.68268 -0.00013 0.00000 0.00548 0.00581 2.68849 R17 4.09796 0.00267 0.00000 0.02845 0.02886 4.12683 R18 2.07895 -0.00125 0.00000 -0.00288 -0.00309 2.07586 R19 2.06538 -0.00008 0.00000 0.00020 0.00020 2.06558 R20 2.89723 0.00562 0.00000 0.02238 0.02396 2.92119 R21 2.06392 0.00199 0.00000 -0.00002 0.00019 2.06411 R22 2.06924 -0.00097 0.00000 -0.00231 -0.00231 2.06693 R23 2.07115 0.00079 0.00000 0.00710 0.00710 2.07825 R24 2.67622 -0.00146 0.00000 -0.01394 -0.01500 2.66122 R25 2.66951 -0.00180 0.00000 0.00721 0.00614 2.67565 R26 2.08433 0.00028 0.00000 -0.00343 -0.00343 2.08090 A1 1.98784 0.00072 0.00000 0.00551 0.00576 1.99360 A2 2.12212 -0.00010 0.00000 0.00428 0.00409 2.12621 A3 2.17311 -0.00064 0.00000 -0.01005 -0.01025 2.16286 A4 1.97548 -0.00016 0.00000 -0.00453 -0.00491 1.97058 A5 1.82222 0.00051 0.00000 0.01165 0.01141 1.83364 A6 1.95701 -0.00012 0.00000 0.01799 0.01825 1.97525 A7 1.87104 -0.00273 0.00000 0.00066 0.00106 1.87211 A8 1.94736 0.00138 0.00000 0.02377 0.02340 1.97076 A9 1.95750 0.00101 0.00000 -0.00116 -0.00124 1.95627 A10 1.93993 0.00079 0.00000 0.00047 0.00047 1.94040 A11 1.78945 0.00048 0.00000 -0.00350 -0.00440 1.78505 A12 1.95105 -0.00109 0.00000 -0.02180 -0.02116 1.92989 A13 2.00252 -0.00130 0.00000 -0.00491 -0.00514 1.99738 A14 2.16433 0.00073 0.00000 0.00054 -0.00052 2.16381 A15 2.10854 0.00071 0.00000 0.01281 0.01182 2.12036 A16 1.94099 -0.00031 0.00000 0.01219 0.01231 1.95330 A17 1.88344 0.00018 0.00000 -0.00256 0.00012 1.88356 A18 1.83466 -0.00101 0.00000 0.00808 0.00241 1.83707 A19 1.49524 0.00390 0.00000 0.07578 0.07583 1.57107 A20 1.88955 -0.00202 0.00000 0.01087 0.01174 1.90129 A21 1.90168 0.00001 0.00000 -0.01139 -0.01145 1.89023 A22 1.97110 -0.00006 0.00000 0.01622 0.01769 1.98878 A23 1.94971 0.00191 0.00000 0.00162 0.00112 1.95082 A24 1.83249 0.00035 0.00000 0.00383 0.00071 1.83320 A25 1.91919 -0.00015 0.00000 -0.01979 -0.01881 1.90038 A26 1.52904 0.00077 0.00000 0.02494 0.02407 1.55311 A27 1.85285 0.00038 0.00000 0.00763 0.00651 1.85935 A28 1.97364 -0.00161 0.00000 -0.00994 -0.00922 1.96441 A29 1.90346 0.00130 0.00000 0.00852 0.00760 1.91107 A30 1.87880 0.00002 0.00000 -0.02112 -0.02128 1.85753 A31 1.89037 -0.00114 0.00000 0.00965 0.01095 1.90133 A32 1.95976 0.00098 0.00000 0.00574 0.00568 1.96543 A33 1.80932 -0.00118 0.00000 -0.02200 -0.02324 1.78607 A34 1.87129 -0.00016 0.00000 0.01385 0.01309 1.88438 A35 1.98132 -0.00155 0.00000 0.00583 0.00520 1.98651 A36 1.86907 0.00134 0.00000 -0.00542 -0.00507 1.86400 A37 1.94531 0.00199 0.00000 0.00095 0.00223 1.94755 A38 1.93376 -0.00135 0.00000 -0.01672 -0.01683 1.91693 A39 1.86233 -0.00034 0.00000 0.00017 -0.00017 1.86216 A40 1.34525 -0.00393 0.00000 0.02258 0.02214 1.36738 A41 1.90667 0.00028 0.00000 0.01211 0.01480 1.92148 A42 1.90262 -0.00033 0.00000 -0.00600 -0.00297 1.89966 A43 1.91785 -0.00045 0.00000 -0.01049 -0.01068 1.90717 A44 1.90536 -0.00154 0.00000 0.00825 -0.00528 1.90008 A45 1.91288 0.00083 0.00000 -0.00579 -0.00166 1.91122 A46 1.91832 0.00119 0.00000 0.00212 0.00591 1.92423 A47 1.90656 0.00189 0.00000 0.03165 0.01534 1.92190 A48 1.91020 -0.00011 0.00000 0.02706 0.01082 1.92102 D1 3.12491 -0.00101 0.00000 0.03121 0.03094 -3.12733 D2 0.99185 -0.00110 0.00000 0.00391 0.00354 0.99539 D3 -0.00102 0.00020 0.00000 0.04868 0.04848 0.04747 D4 -2.13408 0.00011 0.00000 0.02138 0.02108 -2.11300 D5 0.09457 0.00050 0.00000 -0.02305 -0.02328 0.07130 D6 3.10290 0.00171 0.00000 0.04976 0.04930 -3.13098 D7 -3.06321 -0.00074 0.00000 -0.04095 -0.04108 -3.10429 D8 -0.05488 0.00046 0.00000 0.03185 0.03149 -0.02339 D9 -1.24621 0.00158 0.00000 0.05336 0.05371 -1.19250 D10 2.88075 0.00019 0.00000 0.03822 0.03759 2.91834 D11 0.82997 0.00062 0.00000 0.03820 0.03814 0.86811 D12 2.89184 0.00152 0.00000 0.04108 0.04136 2.93320 D13 0.73561 0.00013 0.00000 0.02594 0.02524 0.76085 D14 -1.31517 0.00056 0.00000 0.02591 0.02579 -1.28938 D15 0.98356 0.00063 0.00000 -0.00109 -0.00153 0.98203 D16 -2.02943 -0.00054 0.00000 -0.07038 -0.07111 -2.10055 D17 3.11129 0.00066 0.00000 0.01444 0.01444 3.12574 D18 0.09830 -0.00052 0.00000 -0.05484 -0.05514 0.04316 D19 -0.96760 0.00110 0.00000 0.00327 0.00371 -0.96389 D20 2.30259 -0.00007 0.00000 -0.06601 -0.06587 2.23672 D21 -1.05733 0.00154 0.00000 0.00686 0.00700 -1.05033 D22 3.10206 0.00044 0.00000 0.00511 0.00547 3.10753 D23 0.96402 0.00066 0.00000 0.02767 0.02596 0.98998 D24 3.09347 0.00113 0.00000 -0.02317 -0.02300 3.07047 D25 0.96968 0.00003 0.00000 -0.02491 -0.02453 0.94515 D26 -1.16836 0.00026 0.00000 -0.00236 -0.00405 -1.17240 D27 1.00641 0.00176 0.00000 0.00417 0.00398 1.01040 D28 -1.11737 0.00066 0.00000 0.00243 0.00245 -1.11492 D29 3.02777 0.00089 0.00000 0.02499 0.02294 3.05071 D30 2.65797 -0.00034 0.00000 0.07395 0.07431 2.73228 D31 -1.56899 -0.00096 0.00000 0.04755 0.04751 -1.52148 D32 0.62468 0.00015 0.00000 0.05440 0.05404 0.67872 D33 0.65636 0.00213 0.00000 0.07561 0.07602 0.73238 D34 2.71258 0.00151 0.00000 0.04921 0.04922 2.76180 D35 -1.37693 0.00262 0.00000 0.05605 0.05575 -1.32118 D36 -1.42292 0.00145 0.00000 0.08750 0.08776 -1.33516 D37 0.63330 0.00082 0.00000 0.06110 0.06096 0.69426 D38 2.82697 0.00193 0.00000 0.06794 0.06749 2.89446 D39 1.71969 0.00143 0.00000 -0.03206 -0.03334 1.68635 D40 -2.55984 0.00016 0.00000 -0.01733 -0.02371 -2.58355 D41 -2.03925 -0.00084 0.00000 0.05269 0.05228 -1.98697 D42 0.05471 -0.00098 0.00000 0.04665 0.04642 0.10113 D43 2.13421 0.00006 0.00000 0.02609 0.02492 2.15913 D44 2.21018 -0.00033 0.00000 0.04508 0.04455 2.25474 D45 -1.97904 -0.00046 0.00000 0.03904 0.03869 -1.94035 D46 0.10045 0.00058 0.00000 0.01849 0.01720 0.11765 D47 -2.01861 0.00118 0.00000 -0.21607 -0.21573 -2.23434 D48 0.05419 0.00038 0.00000 -0.19902 -0.20013 -0.14594 D49 -0.21549 0.00245 0.00000 0.02851 0.02855 -0.18694 D50 0.77630 -0.00104 0.00000 -0.03183 -0.03162 0.74468 D51 -1.31053 0.00028 0.00000 -0.03891 -0.03939 -1.34992 D52 2.94528 -0.00121 0.00000 -0.03229 -0.02936 2.91592 D53 -2.27513 0.00084 0.00000 0.14561 0.14687 -2.12827 D54 -0.22000 -0.00141 0.00000 0.16961 0.17114 -0.04886 D55 1.87983 0.00098 0.00000 0.16340 0.16318 2.04301 D56 -0.40814 0.00261 0.00000 0.07201 0.07153 -0.33661 D57 -0.21696 -0.00172 0.00000 -0.07519 -0.07466 -0.29162 D58 -2.33520 -0.00004 0.00000 -0.05642 -0.05616 -2.39137 D59 1.82511 -0.00058 0.00000 -0.05655 -0.05674 1.76837 D60 0.41550 0.00056 0.00000 -0.06438 -0.06481 0.35069 D61 2.59369 -0.00021 0.00000 -0.04682 -0.04748 2.54622 D62 -1.61846 -0.00023 0.00000 -0.05695 -0.05718 -1.67564 D63 -1.59371 0.00003 0.00000 -0.08307 -0.08269 -1.67640 D64 0.58448 -0.00073 0.00000 -0.06552 -0.06536 0.51912 D65 2.65551 -0.00075 0.00000 -0.07564 -0.07506 2.58044 D66 2.61719 0.00016 0.00000 -0.06667 -0.06687 2.55031 D67 -1.48781 -0.00061 0.00000 -0.04911 -0.04954 -1.53735 D68 0.58322 -0.00063 0.00000 -0.05924 -0.05925 0.52397 D69 0.71124 -0.00188 0.00000 -0.00689 -0.00704 0.70420 D70 -1.40400 -0.00203 0.00000 -0.02994 -0.02981 -1.43381 D71 2.76593 -0.00133 0.00000 -0.01014 -0.01044 2.75549 D72 -2.27320 -0.00004 0.00000 0.31120 0.31315 -1.96004 D73 -0.19413 -0.00119 0.00000 0.31599 0.31517 0.12103 D74 1.90781 -0.00017 0.00000 0.32013 0.31814 2.22595 D75 2.34638 0.00059 0.00000 -0.28977 -0.29119 2.05519 D76 0.26480 0.00135 0.00000 -0.30576 -0.30425 -0.03945 D77 -1.83380 0.00057 0.00000 -0.30508 -0.30254 -2.13634 Item Value Threshold Converged? Maximum Force 0.010916 0.000450 NO RMS Force 0.001613 0.000300 NO Maximum Displacement 0.501839 0.001800 NO RMS Displacement 0.079413 0.001200 NO Predicted change in Energy=-1.421569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018963 -0.687946 1.505265 2 6 0 1.065191 -1.275933 0.109763 3 6 0 1.202159 1.316286 0.189844 4 6 0 1.141157 0.655353 1.544426 5 1 0 0.927704 -1.314009 2.387527 6 1 0 1.138784 1.238081 2.459802 7 6 0 -0.092223 -0.650749 -0.734748 8 1 0 0.013336 -0.964990 -1.780467 9 6 0 -0.079430 0.891705 -0.590364 10 1 0 -0.069830 1.392119 -1.567472 11 1 0 1.285087 2.404315 0.250570 12 1 0 0.950108 -2.362988 0.102062 13 6 0 2.339368 0.729501 -0.697194 14 1 0 2.057573 0.930024 -1.739824 15 1 0 3.297951 1.228934 -0.534519 16 6 0 2.422273 -0.799458 -0.485081 17 1 0 2.707655 -1.317652 -1.403288 18 1 0 3.191336 -1.029876 0.257741 19 6 0 -2.055345 0.034543 0.288348 20 1 0 -2.176745 -0.121112 1.370250 21 8 0 -1.374569 -1.057249 -0.284118 22 8 0 -1.294375 1.209888 0.078001 23 1 0 -3.047822 0.134498 -0.178092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515022 0.000000 3 C 2.404337 2.597070 0.000000 4 C 1.349414 2.407051 1.508458 0.000000 5 H 1.085666 2.282228 3.438544 2.152851 0.000000 6 H 2.152923 3.442146 2.272189 1.085122 2.561823 7 C 2.500756 1.563222 2.529728 2.902028 3.350936 8 H 3.447328 2.185418 3.240316 3.866834 4.281361 9 C 2.844895 2.549311 1.559316 2.470430 3.840225 10 H 3.867021 3.349610 2.170683 3.419535 4.894918 11 H 3.347709 3.689499 1.092873 2.180286 4.303515 12 H 2.186204 1.093157 3.688942 3.350716 2.514799 13 C 2.933164 2.509277 1.557047 2.542847 3.960332 14 H 3.771888 3.045003 2.145822 3.420755 4.831906 15 H 3.609561 3.416822 2.219161 3.050044 4.541254 16 C 2.437866 1.556451 2.533885 2.806534 3.278777 17 H 3.421679 2.233551 3.426692 3.877588 4.187901 18 H 2.528326 2.145445 3.076671 2.949371 3.121017 19 C 3.384413 3.389246 3.501986 3.490095 3.888924 20 H 3.248397 3.665049 3.857002 3.411995 3.477853 21 O 3.011191 2.481006 3.535228 3.550417 3.536110 22 O 3.315176 3.427516 2.501303 2.896503 4.079412 23 H 4.477594 4.357643 4.426549 4.559156 4.948270 6 7 8 9 10 6 H 0.000000 7 C 3.910014 0.000000 8 H 4.909179 1.097004 0.000000 9 C 3.302657 1.549249 2.207321 0.000000 10 H 4.207542 2.206182 2.368174 1.097837 0.000000 11 H 2.502442 3.493029 4.134571 2.203875 2.483065 12 H 4.308391 2.172204 2.525045 3.483164 4.234199 13 C 3.415652 2.796272 3.074932 2.426583 2.645880 14 H 4.309981 2.851429 2.787766 2.426831 2.183823 15 H 3.691619 3.881569 4.141785 3.394635 3.526410 16 C 3.804109 2.531233 2.740146 3.021529 3.490724 17 H 4.890459 2.954831 2.743353 3.648280 3.883843 18 H 3.769041 3.451164 3.776001 3.887115 4.453388 19 C 4.045514 2.317369 3.091683 2.326178 3.037985 20 H 3.745299 3.009446 3.928817 3.044427 3.919078 21 O 4.372023 1.418704 2.043001 2.359999 3.057572 22 O 3.405002 2.359598 3.145491 1.422690 2.059199 23 H 5.069916 3.108382 3.625903 3.091065 3.518583 11 12 13 14 15 11 H 0.000000 12 H 4.781364 0.000000 13 C 2.194257 3.483151 0.000000 14 H 2.594597 3.932296 1.098497 0.000000 15 H 2.459574 4.338146 1.093059 1.755176 0.000000 16 C 3.478295 2.226349 1.545827 2.167602 2.209894 17 H 4.314161 2.539247 2.196597 2.363876 2.754689 18 H 3.927786 2.612380 2.175582 3.019419 2.396094 19 C 4.095819 3.849105 4.557167 4.672416 5.546302 20 H 4.428967 4.051113 5.039161 5.357882 5.951728 21 O 4.397964 2.694107 4.142033 4.224682 5.207857 22 O 2.847817 4.219447 3.746437 3.823398 4.633034 23 H 4.910185 4.722220 5.444751 5.397864 6.449315 16 17 18 19 20 16 C 0.000000 17 H 1.092278 0.000000 18 H 1.093771 1.753790 0.000000 19 C 4.619829 5.232231 5.353652 0.000000 20 H 5.005334 5.742959 5.556962 1.099763 0.000000 21 O 3.810886 4.240861 4.598027 1.408256 2.063195 22 O 4.262395 4.959730 5.017017 1.415894 2.054275 23 H 5.557738 6.060970 6.361824 1.101166 1.794846 21 22 23 21 O 0.000000 22 O 2.297275 0.000000 23 H 2.057007 2.072829 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630431 -0.599961 1.507534 2 6 0 0.717389 -1.285907 0.159496 3 6 0 0.797456 1.307773 0.053749 4 6 0 0.723163 0.745091 1.451359 5 1 0 0.534704 -1.162641 2.431058 6 1 0 0.689864 1.392145 2.321820 7 6 0 -0.435764 -0.749738 -0.749582 8 1 0 -0.302405 -1.136137 -1.767584 9 6 0 -0.458755 0.799005 -0.717324 10 1 0 -0.440057 1.227699 -1.727828 11 1 0 0.855942 2.398949 0.036874 12 1 0 0.625669 -2.373017 0.228576 13 6 0 1.964616 0.684491 -0.767017 14 1 0 1.699758 0.802808 -1.826521 15 1 0 2.908855 1.216002 -0.623192 16 6 0 2.075766 -0.822899 -0.442977 17 1 0 2.390635 -1.399381 -1.315673 18 1 0 2.834382 -0.981590 0.328809 19 6 0 -2.433330 -0.037171 0.184322 20 1 0 -2.573243 -0.117072 1.272218 21 8 0 -1.718010 -1.151681 -0.294604 22 8 0 -1.693472 1.136911 -0.096568 23 1 0 -3.418073 0.006300 -0.306551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0535062 1.1496392 1.0489973 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.0531767828 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.55D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.012865 0.000571 0.003886 Ang= 1.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.597047670 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0092 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 -0.000181258 0.010756187 -0.000336550 2 6 -0.005161147 0.003051251 0.001054826 3 6 -0.004109784 -0.000994578 -0.001795498 4 6 -0.000821724 -0.011702710 -0.000751999 5 1 -0.000101231 -0.000031377 0.000018994 6 1 0.000178548 -0.000155617 0.000240222 7 6 0.005898259 -0.001426238 0.001354295 8 1 0.000094183 0.000031402 -0.000187905 9 6 -0.000762121 0.002058461 0.000837899 10 1 -0.001317870 -0.000075893 -0.000853978 11 1 -0.002303074 0.000079779 0.000049085 12 1 0.002468488 -0.000026065 0.000510762 13 6 0.000647467 -0.001206831 -0.002728744 14 1 0.003502217 0.001544794 -0.000293348 15 1 0.000116219 -0.001113545 0.002725860 16 6 0.001892231 0.000842697 0.003440445 17 1 -0.003075368 -0.000933853 -0.003129604 18 1 0.001408187 -0.000862154 -0.001477916 19 6 0.001518980 0.002912135 0.004025571 20 1 -0.000393145 -0.000327743 0.000501165 21 8 -0.001204931 -0.002894326 -0.001339010 22 8 0.000576014 0.000146459 -0.000875190 23 1 0.001130860 0.000327765 -0.000989382 ------------------------------------------------------------------- Cartesian Forces: Max 0.011702710 RMS 0.002657245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010999644 RMS 0.001410034 Search for a saddle point. Step number 39 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 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00368 0.00332 0.00490 0.01214 0.01438 Eigenvalues --- 0.01544 0.02401 0.02737 0.02801 0.03114 Eigenvalues --- 0.03787 0.03944 0.04266 0.04577 0.04777 Eigenvalues --- 0.05351 0.05589 0.06496 0.06929 0.07767 Eigenvalues --- 0.07981 0.08531 0.08728 0.09396 0.09511 Eigenvalues --- 0.09997 0.10948 0.11018 0.11632 0.12270 Eigenvalues --- 0.12912 0.14335 0.14626 0.16833 0.17827 Eigenvalues --- 0.18286 0.21037 0.22241 0.22959 0.24697 Eigenvalues --- 0.25488 0.26605 0.27913 0.28208 0.30685 Eigenvalues --- 0.31593 0.32134 0.32326 0.33027 0.33805 Eigenvalues --- 0.34748 0.34950 0.35056 0.35785 0.35854 Eigenvalues --- 0.36265 0.41259 0.43764 0.45153 0.47498 Eigenvalues --- 0.53598 0.64796 1.21576 Eigenvectors required to have negative eigenvalues: D76 D73 D75 D72 D74 1 -0.37166 0.36914 -0.34335 0.34123 0.33706 D77 D54 D47 D48 D55 1 -0.33692 0.22577 -0.22052 -0.22023 0.21378 RFO step: Lambda0=4.221474903D-05 Lambda=-3.41852683D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04467103 RMS(Int)= 0.00265243 Iteration 2 RMS(Cart)= 0.00289049 RMS(Int)= 0.00052581 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00052580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86298 -0.00096 0.00000 0.00330 0.00342 2.86639 R2 2.55002 -0.01100 0.00000 -0.02616 -0.02602 2.52400 R3 2.05161 0.00004 0.00000 0.00017 0.00017 2.05178 R4 2.06577 -0.00024 0.00000 0.00040 0.00040 2.06617 R5 2.94127 0.00178 0.00000 0.00138 0.00156 2.94283 R6 2.85057 0.00046 0.00000 -0.00206 -0.00204 2.84853 R7 2.94668 -0.00576 0.00000 -0.01797 -0.01759 2.92909 R8 2.06523 -0.00009 0.00000 -0.00012 -0.00012 2.06511 R9 2.94239 0.00150 0.00000 0.00634 0.00582 2.94821 R10 2.05058 0.00012 0.00000 0.00102 0.00102 2.05161 R11 2.07304 0.00032 0.00000 -0.00264 -0.00281 2.07023 R12 2.92766 0.00119 0.00000 -0.00535 -0.00604 2.92162 R13 2.68096 0.00142 0.00000 0.01253 0.01240 2.69336 R14 5.18419 -0.00255 0.00000 -0.22300 -0.22393 4.96026 R15 2.07461 0.00089 0.00000 0.00250 0.00221 2.07682 R16 2.68849 -0.00190 0.00000 0.00268 0.00276 2.69125 R17 4.12683 0.00214 0.00000 0.06499 0.06591 4.19273 R18 2.07586 0.00014 0.00000 -0.00280 -0.00258 2.07328 R19 2.06558 0.00000 0.00000 0.00006 0.00006 2.06564 R20 2.92119 -0.00108 0.00000 0.01654 0.01702 2.93821 R21 2.06411 0.00272 0.00000 0.01603 0.01638 2.08049 R22 2.06693 0.00017 0.00000 -0.00045 -0.00045 2.06648 R23 2.07825 0.00058 0.00000 -0.00057 -0.00057 2.07768 R24 2.66122 0.00258 0.00000 0.01629 0.01631 2.67753 R25 2.67565 -0.00145 0.00000 -0.01118 -0.01104 2.66461 R26 2.08090 -0.00057 0.00000 -0.00141 -0.00141 2.07949 A1 1.99360 0.00046 0.00000 0.00491 0.00473 1.99832 A2 2.12621 -0.00024 0.00000 -0.00520 -0.00513 2.12108 A3 2.16286 -0.00021 0.00000 -0.00006 -0.00001 2.16285 A4 1.97058 0.00006 0.00000 -0.00305 -0.00321 1.96737 A5 1.83364 0.00123 0.00000 0.00962 0.00991 1.84355 A6 1.97525 -0.00228 0.00000 -0.03467 -0.03458 1.94067 A7 1.87211 -0.00170 0.00000 0.02117 0.02171 1.89382 A8 1.97076 0.00033 0.00000 0.00274 0.00276 1.97351 A9 1.95627 0.00037 0.00000 -0.02018 -0.02040 1.93587 A10 1.94040 -0.00014 0.00000 -0.02185 -0.02169 1.91871 A11 1.78505 0.00096 0.00000 0.00928 0.00867 1.79372 A12 1.92989 0.00016 0.00000 0.00905 0.00933 1.93921 A13 1.99738 0.00073 0.00000 -0.00124 -0.00159 1.99580 A14 2.16381 -0.00065 0.00000 0.00251 0.00246 2.16627 A15 2.12036 -0.00010 0.00000 0.00048 0.00042 2.12078 A16 1.95330 -0.00063 0.00000 -0.01167 -0.01236 1.94094 A17 1.88356 0.00020 0.00000 -0.00196 -0.00208 1.88147 A18 1.83707 -0.00100 0.00000 -0.00097 -0.00053 1.83654 A19 1.57107 -0.00090 0.00000 0.02475 0.02421 1.59528 A20 1.90129 -0.00109 0.00000 0.00245 0.00291 1.90420 A21 1.89023 0.00117 0.00000 -0.00560 -0.00582 1.88441 A22 1.98878 -0.00229 0.00000 0.00347 0.00338 1.99216 A23 1.95082 0.00017 0.00000 0.00297 0.00226 1.95308 A24 1.83320 0.00140 0.00000 0.00536 0.00513 1.83833 A25 1.90038 0.00060 0.00000 -0.00814 -0.00744 1.89294 A26 1.55311 -0.00062 0.00000 0.02779 0.02627 1.57937 A27 1.85935 -0.00022 0.00000 0.00895 0.00755 1.86691 A28 1.96441 0.00042 0.00000 -0.01358 -0.01296 1.95146 A29 1.91107 -0.00084 0.00000 0.00018 -0.00099 1.91008 A30 1.85753 0.00037 0.00000 0.00522 0.00535 1.86287 A31 1.90133 0.00066 0.00000 0.02608 0.02777 1.92910 A32 1.96543 -0.00032 0.00000 -0.02321 -0.02378 1.94165 A33 1.78607 -0.00099 0.00000 -0.04174 -0.04324 1.74283 A34 1.88438 -0.00204 0.00000 0.00332 0.00208 1.88646 A35 1.98651 0.00063 0.00000 -0.01757 -0.01742 1.96910 A36 1.86400 0.00110 0.00000 0.01327 0.01373 1.87774 A37 1.94755 0.00058 0.00000 -0.00744 -0.00651 1.94104 A38 1.91693 0.00032 0.00000 0.00806 0.00792 1.92485 A39 1.86216 -0.00050 0.00000 0.00205 0.00160 1.86376 A40 1.36738 -0.00082 0.00000 0.05730 0.05750 1.42488 A41 1.92148 0.00012 0.00000 -0.00067 -0.00062 1.92086 A42 1.89966 0.00082 0.00000 0.01260 0.01265 1.91230 A43 1.90717 0.00055 0.00000 0.00482 0.00482 1.91199 A44 1.90008 0.00088 0.00000 0.00192 0.00184 1.90192 A45 1.91122 -0.00088 0.00000 -0.01007 -0.01017 1.90105 A46 1.92423 -0.00149 0.00000 -0.00851 -0.00858 1.91565 A47 1.92190 -0.00125 0.00000 -0.00463 -0.00503 1.91687 A48 1.92102 -0.00024 0.00000 0.00168 0.00170 1.92272 D1 -3.12733 -0.00095 0.00000 -0.03049 -0.03064 3.12522 D2 0.99539 0.00100 0.00000 0.00785 0.00738 1.00277 D3 0.04747 -0.00101 0.00000 -0.01929 -0.01931 0.02816 D4 -2.11300 0.00094 0.00000 0.01905 0.01871 -2.09429 D5 0.07130 0.00026 0.00000 -0.00530 -0.00550 0.06580 D6 -3.13098 -0.00028 0.00000 0.02734 0.02750 -3.10349 D7 -3.10429 0.00032 0.00000 -0.01688 -0.01724 -3.12154 D8 -0.02339 -0.00022 0.00000 0.01576 0.01576 -0.00764 D9 -1.19250 0.00010 0.00000 0.05216 0.05274 -1.13976 D10 2.91834 0.00046 0.00000 0.07152 0.07144 2.98978 D11 0.86811 0.00000 0.00000 0.07032 0.07057 0.93868 D12 2.93320 0.00056 0.00000 0.07036 0.07062 3.00382 D13 0.76085 0.00092 0.00000 0.08972 0.08932 0.85017 D14 -1.28938 0.00045 0.00000 0.08852 0.08845 -1.20093 D15 0.98203 -0.00033 0.00000 -0.01822 -0.01835 0.96368 D16 -2.10055 0.00021 0.00000 -0.05004 -0.05048 -2.15102 D17 3.12574 -0.00149 0.00000 -0.02913 -0.02865 3.09709 D18 0.04316 -0.00094 0.00000 -0.06095 -0.06077 -0.01761 D19 -0.96389 -0.00070 0.00000 -0.03109 -0.03036 -0.99425 D20 2.23672 -0.00015 0.00000 -0.06291 -0.06248 2.17424 D21 -1.05033 -0.00001 0.00000 0.02406 0.02414 -1.02619 D22 3.10753 -0.00028 0.00000 0.02238 0.02320 3.13073 D23 0.98998 -0.00039 0.00000 0.03453 0.03465 1.02463 D24 3.07047 0.00081 0.00000 0.02021 0.02009 3.09056 D25 0.94515 0.00054 0.00000 0.01853 0.01914 0.96429 D26 -1.17240 0.00043 0.00000 0.03069 0.03060 -1.14180 D27 1.01040 0.00015 0.00000 0.01442 0.01437 1.02477 D28 -1.11492 -0.00012 0.00000 0.01275 0.01343 -1.10149 D29 3.05071 -0.00023 0.00000 0.02490 0.02488 3.07559 D30 2.73228 -0.00050 0.00000 0.11185 0.11249 2.84477 D31 -1.52148 0.00004 0.00000 0.11633 0.11653 -1.40495 D32 0.67872 -0.00071 0.00000 0.07597 0.07571 0.75443 D33 0.73238 0.00079 0.00000 0.09080 0.09145 0.82383 D34 2.76180 0.00133 0.00000 0.09528 0.09549 2.85730 D35 -1.32118 0.00058 0.00000 0.05492 0.05468 -1.26651 D36 -1.33516 0.00036 0.00000 0.10700 0.10767 -1.22749 D37 0.69426 0.00090 0.00000 0.11148 0.11171 0.80597 D38 2.89446 0.00014 0.00000 0.07112 0.07089 2.96536 D39 1.68635 0.00188 0.00000 -0.00952 -0.01074 1.67561 D40 -2.58355 0.00045 0.00000 -0.01827 -0.01928 -2.60283 D41 -1.98697 -0.00225 0.00000 -0.01659 -0.01681 -2.00378 D42 0.10113 -0.00140 0.00000 -0.02010 -0.02074 0.08040 D43 2.15913 0.00024 0.00000 -0.02511 -0.02540 2.13373 D44 2.25474 -0.00157 0.00000 -0.00772 -0.00780 2.24693 D45 -1.94035 -0.00073 0.00000 -0.01124 -0.01173 -1.95208 D46 0.11765 0.00091 0.00000 -0.01624 -0.01640 0.10126 D47 -2.23434 0.00005 0.00000 0.03686 0.03738 -2.19696 D48 -0.14594 -0.00112 0.00000 0.02181 0.02174 -0.12420 D49 -0.18694 -0.00083 0.00000 0.02332 0.02356 -0.16338 D50 0.74468 -0.00009 0.00000 -0.04500 -0.04553 0.69915 D51 -1.34992 0.00039 0.00000 -0.04620 -0.04671 -1.39664 D52 2.91592 -0.00178 0.00000 -0.04948 -0.04973 2.86619 D53 -2.12827 0.00152 0.00000 -0.00271 -0.00291 -2.13117 D54 -0.04886 -0.00017 0.00000 0.00575 0.00599 -0.04287 D55 2.04301 0.00111 0.00000 0.00804 0.00766 2.05067 D56 -0.33661 0.00154 0.00000 0.09639 0.09560 -0.24101 D57 -0.29162 -0.00002 0.00000 -0.08242 -0.08061 -0.37223 D58 -2.39137 -0.00059 0.00000 -0.07392 -0.07220 -2.46357 D59 1.76837 -0.00079 0.00000 -0.06378 -0.06253 1.70583 D60 0.35069 -0.00071 0.00000 -0.08285 -0.08302 0.26767 D61 2.54622 -0.00098 0.00000 -0.10795 -0.10801 2.43821 D62 -1.67564 -0.00104 0.00000 -0.10486 -0.10500 -1.78065 D63 -1.67640 -0.00035 0.00000 -0.10834 -0.10763 -1.78404 D64 0.51912 -0.00062 0.00000 -0.13344 -0.13261 0.38650 D65 2.58044 -0.00068 0.00000 -0.13035 -0.12961 2.45083 D66 2.55031 -0.00104 0.00000 -0.11772 -0.11750 2.43281 D67 -1.53735 -0.00131 0.00000 -0.14282 -0.14248 -1.67983 D68 0.52397 -0.00137 0.00000 -0.13973 -0.13948 0.38450 D69 0.70420 -0.00247 0.00000 -0.03008 -0.03037 0.67383 D70 -1.43381 -0.00068 0.00000 -0.01553 -0.01543 -1.44923 D71 2.75549 -0.00109 0.00000 -0.02238 -0.02234 2.73315 D72 -1.96004 -0.00035 0.00000 -0.03476 -0.03473 -1.99477 D73 0.12103 0.00126 0.00000 -0.01861 -0.01849 0.10254 D74 2.22595 -0.00055 0.00000 -0.03395 -0.03392 2.19203 D75 2.05519 0.00046 0.00000 0.01457 0.01455 2.06973 D76 -0.03945 -0.00069 0.00000 0.00679 0.00660 -0.03285 D77 -2.13634 0.00075 0.00000 0.02314 0.02307 -2.11327 Item Value Threshold Converged? Maximum Force 0.011000 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.209043 0.001800 NO RMS Displacement 0.045155 0.001200 NO Predicted change in Energy=-2.307266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043377 -0.669099 1.521862 2 6 0 1.058350 -1.270670 0.129504 3 6 0 1.181878 1.313285 0.192435 4 6 0 1.153847 0.661642 1.551392 5 1 0 0.990589 -1.292568 2.409201 6 1 0 1.194707 1.249205 2.463403 7 6 0 -0.088560 -0.668925 -0.712073 8 1 0 0.013098 -0.984819 -1.756122 9 6 0 -0.080905 0.872347 -0.590814 10 1 0 -0.057224 1.360902 -1.574973 11 1 0 1.228005 2.404027 0.241343 12 1 0 0.982766 -2.361374 0.139856 13 6 0 2.344168 0.740158 -0.676240 14 1 0 2.129001 1.010580 -1.717526 15 1 0 3.303903 1.198500 -0.423899 16 6 0 2.397827 -0.805275 -0.514171 17 1 0 2.603887 -1.299781 -1.475984 18 1 0 3.206620 -1.087341 0.165613 19 6 0 -2.072673 0.041603 0.271503 20 1 0 -2.233754 -0.092113 1.350850 21 8 0 -1.377453 -1.073731 -0.257902 22 8 0 -1.308945 1.205781 0.048666 23 1 0 -3.044200 0.130950 -0.237493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516830 0.000000 3 C 2.390901 2.587671 0.000000 4 C 1.335645 2.400982 1.507378 0.000000 5 H 1.085758 2.280809 3.426531 2.140427 0.000000 6 H 2.142263 3.437361 2.271908 1.085664 2.550532 7 C 2.504346 1.544588 2.522162 2.904695 3.360929 8 H 3.450556 2.174822 3.231749 3.866754 4.289536 9 C 2.846659 2.531656 1.550008 2.481543 3.851629 10 H 3.862980 3.327900 2.159021 3.424882 4.900251 11 H 3.334354 3.680311 1.092812 2.181199 4.291944 12 H 2.185729 1.093369 3.680425 3.340707 2.508453 13 C 2.917142 2.519123 1.560125 2.526929 3.934984 14 H 3.807038 3.124406 2.153282 3.429067 4.861106 15 H 3.519075 3.383129 2.212698 2.968624 4.425302 16 C 2.449186 1.557276 2.542857 2.822389 3.280835 17 H 3.438028 2.228705 3.410843 3.887776 4.206834 18 H 2.587268 2.156380 3.140590 3.032029 3.160158 19 C 3.431947 3.397871 3.495072 3.526045 3.966527 20 H 3.331929 3.703867 3.870867 3.476235 3.599665 21 O 3.031783 2.474269 3.528572 3.562659 3.573367 22 O 3.349463 3.426869 2.497284 2.935919 4.135424 23 H 4.521471 4.350879 4.409363 4.594055 5.030996 6 7 8 9 10 6 H 0.000000 7 C 3.925512 0.000000 8 H 4.918481 1.095519 0.000000 9 C 3.331284 1.546053 2.194503 0.000000 10 H 4.229455 2.205850 2.353756 1.099007 0.000000 11 H 2.504450 3.476403 4.117055 2.179857 2.457423 12 H 4.298846 2.176673 2.535723 3.481698 4.228186 13 C 3.381974 2.811576 3.094443 2.430175 2.638129 14 H 4.290689 2.957913 2.908634 2.484406 2.218699 15 H 3.576002 3.883185 4.167865 3.404579 3.556476 16 C 3.812392 2.497974 2.694738 2.994061 3.441642 17 H 4.899173 2.868939 2.624855 3.565077 3.764378 18 H 3.845397 3.435638 3.728559 3.901330 4.435787 19 C 4.115641 2.325720 3.084679 2.323976 3.035137 20 H 3.845940 3.031538 3.936819 3.055324 3.925427 21 O 4.406534 1.425267 2.046021 2.362008 3.066776 22 O 3.478666 2.362750 3.131100 1.424148 2.055985 23 H 5.149143 3.098522 3.591413 3.075000 3.496236 11 12 13 14 15 11 H 0.000000 12 H 4.772786 0.000000 13 C 2.203688 3.484096 0.000000 14 H 2.567227 4.016690 1.097133 0.000000 15 H 2.491023 4.286980 1.093090 1.757606 0.000000 16 C 3.498414 2.202634 1.554833 2.194917 2.200962 17 H 4.308185 2.523084 2.206444 2.370997 2.799699 18 H 4.013763 2.563074 2.189130 3.018070 2.362637 19 C 4.059117 3.889387 4.571070 4.748601 5.543425 20 H 4.409705 4.118501 5.075346 5.446512 5.956598 21 O 4.374066 2.717880 4.161209 4.332444 5.206312 22 O 2.812300 4.240854 3.753336 3.870015 4.636997 23 H 4.862910 4.750845 5.440418 5.452179 6.439940 16 17 18 19 20 16 C 0.000000 17 H 1.100946 0.000000 18 H 1.093532 1.761607 0.000000 19 C 4.617343 5.169452 5.399690 0.000000 20 H 5.043654 5.731686 5.656230 1.099462 0.000000 21 O 3.793479 4.169639 4.603615 1.416887 2.070002 22 O 4.254561 4.890057 5.065808 1.410052 2.058029 23 H 5.528900 5.956655 6.381181 1.100420 1.797057 21 22 23 21 O 0.000000 22 O 2.301054 0.000000 23 H 2.056628 2.061130 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667921 -0.572619 1.518026 2 6 0 0.711070 -1.278936 0.176374 3 6 0 0.784083 1.304179 0.041360 4 6 0 0.752399 0.758411 1.446109 5 1 0 0.616567 -1.127025 2.450156 6 1 0 0.771066 1.414992 2.310527 7 6 0 -0.437094 -0.766792 -0.720944 8 1 0 -0.316934 -1.159837 -1.736444 9 6 0 -0.460551 0.779082 -0.718696 10 1 0 -0.434544 1.190978 -1.737264 11 1 0 0.808622 2.396162 0.006581 12 1 0 0.656373 -2.366921 0.269925 13 6 0 1.967463 0.689509 -0.768443 14 1 0 1.759562 0.874771 -1.829648 15 1 0 2.915122 1.185084 -0.542183 16 6 0 2.048921 -0.837517 -0.487262 17 1 0 2.275913 -1.400196 -1.405930 18 1 0 2.854829 -1.050217 0.220609 19 6 0 -2.446100 -0.022853 0.184276 20 1 0 -2.617436 -0.076482 1.268981 21 8 0 -1.723281 -1.161350 -0.250378 22 8 0 -1.702318 1.135890 -0.119614 23 1 0 -3.413030 0.007583 -0.340173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0507807 1.1460255 1.0457346 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.7329730114 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.35D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005133 -0.004178 0.000424 Ang= 0.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.599120003 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0092 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 -0.001167940 -0.004046646 -0.001188608 2 6 0.003126080 -0.000909694 0.002183934 3 6 -0.000925067 0.000706799 -0.001905462 4 6 -0.000568843 0.002420590 -0.000231133 5 1 -0.000105097 -0.000327487 -0.000133980 6 1 -0.000649195 -0.000066950 -0.000013270 7 6 -0.003805033 -0.000909107 0.000532425 8 1 0.000662502 -0.001402136 -0.000841764 9 6 -0.002145446 0.002643345 -0.001002669 10 1 -0.001314070 -0.000925634 -0.000455229 11 1 0.000110308 0.000136276 0.000521456 12 1 -0.000677393 0.000261576 0.000378284 13 6 0.002316747 -0.001076552 0.001015637 14 1 0.002782691 -0.000406948 -0.000655690 15 1 -0.000496287 0.000356052 0.001495987 16 6 0.001047234 0.002194675 -0.002194688 17 1 -0.003470787 0.001309629 0.002126445 18 1 0.000784830 -0.000162707 -0.001127027 19 6 0.001064636 -0.002216114 -0.000457304 20 1 0.000186329 -0.000125452 0.000496568 21 8 -0.000098727 0.001278026 0.000745574 22 8 0.003467344 0.001264180 0.000649575 23 1 -0.000124819 0.000004280 0.000060942 ------------------------------------------------------------------- Cartesian Forces: Max 0.004046646 RMS 0.001492070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003588314 RMS 0.000859972 Search for a saddle point. Step number 40 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 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00387 0.00149 0.00484 0.01213 0.01449 Eigenvalues --- 0.01554 0.02407 0.02744 0.02788 0.03109 Eigenvalues --- 0.03790 0.03986 0.04267 0.04570 0.04773 Eigenvalues --- 0.05347 0.05603 0.06506 0.06911 0.07811 Eigenvalues --- 0.07979 0.08531 0.08732 0.09387 0.09503 Eigenvalues --- 0.09998 0.10884 0.11000 0.11616 0.12308 Eigenvalues --- 0.13014 0.14407 0.14653 0.16872 0.17819 Eigenvalues --- 0.18305 0.21003 0.22291 0.22958 0.24768 Eigenvalues --- 0.25540 0.26643 0.28053 0.28256 0.30680 Eigenvalues --- 0.31598 0.32126 0.32311 0.33023 0.33746 Eigenvalues --- 0.34748 0.34948 0.35064 0.35834 0.35872 Eigenvalues --- 0.36426 0.41203 0.43846 0.45151 0.47521 Eigenvalues --- 0.53890 0.64819 1.22324 Eigenvectors required to have negative eigenvalues: D76 D73 D75 D72 D74 1 -0.36447 0.36396 -0.33650 0.33607 0.33310 D77 D54 D48 D47 D55 1 -0.32935 0.21973 -0.21853 -0.21607 0.21213 RFO step: Lambda0=7.498916559D-05 Lambda=-2.45502821D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05254641 RMS(Int)= 0.00474461 Iteration 2 RMS(Cart)= 0.00531623 RMS(Int)= 0.00083799 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00083796 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86639 -0.00196 0.00000 -0.00809 -0.00779 2.85860 R2 2.52400 0.00359 0.00000 0.01777 0.01809 2.54209 R3 2.05178 0.00008 0.00000 0.00035 0.00035 2.05214 R4 2.06617 -0.00021 0.00000 -0.00031 -0.00031 2.06586 R5 2.94283 -0.00027 0.00000 -0.01041 -0.01040 2.93242 R6 2.84853 0.00080 0.00000 -0.00239 -0.00243 2.84610 R7 2.92909 -0.00100 0.00000 0.01053 0.01051 2.93960 R8 2.06511 0.00016 0.00000 0.00107 0.00107 2.06619 R9 2.94821 0.00040 0.00000 -0.01780 -0.01850 2.92971 R10 2.05161 -0.00007 0.00000 -0.00056 -0.00056 2.05105 R11 2.07023 0.00087 0.00000 0.00637 0.00591 2.07614 R12 2.92162 0.00124 0.00000 -0.00378 -0.00508 2.91654 R13 2.69336 -0.00099 0.00000 -0.01341 -0.01337 2.68000 R14 4.96026 0.00058 0.00000 -0.24774 -0.24833 4.71193 R15 2.07682 0.00002 0.00000 -0.00321 -0.00336 2.07347 R16 2.69125 -0.00246 0.00000 -0.00402 -0.00418 2.68707 R17 4.19273 0.00225 0.00000 0.07800 0.07892 4.27166 R18 2.07328 0.00052 0.00000 0.00200 0.00214 2.07542 R19 2.06564 0.00006 0.00000 -0.00018 -0.00018 2.06546 R20 2.93821 -0.00134 0.00000 -0.00162 -0.00083 2.93738 R21 2.08049 -0.00267 0.00000 -0.01645 -0.01589 2.06460 R22 2.06648 -0.00008 0.00000 0.00026 0.00026 2.06673 R23 2.07768 0.00047 0.00000 0.00168 0.00168 2.07936 R24 2.67753 -0.00144 0.00000 -0.01200 -0.01176 2.66577 R25 2.66461 0.00127 0.00000 0.01567 0.01577 2.68038 R26 2.07949 0.00008 0.00000 -0.00132 -0.00132 2.07818 A1 1.99832 -0.00066 0.00000 0.00005 -0.00014 1.99818 A2 2.12108 -0.00003 0.00000 0.00110 0.00120 2.12228 A3 2.16285 0.00067 0.00000 -0.00086 -0.00080 2.16205 A4 1.96737 -0.00067 0.00000 -0.00230 -0.00299 1.96438 A5 1.84355 0.00140 0.00000 0.02411 0.02361 1.86716 A6 1.94067 0.00077 0.00000 0.02462 0.02487 1.96554 A7 1.89382 -0.00146 0.00000 0.00600 0.00684 1.90066 A8 1.97351 0.00041 0.00000 0.00181 0.00149 1.97501 A9 1.93587 0.00021 0.00000 -0.00954 -0.00968 1.92619 A10 1.91871 0.00004 0.00000 0.00830 0.00854 1.92725 A11 1.79372 0.00086 0.00000 0.01090 0.00945 1.80317 A12 1.93921 -0.00008 0.00000 -0.01587 -0.01541 1.92381 A13 1.99580 0.00014 0.00000 -0.00114 -0.00168 1.99412 A14 2.16627 -0.00014 0.00000 -0.00305 -0.00291 2.16336 A15 2.12078 0.00000 0.00000 0.00478 0.00492 2.12570 A16 1.94094 0.00020 0.00000 0.00458 0.00303 1.94396 A17 1.88147 0.00108 0.00000 0.01419 0.01496 1.89643 A18 1.83654 0.00006 0.00000 0.00491 0.00499 1.84153 A19 1.59528 -0.00089 0.00000 0.03373 0.03217 1.62745 A20 1.90420 0.00026 0.00000 0.01513 0.01531 1.91951 A21 1.88441 0.00042 0.00000 0.00926 0.00884 1.89325 A22 1.99216 -0.00201 0.00000 -0.00707 -0.00657 1.98559 A23 1.95308 -0.00012 0.00000 -0.01763 -0.01837 1.93471 A24 1.83833 0.00015 0.00000 0.00016 -0.00035 1.83798 A25 1.89294 0.00127 0.00000 -0.00116 -0.00021 1.89273 A26 1.57937 -0.00021 0.00000 0.02184 0.01914 1.59851 A27 1.86691 -0.00019 0.00000 0.00667 0.00504 1.87195 A28 1.95146 0.00006 0.00000 -0.01912 -0.01783 1.93363 A29 1.91008 0.00005 0.00000 0.00374 0.00196 1.91204 A30 1.86287 0.00042 0.00000 -0.00086 -0.00105 1.86182 A31 1.92910 -0.00060 0.00000 0.01055 0.01297 1.94208 A32 1.94165 0.00024 0.00000 -0.00050 -0.00082 1.94083 A33 1.74283 -0.00033 0.00000 -0.04039 -0.04282 1.70001 A34 1.88646 0.00119 0.00000 0.02016 0.01785 1.90431 A35 1.96910 -0.00161 0.00000 -0.01898 -0.01876 1.95034 A36 1.87774 0.00007 0.00000 0.00908 0.00979 1.88753 A37 1.94104 0.00045 0.00000 -0.00564 -0.00345 1.93759 A38 1.92485 -0.00060 0.00000 -0.00323 -0.00336 1.92149 A39 1.86376 0.00045 0.00000 -0.00131 -0.00213 1.86163 A40 1.42488 0.00141 0.00000 0.07563 0.07611 1.50099 A41 1.92086 -0.00034 0.00000 0.00557 0.00603 1.92688 A42 1.91230 -0.00015 0.00000 0.00373 0.00419 1.91650 A43 1.91199 0.00008 0.00000 -0.00156 -0.00159 1.91040 A44 1.90192 0.00068 0.00000 -0.00148 -0.00296 1.89896 A45 1.90105 -0.00008 0.00000 0.00228 0.00254 1.90359 A46 1.91565 -0.00019 0.00000 -0.00860 -0.00832 1.90732 A47 1.91687 -0.00041 0.00000 -0.00169 -0.00367 1.91321 A48 1.92272 -0.00053 0.00000 -0.00672 -0.00917 1.91355 D1 3.12522 0.00005 0.00000 0.04047 0.04001 -3.11795 D2 1.00277 -0.00143 0.00000 -0.00452 -0.00537 0.99741 D3 0.02816 0.00053 0.00000 0.03359 0.03340 0.06156 D4 -2.09429 -0.00095 0.00000 -0.01140 -0.01198 -2.10627 D5 0.06580 0.00026 0.00000 -0.02872 -0.02901 0.03679 D6 -3.10349 0.00050 0.00000 -0.00459 -0.00447 -3.10796 D7 -3.12154 -0.00026 0.00000 -0.02159 -0.02216 3.13949 D8 -0.00764 -0.00002 0.00000 0.00254 0.00237 -0.00527 D9 -1.13976 0.00058 0.00000 0.08084 0.08175 -1.05801 D10 2.98978 0.00023 0.00000 0.08622 0.08605 3.07583 D11 0.93868 0.00056 0.00000 0.09298 0.09329 1.03197 D12 3.00382 0.00006 0.00000 0.05397 0.05424 3.05806 D13 0.85017 -0.00029 0.00000 0.05935 0.05854 0.90871 D14 -1.20093 0.00003 0.00000 0.06611 0.06578 -1.13515 D15 0.96368 0.00112 0.00000 0.00894 0.00870 0.97237 D16 -2.15102 0.00089 0.00000 -0.01435 -0.01511 -2.16613 D17 3.09709 0.00041 0.00000 0.02501 0.02560 3.12269 D18 -0.01761 0.00017 0.00000 0.00172 0.00179 -0.01582 D19 -0.99425 0.00079 0.00000 -0.00237 -0.00124 -0.99548 D20 2.17424 0.00055 0.00000 -0.02567 -0.02504 2.14920 D21 -1.02619 0.00040 0.00000 0.02854 0.02885 -0.99734 D22 3.13073 0.00013 0.00000 0.03530 0.03655 -3.11591 D23 1.02463 -0.00049 0.00000 0.03471 0.03477 1.05941 D24 3.09056 0.00082 0.00000 0.01689 0.01668 3.10723 D25 0.96429 0.00056 0.00000 0.02365 0.02438 0.98867 D26 -1.14180 -0.00006 0.00000 0.02306 0.02260 -1.11921 D27 1.02477 0.00044 0.00000 0.02566 0.02552 1.05029 D28 -1.10149 0.00017 0.00000 0.03241 0.03322 -1.06827 D29 3.07559 -0.00045 0.00000 0.03182 0.03144 3.10704 D30 2.84477 -0.00117 0.00000 0.10080 0.10126 2.94603 D31 -1.40495 -0.00075 0.00000 0.09342 0.09340 -1.31155 D32 0.75443 -0.00037 0.00000 0.08224 0.08159 0.83603 D33 0.82383 -0.00003 0.00000 0.09221 0.09260 0.91643 D34 2.85730 0.00039 0.00000 0.08483 0.08474 2.94204 D35 -1.26651 0.00077 0.00000 0.07365 0.07293 -1.19358 D36 -1.22749 -0.00052 0.00000 0.08376 0.08457 -1.14292 D37 0.80597 -0.00010 0.00000 0.07638 0.07671 0.88269 D38 2.96536 0.00028 0.00000 0.06519 0.06490 3.03026 D39 1.67561 -0.00129 0.00000 -0.05841 -0.06053 1.61508 D40 -2.60283 -0.00048 0.00000 -0.04191 -0.04407 -2.64690 D41 -2.00378 -0.00042 0.00000 -0.00410 -0.00367 -2.00745 D42 0.08040 0.00020 0.00000 0.00637 0.00573 0.08613 D43 2.13373 0.00174 0.00000 -0.00409 -0.00411 2.12962 D44 2.24693 -0.00183 0.00000 -0.02594 -0.02586 2.22107 D45 -1.95208 -0.00121 0.00000 -0.01548 -0.01645 -1.96853 D46 0.10126 0.00033 0.00000 -0.02594 -0.02630 0.07496 D47 -2.19696 -0.00105 0.00000 -0.05463 -0.05372 -2.25068 D48 -0.12420 -0.00026 0.00000 -0.03989 -0.04009 -0.16429 D49 -0.16338 0.00038 0.00000 0.05723 0.05842 -0.10496 D50 0.69915 -0.00047 0.00000 -0.07089 -0.07092 0.62823 D51 -1.39664 -0.00099 0.00000 -0.08494 -0.08432 -1.48096 D52 2.86619 -0.00188 0.00000 -0.07448 -0.07356 2.79263 D53 -2.13117 0.00052 0.00000 0.06859 0.06835 -2.06282 D54 -0.04287 -0.00020 0.00000 0.08335 0.08327 0.04039 D55 2.05067 0.00038 0.00000 0.06221 0.06153 2.11220 D56 -0.24101 0.00047 0.00000 0.12109 0.11974 -0.12127 D57 -0.37223 0.00021 0.00000 -0.09499 -0.09317 -0.46541 D58 -2.46357 0.00002 0.00000 -0.07567 -0.07443 -2.53800 D59 1.70583 -0.00019 0.00000 -0.08062 -0.08033 1.62551 D60 0.26767 -0.00083 0.00000 -0.11021 -0.11074 0.15693 D61 2.43821 -0.00175 0.00000 -0.12388 -0.12435 2.31386 D62 -1.78065 -0.00128 0.00000 -0.13112 -0.13128 -1.91193 D63 -1.78404 -0.00027 0.00000 -0.12688 -0.12599 -1.91003 D64 0.38650 -0.00118 0.00000 -0.14055 -0.13960 0.24690 D65 2.45083 -0.00072 0.00000 -0.14780 -0.14653 2.30430 D66 2.43281 -0.00056 0.00000 -0.13229 -0.13257 2.30024 D67 -1.67983 -0.00147 0.00000 -0.14596 -0.14619 -1.82602 D68 0.38450 -0.00101 0.00000 -0.15320 -0.15312 0.23138 D69 0.67383 -0.00006 0.00000 -0.03569 -0.03635 0.63749 D70 -1.44923 -0.00078 0.00000 -0.04416 -0.04363 -1.49286 D71 2.73315 -0.00060 0.00000 -0.03615 -0.03624 2.69691 D72 -1.99477 0.00016 0.00000 0.08575 0.08602 -1.90876 D73 0.10254 0.00019 0.00000 0.09280 0.09300 0.19554 D74 2.19203 0.00032 0.00000 0.08286 0.08269 2.27471 D75 2.06973 -0.00006 0.00000 -0.10281 -0.10307 1.96666 D76 -0.03285 0.00003 0.00000 -0.11098 -0.11118 -0.14403 D77 -2.11327 -0.00017 0.00000 -0.10775 -0.10760 -2.22087 Item Value Threshold Converged? Maximum Force 0.003588 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.266776 0.001800 NO RMS Displacement 0.052687 0.001200 NO Predicted change in Energy=-1.789167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043053 -0.667936 1.527964 2 6 0 1.063680 -1.275764 0.142900 3 6 0 1.165964 1.313274 0.185516 4 6 0 1.122413 0.674775 1.548872 5 1 0 1.004607 -1.285993 2.420041 6 1 0 1.150708 1.266238 2.458484 7 6 0 -0.103235 -0.691155 -0.716617 8 1 0 0.022964 -1.035058 -1.752392 9 6 0 -0.076138 0.849427 -0.628014 10 1 0 -0.023683 1.297284 -1.628308 11 1 0 1.211371 2.405059 0.223240 12 1 0 0.973895 -2.365114 0.161735 13 6 0 2.358034 0.755232 -0.633688 14 1 0 2.227104 1.092677 -1.670592 15 1 0 3.302277 1.179340 -0.282727 16 6 0 2.370548 -0.796459 -0.542925 17 1 0 2.497584 -1.245704 -1.530692 18 1 0 3.216363 -1.130477 0.064642 19 6 0 -2.053755 0.044211 0.283073 20 1 0 -2.137158 -0.056814 1.375596 21 8 0 -1.391854 -1.074419 -0.265132 22 8 0 -1.317015 1.213330 -0.036653 23 1 0 -3.059418 0.117333 -0.155890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512707 0.000000 3 C 2.396345 2.591409 0.000000 4 C 1.345216 2.405163 1.506093 0.000000 5 H 1.085944 2.277930 3.431520 2.148819 0.000000 6 H 2.149066 3.439663 2.273506 1.085368 2.556698 7 C 2.520448 1.562762 2.538198 2.915547 3.379315 8 H 3.454865 2.175583 3.252169 3.876939 4.293692 9 C 2.864125 2.531783 1.555572 2.491156 3.875392 10 H 3.868083 3.307583 2.169210 3.434461 4.911194 11 H 3.342743 3.684661 1.093379 2.181535 4.300296 12 H 2.179857 1.093207 3.683477 3.344717 2.503076 13 C 2.902985 2.530492 1.550334 2.509343 3.914540 14 H 3.838293 3.201846 2.149376 3.429276 4.887315 15 H 3.434403 3.349628 2.191124 2.891565 4.319966 16 C 2.463198 1.551771 2.536262 2.845696 3.299183 17 H 3.435818 2.204063 3.356628 3.881114 4.223611 18 H 2.660551 2.158999 3.192282 3.137913 3.234803 19 C 3.412789 3.388272 3.462172 3.476766 3.961017 20 H 3.241979 3.640157 3.768826 3.345154 3.531634 21 O 3.051097 2.497334 3.527974 3.559751 3.605267 22 O 3.399574 3.448991 2.494901 2.958841 4.203795 23 H 4.503585 4.362331 4.404622 4.550238 5.012090 6 7 8 9 10 6 H 0.000000 7 C 3.935102 0.000000 8 H 4.929427 1.098647 0.000000 9 C 3.347439 1.543365 2.196663 0.000000 10 H 4.252297 2.188926 2.336106 1.097231 0.000000 11 H 2.509365 3.492572 4.141236 2.191416 2.486112 12 H 4.300353 2.175742 2.517380 3.472686 4.196734 13 C 3.358615 2.856004 3.147887 2.436000 2.637359 14 H 4.270600 3.085871 3.064666 2.539894 2.260463 15 H 3.485834 3.909543 4.221063 3.412002 3.589778 16 C 3.840728 2.482108 2.651583 2.949992 3.360678 17 H 4.902800 2.781097 2.493445 3.439250 3.582331 18 H 3.967576 3.438473 3.675393 3.903889 4.388393 19 C 4.061323 2.311855 3.101726 2.321513 3.056921 20 H 3.705830 2.986065 3.925225 3.013889 3.914562 21 O 4.400157 1.418193 2.053096 2.358808 3.058614 22 O 3.509724 2.358533 3.129625 1.421938 2.052589 23 H 5.087249 3.115620 3.657581 3.107865 3.574351 11 12 13 14 15 11 H 0.000000 12 H 4.776477 0.000000 13 C 2.184282 3.505011 0.000000 14 H 2.518067 4.109048 1.098263 0.000000 15 H 2.475940 4.264043 1.092994 1.757748 0.000000 16 C 3.490045 2.215370 1.554394 2.204777 2.199910 17 H 4.249551 2.537522 2.197233 2.358125 2.843551 18 H 4.067574 2.561721 2.186388 2.988660 2.337371 19 C 4.029670 3.871206 4.561786 4.820980 5.504156 20 H 4.312933 4.059601 4.990330 5.444940 5.819413 21 O 4.372878 2.728531 4.188690 4.446176 5.207169 22 O 2.807222 4.253574 3.751305 3.904496 4.625966 23 H 4.859740 4.746688 5.475764 5.585063 6.450978 16 17 18 19 20 16 C 0.000000 17 H 1.092539 0.000000 18 H 1.093667 1.753571 0.000000 19 C 4.578587 5.066390 5.403864 0.000000 20 H 4.954514 5.598285 5.615295 1.100349 0.000000 21 O 3.782870 4.093740 4.620342 1.410665 2.069537 22 O 4.230092 4.778092 5.104430 1.418398 2.068901 23 H 5.519904 5.884575 6.402428 1.099724 1.796202 21 22 23 21 O 0.000000 22 O 2.300348 0.000000 23 H 2.052554 2.061892 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679653 -0.591593 1.520901 2 6 0 0.714286 -1.288783 0.178884 3 6 0 0.781465 1.298620 0.051481 4 6 0 0.740809 0.750552 1.453724 5 1 0 0.645804 -1.150164 2.451561 6 1 0 0.757308 1.400842 2.322560 7 6 0 -0.456791 -0.777998 -0.721064 8 1 0 -0.321622 -1.187456 -1.731558 9 6 0 -0.450845 0.765302 -0.733877 10 1 0 -0.400239 1.147138 -1.761280 11 1 0 0.811985 2.391044 0.017474 12 1 0 0.639122 -2.375671 0.269022 13 6 0 1.984378 0.704376 -0.725313 14 1 0 1.853260 0.971124 -1.782590 15 1 0 2.921335 1.163556 -0.399888 16 6 0 2.017437 -0.837679 -0.532661 17 1 0 2.154662 -1.349074 -1.488321 18 1 0 2.865123 -1.119404 0.098344 19 6 0 -2.421228 -0.005386 0.221661 20 1 0 -2.507844 -0.035536 1.318181 21 8 0 -1.742007 -1.148427 -0.249606 22 8 0 -1.698986 1.150204 -0.171825 23 1 0 -3.425935 0.024915 -0.224477 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0379143 1.1483605 1.0483870 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.5517099550 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.43D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002721 -0.001057 0.002590 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.600348673 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0092 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 -0.000626722 0.006633611 -0.001106639 2 6 -0.006567028 0.001524324 -0.002106845 3 6 -0.003461552 0.000242640 -0.002624231 4 6 -0.000444159 -0.008028201 -0.000309444 5 1 -0.000509846 -0.000057500 -0.000209003 6 1 -0.000674540 0.000154953 0.000030107 7 6 0.007273585 -0.002429183 0.004153812 8 1 -0.001686574 -0.000867242 0.001026027 9 6 -0.001343171 0.004496438 -0.000010423 10 1 -0.000745627 0.001505037 -0.000428508 11 1 -0.001911687 -0.000108619 0.000652637 12 1 0.002303400 -0.000146134 -0.000097149 13 6 0.003041464 -0.000347900 -0.000627738 14 1 0.002448165 -0.001584442 -0.000033142 15 1 0.000003033 -0.000175058 0.000785380 16 6 0.004508982 0.000875985 0.002326217 17 1 -0.001777797 -0.001210087 -0.002258616 18 1 0.000507996 -0.000315510 -0.000717640 19 6 0.000117883 0.003237125 0.000996788 20 1 0.000744279 0.000059456 0.000192143 21 8 -0.000460956 -0.001129427 -0.000773812 22 8 -0.001006747 -0.002234572 0.001129054 23 1 0.000267617 -0.000095693 0.000011027 ------------------------------------------------------------------- Cartesian Forces: Max 0.008028201 RMS 0.002324077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007497722 RMS 0.001497772 Search for a saddle point. Step number 41 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 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00484 0.00177 0.00489 0.01211 0.01448 Eigenvalues --- 0.01561 0.02402 0.02755 0.02826 0.03105 Eigenvalues --- 0.03790 0.04009 0.04265 0.04557 0.04746 Eigenvalues --- 0.05363 0.05610 0.06509 0.06888 0.07819 Eigenvalues --- 0.07978 0.08581 0.08813 0.09373 0.09510 Eigenvalues --- 0.10039 0.10831 0.11017 0.11634 0.12351 Eigenvalues --- 0.13153 0.14429 0.14653 0.16902 0.17796 Eigenvalues --- 0.18321 0.20982 0.22275 0.22950 0.24829 Eigenvalues --- 0.25589 0.26661 0.28119 0.28442 0.30695 Eigenvalues --- 0.31604 0.32105 0.32312 0.33015 0.33634 Eigenvalues --- 0.34746 0.34947 0.35072 0.35841 0.35913 Eigenvalues --- 0.36676 0.41108 0.43990 0.45131 0.47528 Eigenvalues --- 0.54100 0.64855 1.23157 Eigenvectors required to have negative eigenvalues: D76 D73 D75 D72 D77 1 -0.37277 0.36474 -0.34849 0.33884 -0.33591 D74 D54 D55 D53 D48 1 0.33239 0.23189 0.22803 0.21799 -0.21180 RFO step: Lambda0=4.075346409D-04 Lambda=-1.74103396D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04615092 RMS(Int)= 0.00175287 Iteration 2 RMS(Cart)= 0.00216474 RMS(Int)= 0.00044286 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00044286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85860 0.00002 0.00000 0.00034 0.00031 2.85892 R2 2.54209 -0.00594 0.00000 -0.00838 -0.00850 2.53359 R3 2.05214 -0.00012 0.00000 -0.00039 -0.00039 2.05175 R4 2.06586 -0.00004 0.00000 0.00055 0.00055 2.06641 R5 2.93242 0.00204 0.00000 0.00910 0.00907 2.94150 R6 2.84610 -0.00040 0.00000 0.00178 0.00170 2.84781 R7 2.93960 -0.00750 0.00000 -0.01756 -0.01764 2.92197 R8 2.06619 -0.00017 0.00000 0.00000 0.00000 2.06619 R9 2.92971 0.00238 0.00000 0.00881 0.00889 2.93860 R10 2.05105 0.00009 0.00000 0.00038 0.00038 2.05143 R11 2.07614 0.00017 0.00000 -0.00165 -0.00177 2.07437 R12 2.91654 0.00155 0.00000 0.00814 0.00770 2.92424 R13 2.68000 0.00089 0.00000 0.00814 0.00800 2.68800 R14 4.71193 -0.00150 0.00000 -0.11567 -0.11565 4.59628 R15 2.07347 0.00121 0.00000 0.00176 0.00160 2.07507 R16 2.68707 -0.00014 0.00000 0.00195 0.00208 2.68915 R17 4.27166 0.00372 0.00000 0.08290 0.08293 4.35458 R18 2.07542 -0.00047 0.00000 -0.00527 -0.00513 2.07028 R19 2.06546 0.00019 0.00000 0.00021 0.00021 2.06567 R20 2.93738 -0.00025 0.00000 0.00959 0.01012 2.94750 R21 2.06460 0.00145 0.00000 0.01458 0.01472 2.07932 R22 2.06673 0.00009 0.00000 -0.00128 -0.00128 2.06545 R23 2.07936 0.00013 0.00000 -0.00188 -0.00188 2.07748 R24 2.66577 0.00176 0.00000 0.00619 0.00613 2.67190 R25 2.68038 -0.00221 0.00000 -0.01352 -0.01342 2.66696 R26 2.07818 -0.00025 0.00000 0.00152 0.00152 2.07969 A1 1.99818 0.00155 0.00000 0.00469 0.00460 2.00278 A2 2.12228 -0.00096 0.00000 -0.00143 -0.00150 2.12078 A3 2.16205 -0.00060 0.00000 -0.00247 -0.00254 2.15951 A4 1.96438 0.00021 0.00000 -0.00141 -0.00155 1.96283 A5 1.86716 0.00060 0.00000 0.00778 0.00777 1.87493 A6 1.96554 -0.00175 0.00000 -0.02506 -0.02499 1.94055 A7 1.90066 -0.00412 0.00000 0.00360 0.00369 1.90434 A8 1.97501 0.00115 0.00000 0.00202 0.00191 1.97692 A9 1.92619 0.00073 0.00000 -0.01023 -0.01030 1.91589 A10 1.92725 0.00035 0.00000 -0.01896 -0.01889 1.90837 A11 1.80317 0.00198 0.00000 0.01185 0.01161 1.81478 A12 1.92381 -0.00008 0.00000 0.01223 0.01251 1.93631 A13 1.99412 -0.00046 0.00000 0.00002 -0.00003 1.99409 A14 2.16336 0.00031 0.00000 0.00164 0.00167 2.16503 A15 2.12570 0.00015 0.00000 -0.00166 -0.00164 2.12406 A16 1.94396 -0.00048 0.00000 -0.00764 -0.00808 1.93588 A17 1.89643 -0.00039 0.00000 -0.00529 -0.00468 1.89176 A18 1.84153 -0.00126 0.00000 -0.00312 -0.00395 1.83758 A19 1.62745 0.00101 0.00000 -0.00029 -0.00084 1.62661 A20 1.91951 -0.00280 0.00000 -0.00778 -0.00798 1.91154 A21 1.89325 0.00063 0.00000 -0.00432 -0.00425 1.88899 A22 1.98559 -0.00116 0.00000 -0.00324 -0.00295 1.98264 A23 1.93471 0.00176 0.00000 0.01390 0.01373 1.94844 A24 1.83798 0.00066 0.00000 0.00199 0.00171 1.83969 A25 1.89273 0.00103 0.00000 0.00042 0.00062 1.89335 A26 1.59851 -0.00058 0.00000 0.01188 0.01127 1.60978 A27 1.87195 -0.00034 0.00000 0.02088 0.02092 1.89287 A28 1.93363 -0.00006 0.00000 -0.01333 -0.01318 1.92045 A29 1.91204 0.00022 0.00000 -0.00005 -0.00069 1.91135 A30 1.86182 0.00086 0.00000 0.00609 0.00595 1.86777 A31 1.94208 -0.00064 0.00000 -0.00677 -0.00636 1.93572 A32 1.94083 -0.00004 0.00000 -0.00598 -0.00593 1.93490 A33 1.70001 -0.00135 0.00000 -0.04291 -0.04285 1.65716 A34 1.90431 -0.00196 0.00000 0.00080 0.00024 1.90455 A35 1.95034 -0.00229 0.00000 -0.03328 -0.03355 1.91679 A36 1.88753 0.00270 0.00000 0.01345 0.01349 1.90101 A37 1.93759 0.00257 0.00000 0.00075 0.00112 1.93871 A38 1.92149 -0.00055 0.00000 0.01260 0.01256 1.93405 A39 1.86163 -0.00041 0.00000 0.00670 0.00658 1.86821 A40 1.50099 -0.00350 0.00000 0.04776 0.04768 1.54867 A41 1.92688 -0.00051 0.00000 -0.01134 -0.01083 1.91605 A42 1.91650 -0.00027 0.00000 -0.00541 -0.00498 1.91152 A43 1.91040 0.00042 0.00000 0.00307 0.00305 1.91344 A44 1.89896 0.00046 0.00000 0.00718 0.00529 1.90425 A45 1.90359 0.00009 0.00000 0.00203 0.00244 1.90603 A46 1.90732 -0.00019 0.00000 0.00467 0.00516 1.91248 A47 1.91321 -0.00013 0.00000 0.00949 0.00665 1.91985 A48 1.91355 0.00017 0.00000 0.00902 0.00676 1.92031 D1 -3.11795 -0.00151 0.00000 -0.02158 -0.02167 -3.13962 D2 0.99741 0.00014 0.00000 0.00548 0.00536 1.00277 D3 0.06156 -0.00112 0.00000 -0.04387 -0.04394 0.01762 D4 -2.10627 0.00053 0.00000 -0.01681 -0.01691 -2.12318 D5 0.03679 0.00094 0.00000 -0.01535 -0.01541 0.02138 D6 -3.10796 0.00021 0.00000 -0.01619 -0.01621 -3.12417 D7 3.13949 0.00053 0.00000 0.00755 0.00745 -3.13625 D8 -0.00527 -0.00020 0.00000 0.00671 0.00665 0.00138 D9 -1.05801 -0.00002 0.00000 0.03991 0.04003 -1.01798 D10 3.07583 -0.00037 0.00000 0.06084 0.06039 3.13622 D11 1.03197 -0.00023 0.00000 0.06343 0.06349 1.09545 D12 3.05806 0.00043 0.00000 0.05249 0.05264 3.11070 D13 0.90871 0.00008 0.00000 0.07342 0.07300 0.98171 D14 -1.13515 0.00022 0.00000 0.07602 0.07610 -1.05905 D15 0.97237 0.00044 0.00000 0.00722 0.00710 0.97947 D16 -2.16613 0.00116 0.00000 0.00803 0.00787 -2.15826 D17 3.12269 -0.00135 0.00000 -0.01314 -0.01317 3.10952 D18 -0.01582 -0.00063 0.00000 -0.01233 -0.01240 -0.02822 D19 -0.99548 -0.00005 0.00000 -0.00344 -0.00326 -0.99874 D20 2.14920 0.00067 0.00000 -0.00263 -0.00249 2.14671 D21 -0.99734 0.00080 0.00000 0.02642 0.02633 -0.97101 D22 -3.11591 -0.00004 0.00000 0.01685 0.01704 -3.09887 D23 1.05941 -0.00104 0.00000 0.02150 0.02116 1.08056 D24 3.10723 0.00196 0.00000 0.03420 0.03404 3.14128 D25 0.98867 0.00112 0.00000 0.02462 0.02475 1.01342 D26 -1.11921 0.00012 0.00000 0.02927 0.02888 -1.09033 D27 1.05029 0.00081 0.00000 0.02230 0.02209 1.07239 D28 -1.06827 -0.00003 0.00000 0.01273 0.01280 -1.05547 D29 3.10704 -0.00103 0.00000 0.01738 0.01693 3.12396 D30 2.94603 -0.00233 0.00000 0.04643 0.04661 2.99264 D31 -1.31155 -0.00153 0.00000 0.05862 0.05859 -1.25295 D32 0.83603 -0.00147 0.00000 0.04210 0.04202 0.87804 D33 0.91643 0.00106 0.00000 0.04056 0.04087 0.95729 D34 2.94204 0.00186 0.00000 0.05274 0.05285 2.99489 D35 -1.19358 0.00191 0.00000 0.03622 0.03627 -1.15730 D36 -1.14292 -0.00038 0.00000 0.05049 0.05061 -1.09231 D37 0.88269 0.00042 0.00000 0.06267 0.06260 0.94528 D38 3.03026 0.00047 0.00000 0.04615 0.04602 3.07628 D39 1.61508 0.00181 0.00000 -0.01314 -0.01412 1.60096 D40 -2.64690 -0.00023 0.00000 -0.02441 -0.02613 -2.67303 D41 -2.00745 -0.00272 0.00000 -0.04275 -0.04260 -2.05004 D42 0.08613 -0.00263 0.00000 -0.04430 -0.04437 0.04176 D43 2.12962 -0.00015 0.00000 -0.03570 -0.03564 2.09398 D44 2.22107 -0.00127 0.00000 -0.03064 -0.03063 2.19044 D45 -1.96853 -0.00117 0.00000 -0.03219 -0.03241 -2.00094 D46 0.07496 0.00130 0.00000 -0.02358 -0.02368 0.05128 D47 -2.25068 0.00055 0.00000 0.10337 0.10375 -2.14693 D48 -0.16429 -0.00090 0.00000 0.09002 0.08984 -0.07445 D49 -0.10496 0.00046 0.00000 0.03426 0.03489 -0.07007 D50 0.62823 -0.00031 0.00000 -0.02167 -0.02154 0.60670 D51 -1.48096 0.00166 0.00000 -0.01786 -0.01737 -1.49833 D52 2.79263 -0.00069 0.00000 -0.02810 -0.02741 2.76521 D53 -2.06282 0.00260 0.00000 -0.04038 -0.04015 -2.10296 D54 0.04039 -0.00108 0.00000 -0.05052 -0.05053 -0.01014 D55 2.11220 0.00182 0.00000 -0.03307 -0.03328 2.07892 D56 -0.12127 0.00134 0.00000 0.03468 0.03437 -0.08690 D57 -0.46541 0.00076 0.00000 -0.02385 -0.02360 -0.48900 D58 -2.53800 0.00056 0.00000 -0.02216 -0.02222 -2.56021 D59 1.62551 0.00044 0.00000 -0.01475 -0.01501 1.61050 D60 0.15693 0.00140 0.00000 -0.05605 -0.05602 0.10091 D61 2.31386 -0.00112 0.00000 -0.09706 -0.09725 2.21661 D62 -1.91193 -0.00038 0.00000 -0.08040 -0.08034 -1.99226 D63 -1.91003 0.00208 0.00000 -0.07769 -0.07754 -1.98757 D64 0.24690 -0.00044 0.00000 -0.11870 -0.11877 0.12813 D65 2.30430 0.00030 0.00000 -0.10204 -0.10186 2.20244 D66 2.30024 0.00144 0.00000 -0.07698 -0.07701 2.22323 D67 -1.82602 -0.00107 0.00000 -0.11799 -0.11824 -1.94425 D68 0.23138 -0.00034 0.00000 -0.10133 -0.10132 0.13006 D69 0.63749 -0.00423 0.00000 -0.03670 -0.03632 0.60116 D70 -1.49286 -0.00193 0.00000 -0.01486 -0.01448 -1.50734 D71 2.69691 -0.00247 0.00000 -0.03468 -0.03454 2.66237 D72 -1.90876 0.00080 0.00000 -0.11509 -0.11488 -2.02364 D73 0.19554 0.00045 0.00000 -0.12419 -0.12432 0.07123 D74 2.27471 0.00054 0.00000 -0.11316 -0.11349 2.16122 D75 1.96666 -0.00001 0.00000 0.09551 0.09517 2.06184 D76 -0.14403 0.00049 0.00000 0.10826 0.10820 -0.03582 D77 -2.22087 0.00023 0.00000 0.09885 0.09904 -2.12183 Item Value Threshold Converged? Maximum Force 0.007498 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.225164 0.001800 NO RMS Displacement 0.045827 0.001200 NO Predicted change in Energy=-8.187147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077487 -0.668890 1.532096 2 6 0 1.081377 -1.281729 0.148912 3 6 0 1.159077 1.310112 0.188477 4 6 0 1.132834 0.670528 1.552763 5 1 0 1.047325 -1.284916 2.425645 6 1 0 1.153913 1.264008 2.461497 7 6 0 -0.096663 -0.708036 -0.668749 8 1 0 -0.008538 -1.065954 -1.702721 9 6 0 -0.074503 0.838335 -0.615612 10 1 0 -0.017902 1.277234 -1.620571 11 1 0 1.171993 2.402843 0.223879 12 1 0 1.033328 -2.373840 0.175686 13 6 0 2.367913 0.766006 -0.624429 14 1 0 2.281038 1.123590 -1.656324 15 1 0 3.301121 1.169968 -0.223412 16 6 0 2.370392 -0.792922 -0.573879 17 1 0 2.415924 -1.221640 -1.586227 18 1 0 3.243463 -1.162457 -0.029986 19 6 0 -2.080178 0.064552 0.262331 20 1 0 -2.256310 0.004826 1.345841 21 8 0 -1.375953 -1.082025 -0.171914 22 8 0 -1.315044 1.214242 -0.028426 23 1 0 -3.043786 0.119449 -0.266446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512873 0.000000 3 C 2.393412 2.593308 0.000000 4 C 1.340720 2.405152 1.506995 0.000000 5 H 1.085738 2.276990 3.428058 2.143128 0.000000 6 H 2.146095 3.440071 2.273494 1.085569 2.551404 7 C 2.494770 1.544497 2.526785 2.889155 3.349145 8 H 3.435280 2.159402 3.253558 3.862159 4.266871 9 C 2.865564 2.532830 1.546238 2.487503 3.875040 10 H 3.863494 3.299663 2.158475 3.429626 4.906239 11 H 3.340046 3.686449 1.093381 2.183663 4.296846 12 H 2.179140 1.093495 3.686120 3.342816 2.499653 13 C 2.893912 2.538987 1.555041 2.504936 3.905533 14 H 3.850655 3.237843 2.167228 3.438296 4.897491 15 H 3.377537 3.328169 2.185783 2.847053 4.257177 16 C 2.474291 1.556573 2.543860 2.862838 3.315073 17 H 3.438151 2.189826 3.337516 3.883283 4.239362 18 H 2.715725 2.172752 3.241295 3.212427 3.296687 19 C 3.481536 3.438134 3.471260 3.515092 4.035129 20 H 3.406286 3.772004 3.835118 3.460097 3.707211 21 O 3.015577 2.486219 3.504080 3.512829 3.558196 22 O 3.421347 3.464701 2.485460 2.964437 4.224812 23 H 4.565208 4.376390 4.391889 4.588831 5.094780 6 7 8 9 10 6 H 0.000000 7 C 3.905296 0.000000 8 H 4.911285 1.097711 0.000000 9 C 3.340480 1.547442 2.193735 0.000000 10 H 4.246953 2.203058 2.344646 1.098079 0.000000 11 H 2.510819 3.476182 4.139806 2.169374 2.466747 12 H 4.298071 2.182855 2.514849 3.488769 4.202614 13 C 3.353318 2.872090 3.188465 2.443503 2.635482 14 H 4.271601 3.159687 3.168346 2.590950 2.304346 15 H 3.439198 3.907705 4.259289 3.414475 3.602704 16 C 3.863196 2.470337 2.647288 2.939430 3.329423 17 H 4.914793 2.723720 2.432247 3.374584 3.488418 18 H 4.057270 3.430883 3.658260 3.918548 4.372477 19 C 4.090767 2.323389 3.071021 2.322124 3.044487 20 H 3.802611 3.038226 3.936087 3.049971 3.927989 21 O 4.340386 1.422426 2.052669 2.361868 3.083668 22 O 3.506842 2.364238 3.116010 1.423038 2.054622 23 H 5.135404 3.087412 3.561011 3.074957 3.511424 11 12 13 14 15 11 H 0.000000 12 H 4.778939 0.000000 13 C 2.197518 3.504274 0.000000 14 H 2.530145 4.140659 1.095546 0.000000 15 H 2.500648 4.226197 1.093104 1.759533 0.000000 16 C 3.505066 2.202020 1.559749 2.202882 2.200459 17 H 4.238010 2.518626 2.208642 2.350151 2.891475 18 H 4.131198 2.528725 2.199754 2.966015 2.341141 19 C 4.005709 3.955653 4.589543 4.880882 5.515095 20 H 4.331576 4.224812 5.083778 5.554472 5.891108 21 O 4.335088 2.755767 4.199586 4.521260 5.191257 22 O 2.767992 4.293117 3.757700 3.948427 4.620494 23 H 4.819450 4.799462 5.461930 5.594088 6.431430 16 17 18 19 20 16 C 0.000000 17 H 1.100328 0.000000 18 H 1.092991 1.763578 0.000000 19 C 4.608913 5.028558 5.471029 0.000000 20 H 5.072287 5.650754 5.788174 1.099356 0.000000 21 O 3.778923 4.049458 4.622297 1.413909 2.063941 22 O 4.231863 4.720211 5.140884 1.411297 2.058465 23 H 5.499114 5.774840 6.420958 1.100527 1.797979 21 22 23 21 O 0.000000 22 O 2.301552 0.000000 23 H 2.057703 2.060043 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703689 -0.624289 1.503983 2 6 0 0.735189 -1.292962 0.147270 3 6 0 0.761198 1.299371 0.081083 4 6 0 0.732316 0.715699 1.470157 5 1 0 0.675697 -1.203752 2.421734 6 1 0 0.731477 1.346140 2.353901 7 6 0 -0.444723 -0.777100 -0.705468 8 1 0 -0.337961 -1.175137 -1.722885 9 6 0 -0.453728 0.770282 -0.715705 10 1 0 -0.394555 1.168782 -1.737211 11 1 0 0.752117 2.392673 0.071676 12 1 0 0.708438 -2.383813 0.218407 13 6 0 1.989586 0.747024 -0.696175 14 1 0 1.907229 1.060292 -1.742741 15 1 0 2.910075 1.185818 -0.302429 16 6 0 2.022309 -0.808165 -0.581573 17 1 0 2.087648 -1.276906 -1.574918 18 1 0 2.896365 -1.137436 -0.013915 19 6 0 -2.453430 -0.007331 0.172421 20 1 0 -2.640477 -0.026256 1.255582 21 8 0 -1.721859 -1.156238 -0.206996 22 8 0 -1.707958 1.144737 -0.157380 23 1 0 -3.411949 0.006418 -0.368145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0448570 1.1452489 1.0419759 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.2941747005 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.39D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.009981 0.000398 -0.003761 Ang= -1.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.600990302 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0092 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 -0.000766544 0.001739249 0.000418775 2 6 0.001613740 0.002099034 0.003481210 3 6 -0.001398661 0.001485935 -0.002112476 4 6 -0.000194575 -0.003295694 -0.000648599 5 1 -0.000128418 -0.000238585 -0.000056924 6 1 -0.000497951 -0.000033804 -0.000044660 7 6 -0.002075522 -0.000695150 -0.003292165 8 1 -0.001116408 -0.000865212 -0.000468357 9 6 -0.001863955 0.001071423 -0.000543425 10 1 -0.001078164 -0.000331185 -0.000701918 11 1 0.000579251 -0.000032088 0.001121912 12 1 -0.000598012 0.000331062 -0.000579607 13 6 0.002834549 -0.002326365 0.002183420 14 1 0.001276819 -0.000157867 -0.000751811 15 1 0.000001409 0.000062441 0.000076785 16 6 0.000007388 0.000674375 -0.002576352 17 1 0.000068496 0.001437818 0.002021801 18 1 0.000146862 -0.000051638 -0.000301461 19 6 0.000378962 -0.000709144 0.000712660 20 1 -0.000231473 -0.000055953 0.000475906 21 8 0.001086032 -0.000364608 0.000932601 22 8 0.002118452 0.000353962 0.000582702 23 1 -0.000162275 -0.000098004 0.000069983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003481210 RMS 0.001277116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003156938 RMS 0.000778599 Search for a saddle point. Step number 42 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 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00548 0.00144 0.00491 0.01229 0.01451 Eigenvalues --- 0.01570 0.02401 0.02742 0.02850 0.03111 Eigenvalues --- 0.03789 0.04035 0.04268 0.04546 0.04727 Eigenvalues --- 0.05364 0.05618 0.06511 0.06875 0.07829 Eigenvalues --- 0.07976 0.08584 0.08822 0.09346 0.09504 Eigenvalues --- 0.10030 0.10838 0.11039 0.11674 0.12364 Eigenvalues --- 0.13157 0.14445 0.14640 0.16919 0.17810 Eigenvalues --- 0.18315 0.20978 0.22335 0.22937 0.24923 Eigenvalues --- 0.25591 0.26646 0.28162 0.28625 0.30681 Eigenvalues --- 0.31606 0.32084 0.32291 0.33005 0.33569 Eigenvalues --- 0.34749 0.34947 0.35074 0.35842 0.35925 Eigenvalues --- 0.36801 0.41068 0.44055 0.45129 0.47556 Eigenvalues --- 0.54300 0.64906 1.23575 Eigenvectors required to have negative eigenvalues: D73 D76 D72 D75 D74 1 0.36882 -0.36562 0.34377 -0.34216 0.33942 D77 D48 D55 D54 D47 1 -0.33107 -0.22389 0.21900 0.21751 -0.20976 RFO step: Lambda0=1.655879982D-05 Lambda=-8.48345800D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03640001 RMS(Int)= 0.00111359 Iteration 2 RMS(Cart)= 0.00130259 RMS(Int)= 0.00030215 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00030215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85892 -0.00168 0.00000 -0.00664 -0.00660 2.85231 R2 2.53359 -0.00316 0.00000 -0.01267 -0.01250 2.52109 R3 2.05175 0.00009 0.00000 0.00012 0.00012 2.05187 R4 2.06641 -0.00032 0.00000 -0.00095 -0.00095 2.06546 R5 2.94150 0.00039 0.00000 -0.00196 -0.00196 2.93953 R6 2.84781 0.00080 0.00000 0.00275 0.00286 2.85067 R7 2.92197 0.00060 0.00000 0.00165 0.00163 2.92360 R8 2.06619 0.00001 0.00000 0.00016 0.00016 2.06635 R9 2.93860 0.00059 0.00000 -0.00358 -0.00391 2.93469 R10 2.05143 -0.00007 0.00000 0.00038 0.00038 2.05180 R11 2.07437 -0.00019 0.00000 0.00318 0.00305 2.07742 R12 2.92424 0.00111 0.00000 0.00215 0.00159 2.92583 R13 2.68800 -0.00069 0.00000 0.00313 0.00317 2.69117 R14 4.59628 0.00122 0.00000 -0.04173 -0.04170 4.55458 R15 2.07507 0.00041 0.00000 0.00052 0.00046 2.07553 R16 2.68915 -0.00125 0.00000 -0.00072 -0.00090 2.68825 R17 4.35458 0.00191 0.00000 0.06134 0.06147 4.41605 R18 2.07028 0.00089 0.00000 0.00202 0.00209 2.07237 R19 2.06567 0.00005 0.00000 -0.00019 -0.00019 2.06548 R20 2.94750 -0.00220 0.00000 -0.00638 -0.00625 2.94125 R21 2.07932 -0.00153 0.00000 -0.00991 -0.00977 2.06955 R22 2.06545 -0.00001 0.00000 0.00093 0.00093 2.06639 R23 2.07748 0.00051 0.00000 0.00117 0.00117 2.07865 R24 2.67190 0.00022 0.00000 0.00274 0.00302 2.67492 R25 2.66696 0.00121 0.00000 0.00645 0.00660 2.67356 R26 2.07969 0.00010 0.00000 -0.00022 -0.00022 2.07948 A1 2.00278 -0.00137 0.00000 -0.00628 -0.00645 1.99634 A2 2.12078 0.00045 0.00000 -0.00053 -0.00045 2.12033 A3 2.15951 0.00093 0.00000 0.00688 0.00696 2.16646 A4 1.96283 -0.00043 0.00000 0.00515 0.00502 1.96785 A5 1.87493 0.00199 0.00000 0.02047 0.02036 1.89529 A6 1.94055 -0.00042 0.00000 0.00385 0.00378 1.94434 A7 1.90434 -0.00074 0.00000 0.00798 0.00841 1.91276 A8 1.97692 -0.00052 0.00000 -0.01205 -0.01226 1.96466 A9 1.91589 0.00033 0.00000 -0.01300 -0.01308 1.90281 A10 1.90837 0.00047 0.00000 0.01004 0.01021 1.91858 A11 1.81478 0.00022 0.00000 0.01108 0.01040 1.82519 A12 1.93631 0.00027 0.00000 -0.00167 -0.00168 1.93463 A13 1.99409 0.00086 0.00000 0.00402 0.00391 1.99799 A14 2.16503 -0.00045 0.00000 -0.00035 -0.00031 2.16472 A15 2.12406 -0.00041 0.00000 -0.00364 -0.00360 2.12046 A16 1.93588 0.00044 0.00000 0.00387 0.00370 1.93958 A17 1.89176 0.00109 0.00000 0.00224 0.00261 1.89437 A18 1.83758 0.00016 0.00000 0.00062 0.00030 1.83788 A19 1.62661 -0.00225 0.00000 -0.02241 -0.02323 1.60337 A20 1.91154 0.00099 0.00000 0.00249 0.00247 1.91401 A21 1.88899 0.00030 0.00000 0.00262 0.00241 1.89140 A22 1.98264 -0.00199 0.00000 -0.00385 -0.00354 1.97910 A23 1.94844 -0.00092 0.00000 -0.00947 -0.00958 1.93886 A24 1.83969 0.00017 0.00000 0.00251 0.00221 1.84190 A25 1.89335 0.00139 0.00000 0.00524 0.00559 1.89894 A26 1.60978 -0.00047 0.00000 0.01481 0.01368 1.62346 A27 1.89287 -0.00026 0.00000 0.00519 0.00490 1.89777 A28 1.92045 0.00066 0.00000 -0.00752 -0.00706 1.91339 A29 1.91135 -0.00067 0.00000 -0.00111 -0.00204 1.90930 A30 1.86777 0.00011 0.00000 -0.00291 -0.00306 1.86471 A31 1.93572 0.00001 0.00000 0.00653 0.00731 1.94303 A32 1.93490 0.00018 0.00000 -0.00017 -0.00008 1.93482 A33 1.65716 0.00014 0.00000 -0.03287 -0.03372 1.62345 A34 1.90455 -0.00034 0.00000 0.00098 0.00015 1.90470 A35 1.91679 0.00072 0.00000 -0.00365 -0.00367 1.91312 A36 1.90101 -0.00012 0.00000 0.00649 0.00685 1.90786 A37 1.93871 -0.00038 0.00000 -0.00104 -0.00041 1.93830 A38 1.93405 0.00016 0.00000 0.00271 0.00274 1.93678 A39 1.86821 -0.00002 0.00000 -0.00547 -0.00564 1.86257 A40 1.54867 0.00199 0.00000 0.04259 0.04239 1.59106 A41 1.91605 0.00013 0.00000 0.00178 0.00182 1.91787 A42 1.91152 0.00008 0.00000 0.00522 0.00528 1.91680 A43 1.91344 -0.00014 0.00000 -0.00229 -0.00229 1.91115 A44 1.90425 0.00017 0.00000 -0.00055 -0.00074 1.90350 A45 1.90603 -0.00025 0.00000 -0.00040 -0.00035 1.90568 A46 1.91248 0.00002 0.00000 -0.00378 -0.00374 1.90874 A47 1.91985 -0.00023 0.00000 -0.00005 -0.00046 1.91939 A48 1.92031 -0.00026 0.00000 -0.00115 -0.00205 1.91826 D1 -3.13962 0.00045 0.00000 0.02138 0.02134 -3.11828 D2 1.00277 -0.00013 0.00000 -0.00091 -0.00128 1.00149 D3 0.01762 0.00033 0.00000 0.01688 0.01691 0.03452 D4 -2.12318 -0.00025 0.00000 -0.00541 -0.00572 -2.12889 D5 0.02138 0.00024 0.00000 -0.01236 -0.01255 0.00883 D6 -3.12417 -0.00018 0.00000 -0.00418 -0.00416 -3.12833 D7 -3.13625 0.00035 0.00000 -0.00782 -0.00806 3.13887 D8 0.00138 -0.00007 0.00000 0.00036 0.00033 0.00171 D9 -1.01798 0.00000 0.00000 0.04975 0.05013 -0.96784 D10 3.13622 0.00023 0.00000 0.05272 0.05286 -3.09410 D11 1.09545 -0.00009 0.00000 0.05763 0.05780 1.15325 D12 3.11070 -0.00054 0.00000 0.02716 0.02727 3.13797 D13 0.98171 -0.00031 0.00000 0.03012 0.03000 1.01172 D14 -1.05905 -0.00063 0.00000 0.03504 0.03494 -1.02411 D15 0.97947 -0.00009 0.00000 0.00398 0.00382 0.98329 D16 -2.15826 0.00031 0.00000 -0.00399 -0.00434 -2.16260 D17 3.10952 -0.00037 0.00000 0.01447 0.01463 3.12415 D18 -0.02822 0.00003 0.00000 0.00649 0.00647 -0.02175 D19 -0.99874 -0.00013 0.00000 -0.00658 -0.00604 -1.00478 D20 2.14671 0.00027 0.00000 -0.01456 -0.01420 2.13251 D21 -0.97101 -0.00095 0.00000 0.02823 0.02846 -0.94255 D22 -3.09887 -0.00062 0.00000 0.03666 0.03719 -3.06168 D23 1.08056 -0.00131 0.00000 0.03066 0.03070 1.11126 D24 3.14128 -0.00013 0.00000 0.03136 0.03137 -3.11054 D25 1.01342 0.00020 0.00000 0.03979 0.04009 1.05351 D26 -1.09033 -0.00049 0.00000 0.03379 0.03360 -1.05673 D27 1.07239 -0.00079 0.00000 0.02261 0.02267 1.09506 D28 -1.05547 -0.00046 0.00000 0.03104 0.03139 -1.02408 D29 3.12396 -0.00115 0.00000 0.02504 0.02490 -3.13432 D30 2.99264 -0.00074 0.00000 0.06401 0.06419 3.05683 D31 -1.25295 -0.00039 0.00000 0.05932 0.05939 -1.19356 D32 0.87804 -0.00018 0.00000 0.05351 0.05344 0.93149 D33 0.95729 -0.00015 0.00000 0.05490 0.05507 1.01237 D34 2.99489 0.00019 0.00000 0.05021 0.05027 3.04516 D35 -1.15730 0.00040 0.00000 0.04440 0.04433 -1.11297 D36 -1.09231 -0.00096 0.00000 0.03771 0.03797 -1.05434 D37 0.94528 -0.00062 0.00000 0.03302 0.03318 0.97846 D38 3.07628 -0.00040 0.00000 0.02721 0.02723 3.10351 D39 1.60096 -0.00048 0.00000 -0.03414 -0.03461 1.56635 D40 -2.67303 0.00058 0.00000 -0.02999 -0.03069 -2.70373 D41 -2.05004 -0.00047 0.00000 -0.05068 -0.05034 -2.10038 D42 0.04176 -0.00002 0.00000 -0.05178 -0.05180 -0.01004 D43 2.09398 0.00126 0.00000 -0.04894 -0.04879 2.04518 D44 2.19044 -0.00207 0.00000 -0.05562 -0.05547 2.13497 D45 -2.00094 -0.00162 0.00000 -0.05671 -0.05693 -2.05787 D46 0.05128 -0.00034 0.00000 -0.05388 -0.05393 -0.00265 D47 -2.14693 -0.00099 0.00000 0.02116 0.02126 -2.12567 D48 -0.07445 0.00015 0.00000 0.02709 0.02703 -0.04743 D49 -0.07007 -0.00040 0.00000 0.05415 0.05419 -0.01588 D50 0.60670 0.00015 0.00000 -0.04889 -0.04877 0.55793 D51 -1.49833 -0.00071 0.00000 -0.04786 -0.04749 -1.54583 D52 2.76521 -0.00124 0.00000 -0.04873 -0.04812 2.71709 D53 -2.10296 0.00024 0.00000 0.05940 0.05944 -2.04352 D54 -0.01014 0.00044 0.00000 0.06193 0.06193 0.05180 D55 2.07892 0.00017 0.00000 0.05487 0.05475 2.13368 D56 -0.08690 -0.00020 0.00000 0.07375 0.07332 -0.01358 D57 -0.48900 0.00022 0.00000 -0.05067 -0.05000 -0.53900 D58 -2.56021 -0.00048 0.00000 -0.04296 -0.04259 -2.60280 D59 1.61050 -0.00077 0.00000 -0.04475 -0.04485 1.56565 D60 0.10091 -0.00114 0.00000 -0.07562 -0.07567 0.02524 D61 2.21661 -0.00071 0.00000 -0.08019 -0.08041 2.13620 D62 -1.99226 -0.00088 0.00000 -0.08595 -0.08596 -2.07822 D63 -1.98757 -0.00039 0.00000 -0.08543 -0.08505 -2.07262 D64 0.12813 0.00004 0.00000 -0.09000 -0.08979 0.03835 D65 2.20244 -0.00012 0.00000 -0.09576 -0.09533 2.10711 D66 2.22323 -0.00064 0.00000 -0.08589 -0.08590 2.13734 D67 -1.94425 -0.00021 0.00000 -0.09046 -0.09063 -2.03489 D68 0.13006 -0.00038 0.00000 -0.09622 -0.09618 0.03388 D69 0.60116 -0.00084 0.00000 -0.03862 -0.03897 0.56219 D70 -1.50734 -0.00064 0.00000 -0.03676 -0.03647 -1.54381 D71 2.66237 -0.00060 0.00000 -0.03599 -0.03600 2.62637 D72 -2.02364 -0.00014 0.00000 0.00321 0.00325 -2.02039 D73 0.07123 0.00013 0.00000 0.01035 0.01037 0.08160 D74 2.16122 0.00011 0.00000 0.00519 0.00517 2.16640 D75 2.06184 -0.00007 0.00000 -0.04254 -0.04255 2.01929 D76 -0.03582 -0.00037 0.00000 -0.04755 -0.04753 -0.08336 D77 -2.12183 -0.00018 0.00000 -0.04446 -0.04443 -2.16625 Item Value Threshold Converged? Maximum Force 0.003157 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.168732 0.001800 NO RMS Displacement 0.036357 0.001200 NO Predicted change in Energy=-4.948153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079624 -0.667968 1.534427 2 6 0 1.093003 -1.277881 0.153829 3 6 0 1.143727 1.303707 0.181109 4 6 0 1.112111 0.665675 1.547678 5 1 0 1.056499 -1.285687 2.427096 6 1 0 1.120144 1.264304 2.453476 7 6 0 -0.103465 -0.726739 -0.670142 8 1 0 -0.043106 -1.107697 -1.699579 9 6 0 -0.071996 0.821019 -0.645056 10 1 0 0.014663 1.231030 -1.660289 11 1 0 1.152291 2.396125 0.228126 12 1 0 1.042277 -2.369518 0.173509 13 6 0 2.379519 0.774299 -0.596238 14 1 0 2.350417 1.172747 -1.617528 15 1 0 3.294320 1.154102 -0.134123 16 6 0 2.363014 -0.782056 -0.595115 17 1 0 2.364676 -1.176310 -1.616846 18 1 0 3.253075 -1.182489 -0.102009 19 6 0 -2.070983 0.076525 0.274577 20 1 0 -2.219950 0.064917 1.364357 21 8 0 -1.370473 -1.085736 -0.128032 22 8 0 -1.322308 1.218613 -0.095215 23 1 0 -3.048770 0.102304 -0.229581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509378 0.000000 3 C 2.392296 2.582230 0.000000 4 C 1.334105 2.391776 1.508507 0.000000 5 H 1.085804 2.273573 3.428852 2.141094 0.000000 6 H 2.140086 3.428092 2.272830 1.085767 2.550922 7 C 2.502654 1.553776 2.530380 2.887068 3.354224 8 H 3.451475 2.180557 3.280310 3.876088 4.274373 9 C 2.879836 2.529985 1.547100 2.496863 3.892278 10 H 3.866076 3.278487 2.161207 3.437306 4.911823 11 H 3.331722 3.675236 1.093464 2.176532 4.289567 12 H 2.179166 1.092992 3.674633 3.332509 2.500710 13 C 2.882637 2.535581 1.552972 2.492889 3.890305 14 H 3.864966 3.274809 2.169872 3.436430 4.906842 15 H 3.317963 3.292910 2.178716 2.798044 4.185720 16 C 2.488986 1.555535 2.537635 2.872672 3.330823 17 H 3.440973 2.182375 3.297551 3.869889 4.251677 18 H 2.768853 2.177261 3.272716 3.274279 3.351413 19 C 3.473876 3.443807 3.442248 3.478501 4.033622 20 H 3.384263 3.774141 3.774785 3.390744 3.699820 21 O 2.990197 2.486982 3.482270 3.469678 3.529710 22 O 3.461820 3.482561 2.482927 2.988517 4.276949 23 H 4.555072 4.382488 4.380533 4.559492 5.083079 6 7 8 9 10 6 H 0.000000 7 C 3.901084 0.000000 8 H 4.922134 1.099325 0.000000 9 C 3.349418 1.548281 2.198363 0.000000 10 H 4.259842 2.197090 2.339770 1.098325 0.000000 11 H 2.496844 3.483689 4.173942 2.177679 2.493543 12 H 4.290568 2.173291 2.505735 3.477238 4.169263 13 C 3.335698 2.902376 3.260121 2.452447 2.633126 14 H 4.253824 3.244553 3.306979 2.633913 2.336872 15 H 3.381546 3.920436 4.324905 3.421123 3.618184 16 C 3.876367 2.468239 2.667451 2.915753 3.271370 17 H 4.906422 2.681433 2.410180 3.297131 3.364481 18 H 4.131186 3.434653 3.663691 3.919827 4.329044 19 C 4.042488 2.325695 3.067892 2.322917 3.070262 20 H 3.712269 3.040627 3.937179 3.036962 3.937233 21 O 4.288362 1.424104 2.057218 2.364122 3.103840 22 O 3.530366 2.366540 3.101944 1.422563 2.058423 23 H 5.092041 3.091315 3.557951 3.090365 3.564488 11 12 13 14 15 11 H 0.000000 12 H 4.767226 0.000000 13 C 2.194535 3.502044 0.000000 14 H 2.517657 4.179316 1.096650 0.000000 15 H 2.502426 4.193117 1.093005 1.758349 0.000000 16 C 3.499202 2.203443 1.556443 2.206069 2.197397 17 H 4.199535 2.525442 2.201531 2.349100 2.914365 18 H 4.162783 2.524396 2.199177 2.942571 2.337175 19 C 3.971423 3.960522 4.588266 4.932600 5.487685 20 H 4.254123 4.241076 5.049978 5.568409 5.817125 21 O 4.314458 2.749616 4.212053 4.600474 5.174670 22 O 2.759480 4.305596 3.761910 3.975984 4.617243 23 H 4.808329 4.796776 5.482002 5.676572 6.430411 16 17 18 19 20 16 C 0.000000 17 H 1.095159 0.000000 18 H 1.093485 1.756138 0.000000 19 C 4.599332 4.982183 5.483843 0.000000 20 H 5.055734 5.607764 5.801746 1.099975 0.000000 21 O 3.774826 4.021954 4.624634 1.415507 2.067085 22 O 4.223052 4.652405 5.167153 1.414787 2.065702 23 H 5.495736 5.732779 6.432746 1.100413 1.796936 21 22 23 21 O 0.000000 22 O 2.305086 0.000000 23 H 2.058746 2.060308 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706698 -0.671477 1.488092 2 6 0 0.748431 -1.291818 0.112716 3 6 0 0.746063 1.290402 0.119677 4 6 0 0.711765 0.662615 1.490918 5 1 0 0.685929 -1.282507 2.385411 6 1 0 0.697135 1.268382 2.391874 7 6 0 -0.449488 -0.771847 -0.729212 8 1 0 -0.369510 -1.159563 -1.754782 9 6 0 -0.449950 0.776380 -0.716297 10 1 0 -0.360009 1.180093 -1.733766 11 1 0 0.731756 2.383102 0.157947 12 1 0 0.719804 -2.384078 0.140652 13 6 0 2.001284 0.780384 -0.639287 14 1 0 1.975801 1.170113 -1.664032 15 1 0 2.902751 1.182507 -0.169909 16 6 0 2.016579 -0.775925 -0.625756 17 1 0 2.038060 -1.178078 -1.644179 18 1 0 2.908904 -1.154113 -0.119358 19 6 0 -2.443757 -0.001745 0.186588 20 1 0 -2.604990 -0.007845 1.274665 21 8 0 -1.715050 -1.152508 -0.198627 22 8 0 -1.714374 1.152530 -0.183915 23 1 0 -3.415998 -0.000008 -0.328825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0436605 1.1459930 1.0443168 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3472403864 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.28D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.013243 0.000861 -0.000944 Ang= -1.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601352068 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0092 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 -0.000740921 -0.004449148 -0.000852091 2 6 -0.002825953 -0.001362316 -0.003534584 3 6 -0.000264934 0.001585546 -0.000571975 4 6 -0.000679687 0.004232608 0.000192172 5 1 -0.000240219 -0.000031754 -0.000098369 6 1 -0.000427668 0.000124214 -0.000060323 7 6 -0.000450527 0.000542824 0.002176505 8 1 -0.000180236 -0.000949456 0.001246698 9 6 -0.001190044 0.000898267 -0.000366474 10 1 -0.001636687 0.000840306 0.000061495 11 1 -0.000373046 -0.000035814 -0.000082563 12 1 0.000977501 -0.000298506 0.000378578 13 6 0.002825637 -0.000344652 0.000860996 14 1 0.000943725 -0.000947115 -0.000323157 15 1 0.000140523 0.000117264 0.000091943 16 6 0.001313143 0.000322637 0.001204067 17 1 -0.000099694 -0.000017240 -0.000850746 18 1 -0.000064161 0.000276158 0.000077357 19 6 0.000962118 -0.000345655 -0.000357239 20 1 0.000496599 -0.000110393 0.000125925 21 8 0.001040261 0.001146072 0.000367224 22 8 0.000428864 -0.001370600 0.000233848 23 1 0.000045406 0.000176755 0.000080714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004449148 RMS 0.001208765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005400224 RMS 0.001025208 Search for a saddle point. Step number 43 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 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00577 0.00071 0.00489 0.01226 0.01446 Eigenvalues --- 0.01574 0.02386 0.02740 0.02876 0.03136 Eigenvalues --- 0.03794 0.04035 0.04264 0.04530 0.04696 Eigenvalues --- 0.05366 0.05613 0.06507 0.06852 0.07810 Eigenvalues --- 0.07976 0.08603 0.08874 0.09337 0.09490 Eigenvalues --- 0.10048 0.10814 0.11048 0.11689 0.12368 Eigenvalues --- 0.13133 0.14408 0.14624 0.16898 0.17777 Eigenvalues --- 0.18307 0.20964 0.22319 0.22910 0.24954 Eigenvalues --- 0.25577 0.26608 0.28187 0.28779 0.30637 Eigenvalues --- 0.31609 0.32037 0.32258 0.32989 0.33476 Eigenvalues --- 0.34749 0.34946 0.35075 0.35842 0.35932 Eigenvalues --- 0.36893 0.41022 0.44131 0.45095 0.47560 Eigenvalues --- 0.54509 0.64881 1.23779 Eigenvectors required to have negative eigenvalues: D76 D73 D75 D72 D77 1 0.36914 -0.36116 0.34809 -0.33692 0.33626 D74 D55 D54 D53 D48 1 -0.33118 -0.23045 -0.23020 -0.21529 0.20935 RFO step: Lambda0=2.998361660D-05 Lambda=-7.06127290D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04142727 RMS(Int)= 0.00133447 Iteration 2 RMS(Cart)= 0.00141459 RMS(Int)= 0.00038097 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00038097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85231 0.00070 0.00000 -0.00109 -0.00107 2.85125 R2 2.52109 0.00540 0.00000 0.02260 0.02256 2.54365 R3 2.05187 -0.00006 0.00000 -0.00035 -0.00035 2.05152 R4 2.06546 0.00026 0.00000 0.00110 0.00110 2.06655 R5 2.93953 0.00049 0.00000 0.00213 0.00195 2.94148 R6 2.85067 -0.00061 0.00000 -0.00025 -0.00030 2.85037 R7 2.92360 -0.00340 0.00000 0.00411 0.00412 2.92772 R8 2.06635 -0.00004 0.00000 0.00036 0.00036 2.06671 R9 2.93469 0.00094 0.00000 -0.00567 -0.00580 2.92889 R10 2.05180 0.00002 0.00000 -0.00083 -0.00083 2.05097 R11 2.07742 0.00014 0.00000 0.00289 0.00282 2.08025 R12 2.92583 -0.00040 0.00000 0.00522 0.00453 2.93036 R13 2.69117 -0.00155 0.00000 -0.00627 -0.00648 2.68469 R14 4.55458 0.00000 0.00000 -0.03870 -0.03839 4.51620 R15 2.07553 0.00031 0.00000 -0.00357 -0.00376 2.07177 R16 2.68825 -0.00125 0.00000 -0.00465 -0.00467 2.68359 R17 4.41605 0.00282 0.00000 0.12328 0.12316 4.53921 R18 2.07237 0.00004 0.00000 -0.00248 -0.00227 2.07010 R19 2.06548 0.00020 0.00000 0.00094 0.00094 2.06642 R20 2.94125 0.00057 0.00000 0.00075 0.00105 2.94230 R21 2.06955 -0.00017 0.00000 0.00183 0.00190 2.07145 R22 2.06639 -0.00012 0.00000 -0.00132 -0.00132 2.06507 R23 2.07865 0.00006 0.00000 -0.00006 -0.00006 2.07859 R24 2.67492 -0.00104 0.00000 -0.00854 -0.00826 2.66666 R25 2.67356 -0.00080 0.00000 -0.00338 -0.00297 2.67059 R26 2.07948 -0.00007 0.00000 0.00093 0.00093 2.08041 A1 1.99634 0.00096 0.00000 0.00448 0.00396 2.00030 A2 2.12033 -0.00057 0.00000 0.00408 0.00402 2.12435 A3 2.16646 -0.00040 0.00000 -0.00818 -0.00821 2.15825 A4 1.96785 -0.00003 0.00000 -0.00510 -0.00509 1.96276 A5 1.89529 -0.00066 0.00000 0.00644 0.00642 1.90171 A6 1.94434 0.00025 0.00000 -0.00842 -0.00829 1.93605 A7 1.91276 -0.00308 0.00000 -0.01145 -0.01151 1.90124 A8 1.96466 0.00096 0.00000 0.00436 0.00420 1.96887 A9 1.90281 0.00056 0.00000 0.00050 0.00086 1.90368 A10 1.91858 0.00058 0.00000 -0.00676 -0.00637 1.91220 A11 1.82519 0.00110 0.00000 0.01175 0.01111 1.83629 A12 1.93463 -0.00017 0.00000 0.00192 0.00195 1.93658 A13 1.99799 -0.00111 0.00000 -0.00482 -0.00522 1.99277 A14 2.16472 0.00068 0.00000 0.00002 0.00019 2.16491 A15 2.12046 0.00043 0.00000 0.00475 0.00491 2.12537 A16 1.93958 -0.00033 0.00000 -0.00038 -0.00055 1.93902 A17 1.89437 0.00014 0.00000 0.01020 0.01082 1.90519 A18 1.83788 -0.00008 0.00000 0.00024 -0.00047 1.83741 A19 1.60337 0.00148 0.00000 -0.01384 -0.01480 1.58858 A20 1.91401 -0.00174 0.00000 -0.00020 -0.00057 1.91344 A21 1.89140 0.00046 0.00000 0.01230 0.01243 1.90383 A22 1.97910 -0.00060 0.00000 0.00043 0.00066 1.97976 A23 1.93886 0.00120 0.00000 0.00154 0.00115 1.94001 A24 1.84190 0.00015 0.00000 -0.00401 -0.00405 1.83785 A25 1.89894 0.00058 0.00000 -0.01059 -0.01026 1.88868 A26 1.62346 -0.00059 0.00000 -0.00266 -0.00380 1.61966 A27 1.89777 -0.00032 0.00000 0.01907 0.01875 1.91652 A28 1.91339 -0.00044 0.00000 -0.01319 -0.01267 1.90071 A29 1.90930 0.00077 0.00000 -0.00004 -0.00104 1.90826 A30 1.86471 0.00080 0.00000 0.00160 0.00133 1.86604 A31 1.94303 -0.00105 0.00000 -0.00425 -0.00332 1.93971 A32 1.93482 0.00022 0.00000 -0.00295 -0.00290 1.93192 A33 1.62345 -0.00077 0.00000 -0.04680 -0.04709 1.57636 A34 1.90470 0.00067 0.00000 0.00854 0.00788 1.91259 A35 1.91312 -0.00268 0.00000 -0.02384 -0.02401 1.88911 A36 1.90786 0.00139 0.00000 0.00914 0.00917 1.91703 A37 1.93830 0.00124 0.00000 -0.00106 -0.00049 1.93781 A38 1.93678 -0.00097 0.00000 0.00432 0.00438 1.94116 A39 1.86257 0.00030 0.00000 0.00243 0.00241 1.86497 A40 1.59106 -0.00295 0.00000 0.03702 0.03643 1.62749 A41 1.91787 -0.00054 0.00000 -0.00853 -0.00843 1.90944 A42 1.91680 -0.00020 0.00000 0.00095 0.00101 1.91781 A43 1.91115 0.00023 0.00000 0.00044 0.00045 1.91160 A44 1.90350 0.00035 0.00000 0.00161 0.00133 1.90483 A45 1.90568 0.00031 0.00000 0.00973 0.00978 1.91546 A46 1.90874 -0.00016 0.00000 -0.00414 -0.00407 1.90467 A47 1.91939 -0.00003 0.00000 0.00358 0.00232 1.92171 A48 1.91826 -0.00037 0.00000 0.00245 0.00163 1.91989 D1 -3.11828 -0.00124 0.00000 -0.00206 -0.00200 -3.12028 D2 1.00149 -0.00106 0.00000 0.00756 0.00746 1.00895 D3 0.03452 -0.00054 0.00000 -0.03787 -0.03808 -0.00355 D4 -2.12889 -0.00036 0.00000 -0.02826 -0.02862 -2.15752 D5 0.00883 0.00048 0.00000 -0.04037 -0.04063 -0.03180 D6 -3.12833 0.00050 0.00000 -0.02755 -0.02780 3.12705 D7 3.13887 -0.00025 0.00000 -0.00338 -0.00367 3.13521 D8 0.00171 -0.00022 0.00000 0.00944 0.00916 0.01087 D9 -0.96784 -0.00008 0.00000 0.04947 0.04962 -0.91823 D10 -3.09410 -0.00035 0.00000 0.06037 0.06029 -3.03381 D11 1.15325 0.00001 0.00000 0.06580 0.06591 1.21916 D12 3.13797 0.00026 0.00000 0.05713 0.05719 -3.08802 D13 1.01172 -0.00001 0.00000 0.06802 0.06787 1.07958 D14 -1.02411 0.00035 0.00000 0.07346 0.07348 -0.95063 D15 0.98329 0.00063 0.00000 0.02962 0.02914 1.01243 D16 -2.16260 0.00061 0.00000 0.01715 0.01662 -2.14598 D17 3.12415 -0.00018 0.00000 0.01568 0.01561 3.13975 D18 -0.02175 -0.00021 0.00000 0.00321 0.00309 -0.01866 D19 -1.00478 0.00067 0.00000 0.02150 0.02165 -0.98313 D20 2.13251 0.00065 0.00000 0.00903 0.00914 2.14164 D21 -0.94255 0.00059 0.00000 0.02883 0.02886 -0.91369 D22 -3.06168 -0.00010 0.00000 0.01942 0.01999 -3.04170 D23 1.11126 -0.00077 0.00000 0.02391 0.02381 1.13507 D24 -3.11054 0.00108 0.00000 0.03570 0.03553 -3.07501 D25 1.05351 0.00039 0.00000 0.02629 0.02665 1.08016 D26 -1.05673 -0.00028 0.00000 0.03078 0.03047 -1.02626 D27 1.09506 0.00037 0.00000 0.03025 0.03025 1.12530 D28 -1.02408 -0.00032 0.00000 0.02084 0.02137 -1.00271 D29 -3.13432 -0.00099 0.00000 0.02533 0.02519 -3.10913 D30 3.05683 -0.00184 0.00000 0.04783 0.04809 3.10491 D31 -1.19356 -0.00130 0.00000 0.05322 0.05312 -1.14044 D32 0.93149 -0.00082 0.00000 0.04117 0.04098 0.97247 D33 1.01237 0.00089 0.00000 0.05472 0.05522 1.06759 D34 3.04516 0.00143 0.00000 0.06011 0.06026 3.10542 D35 -1.11297 0.00190 0.00000 0.04806 0.04812 -1.06486 D36 -1.05434 -0.00034 0.00000 0.05500 0.05537 -0.99897 D37 0.97846 0.00020 0.00000 0.06039 0.06040 1.03886 D38 3.10351 0.00067 0.00000 0.04834 0.04826 -3.13142 D39 1.56635 0.00036 0.00000 -0.04399 -0.04475 1.52160 D40 -2.70373 0.00017 0.00000 -0.03794 -0.03924 -2.74296 D41 -2.10038 -0.00112 0.00000 -0.05014 -0.04971 -2.15009 D42 -0.01004 -0.00092 0.00000 -0.03399 -0.03384 -0.04387 D43 2.04518 0.00047 0.00000 -0.04813 -0.04776 1.99742 D44 2.13497 -0.00107 0.00000 -0.06217 -0.06200 2.07297 D45 -2.05787 -0.00087 0.00000 -0.04603 -0.04613 -2.10400 D46 -0.00265 0.00052 0.00000 -0.06017 -0.06006 -0.06271 D47 -2.12567 0.00006 0.00000 0.07076 0.07098 -2.05469 D48 -0.04743 -0.00030 0.00000 0.07553 0.07553 0.02810 D49 -0.01588 0.00160 0.00000 0.06389 0.06432 0.04843 D50 0.55793 -0.00027 0.00000 -0.04100 -0.04047 0.51746 D51 -1.54583 0.00085 0.00000 -0.04961 -0.04859 -1.59442 D52 2.71709 -0.00035 0.00000 -0.03934 -0.03832 2.67878 D53 -2.04352 0.00181 0.00000 0.02620 0.02650 -2.01702 D54 0.05180 -0.00057 0.00000 0.02355 0.02351 0.07531 D55 2.13368 0.00121 0.00000 0.01777 0.01754 2.15122 D56 -0.01358 0.00087 0.00000 0.06110 0.06027 0.04669 D57 -0.53900 0.00018 0.00000 -0.04310 -0.04262 -0.58162 D58 -2.60280 0.00043 0.00000 -0.03844 -0.03830 -2.64109 D59 1.56565 0.00027 0.00000 -0.03333 -0.03364 1.53201 D60 0.02524 0.00157 0.00000 -0.06272 -0.06295 -0.03771 D61 2.13620 -0.00054 0.00000 -0.08748 -0.08799 2.04821 D62 -2.07822 0.00002 0.00000 -0.08233 -0.08245 -2.16067 D63 -2.07262 0.00213 0.00000 -0.08377 -0.08356 -2.15618 D64 0.03835 0.00003 0.00000 -0.10853 -0.10861 -0.07026 D65 2.10711 0.00058 0.00000 -0.10339 -0.10306 2.00405 D66 2.13734 0.00166 0.00000 -0.08107 -0.08120 2.05614 D67 -2.03489 -0.00044 0.00000 -0.10584 -0.10624 -2.14112 D68 0.03388 0.00011 0.00000 -0.10069 -0.10069 -0.06682 D69 0.56219 -0.00150 0.00000 -0.04599 -0.04577 0.51642 D70 -1.54381 -0.00136 0.00000 -0.04027 -0.03967 -1.58348 D71 2.62637 -0.00110 0.00000 -0.04645 -0.04626 2.58011 D72 -2.02039 0.00033 0.00000 -0.06092 -0.06092 -2.08130 D73 0.08160 -0.00002 0.00000 -0.06398 -0.06400 0.01760 D74 2.16640 0.00018 0.00000 -0.06227 -0.06232 2.10408 D75 2.01929 -0.00017 0.00000 0.01359 0.01350 2.03279 D76 -0.08336 0.00039 0.00000 0.02247 0.02240 -0.06096 D77 -2.16625 -0.00010 0.00000 0.01214 0.01215 -2.15411 Item Value Threshold Converged? Maximum Force 0.005400 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.181592 0.001800 NO RMS Displacement 0.041343 0.001200 NO Predicted change in Energy=-4.151865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094188 -0.681585 1.523522 2 6 0 1.110881 -1.289976 0.142905 3 6 0 1.140333 1.302111 0.177099 4 6 0 1.086744 0.664298 1.542911 5 1 0 1.065847 -1.296393 2.417823 6 1 0 1.061639 1.258690 2.450657 7 6 0 -0.110559 -0.744935 -0.637817 8 1 0 -0.086019 -1.155080 -1.659081 9 6 0 -0.066523 0.804992 -0.657551 10 1 0 0.025111 1.185186 -1.681759 11 1 0 1.131353 2.394930 0.218887 12 1 0 1.094989 -2.383147 0.167902 13 6 0 2.394213 0.786336 -0.573873 14 1 0 2.424925 1.213506 -1.582135 15 1 0 3.288895 1.137310 -0.052234 16 6 0 2.361415 -0.769508 -0.624023 17 1 0 2.303702 -1.128591 -1.658097 18 1 0 3.267849 -1.198450 -0.189782 19 6 0 -2.069467 0.098482 0.278287 20 1 0 -2.240924 0.146070 1.363741 21 8 0 -1.352067 -1.076425 -0.031937 22 8 0 -1.321354 1.222170 -0.139839 23 1 0 -3.036865 0.093292 -0.247173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508815 0.000000 3 C 2.397923 2.592480 0.000000 4 C 1.346043 2.404118 1.508350 0.000000 5 H 1.085618 2.275373 3.431999 2.147141 0.000000 6 H 2.150652 3.438581 2.275334 1.085327 2.555297 7 C 2.475240 1.548713 2.533617 2.859204 3.320387 8 H 3.427251 2.167469 3.303526 3.865005 4.238858 9 C 2.883442 2.532962 1.549280 2.488343 3.893071 10 H 3.860257 3.261091 2.170886 3.434659 4.903869 11 H 3.341915 3.685745 1.093654 2.179476 4.297147 12 H 2.175551 1.093573 3.685549 3.343298 2.498806 13 C 2.871224 2.543970 1.549902 2.491013 3.879763 14 H 3.873931 3.312083 2.180122 3.443584 4.913894 15 H 3.257012 3.267039 2.167042 2.760018 4.118985 16 C 2.495104 1.556566 2.534648 2.894165 3.347975 17 H 3.432993 2.166212 3.260320 3.865474 4.263047 18 H 2.815558 2.184392 3.303594 3.351011 3.414384 19 C 3.488241 3.472860 3.429545 3.446896 4.043944 20 H 3.439987 3.845421 3.765296 3.372542 3.758526 21 O 2.925665 2.478364 3.451549 3.384977 3.449061 22 O 3.496555 3.508075 2.483293 2.990286 4.310861 23 H 4.560854 4.389691 4.369238 4.531512 5.085831 6 7 8 9 10 6 H 0.000000 7 C 3.863578 0.000000 8 H 4.902382 1.100819 0.000000 9 C 3.337596 1.550678 2.201210 0.000000 10 H 4.261063 2.198542 2.343013 1.096333 0.000000 11 H 2.505334 3.483538 4.196585 2.175075 2.509921 12 H 4.298263 2.187754 2.498159 3.492093 4.159193 13 C 3.338661 2.936454 3.331414 2.462229 2.645588 14 H 4.257230 3.340046 3.452674 2.688690 2.402048 15 H 3.352591 3.929636 4.384867 3.425737 3.648277 16 C 3.905978 2.472134 2.685133 2.893969 3.224584 17 H 4.911588 2.648928 2.389868 3.218354 3.247476 18 H 4.228099 3.438030 3.661851 3.917987 4.292209 19 C 3.983604 2.321189 3.042841 2.320933 3.067566 20 H 3.650511 3.055909 3.933709 3.041023 3.935702 21 O 4.176364 1.420676 2.063168 2.362995 3.119842 22 O 3.520037 2.362946 3.079849 1.420093 2.047402 23 H 5.043231 3.068957 3.501344 3.081860 3.553304 11 12 13 14 15 11 H 0.000000 12 H 4.778488 0.000000 13 C 2.193367 3.504831 0.000000 14 H 2.512523 4.215125 1.095449 0.000000 15 H 2.511992 4.153951 1.093502 1.758649 0.000000 16 C 3.498173 2.198820 1.556998 2.203260 2.196160 17 H 4.160850 2.523722 2.202426 2.346462 2.946814 18 H 4.200477 2.500553 2.202304 2.909759 2.339901 19 C 3.939854 4.022991 4.596059 4.990392 5.468131 20 H 4.211925 4.353767 5.064463 5.620299 5.793656 21 O 4.275581 2.781285 4.218790 4.681087 5.141942 22 O 2.742229 4.351062 3.766136 4.014338 4.611863 23 H 4.784223 4.835004 5.484857 5.733076 6.414298 16 17 18 19 20 16 C 0.000000 17 H 1.096166 0.000000 18 H 1.092786 1.757956 0.000000 19 C 4.604376 4.937600 5.512537 0.000000 20 H 5.096176 5.604453 5.879435 1.099943 0.000000 21 O 3.772892 4.001471 4.624223 1.411137 2.057299 22 O 4.214736 4.579544 5.188708 1.413215 2.065031 23 H 5.479768 5.657328 6.435939 1.100906 1.797597 21 22 23 21 O 0.000000 22 O 2.301331 0.000000 23 H 2.062306 2.056420 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709099 -0.747954 1.447881 2 6 0 0.771788 -1.302165 0.045939 3 6 0 0.730313 1.286570 0.178907 4 6 0 0.664806 0.595529 1.518045 5 1 0 0.678289 -1.397223 2.317402 6 1 0 0.604205 1.153717 2.446856 7 6 0 -0.446979 -0.759746 -0.740762 8 1 0 -0.389502 -1.129536 -1.776017 9 6 0 -0.444510 0.790415 -0.700803 10 1 0 -0.341314 1.211980 -1.707570 11 1 0 0.690857 2.376362 0.261832 12 1 0 0.784968 -2.395530 0.029164 13 6 0 2.013475 0.833127 -0.562768 14 1 0 2.054174 1.299405 -1.553191 15 1 0 2.886964 1.187139 -0.008295 16 6 0 2.023892 -0.719963 -0.672515 17 1 0 1.998057 -1.040413 -1.720477 18 1 0 2.932111 -1.141353 -0.234623 19 6 0 -2.447153 -0.003863 0.162490 20 1 0 -2.643017 -0.002559 1.244853 21 8 0 -1.691735 -1.146746 -0.175843 22 8 0 -1.720964 1.154312 -0.195918 23 1 0 -3.402594 -0.014227 -0.384337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0490949 1.1494796 1.0437981 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.7030144751 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.35D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 -0.019792 0.003519 -0.003405 Ang= -2.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601348694 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0092 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 -0.001216720 0.008421204 0.001923719 2 6 0.000359959 0.001742910 0.002644750 3 6 -0.004172828 0.002012844 -0.001440633 4 6 0.002161232 -0.009095215 -0.000900957 5 1 -0.000177540 -0.000240979 -0.000096528 6 1 -0.000120301 0.000015928 0.000072274 7 6 0.001264597 -0.000541183 -0.004009679 8 1 -0.001491025 0.000025947 0.000865481 9 6 -0.000578170 -0.001133499 -0.000074530 10 1 0.000068166 0.000975409 -0.000947746 11 1 -0.000027596 -0.000091500 0.000358268 12 1 -0.000784784 0.000297309 -0.000588739 13 6 0.003631384 -0.002175715 0.002089384 14 1 -0.000130178 -0.000140056 -0.000560799 15 1 0.000334007 -0.000127568 -0.000473482 16 6 -0.000932108 -0.000085986 -0.000927686 17 1 0.001441318 0.000587542 -0.000852685 18 1 -0.000113493 0.000038515 0.000489377 19 6 -0.000548780 0.000853168 0.001005197 20 1 0.000011003 0.000070803 0.000077024 21 8 0.001240633 -0.001420045 0.000052551 22 8 -0.000204082 0.000185643 0.001293574 23 1 -0.000014695 -0.000175475 0.000001869 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095215 RMS 0.001938372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008918159 RMS 0.001004024 Search for a saddle point. Step number 44 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 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00578 0.00004 0.00491 0.01222 0.01458 Eigenvalues --- 0.01577 0.02386 0.02774 0.02861 0.03172 Eigenvalues --- 0.03798 0.04032 0.04262 0.04532 0.04663 Eigenvalues --- 0.05369 0.05615 0.06505 0.06836 0.07795 Eigenvalues --- 0.07975 0.08610 0.08875 0.09314 0.09487 Eigenvalues --- 0.10057 0.10777 0.11077 0.11756 0.12369 Eigenvalues --- 0.13093 0.14325 0.14627 0.16876 0.17754 Eigenvalues --- 0.18288 0.20961 0.22309 0.22875 0.25008 Eigenvalues --- 0.25535 0.26558 0.28199 0.28890 0.30634 Eigenvalues --- 0.31610 0.31946 0.32215 0.32969 0.33365 Eigenvalues --- 0.34751 0.34945 0.35075 0.35842 0.35937 Eigenvalues --- 0.36987 0.40994 0.44244 0.45074 0.47562 Eigenvalues --- 0.54802 0.64852 1.23860 Eigenvectors required to have negative eigenvalues: D76 D73 D75 D77 D72 1 -0.36928 0.36137 -0.34760 -0.33779 0.33655 D74 D54 D55 D53 D48 1 0.33199 0.22952 0.22801 0.21433 -0.21012 RFO step: Lambda0=6.761571075D-07 Lambda=-6.55708683D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02847344 RMS(Int)= 0.00068114 Iteration 2 RMS(Cart)= 0.00077447 RMS(Int)= 0.00020217 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00020217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85125 -0.00016 0.00000 -0.00041 -0.00036 2.85089 R2 2.54365 -0.00892 0.00000 -0.02935 -0.02918 2.51447 R3 2.05152 0.00006 0.00000 0.00008 0.00008 2.05161 R4 2.06655 -0.00030 0.00000 -0.00134 -0.00134 2.06521 R5 2.94148 0.00125 0.00000 0.00257 0.00246 2.94394 R6 2.85037 0.00083 0.00000 0.00589 0.00599 2.85636 R7 2.92772 0.00003 0.00000 -0.00966 -0.00967 2.91804 R8 2.06671 -0.00008 0.00000 -0.00074 -0.00074 2.06596 R9 2.92889 0.00139 0.00000 0.01425 0.01412 2.94301 R10 2.05097 0.00007 0.00000 0.00173 0.00173 2.05270 R11 2.08025 -0.00146 0.00000 -0.00346 -0.00346 2.07679 R12 2.93036 0.00054 0.00000 0.00098 0.00062 2.93098 R13 2.68469 -0.00023 0.00000 0.00797 0.00791 2.69259 R14 4.51620 0.00036 0.00000 0.00689 0.00710 4.52330 R15 2.07177 0.00111 0.00000 0.00600 0.00594 2.07771 R16 2.68359 0.00077 0.00000 0.00605 0.00602 2.68961 R17 4.53921 0.00096 0.00000 0.06703 0.06691 4.60612 R18 2.07010 0.00063 0.00000 0.00129 0.00136 2.07146 R19 2.06642 0.00001 0.00000 -0.00121 -0.00121 2.06521 R20 2.94230 -0.00163 0.00000 -0.00192 -0.00191 2.94039 R21 2.07145 0.00117 0.00000 0.00159 0.00158 2.07304 R22 2.06507 0.00009 0.00000 0.00099 0.00099 2.06605 R23 2.07859 0.00008 0.00000 -0.00035 -0.00035 2.07824 R24 2.66666 0.00134 0.00000 0.00663 0.00676 2.67342 R25 2.67059 0.00041 0.00000 0.00119 0.00134 2.67192 R26 2.08041 0.00001 0.00000 0.00017 0.00017 2.08059 A1 2.00030 -0.00095 0.00000 -0.00669 -0.00689 1.99341 A2 2.12435 0.00023 0.00000 -0.00537 -0.00528 2.11907 A3 2.15825 0.00072 0.00000 0.01223 0.01232 2.17057 A4 1.96276 -0.00007 0.00000 0.00633 0.00625 1.96900 A5 1.90171 0.00117 0.00000 0.01431 0.01410 1.91581 A6 1.93605 -0.00047 0.00000 0.00721 0.00715 1.94319 A7 1.90124 0.00047 0.00000 0.01899 0.01940 1.92064 A8 1.96887 -0.00049 0.00000 -0.00809 -0.00816 1.96070 A9 1.90368 -0.00055 0.00000 -0.03105 -0.03133 1.87234 A10 1.91220 0.00009 0.00000 -0.00234 -0.00240 1.90981 A11 1.83629 0.00001 0.00000 0.01466 0.01448 1.85077 A12 1.93658 0.00051 0.00000 0.00966 0.00960 1.94618 A13 1.99277 0.00163 0.00000 0.00876 0.00859 2.00137 A14 2.16491 -0.00083 0.00000 0.00126 0.00132 2.16622 A15 2.12537 -0.00079 0.00000 -0.00986 -0.00980 2.11557 A16 1.93902 0.00055 0.00000 0.00669 0.00665 1.94568 A17 1.90519 0.00029 0.00000 -0.00651 -0.00620 1.89900 A18 1.83741 -0.00007 0.00000 -0.00438 -0.00471 1.83269 A19 1.58858 -0.00175 0.00000 -0.03390 -0.03438 1.55419 A20 1.91344 0.00095 0.00000 -0.00218 -0.00228 1.91116 A21 1.90383 -0.00008 0.00000 -0.00897 -0.00896 1.89487 A22 1.97976 -0.00145 0.00000 -0.00526 -0.00509 1.97468 A23 1.94001 -0.00085 0.00000 0.00597 0.00584 1.94585 A24 1.83785 0.00032 0.00000 0.00261 0.00255 1.84040 A25 1.88868 0.00109 0.00000 0.00865 0.00867 1.89735 A26 1.61966 -0.00033 0.00000 0.00928 0.00896 1.62862 A27 1.91652 -0.00033 0.00000 0.00428 0.00442 1.92094 A28 1.90071 0.00086 0.00000 0.00098 0.00129 1.90201 A29 1.90826 -0.00107 0.00000 -0.00682 -0.00770 1.90056 A30 1.86604 -0.00013 0.00000 0.00153 0.00131 1.86734 A31 1.93971 0.00060 0.00000 -0.00196 -0.00143 1.93828 A32 1.93192 0.00011 0.00000 0.00233 0.00244 1.93436 A33 1.57636 0.00040 0.00000 -0.02812 -0.02822 1.54814 A34 1.91259 -0.00117 0.00000 -0.00405 -0.00464 1.90795 A35 1.88911 0.00199 0.00000 0.00401 0.00390 1.89301 A36 1.91703 -0.00014 0.00000 0.00421 0.00447 1.92150 A37 1.93781 -0.00078 0.00000 -0.00496 -0.00451 1.93331 A38 1.94116 0.00036 0.00000 0.00171 0.00172 1.94289 A39 1.86497 -0.00017 0.00000 -0.00065 -0.00068 1.86429 A40 1.62749 0.00096 0.00000 0.02538 0.02482 1.65232 A41 1.90944 0.00018 0.00000 -0.00161 -0.00161 1.90784 A42 1.91781 0.00002 0.00000 0.00236 0.00237 1.92018 A43 1.91160 0.00001 0.00000 0.00086 0.00085 1.91245 A44 1.90483 -0.00005 0.00000 -0.00126 -0.00135 1.90348 A45 1.91546 -0.00026 0.00000 -0.00011 -0.00006 1.91539 A46 1.90467 0.00010 0.00000 -0.00024 -0.00021 1.90446 A47 1.92171 0.00012 0.00000 0.00163 0.00122 1.92293 A48 1.91989 -0.00034 0.00000 -0.00110 -0.00145 1.91844 D1 -3.12028 0.00091 0.00000 0.01368 0.01373 -3.10654 D2 1.00895 0.00072 0.00000 -0.01021 -0.01039 0.99856 D3 -0.00355 0.00041 0.00000 0.02146 0.02142 0.01787 D4 -2.15752 0.00022 0.00000 -0.00243 -0.00270 -2.16021 D5 -0.03180 0.00047 0.00000 0.01664 0.01647 -0.01533 D6 3.12705 -0.00057 0.00000 0.00630 0.00617 3.13322 D7 3.13521 0.00099 0.00000 0.00899 0.00882 -3.13916 D8 0.01087 -0.00006 0.00000 -0.00136 -0.00148 0.00939 D9 -0.91823 0.00004 0.00000 0.04142 0.04176 -0.87646 D10 -3.03381 0.00047 0.00000 0.04744 0.04765 -2.98616 D11 1.21916 -0.00037 0.00000 0.04365 0.04378 1.26294 D12 -3.08802 -0.00037 0.00000 0.01855 0.01865 -3.06937 D13 1.07958 0.00006 0.00000 0.02456 0.02453 1.10411 D14 -0.95063 -0.00078 0.00000 0.02078 0.02066 -0.92997 D15 1.01243 -0.00121 0.00000 -0.02153 -0.02175 0.99069 D16 -2.14598 -0.00019 0.00000 -0.01133 -0.01166 -2.15764 D17 3.13975 -0.00109 0.00000 -0.01643 -0.01653 3.12322 D18 -0.01866 -0.00007 0.00000 -0.00623 -0.00644 -0.02510 D19 -0.98313 -0.00118 0.00000 -0.03251 -0.03211 -1.01524 D20 2.14164 -0.00016 0.00000 -0.02231 -0.02203 2.11962 D21 -0.91369 -0.00093 0.00000 0.03098 0.03100 -0.88268 D22 -3.04170 -0.00043 0.00000 0.03069 0.03089 -3.01081 D23 1.13507 -0.00080 0.00000 0.02950 0.02950 1.16457 D24 -3.07501 -0.00069 0.00000 0.03009 0.02993 -3.04508 D25 1.08016 -0.00019 0.00000 0.02980 0.02982 1.10998 D26 -1.02626 -0.00056 0.00000 0.02861 0.02843 -0.99782 D27 1.12530 -0.00134 0.00000 0.01169 0.01159 1.13689 D28 -1.00271 -0.00084 0.00000 0.01139 0.01147 -0.99123 D29 -3.10913 -0.00121 0.00000 0.01021 0.01009 -3.09904 D30 3.10491 0.00010 0.00000 0.05213 0.05209 -3.12618 D31 -1.14044 0.00025 0.00000 0.05695 0.05693 -1.08351 D32 0.97247 0.00026 0.00000 0.05624 0.05602 1.02849 D33 1.06759 -0.00019 0.00000 0.03726 0.03733 1.10492 D34 3.10542 -0.00003 0.00000 0.04208 0.04217 -3.13560 D35 -1.06486 -0.00003 0.00000 0.04136 0.04126 -1.02360 D36 -0.99897 -0.00056 0.00000 0.02651 0.02646 -0.97251 D37 1.03886 -0.00041 0.00000 0.03133 0.03130 1.07017 D38 -3.13142 -0.00040 0.00000 0.03061 0.03039 -3.10102 D39 1.52160 0.00077 0.00000 -0.02014 -0.02026 1.50134 D40 -2.74296 0.00117 0.00000 -0.02552 -0.02590 -2.76886 D41 -2.15009 -0.00063 0.00000 -0.05727 -0.05698 -2.20707 D42 -0.04387 -0.00065 0.00000 -0.06608 -0.06595 -0.10982 D43 1.99742 0.00039 0.00000 -0.05134 -0.05116 1.94626 D44 2.07297 -0.00122 0.00000 -0.05042 -0.05027 2.02270 D45 -2.10400 -0.00124 0.00000 -0.05923 -0.05923 -2.16323 D46 -0.06271 -0.00020 0.00000 -0.04449 -0.04445 -0.10716 D47 -2.05469 -0.00074 0.00000 0.04361 0.04360 -2.01109 D48 0.02810 0.00001 0.00000 0.04573 0.04569 0.07380 D49 0.04843 -0.00085 0.00000 0.05374 0.05356 0.10200 D50 0.51746 0.00077 0.00000 -0.02171 -0.02157 0.49589 D51 -1.59442 0.00017 0.00000 -0.01688 -0.01651 -1.61093 D52 2.67878 -0.00038 0.00000 -0.02831 -0.02797 2.65081 D53 -2.01702 -0.00027 0.00000 0.03177 0.03188 -1.98515 D54 0.07531 0.00029 0.00000 0.02784 0.02788 0.10319 D55 2.15122 0.00001 0.00000 0.04044 0.04043 2.19164 D56 0.04669 -0.00072 0.00000 0.03259 0.03250 0.07919 D57 -0.58162 0.00053 0.00000 -0.01858 -0.01825 -0.59987 D58 -2.64109 -0.00025 0.00000 -0.02290 -0.02293 -2.66402 D59 1.53201 -0.00065 0.00000 -0.02557 -0.02591 1.50610 D60 -0.03771 -0.00107 0.00000 -0.06795 -0.06795 -0.10566 D61 2.04821 0.00016 0.00000 -0.06869 -0.06888 1.97933 D62 -2.16067 -0.00034 0.00000 -0.07164 -0.07157 -2.23223 D63 -2.15618 -0.00032 0.00000 -0.06749 -0.06745 -2.22363 D64 -0.07026 0.00090 0.00000 -0.06822 -0.06838 -0.13864 D65 2.00405 0.00041 0.00000 -0.07118 -0.07106 1.93299 D66 2.05614 -0.00062 0.00000 -0.06965 -0.06975 1.98639 D67 -2.14112 0.00061 0.00000 -0.07038 -0.07068 -2.21180 D68 -0.06682 0.00011 0.00000 -0.07334 -0.07336 -0.14018 D69 0.51642 -0.00116 0.00000 -0.04109 -0.04146 0.47496 D70 -1.58348 -0.00052 0.00000 -0.03566 -0.03550 -1.61898 D71 2.58011 -0.00038 0.00000 -0.03441 -0.03453 2.54559 D72 -2.08130 0.00007 0.00000 -0.03155 -0.03154 -2.11284 D73 0.01760 0.00017 0.00000 -0.03042 -0.03044 -0.01284 D74 2.10408 0.00010 0.00000 -0.03154 -0.03155 2.07253 D75 2.03279 -0.00008 0.00000 -0.00158 -0.00158 2.03122 D76 -0.06096 -0.00028 0.00000 -0.00027 -0.00022 -0.06118 D77 -2.15411 0.00001 0.00000 0.00076 0.00079 -2.15331 Item Value Threshold Converged? Maximum Force 0.008918 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.129263 0.001800 NO RMS Displacement 0.028524 0.001200 NO Predicted change in Energy=-3.722208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101628 -0.674717 1.529140 2 6 0 1.119652 -1.283967 0.149125 3 6 0 1.121664 1.296286 0.169411 4 6 0 1.091820 0.655818 1.538204 5 1 0 1.081459 -1.293782 2.420776 6 1 0 1.071000 1.258773 2.441493 7 6 0 -0.111028 -0.758199 -0.635992 8 1 0 -0.127061 -1.187283 -1.647627 9 6 0 -0.067117 0.791640 -0.677093 10 1 0 0.051750 1.164086 -1.704714 11 1 0 1.093931 2.387989 0.220739 12 1 0 1.092145 -2.376325 0.167750 13 6 0 2.407292 0.790959 -0.549768 14 1 0 2.482784 1.241975 -1.545995 15 1 0 3.283036 1.118272 0.016169 16 6 0 2.356213 -0.761490 -0.641370 17 1 0 2.264163 -1.086793 -1.684980 18 1 0 3.271212 -1.213152 -0.248815 19 6 0 -2.069492 0.106068 0.280286 20 1 0 -2.245076 0.191445 1.362575 21 8 0 -1.337152 -1.075337 0.016902 22 8 0 -1.329879 1.219988 -0.179419 23 1 0 -3.034634 0.071031 -0.248366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508625 0.000000 3 C 2.394602 2.580334 0.000000 4 C 1.330602 2.386018 1.511518 0.000000 5 H 1.085663 2.271993 3.432014 2.140089 0.000000 6 H 2.138156 3.423864 2.272957 1.086240 2.552660 7 C 2.483001 1.551584 2.527669 2.858918 3.324561 8 H 3.444451 2.189054 3.321002 3.877140 4.245441 9 C 2.895450 2.529664 1.544162 2.503822 3.907045 10 H 3.865391 3.251168 2.162067 3.443341 4.911322 11 H 3.330486 3.672744 1.093260 2.176266 4.289027 12 H 2.179207 1.092864 3.672731 3.327467 2.499628 13 C 2.859165 2.540036 1.557374 2.471510 3.863691 14 H 3.877855 3.333458 2.190483 3.433751 4.912133 15 H 3.203503 3.235530 2.174098 2.707745 4.055500 16 C 2.508510 1.557866 2.532967 2.891020 3.359325 17 H 3.442653 2.170881 3.228489 3.847077 4.277717 18 H 2.856244 2.189197 3.330578 3.381750 3.453727 19 C 3.496465 3.481385 3.407696 3.446517 4.058298 20 H 3.460984 3.869198 3.738884 3.373627 3.793617 21 O 2.897413 2.469188 3.419594 3.348307 3.417018 22 O 3.524387 3.518228 2.477410 3.022109 4.346793 23 H 4.563368 4.387722 4.353228 4.534471 5.092078 6 7 8 9 10 6 H 0.000000 7 C 3.864748 0.000000 8 H 4.913190 1.098989 0.000000 9 C 3.352477 1.551006 2.204919 0.000000 10 H 4.270699 2.205413 2.358849 1.099478 0.000000 11 H 2.491466 3.476264 4.214758 2.168517 2.508276 12 H 4.287691 2.170704 2.489152 3.477593 4.138001 13 C 3.309406 2.957915 3.397305 2.477683 2.649849 14 H 4.230068 3.399509 3.566920 2.731261 2.437454 15 H 3.285580 3.932699 4.439883 3.436688 3.661249 16 C 3.903495 2.467249 2.713025 2.878544 3.185764 17 H 4.894190 2.617229 2.393627 3.158990 3.156203 18 H 4.264868 3.434594 3.674998 3.917532 4.258619 19 C 3.982743 2.328541 3.026986 2.322948 3.091811 20 H 3.646863 3.074127 3.930419 3.043679 3.953442 21 O 4.138345 1.424860 2.060948 2.362248 3.147701 22 O 3.554561 2.367970 3.065511 1.423280 2.058774 23 H 5.049980 3.063551 3.463418 3.083705 3.583502 11 12 13 14 15 11 H 0.000000 12 H 4.764609 0.000000 13 C 2.206604 3.503731 0.000000 14 H 2.522619 4.238266 1.096167 0.000000 15 H 2.538938 4.127371 1.092861 1.759563 0.000000 16 C 3.500829 2.204594 1.555988 2.201872 2.196557 17 H 4.132229 2.543448 2.198896 2.343134 2.965522 18 H 4.234294 2.504962 2.203041 2.886511 2.346463 19 C 3.901020 4.021305 4.604309 5.034760 5.453794 20 H 4.156629 4.376996 5.065669 5.649430 5.764706 21 O 4.236312 2.759856 4.221970 4.733338 5.114494 22 O 2.720148 4.349735 3.779903 4.050236 4.618179 23 H 4.757457 4.815912 5.497608 5.787646 6.409340 16 17 18 19 20 16 C 0.000000 17 H 1.097004 0.000000 18 H 1.093308 1.758603 0.000000 19 C 4.603148 4.905687 5.526609 0.000000 20 H 5.108399 5.590593 5.915987 1.099759 0.000000 21 O 3.764673 3.983215 4.618075 1.414712 2.059102 22 O 4.210335 4.528255 5.205288 1.413922 2.067180 23 H 5.468891 5.610853 6.435279 1.100998 1.798063 21 22 23 21 O 0.000000 22 O 2.303717 0.000000 23 H 2.065423 2.056951 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717619 -0.781833 1.430674 2 6 0 0.780327 -1.295887 0.013717 3 6 0 0.709947 1.276263 0.206622 4 6 0 0.670515 0.544331 1.528517 5 1 0 0.696838 -1.459966 2.278240 6 1 0 0.614757 1.084200 2.469448 7 6 0 -0.448535 -0.751124 -0.761229 8 1 0 -0.432284 -1.111245 -1.799412 9 6 0 -0.447063 0.798574 -0.697578 10 1 0 -0.318031 1.242526 -1.695130 11 1 0 0.650744 2.360895 0.330253 12 1 0 0.782938 -2.387358 -0.041388 13 6 0 2.023348 0.854842 -0.516425 14 1 0 2.106208 1.373890 -1.478353 15 1 0 2.878084 1.166302 0.089186 16 6 0 2.017448 -0.688696 -0.712780 17 1 0 1.955474 -0.945165 -1.777581 18 1 0 2.936628 -1.141422 -0.331377 19 6 0 -2.448345 -0.002827 0.167705 20 1 0 -2.647929 0.004648 1.249177 21 8 0 -1.678191 -1.143956 -0.158025 22 8 0 -1.731017 1.158770 -0.200137 23 1 0 -3.401328 -0.027665 -0.383115 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0525904 1.1482181 1.0449204 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.7545143144 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.19D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.011750 -0.000760 -0.001158 Ang= -1.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601179904 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0092 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 0.000063066 -0.007786392 -0.001074285 2 6 -0.002290192 -0.001704616 -0.003966961 3 6 0.002935426 0.001413567 0.001407391 4 6 -0.002218840 0.008997158 0.000694004 5 1 0.000167387 0.000189230 0.000026144 6 1 -0.000122294 -0.000153548 -0.000084275 7 6 -0.002383845 0.002307396 0.002042380 8 1 0.000898214 -0.000587621 0.000489636 9 6 -0.000553575 -0.001364290 -0.000578668 10 1 -0.001739273 0.000122714 0.000826336 11 1 0.000858111 0.000148910 -0.000254937 12 1 0.001141937 -0.000374199 0.000517438 13 6 -0.000362182 -0.000285923 -0.000253239 14 1 -0.000062017 -0.000282266 -0.000321479 15 1 0.000148099 0.000228779 -0.000063855 16 6 -0.000039325 -0.000273173 0.000840857 17 1 0.001042340 0.000135393 0.000043355 18 1 -0.000155807 0.000291090 0.000382620 19 6 0.001134321 -0.001005036 -0.000613740 20 1 0.000197114 -0.000055074 0.000030115 21 8 0.000251057 0.000500270 -0.000007673 22 8 0.001107904 -0.000563585 -0.000159525 23 1 -0.000017628 0.000101218 0.000078362 ------------------------------------------------------------------- Cartesian Forces: Max 0.008997158 RMS 0.001774898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008644235 RMS 0.001017851 Search for a saddle point. Step number 45 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 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00585 -0.00156 0.00491 0.01215 0.01486 Eigenvalues --- 0.01577 0.02395 0.02830 0.02890 0.03253 Eigenvalues --- 0.03848 0.04036 0.04262 0.04531 0.04642 Eigenvalues --- 0.05359 0.05636 0.06503 0.06812 0.07806 Eigenvalues --- 0.07975 0.08620 0.08921 0.09311 0.09488 Eigenvalues --- 0.10075 0.10810 0.11077 0.11773 0.12363 Eigenvalues --- 0.13022 0.14270 0.14629 0.16873 0.17746 Eigenvalues --- 0.18276 0.20944 0.22303 0.22853 0.25029 Eigenvalues --- 0.25496 0.26522 0.28203 0.28949 0.30744 Eigenvalues --- 0.31619 0.31886 0.32189 0.32973 0.33333 Eigenvalues --- 0.34754 0.34945 0.35077 0.35841 0.35940 Eigenvalues --- 0.37018 0.40975 0.44368 0.45036 0.47548 Eigenvalues --- 0.55399 0.64727 1.23800 Eigenvectors required to have negative eigenvalues: D73 D76 D72 D75 D74 1 0.36728 -0.36472 0.34263 -0.34238 0.33878 D77 D48 D54 D55 D47 1 -0.33294 -0.22235 0.21880 0.21803 -0.20960 RFO step: Lambda0=1.448517480D-06 Lambda=-1.59399694D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06379253 RMS(Int)= 0.00330951 Iteration 2 RMS(Cart)= 0.00353136 RMS(Int)= 0.00089782 Iteration 3 RMS(Cart)= 0.00000988 RMS(Int)= 0.00089780 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85089 0.00105 0.00000 -0.00007 -0.00008 2.85081 R2 2.51447 0.00864 0.00000 0.00031 0.00053 2.51501 R3 2.05161 -0.00009 0.00000 0.00026 0.00026 2.05187 R4 2.06521 0.00035 0.00000 0.00002 0.00002 2.06523 R5 2.94394 -0.00035 0.00000 -0.00248 -0.00271 2.94123 R6 2.85636 -0.00106 0.00000 -0.00314 -0.00295 2.85340 R7 2.91804 -0.00071 0.00000 -0.00193 -0.00172 2.91633 R8 2.06596 0.00012 0.00000 -0.00011 -0.00011 2.06585 R9 2.94301 -0.00047 0.00000 0.00007 -0.00069 2.94232 R10 2.05270 -0.00015 0.00000 -0.00012 -0.00012 2.05257 R11 2.07679 0.00061 0.00000 -0.00011 -0.00017 2.07661 R12 2.93098 -0.00130 0.00000 0.00053 -0.00138 2.92959 R13 2.69259 -0.00121 0.00000 -0.00212 -0.00231 2.69029 R14 4.52330 0.00028 0.00000 0.01999 0.02054 4.54384 R15 2.07771 -0.00077 0.00000 0.00197 0.00155 2.07927 R16 2.68961 -0.00159 0.00000 0.00066 0.00026 2.68987 R17 4.60612 0.00114 0.00000 -0.16942 -0.16957 4.43655 R18 2.07146 0.00007 0.00000 0.00007 0.00044 2.07189 R19 2.06521 0.00015 0.00000 -0.00045 -0.00045 2.06476 R20 2.94039 0.00083 0.00000 0.00015 0.00073 2.94112 R21 2.07304 -0.00101 0.00000 -0.00050 -0.00040 2.07263 R22 2.06605 -0.00011 0.00000 0.00004 0.00004 2.06609 R23 2.07824 -0.00001 0.00000 -0.00020 -0.00020 2.07804 R24 2.67342 -0.00124 0.00000 -0.00083 0.00014 2.67356 R25 2.67192 -0.00005 0.00000 -0.00126 -0.00041 2.67152 R26 2.08059 -0.00002 0.00000 0.00003 0.00003 2.08062 A1 1.99341 0.00104 0.00000 0.00033 -0.00045 1.99295 A2 2.11907 -0.00035 0.00000 0.00200 0.00233 2.12140 A3 2.17057 -0.00068 0.00000 -0.00207 -0.00174 2.16884 A4 1.96900 0.00004 0.00000 -0.00012 0.00003 1.96903 A5 1.91581 -0.00114 0.00000 -0.01708 -0.01721 1.89860 A6 1.94319 0.00040 0.00000 0.00376 0.00413 1.94732 A7 1.92064 -0.00225 0.00000 -0.00632 -0.00575 1.91489 A8 1.96070 0.00051 0.00000 0.00381 0.00355 1.96425 A9 1.87234 0.00103 0.00000 0.02270 0.02296 1.89531 A10 1.90981 0.00099 0.00000 0.00166 0.00231 1.91211 A11 1.85077 0.00003 0.00000 -0.01733 -0.01902 1.83175 A12 1.94618 -0.00038 0.00000 -0.00561 -0.00539 1.94079 A13 2.00137 -0.00174 0.00000 0.00155 0.00094 2.00230 A14 2.16622 0.00079 0.00000 -0.00085 -0.00063 2.16559 A15 2.11557 0.00095 0.00000 -0.00057 -0.00035 2.11523 A16 1.94568 -0.00043 0.00000 -0.00473 -0.00491 1.94077 A17 1.89900 0.00006 0.00000 -0.00440 -0.00296 1.89603 A18 1.83269 0.00063 0.00000 0.00455 0.00304 1.83573 A19 1.55419 0.00151 0.00000 0.04833 0.04588 1.60008 A20 1.91116 -0.00094 0.00000 0.00014 -0.00036 1.91080 A21 1.89487 0.00038 0.00000 -0.00327 -0.00310 1.89177 A22 1.97468 0.00001 0.00000 -0.00194 -0.00128 1.97340 A23 1.94585 0.00066 0.00000 -0.00133 -0.00206 1.94379 A24 1.84040 0.00004 0.00000 0.00162 0.00118 1.84158 A25 1.89735 -0.00013 0.00000 0.00491 0.00571 1.90307 A26 1.62862 -0.00030 0.00000 -0.00581 -0.00859 1.62003 A27 1.92094 0.00003 0.00000 -0.02181 -0.02231 1.89863 A28 1.90201 -0.00096 0.00000 0.01354 0.01489 1.91689 A29 1.90056 0.00117 0.00000 0.00988 0.00676 1.90732 A30 1.86734 0.00062 0.00000 -0.00071 -0.00148 1.86586 A31 1.93828 -0.00104 0.00000 -0.00590 -0.00342 1.93486 A32 1.93436 0.00015 0.00000 0.00486 0.00521 1.93958 A33 1.54814 -0.00067 0.00000 0.07551 0.07453 1.62267 A34 1.90795 0.00119 0.00000 -0.00130 -0.00331 1.90464 A35 1.89301 -0.00202 0.00000 0.01373 0.01330 1.90631 A36 1.92150 0.00069 0.00000 -0.01360 -0.01289 1.90861 A37 1.93331 0.00056 0.00000 0.00323 0.00477 1.93807 A38 1.94289 -0.00077 0.00000 -0.00442 -0.00426 1.93863 A39 1.86429 0.00028 0.00000 0.00280 0.00272 1.86701 A40 1.65232 -0.00242 0.00000 -0.04946 -0.05157 1.60075 A41 1.90784 -0.00035 0.00000 0.00629 0.00633 1.91417 A42 1.92018 -0.00017 0.00000 -0.00594 -0.00587 1.91431 A43 1.91245 0.00006 0.00000 -0.00090 -0.00090 1.91155 A44 1.90348 0.00046 0.00000 0.00042 0.00024 1.90372 A45 1.91539 0.00013 0.00000 -0.00611 -0.00605 1.90934 A46 1.90446 -0.00013 0.00000 0.00619 0.00623 1.91069 A47 1.92293 -0.00067 0.00000 0.00211 0.00035 1.92328 A48 1.91844 -0.00041 0.00000 0.00381 0.00160 1.92004 D1 -3.10654 -0.00140 0.00000 -0.00555 -0.00573 -3.11227 D2 0.99856 -0.00108 0.00000 0.00264 0.00183 1.00039 D3 0.01787 -0.00061 0.00000 0.01001 0.00987 0.02774 D4 -2.16021 -0.00029 0.00000 0.01821 0.01743 -2.14278 D5 -0.01533 -0.00009 0.00000 0.02892 0.02826 0.01293 D6 3.13322 0.00057 0.00000 0.00915 0.00889 -3.14107 D7 -3.13916 -0.00091 0.00000 0.01278 0.01213 -3.12703 D8 0.00939 -0.00025 0.00000 -0.00700 -0.00724 0.00215 D9 -0.87646 -0.00023 0.00000 -0.08667 -0.08595 -0.96241 D10 -2.98616 -0.00039 0.00000 -0.09818 -0.09793 -3.08409 D11 1.26294 0.00005 0.00000 -0.10188 -0.10156 1.16138 D12 -3.06937 0.00027 0.00000 -0.07662 -0.07634 3.13747 D13 1.10411 0.00011 0.00000 -0.08812 -0.08832 1.01580 D14 -0.92997 0.00055 0.00000 -0.09182 -0.09195 -1.02193 D15 0.99069 0.00064 0.00000 -0.00843 -0.00913 0.98156 D16 -2.15764 0.00000 0.00000 0.01072 0.00963 -2.14801 D17 3.12322 0.00064 0.00000 -0.00819 -0.00784 3.11538 D18 -0.02510 0.00000 0.00000 0.01095 0.01091 -0.01419 D19 -1.01524 0.00119 0.00000 0.00287 0.00387 -1.01137 D20 2.11962 0.00055 0.00000 0.02201 0.02263 2.14224 D21 -0.88268 0.00009 0.00000 -0.05434 -0.05399 -0.93667 D22 -3.01081 -0.00037 0.00000 -0.05074 -0.04931 -3.06012 D23 1.16457 -0.00048 0.00000 -0.05342 -0.05355 1.11102 D24 -3.04508 0.00030 0.00000 -0.05602 -0.05615 -3.10123 D25 1.10998 -0.00017 0.00000 -0.05242 -0.05147 1.05851 D26 -0.99782 -0.00027 0.00000 -0.05510 -0.05571 -1.05353 D27 1.13689 0.00020 0.00000 -0.04024 -0.04018 1.09671 D28 -0.99123 -0.00026 0.00000 -0.03664 -0.03550 -1.02674 D29 -3.09904 -0.00037 0.00000 -0.03932 -0.03974 -3.13878 D30 -3.12618 -0.00122 0.00000 -0.10291 -0.10225 3.05475 D31 -1.08351 -0.00101 0.00000 -0.10832 -0.10829 -1.19180 D32 1.02849 -0.00070 0.00000 -0.08820 -0.08838 0.94011 D33 1.10492 0.00087 0.00000 -0.09798 -0.09696 1.00796 D34 -3.13560 0.00108 0.00000 -0.10339 -0.10300 3.04459 D35 -1.02360 0.00139 0.00000 -0.08326 -0.08309 -1.10669 D36 -0.97251 -0.00013 0.00000 -0.08633 -0.08550 -1.05801 D37 1.07017 0.00008 0.00000 -0.09174 -0.09154 0.97862 D38 -3.10102 0.00039 0.00000 -0.07162 -0.07163 3.11053 D39 1.50134 -0.00026 0.00000 0.06484 0.06322 1.56457 D40 -2.76886 0.00030 0.00000 0.06507 0.06240 -2.70647 D41 -2.20707 -0.00004 0.00000 0.09753 0.09847 -2.10860 D42 -0.10982 0.00023 0.00000 0.09268 0.09306 -0.01676 D43 1.94626 0.00044 0.00000 0.09882 0.09950 2.04576 D44 2.02270 -0.00026 0.00000 0.10250 0.10272 2.12542 D45 -2.16323 0.00001 0.00000 0.09765 0.09730 -2.06593 D46 -0.10716 0.00022 0.00000 0.10379 0.10375 -0.00341 D47 -2.01109 0.00000 0.00000 -0.08226 -0.08204 -2.09313 D48 0.07380 -0.00013 0.00000 -0.08752 -0.08762 -0.01382 D49 0.10200 0.00141 0.00000 -0.10957 -0.10962 -0.00762 D50 0.49589 -0.00019 0.00000 0.06355 0.06473 0.56062 D51 -1.61093 0.00032 0.00000 0.06636 0.06848 -1.54245 D52 2.65081 -0.00002 0.00000 0.06219 0.06478 2.71559 D53 -1.98515 0.00078 0.00000 -0.08392 -0.08335 -2.06850 D54 0.10319 -0.00034 0.00000 -0.08379 -0.08375 0.01944 D55 2.19164 0.00039 0.00000 -0.08196 -0.08258 2.10906 D56 0.07919 0.00063 0.00000 -0.09756 -0.09917 -0.01998 D57 -0.59987 -0.00052 0.00000 0.06804 0.06955 -0.53032 D58 -2.66402 0.00025 0.00000 0.06412 0.06468 -2.59934 D59 1.50610 0.00029 0.00000 0.06210 0.06127 1.56737 D60 -0.10566 0.00179 0.00000 0.11922 0.11886 0.01320 D61 1.97933 0.00040 0.00000 0.13734 0.13617 2.11549 D62 -2.23223 0.00061 0.00000 0.14010 0.13992 -2.09231 D63 -2.22363 0.00164 0.00000 0.14363 0.14432 -2.07931 D64 -0.13864 0.00025 0.00000 0.16175 0.16163 0.02299 D65 1.93299 0.00047 0.00000 0.16451 0.16539 2.09837 D66 1.98639 0.00144 0.00000 0.14517 0.14502 2.13142 D67 -2.21180 0.00005 0.00000 0.16330 0.16233 -2.04947 D68 -0.14018 0.00026 0.00000 0.16605 0.16609 0.02591 D69 0.47496 -0.00006 0.00000 0.08020 0.07962 0.55459 D70 -1.61898 -0.00058 0.00000 0.07118 0.07226 -1.54672 D71 2.54559 -0.00015 0.00000 0.07292 0.07294 2.61853 D72 -2.11284 0.00009 0.00000 0.04248 0.04253 -2.07031 D73 -0.01284 -0.00005 0.00000 0.03930 0.03934 0.02649 D74 2.07253 0.00015 0.00000 0.04344 0.04344 2.11597 D75 2.03122 0.00000 0.00000 0.03673 0.03672 2.06794 D76 -0.06118 0.00025 0.00000 0.03236 0.03239 -0.02879 D77 -2.15331 -0.00011 0.00000 0.03583 0.03588 -2.11743 Item Value Threshold Converged? Maximum Force 0.008644 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.286853 0.001800 NO RMS Displacement 0.063663 0.001200 NO Predicted change in Energy=-8.742339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091444 -0.669183 1.537506 2 6 0 1.100837 -1.277403 0.156997 3 6 0 1.143793 1.302715 0.180647 4 6 0 1.122785 0.661295 1.547434 5 1 0 1.059967 -1.286620 2.430112 6 1 0 1.121928 1.263380 2.451464 7 6 0 -0.101820 -0.728152 -0.658845 8 1 0 -0.052703 -1.113325 -1.686855 9 6 0 -0.072176 0.821711 -0.638918 10 1 0 0.009349 1.234286 -1.655675 11 1 0 1.142869 2.394798 0.230117 12 1 0 1.045144 -2.368718 0.174299 13 6 0 2.385835 0.775343 -0.596198 14 1 0 2.355881 1.169136 -1.618998 15 1 0 3.300388 1.156511 -0.135627 16 6 0 2.366461 -0.780902 -0.600743 17 1 0 2.350302 -1.171571 -1.625470 18 1 0 3.259919 -1.186619 -0.118569 19 6 0 -2.078723 0.078630 0.268510 20 1 0 -2.265790 0.070859 1.352106 21 8 0 -1.361600 -1.084124 -0.099395 22 8 0 -1.317255 1.219115 -0.075037 23 1 0 -3.038528 0.102125 -0.270430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508584 0.000000 3 C 2.394199 2.580583 0.000000 4 C 1.330885 2.385864 1.509956 0.000000 5 H 1.085801 2.273501 3.431002 2.139495 0.000000 6 H 2.138001 3.423536 2.271263 1.086176 2.550841 7 C 2.500263 1.553595 2.526008 2.880606 3.347132 8 H 3.450049 2.181139 3.279697 3.871908 4.268194 9 C 2.883331 2.532927 1.543254 2.496758 3.891754 10 H 3.871761 3.284160 2.159566 3.439181 4.914511 11 H 3.331650 3.673169 1.093203 2.177328 4.289485 12 H 2.179196 1.092872 3.672763 3.327537 2.501969 13 C 2.883539 2.536195 1.557008 2.490674 3.894633 14 H 3.865454 3.273354 2.173873 3.435799 4.909727 15 H 3.318429 3.293568 2.184561 2.796406 4.191825 16 C 2.492039 1.556434 2.539083 2.870770 3.338976 17 H 3.441153 2.179347 3.292387 3.864391 4.257458 18 H 2.777158 2.178488 3.280899 3.279892 3.368318 19 C 3.495645 3.458448 3.448291 3.496398 4.048185 20 H 3.442827 3.818413 3.809861 3.445172 3.750401 21 O 2.978094 2.483282 3.471659 3.454085 3.507620 22 O 3.459451 3.483333 2.475707 2.982847 4.266809 23 H 4.573863 4.384077 4.374551 4.575350 5.100901 6 7 8 9 10 6 H 0.000000 7 C 3.890730 0.000000 8 H 4.914689 1.098897 0.000000 9 C 3.342367 1.550274 2.200663 0.000000 10 H 4.255264 2.203903 2.348638 1.100300 0.000000 11 H 2.492976 3.477401 4.172661 2.169368 2.487543 12 H 4.287599 2.168204 2.499034 3.476860 4.171727 13 C 3.335248 2.907378 3.271554 2.458819 2.642121 14 H 4.254431 3.249906 3.318962 2.641349 2.347723 15 H 3.383807 3.924376 4.336091 3.426308 3.625952 16 C 3.878648 2.469528 2.672546 2.918352 3.275643 17 H 4.905026 2.672805 2.404494 3.288595 3.356951 18 H 4.144703 3.435604 3.665836 3.925176 4.334706 19 C 4.051307 2.327881 3.057608 2.324182 3.065628 20 H 3.755973 3.060247 3.941489 3.056124 3.946716 21 O 4.264454 1.423638 2.057691 2.363452 3.110713 22 O 3.512092 2.368536 3.104404 1.423416 2.063619 23 H 5.105548 3.076440 3.521183 3.074545 3.534155 11 12 13 14 15 11 H 0.000000 12 H 4.764844 0.000000 13 C 2.202360 3.503746 0.000000 14 H 2.528413 4.177362 1.096398 0.000000 15 H 2.514361 4.196358 1.092622 1.758590 0.000000 16 C 3.503223 2.206293 1.556372 2.199909 2.200481 17 H 4.197628 2.525029 2.202530 2.340722 2.922714 18 H 4.174928 2.527520 2.200329 2.935668 2.343541 19 C 3.967967 3.969500 4.600587 4.941417 5.500908 20 H 4.275337 4.277972 5.092131 5.602992 5.862963 21 O 4.299284 2.741806 4.212801 4.605001 5.172609 22 O 2.743640 4.302980 3.765822 3.984752 4.618465 23 H 4.794891 4.793665 5.475679 5.661873 6.427422 16 17 18 19 20 16 C 0.000000 17 H 1.096791 0.000000 18 H 1.093327 1.760222 0.000000 19 C 4.610212 4.976588 5.500162 0.000000 20 H 5.098712 5.631865 5.854707 1.099652 0.000000 21 O 3.773822 4.014320 4.622695 1.414785 2.063590 22 O 4.224476 4.644373 5.171071 1.413705 2.062752 23 H 5.486597 5.700695 6.430735 1.101015 1.797421 21 22 23 21 O 0.000000 22 O 2.303795 0.000000 23 H 2.061196 2.061219 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711234 -0.682552 1.483817 2 6 0 0.754670 -1.290909 0.104020 3 6 0 0.740521 1.289538 0.126542 4 6 0 0.713159 0.648298 1.493301 5 1 0 0.679979 -1.300213 2.376275 6 1 0 0.685526 1.250539 2.396805 7 6 0 -0.447423 -0.768537 -0.730102 8 1 0 -0.374460 -1.152902 -1.756997 9 6 0 -0.452169 0.781610 -0.710794 10 1 0 -0.364520 1.195517 -1.726501 11 1 0 0.714842 2.381354 0.175245 12 1 0 0.722735 -2.383178 0.121235 13 6 0 2.005352 0.789339 -0.631270 14 1 0 1.982065 1.182014 -1.654673 15 1 0 2.904303 1.190696 -0.157328 16 6 0 2.020275 -0.766957 -0.635038 17 1 0 2.028056 -1.158251 -1.659625 18 1 0 2.915118 -1.152750 -0.139272 19 6 0 -2.455253 -0.005107 0.167018 20 1 0 -2.658309 -0.016605 1.247698 21 8 0 -1.707306 -1.151936 -0.189320 22 8 0 -1.713990 1.151730 -0.165879 23 1 0 -3.407165 -0.002923 -0.386238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0479155 1.1446273 1.0425232 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3093002040 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.22D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999599 0.027989 -0.002408 0.003655 Ang= 3.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601314200 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0092 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 -0.001006273 -0.007381598 -0.001322236 2 6 -0.003172301 -0.001764032 -0.003966332 3 6 0.002695292 0.001196147 0.000398743 4 6 -0.001976540 0.008985479 0.000858138 5 1 0.000232759 0.000039807 -0.000107615 6 1 -0.000093168 -0.000140913 -0.000099516 7 6 -0.001256436 0.002116867 0.001749257 8 1 0.000067039 -0.000914624 0.000791743 9 6 -0.001545016 -0.000659664 -0.001149484 10 1 -0.001942525 0.000001950 0.000940959 11 1 0.000596564 0.000129757 0.000071402 12 1 0.001562488 -0.000468642 0.000488646 13 6 0.000313353 -0.000012561 -0.000096492 14 1 0.001028254 -0.000267446 -0.000326221 15 1 0.000046371 0.000049513 0.000471610 16 6 0.000254121 -0.000407458 0.000959367 17 1 0.000581348 0.000428540 0.000129557 18 1 0.000017793 0.000173918 -0.000104319 19 6 0.001169433 -0.000492604 -0.000528592 20 1 0.000213517 -0.000054842 0.000126241 21 8 0.000857606 0.000149536 0.000742566 22 8 0.001307940 -0.000748334 -0.000044520 23 1 0.000048382 0.000041205 0.000017098 ------------------------------------------------------------------- Cartesian Forces: Max 0.008985479 RMS 0.001752872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008644928 RMS 0.001154244 Search for a saddle point. Step number 46 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 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00485 0.00189 0.00480 0.01223 0.01498 Eigenvalues --- 0.01576 0.02409 0.02795 0.02963 0.03287 Eigenvalues --- 0.03872 0.04055 0.04276 0.04572 0.04728 Eigenvalues --- 0.05336 0.05677 0.06530 0.06852 0.07851 Eigenvalues --- 0.07975 0.08612 0.08914 0.09333 0.09533 Eigenvalues --- 0.10057 0.10861 0.11063 0.11757 0.12381 Eigenvalues --- 0.13121 0.14408 0.14698 0.16905 0.17773 Eigenvalues --- 0.18326 0.20978 0.22324 0.22964 0.24997 Eigenvalues --- 0.25568 0.26600 0.28186 0.28810 0.30811 Eigenvalues --- 0.31619 0.32040 0.32259 0.33012 0.33498 Eigenvalues --- 0.34758 0.34946 0.35076 0.35842 0.35934 Eigenvalues --- 0.36912 0.41163 0.44343 0.45143 0.47575 Eigenvalues --- 0.55725 0.64982 1.24023 Eigenvectors required to have negative eigenvalues: D76 D73 D75 D77 D72 1 0.36721 -0.35678 0.34452 0.34033 -0.33098 D74 D54 D55 D53 D48 1 -0.32684 -0.23140 -0.23007 -0.20687 0.20429 RFO step: Lambda0=6.959334045D-05 Lambda=-6.62971375D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02367861 RMS(Int)= 0.00046152 Iteration 2 RMS(Cart)= 0.00059305 RMS(Int)= 0.00011788 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00011788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85081 0.00094 0.00000 0.00284 0.00282 2.85363 R2 2.51501 0.00864 0.00000 0.01628 0.01627 2.53127 R3 2.05187 -0.00012 0.00000 -0.00023 -0.00023 2.05163 R4 2.06523 0.00040 0.00000 0.00079 0.00079 2.06601 R5 2.94123 0.00012 0.00000 0.00075 0.00067 2.94191 R6 2.85340 -0.00109 0.00000 -0.00196 -0.00196 2.85144 R7 2.91633 -0.00178 0.00000 0.00867 0.00870 2.92502 R8 2.06585 0.00013 0.00000 0.00037 0.00037 2.06622 R9 2.94232 -0.00046 0.00000 -0.00494 -0.00496 2.93736 R10 2.05257 -0.00016 0.00000 -0.00097 -0.00097 2.05161 R11 2.07661 0.00051 0.00000 0.00117 0.00119 2.07781 R12 2.92959 -0.00113 0.00000 0.00037 0.00024 2.92984 R13 2.69029 -0.00133 0.00000 -0.00141 -0.00132 2.68897 R14 4.54384 0.00005 0.00000 0.02341 0.02351 4.56735 R15 2.07927 -0.00077 0.00000 -0.00436 -0.00440 2.07486 R16 2.68987 -0.00187 0.00000 -0.00302 -0.00316 2.68671 R17 4.43655 0.00229 0.00000 0.05934 0.05929 4.49584 R18 2.07189 0.00017 0.00000 -0.00135 -0.00131 2.07058 R19 2.06476 0.00026 0.00000 0.00107 0.00107 2.06583 R20 2.94112 0.00096 0.00000 -0.00082 -0.00079 2.94033 R21 2.07263 -0.00120 0.00000 0.00009 0.00007 2.07270 R22 2.06609 -0.00010 0.00000 -0.00041 -0.00041 2.06568 R23 2.07804 0.00009 0.00000 0.00067 0.00067 2.07871 R24 2.67356 -0.00092 0.00000 -0.00365 -0.00350 2.67006 R25 2.67152 -0.00024 0.00000 -0.00105 -0.00104 2.67047 R26 2.08062 -0.00005 0.00000 -0.00099 -0.00099 2.07963 A1 1.99295 0.00121 0.00000 0.00599 0.00591 1.99886 A2 2.12140 -0.00063 0.00000 -0.00009 -0.00005 2.12134 A3 2.16884 -0.00058 0.00000 -0.00590 -0.00587 2.16297 A4 1.96903 0.00015 0.00000 -0.00316 -0.00318 1.96585 A5 1.89860 -0.00100 0.00000 -0.00155 -0.00155 1.89705 A6 1.94732 0.00013 0.00000 -0.00622 -0.00624 1.94108 A7 1.91489 -0.00305 0.00000 -0.00828 -0.00833 1.90656 A8 1.96425 0.00054 0.00000 0.00371 0.00368 1.96793 A9 1.89531 0.00117 0.00000 0.00310 0.00325 1.89855 A10 1.91211 0.00119 0.00000 0.00041 0.00055 1.91267 A11 1.83175 0.00048 0.00000 0.00243 0.00227 1.83402 A12 1.94079 -0.00039 0.00000 -0.00163 -0.00168 1.93912 A13 2.00230 -0.00188 0.00000 -0.00531 -0.00544 1.99686 A14 2.16559 0.00088 0.00000 -0.00095 -0.00097 2.16462 A15 2.11523 0.00101 0.00000 0.00647 0.00645 2.12168 A16 1.94077 -0.00050 0.00000 0.00290 0.00299 1.94376 A17 1.89603 0.00009 0.00000 -0.00055 -0.00041 1.89562 A18 1.83573 0.00051 0.00000 0.00084 0.00057 1.83630 A19 1.60008 0.00131 0.00000 -0.01132 -0.01148 1.58860 A20 1.91080 -0.00142 0.00000 0.00169 0.00162 1.91242 A21 1.89177 0.00059 0.00000 0.00425 0.00428 1.89605 A22 1.97340 -0.00056 0.00000 0.00747 0.00761 1.98101 A23 1.94379 0.00091 0.00000 0.00100 0.00096 1.94475 A24 1.84158 0.00021 0.00000 -0.00204 -0.00224 1.83933 A25 1.90307 0.00028 0.00000 -0.01255 -0.01246 1.89061 A26 1.62003 -0.00047 0.00000 0.00015 -0.00008 1.61995 A27 1.89863 0.00003 0.00000 0.01199 0.01188 1.91052 A28 1.91689 -0.00108 0.00000 -0.00945 -0.00934 1.90755 A29 1.90732 0.00118 0.00000 0.00180 0.00162 1.90894 A30 1.86586 0.00087 0.00000 0.00086 0.00082 1.86668 A31 1.93486 -0.00124 0.00000 -0.00046 -0.00032 1.93454 A32 1.93958 0.00019 0.00000 -0.00453 -0.00453 1.93504 A33 1.62267 -0.00105 0.00000 -0.02493 -0.02497 1.59769 A34 1.90464 0.00096 0.00000 0.00565 0.00561 1.91025 A35 1.90631 -0.00246 0.00000 -0.00277 -0.00283 1.90348 A36 1.90861 0.00128 0.00000 0.00268 0.00265 1.91126 A37 1.93807 0.00097 0.00000 -0.00357 -0.00353 1.93455 A38 1.93863 -0.00096 0.00000 -0.00043 -0.00041 1.93822 A39 1.86701 0.00016 0.00000 -0.00170 -0.00166 1.86535 A40 1.60075 -0.00288 0.00000 0.00373 0.00346 1.60421 A41 1.91417 -0.00041 0.00000 -0.00108 -0.00099 1.91318 A42 1.91431 -0.00024 0.00000 0.00384 0.00389 1.91820 A43 1.91155 0.00013 0.00000 0.00066 0.00066 1.91221 A44 1.90372 0.00053 0.00000 0.00006 -0.00022 1.90350 A45 1.90934 0.00007 0.00000 0.00151 0.00157 1.91091 A46 1.91069 -0.00009 0.00000 -0.00501 -0.00492 1.90576 A47 1.92328 -0.00075 0.00000 -0.00093 -0.00120 1.92208 A48 1.92004 -0.00049 0.00000 0.00058 -0.00022 1.91982 D1 -3.11227 -0.00182 0.00000 -0.00937 -0.00932 -3.12159 D2 1.00039 -0.00135 0.00000 0.00202 0.00204 1.00243 D3 0.02774 -0.00074 0.00000 -0.01197 -0.01201 0.01573 D4 -2.14278 -0.00028 0.00000 -0.00059 -0.00065 -2.14343 D5 0.01293 0.00011 0.00000 -0.01927 -0.01935 -0.00642 D6 -3.14107 0.00073 0.00000 0.00055 0.00039 -3.14069 D7 -3.12703 -0.00100 0.00000 -0.01659 -0.01660 3.13956 D8 0.00215 -0.00038 0.00000 0.00323 0.00314 0.00529 D9 -0.96241 -0.00006 0.00000 0.02045 0.02047 -0.94195 D10 -3.08409 -0.00032 0.00000 0.02303 0.02307 -3.06102 D11 1.16138 0.00016 0.00000 0.02514 0.02518 1.18655 D12 3.13747 0.00038 0.00000 0.02992 0.02990 -3.11581 D13 1.01580 0.00012 0.00000 0.03250 0.03251 1.04830 D14 -1.02193 0.00060 0.00000 0.03461 0.03461 -0.98731 D15 0.98156 0.00074 0.00000 0.01317 0.01301 0.99457 D16 -2.14801 0.00014 0.00000 -0.00597 -0.00614 -2.15415 D17 3.11538 0.00044 0.00000 0.01030 0.01025 3.12563 D18 -0.01419 -0.00015 0.00000 -0.00883 -0.00889 -0.02309 D19 -1.01137 0.00115 0.00000 0.01298 0.01297 -0.99840 D20 2.14224 0.00055 0.00000 -0.00616 -0.00617 2.13607 D21 -0.93667 0.00014 0.00000 0.01209 0.01215 -0.92452 D22 -3.06012 -0.00047 0.00000 0.00720 0.00730 -3.05281 D23 1.11102 -0.00088 0.00000 0.01527 0.01516 1.12618 D24 -3.10123 0.00071 0.00000 0.01270 0.01274 -3.08849 D25 1.05851 0.00010 0.00000 0.00781 0.00789 1.06640 D26 -1.05353 -0.00031 0.00000 0.01588 0.01575 -1.03779 D27 1.09671 0.00030 0.00000 0.01305 0.01316 1.10987 D28 -1.02674 -0.00031 0.00000 0.00816 0.00831 -1.01842 D29 -3.13878 -0.00072 0.00000 0.01624 0.01617 -3.12261 D30 3.05475 -0.00156 0.00000 0.02195 0.02202 3.07678 D31 -1.19180 -0.00110 0.00000 0.02456 0.02452 -1.16728 D32 0.94011 -0.00079 0.00000 0.01405 0.01402 0.95413 D33 1.00796 0.00116 0.00000 0.02880 0.02895 1.03691 D34 3.04459 0.00163 0.00000 0.03141 0.03145 3.07604 D35 -1.10669 0.00194 0.00000 0.02090 0.02095 -1.08574 D36 -1.05801 -0.00033 0.00000 0.02773 0.02783 -1.03018 D37 0.97862 0.00013 0.00000 0.03034 0.03032 1.00895 D38 3.11053 0.00044 0.00000 0.01983 0.01983 3.13035 D39 1.56457 0.00018 0.00000 -0.02178 -0.02189 1.54267 D40 -2.70647 0.00057 0.00000 -0.01948 -0.01978 -2.72624 D41 -2.10860 -0.00089 0.00000 -0.02679 -0.02671 -2.13530 D42 -0.01676 -0.00051 0.00000 -0.01975 -0.01968 -0.03645 D43 2.04576 0.00043 0.00000 -0.03544 -0.03537 2.01039 D44 2.12542 -0.00103 0.00000 -0.02809 -0.02807 2.09735 D45 -2.06593 -0.00065 0.00000 -0.02106 -0.02105 -2.08698 D46 -0.00341 0.00029 0.00000 -0.03674 -0.03673 -0.04014 D47 -2.09313 0.00018 0.00000 0.00074 0.00072 -2.09241 D48 -0.01382 -0.00009 0.00000 0.00430 0.00431 -0.00951 D49 -0.00762 0.00177 0.00000 0.03473 0.03468 0.02706 D50 0.56062 -0.00042 0.00000 -0.01784 -0.01774 0.54288 D51 -1.54245 0.00040 0.00000 -0.02332 -0.02314 -1.56559 D52 2.71559 -0.00055 0.00000 -0.01382 -0.01351 2.70208 D53 -2.06850 0.00152 0.00000 0.05141 0.05149 -2.01701 D54 0.01944 -0.00040 0.00000 0.05636 0.05631 0.07575 D55 2.10906 0.00094 0.00000 0.04991 0.04986 2.15892 D56 -0.01998 0.00103 0.00000 0.02772 0.02752 0.00754 D57 -0.53032 -0.00055 0.00000 -0.02305 -0.02298 -0.55330 D58 -2.59934 0.00023 0.00000 -0.01872 -0.01871 -2.61805 D59 1.56737 0.00017 0.00000 -0.01346 -0.01351 1.55386 D60 0.01320 0.00200 0.00000 -0.02075 -0.02084 -0.00764 D61 2.11549 0.00018 0.00000 -0.02276 -0.02293 2.09256 D62 -2.09231 0.00039 0.00000 -0.02750 -0.02757 -2.11988 D63 -2.07931 0.00197 0.00000 -0.03646 -0.03643 -2.11573 D64 0.02299 0.00015 0.00000 -0.03847 -0.03852 -0.01553 D65 2.09837 0.00036 0.00000 -0.04321 -0.04316 2.05521 D66 2.13142 0.00156 0.00000 -0.03430 -0.03433 2.09709 D67 -2.04947 -0.00026 0.00000 -0.03631 -0.03642 -2.08589 D68 0.02591 -0.00005 0.00000 -0.04106 -0.04106 -0.01515 D69 0.55459 -0.00108 0.00000 -0.02197 -0.02189 0.53270 D70 -1.54672 -0.00128 0.00000 -0.02495 -0.02481 -1.57153 D71 2.61853 -0.00078 0.00000 -0.02123 -0.02118 2.59734 D72 -2.07031 0.00006 0.00000 0.02648 0.02649 -2.04382 D73 0.02649 -0.00015 0.00000 0.03056 0.03052 0.05701 D74 2.11597 0.00011 0.00000 0.02540 0.02533 2.14130 D75 2.06794 0.00003 0.00000 -0.05483 -0.05489 2.01304 D76 -0.02879 0.00035 0.00000 -0.05589 -0.05591 -0.08470 D77 -2.11743 -0.00001 0.00000 -0.05476 -0.05474 -2.17218 Item Value Threshold Converged? Maximum Force 0.008645 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 0.096876 0.001800 NO RMS Displacement 0.023747 0.001200 NO Predicted change in Energy=-3.122968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080780 -0.676046 1.524653 2 6 0 1.101675 -1.285543 0.143200 3 6 0 1.139123 1.303961 0.176345 4 6 0 1.095585 0.663255 1.541789 5 1 0 1.051886 -1.293222 2.417374 6 1 0 1.084890 1.259317 2.449126 7 6 0 -0.106850 -0.736376 -0.655611 8 1 0 -0.072415 -1.138130 -1.678534 9 6 0 -0.070327 0.813597 -0.655900 10 1 0 0.020084 1.212470 -1.674854 11 1 0 1.134271 2.396418 0.221465 12 1 0 1.068695 -2.378119 0.164805 13 6 0 2.390874 0.780714 -0.582234 14 1 0 2.397859 1.187649 -1.599546 15 1 0 3.293358 1.147325 -0.086067 16 6 0 2.365731 -0.774818 -0.608410 17 1 0 2.344194 -1.147452 -1.639771 18 1 0 3.261729 -1.189949 -0.139646 19 6 0 -2.067231 0.089362 0.282392 20 1 0 -2.216115 0.112820 1.372026 21 8 0 -1.359424 -1.080231 -0.074597 22 8 0 -1.325412 1.220590 -0.126302 23 1 0 -3.044651 0.095695 -0.223269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510078 0.000000 3 C 2.396197 2.589987 0.000000 4 C 1.339492 2.398730 1.508918 0.000000 5 H 1.085677 2.274733 3.431499 2.143914 0.000000 6 H 2.144830 3.434224 2.273866 1.085663 2.552951 7 C 2.483476 1.549263 2.531318 2.869387 3.331063 8 H 3.435664 2.172311 3.297304 3.870361 4.250244 9 C 2.880780 2.533484 1.547856 2.492347 3.891409 10 H 3.863730 3.273413 2.165076 3.435859 4.908100 11 H 3.337842 3.682937 1.093399 2.179129 4.294444 12 H 2.178621 1.093287 3.682772 3.338678 2.500271 13 C 2.877059 2.541201 1.554385 2.490591 3.884810 14 H 3.868937 3.291494 2.179847 3.440769 4.909381 15 H 3.288555 3.282511 2.175804 2.777488 4.153033 16 C 2.492150 1.556790 2.538056 2.881784 3.339207 17 H 3.439770 2.177592 3.280229 3.867817 4.260486 18 H 2.791152 2.180590 3.290121 3.309648 3.381187 19 C 3.469731 3.457124 3.430335 3.452367 4.024745 20 H 3.393393 3.804361 3.755807 3.361422 3.708037 21 O 2.945430 2.479233 3.462669 3.417531 3.474147 22 O 3.480321 3.499156 2.484447 2.992386 4.294309 23 H 4.546426 4.385674 4.373049 4.536420 5.067909 6 7 8 9 10 6 H 0.000000 7 C 3.878457 0.000000 8 H 4.911689 1.099529 0.000000 9 C 3.342811 1.550404 2.203412 0.000000 10 H 4.259485 2.202946 2.352423 1.097971 0.000000 11 H 2.501582 3.481959 4.190360 2.173970 2.497833 12 H 4.295268 2.179520 2.497520 3.486830 4.168485 13 C 3.335236 2.923281 3.309325 2.462524 2.645918 14 H 4.256850 3.296430 3.393780 2.668768 2.379097 15 H 3.364086 3.928628 4.368946 3.427895 3.639067 16 C 3.889317 2.473330 2.687325 2.908556 3.254025 17 H 4.908917 2.673045 2.416938 3.262457 3.312394 18 H 4.176036 3.437917 3.672517 3.922157 4.317030 19 C 3.999925 2.324820 3.054711 2.322183 3.073933 20 H 3.656670 3.046546 3.932715 3.034465 3.936152 21 O 4.221059 1.422939 2.057270 2.363529 3.117747 22 O 3.527589 2.365329 3.089173 1.421744 2.051448 23 H 5.054585 3.083819 3.531899 3.090171 3.570278 11 12 13 14 15 11 H 0.000000 12 H 4.775323 0.000000 13 C 2.198973 3.504918 0.000000 14 H 2.524650 4.194558 1.095705 0.000000 15 H 2.513258 4.176220 1.093189 1.759024 0.000000 16 C 3.501703 2.202439 1.555955 2.198786 2.197264 17 H 4.181761 2.529414 2.199633 2.336064 2.929319 18 H 4.185512 2.512735 2.199496 2.920711 2.338102 19 C 3.946623 3.992032 4.593501 4.968395 5.476400 20 H 4.214700 4.295595 5.048719 5.592339 5.792281 21 O 4.288736 2.763619 4.217292 4.646066 5.158538 22 O 2.748372 4.332113 3.769901 4.004283 4.619526 23 H 4.791086 4.815597 5.490268 5.719040 6.426127 16 17 18 19 20 16 C 0.000000 17 H 1.096825 0.000000 18 H 1.093108 1.758992 0.000000 19 C 4.603421 4.968409 5.496596 0.000000 20 H 5.069846 5.608531 5.830020 1.100008 0.000000 21 O 3.775581 4.021328 4.622913 1.412933 2.061555 22 O 4.223579 4.622145 5.181963 1.413154 2.065307 23 H 5.493483 5.708900 6.436638 1.100493 1.797702 21 22 23 21 O 0.000000 22 O 2.301654 0.000000 23 H 2.060315 2.056836 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700129 -0.720504 1.461587 2 6 0 0.761460 -1.298772 0.067965 3 6 0 0.734038 1.289518 0.157584 4 6 0 0.681386 0.618058 1.507845 5 1 0 0.670195 -1.357692 2.340103 6 1 0 0.639275 1.193577 2.427448 7 6 0 -0.445471 -0.761822 -0.741490 8 1 0 -0.382334 -1.140016 -1.771998 9 6 0 -0.447414 0.788212 -0.707702 10 1 0 -0.348263 1.211492 -1.715940 11 1 0 0.701258 2.380274 0.226126 12 1 0 0.755205 -2.392039 0.065404 13 6 0 2.012082 0.813789 -0.588338 14 1 0 2.027616 1.243056 -1.596335 15 1 0 2.895944 1.191312 -0.067449 16 6 0 2.026022 -0.740940 -0.648485 17 1 0 2.032646 -1.091210 -1.687856 18 1 0 2.923299 -1.144293 -0.171951 19 6 0 -2.442600 -0.005006 0.176928 20 1 0 -2.611970 -0.009165 1.263811 21 8 0 -1.699569 -1.148841 -0.191754 22 8 0 -1.721707 1.152706 -0.193234 23 1 0 -3.410443 -0.011406 -0.346831 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0479113 1.1482102 1.0438341 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.5346239568 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.34D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009452 0.002429 -0.001427 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=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601631361 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0092 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 -0.000229907 0.001133523 0.000308260 2 6 -0.000826371 0.001132150 0.000431456 3 6 -0.001199974 0.000960334 -0.000965469 4 6 0.000159540 -0.001575576 -0.000214311 5 1 -0.000148682 -0.000058943 -0.000013444 6 1 -0.000287683 -0.000015521 0.000011082 7 6 -0.000592392 0.000027944 -0.001621606 8 1 -0.000527513 -0.000040528 0.000503938 9 6 -0.000546615 -0.000438958 -0.000665755 10 1 -0.000768623 0.000225751 -0.000190257 11 1 0.000252739 -0.000014623 0.000218516 12 1 0.000096246 0.000081366 -0.000114137 13 6 0.001825806 -0.000775941 0.001409829 14 1 0.000254265 0.000178821 -0.000392337 15 1 0.000130581 0.000028311 -0.000124588 16 6 -0.000100077 -0.000413687 -0.000209831 17 1 0.000588107 0.000191890 0.000015946 18 1 -0.000102121 -0.000021683 0.000152522 19 6 0.000393146 -0.000006990 0.000520090 20 1 0.000150007 0.000007242 0.000135719 21 8 0.000939738 -0.000525649 0.000149927 22 8 0.000607081 -0.000058491 0.000576060 23 1 -0.000067297 -0.000020744 0.000078390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825806 RMS 0.000590032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673528 RMS 0.000409619 Search for a saddle point. Step number 47 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 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00530 0.00171 0.00457 0.01162 0.01514 Eigenvalues --- 0.01576 0.02340 0.02748 0.02969 0.03300 Eigenvalues --- 0.03878 0.04058 0.04275 0.04552 0.04679 Eigenvalues --- 0.05330 0.05684 0.06529 0.06761 0.07833 Eigenvalues --- 0.07973 0.08609 0.08889 0.09314 0.09545 Eigenvalues --- 0.10040 0.10802 0.11065 0.11772 0.12367 Eigenvalues --- 0.13099 0.14379 0.14703 0.16768 0.17724 Eigenvalues --- 0.18263 0.20954 0.22258 0.22911 0.24970 Eigenvalues --- 0.25526 0.26571 0.28193 0.28866 0.30838 Eigenvalues --- 0.31621 0.31998 0.32225 0.33004 0.33428 Eigenvalues --- 0.34759 0.34945 0.35076 0.35842 0.35936 Eigenvalues --- 0.36934 0.41155 0.44412 0.45142 0.47576 Eigenvalues --- 0.56005 0.64952 1.23762 Eigenvectors required to have negative eigenvalues: D76 D73 D75 D77 D72 1 -0.37459 0.35971 -0.35373 -0.34780 0.33387 D74 D54 D55 D53 D48 1 0.32821 0.23935 0.22856 0.21612 -0.20241 RFO step: Lambda0=2.848687070D-05 Lambda=-1.39928214D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01224534 RMS(Int)= 0.00016354 Iteration 2 RMS(Cart)= 0.00017679 RMS(Int)= 0.00005442 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85363 -0.00037 0.00000 -0.00084 -0.00085 2.85279 R2 2.53127 -0.00167 0.00000 -0.00190 -0.00190 2.52938 R3 2.05163 0.00003 0.00000 -0.00004 -0.00004 2.05159 R4 2.06601 -0.00009 0.00000 -0.00021 -0.00021 2.06580 R5 2.94191 0.00043 0.00000 0.00002 0.00002 2.94192 R6 2.85144 0.00019 0.00000 0.00129 0.00130 2.85274 R7 2.92502 -0.00059 0.00000 0.00526 0.00531 2.93034 R8 2.06622 -0.00001 0.00000 0.00020 0.00020 2.06643 R9 2.93736 0.00021 0.00000 -0.00265 -0.00274 2.93462 R10 2.05161 0.00000 0.00000 -0.00010 -0.00010 2.05151 R11 2.07781 -0.00064 0.00000 0.00014 0.00016 2.07797 R12 2.92984 0.00010 0.00000 0.00080 0.00079 2.93063 R13 2.68897 -0.00076 0.00000 0.00088 0.00085 2.68981 R14 4.56735 0.00028 0.00000 0.04937 0.04937 4.61672 R15 2.07486 0.00019 0.00000 -0.00136 -0.00138 2.07349 R16 2.68671 -0.00052 0.00000 0.00094 0.00097 2.68767 R17 4.49584 0.00121 0.00000 0.05104 0.05107 4.54691 R18 2.07058 0.00053 0.00000 0.00155 0.00157 2.07215 R19 2.06583 0.00006 0.00000 0.00035 0.00035 2.06618 R20 2.94033 -0.00023 0.00000 -0.00157 -0.00158 2.93875 R21 2.07270 0.00009 0.00000 -0.00373 -0.00375 2.06895 R22 2.06568 -0.00001 0.00000 0.00038 0.00038 2.06606 R23 2.07871 0.00011 0.00000 -0.00040 -0.00040 2.07832 R24 2.67006 0.00023 0.00000 0.00067 0.00066 2.67071 R25 2.67047 0.00023 0.00000 0.00186 0.00188 2.67236 R26 2.07963 0.00002 0.00000 0.00066 0.00066 2.08029 A1 1.99886 -0.00038 0.00000 -0.00158 -0.00163 1.99723 A2 2.12134 0.00013 0.00000 0.00061 0.00062 2.12197 A3 2.16297 0.00025 0.00000 0.00094 0.00096 2.16393 A4 1.96585 -0.00017 0.00000 0.00011 0.00012 1.96598 A5 1.89705 0.00053 0.00000 0.00369 0.00372 1.90077 A6 1.94108 -0.00031 0.00000 -0.00204 -0.00204 1.93904 A7 1.90656 -0.00076 0.00000 -0.00329 -0.00328 1.90327 A8 1.96793 -0.00015 0.00000 -0.00304 -0.00305 1.96488 A9 1.89855 0.00021 0.00000 -0.00232 -0.00228 1.89628 A10 1.91267 0.00039 0.00000 0.00444 0.00449 1.91715 A11 1.83402 0.00023 0.00000 0.00707 0.00700 1.84102 A12 1.93912 0.00008 0.00000 -0.00223 -0.00228 1.93683 A13 1.99686 0.00028 0.00000 -0.00048 -0.00051 1.99636 A14 2.16462 -0.00016 0.00000 0.00081 0.00083 2.16545 A15 2.12168 -0.00011 0.00000 -0.00034 -0.00033 2.12135 A16 1.94376 0.00003 0.00000 0.00178 0.00186 1.94562 A17 1.89562 0.00048 0.00000 0.00247 0.00252 1.89814 A18 1.83630 0.00015 0.00000 0.00192 0.00176 1.83806 A19 1.58860 -0.00080 0.00000 -0.01787 -0.01787 1.57073 A20 1.91242 0.00029 0.00000 0.00197 0.00200 1.91442 A21 1.89605 0.00026 0.00000 0.00537 0.00538 1.90143 A22 1.98101 -0.00129 0.00000 -0.00552 -0.00552 1.97549 A23 1.94475 -0.00029 0.00000 -0.00322 -0.00326 1.94148 A24 1.83933 0.00024 0.00000 -0.00128 -0.00133 1.83800 A25 1.89061 0.00079 0.00000 0.00227 0.00233 1.89294 A26 1.61995 -0.00043 0.00000 -0.00437 -0.00452 1.61542 A27 1.91052 -0.00022 0.00000 0.00039 0.00031 1.91083 A28 1.90755 0.00022 0.00000 -0.00073 -0.00066 1.90689 A29 1.90894 -0.00037 0.00000 -0.00145 -0.00154 1.90739 A30 1.86668 0.00015 0.00000 -0.00196 -0.00198 1.86470 A31 1.93454 0.00003 0.00000 0.00530 0.00542 1.93995 A32 1.93504 0.00021 0.00000 -0.00158 -0.00158 1.93346 A33 1.59769 -0.00012 0.00000 -0.01326 -0.01334 1.58436 A34 1.91025 -0.00036 0.00000 -0.00029 -0.00034 1.90991 A35 1.90348 0.00024 0.00000 0.00496 0.00495 1.90843 A36 1.91126 0.00022 0.00000 -0.00028 -0.00025 1.91101 A37 1.93455 -0.00011 0.00000 0.00091 0.00091 1.93546 A38 1.93822 0.00007 0.00000 -0.00163 -0.00161 1.93661 A39 1.86535 -0.00005 0.00000 -0.00361 -0.00360 1.86175 A40 1.60421 -0.00002 0.00000 -0.00022 -0.00031 1.60390 A41 1.91318 -0.00005 0.00000 -0.00265 -0.00261 1.91056 A42 1.91820 -0.00006 0.00000 -0.00032 -0.00027 1.91793 A43 1.91221 0.00004 0.00000 -0.00001 -0.00001 1.91220 A44 1.90350 0.00024 0.00000 0.00141 0.00126 1.90475 A45 1.91091 -0.00011 0.00000 0.00205 0.00209 1.91301 A46 1.90576 -0.00007 0.00000 -0.00046 -0.00044 1.90533 A47 1.92208 -0.00023 0.00000 -0.00111 -0.00140 1.92068 A48 1.91982 -0.00041 0.00000 0.00061 0.00046 1.92028 D1 -3.12159 0.00004 0.00000 0.00217 0.00217 -3.11942 D2 1.00243 0.00017 0.00000 0.00202 0.00200 1.00443 D3 0.01573 -0.00011 0.00000 -0.00521 -0.00521 0.01052 D4 -2.14343 0.00001 0.00000 -0.00536 -0.00539 -2.14882 D5 -0.00642 0.00011 0.00000 -0.00639 -0.00642 -0.01284 D6 -3.14069 -0.00027 0.00000 -0.00524 -0.00525 3.13725 D7 3.13956 0.00027 0.00000 0.00119 0.00117 3.14073 D8 0.00529 -0.00011 0.00000 0.00234 0.00234 0.00763 D9 -0.94195 -0.00021 0.00000 0.01193 0.01195 -0.93000 D10 -3.06102 0.00000 0.00000 0.00789 0.00793 -3.05308 D11 1.18655 -0.00021 0.00000 0.00956 0.00958 1.19614 D12 -3.11581 -0.00016 0.00000 0.01056 0.01056 -3.10526 D13 1.04830 0.00005 0.00000 0.00653 0.00654 1.05484 D14 -0.98731 -0.00016 0.00000 0.00819 0.00819 -0.97912 D15 0.99457 -0.00030 0.00000 0.00497 0.00493 0.99950 D16 -2.15415 0.00008 0.00000 0.00385 0.00380 -2.15034 D17 3.12563 -0.00044 0.00000 0.00624 0.00627 3.13190 D18 -0.02309 -0.00007 0.00000 0.00512 0.00514 -0.01795 D19 -0.99840 -0.00028 0.00000 -0.00042 -0.00040 -0.99879 D20 2.13607 0.00010 0.00000 -0.00154 -0.00153 2.13455 D21 -0.92452 -0.00056 0.00000 0.00589 0.00594 -0.91858 D22 -3.05281 -0.00054 0.00000 0.00524 0.00531 -3.04750 D23 1.12618 -0.00088 0.00000 0.00215 0.00216 1.12834 D24 -3.08849 -0.00013 0.00000 0.00894 0.00899 -3.07951 D25 1.06640 -0.00011 0.00000 0.00829 0.00836 1.07476 D26 -1.03779 -0.00046 0.00000 0.00520 0.00520 -1.03258 D27 1.10987 -0.00056 0.00000 0.00534 0.00540 1.11526 D28 -1.01842 -0.00054 0.00000 0.00469 0.00477 -1.01366 D29 -3.12261 -0.00089 0.00000 0.00160 0.00162 -3.12100 D30 3.07678 -0.00044 0.00000 0.02048 0.02053 3.09730 D31 -1.16728 -0.00026 0.00000 0.01792 0.01794 -1.14934 D32 0.95413 -0.00010 0.00000 0.01461 0.01462 0.96875 D33 1.03691 0.00023 0.00000 0.02172 0.02179 1.05870 D34 3.07604 0.00040 0.00000 0.01917 0.01921 3.09524 D35 -1.08574 0.00057 0.00000 0.01585 0.01589 -1.06985 D36 -1.03018 -0.00042 0.00000 0.01346 0.01353 -1.01665 D37 1.00895 -0.00024 0.00000 0.01091 0.01094 1.01989 D38 3.13035 -0.00008 0.00000 0.00759 0.00762 3.13797 D39 1.54267 0.00044 0.00000 -0.00869 -0.00869 1.53398 D40 -2.72624 0.00091 0.00000 -0.00390 -0.00402 -2.73026 D41 -2.13530 -0.00060 0.00000 -0.02229 -0.02231 -2.15761 D42 -0.03645 -0.00028 0.00000 -0.01632 -0.01635 -0.05280 D43 2.01039 0.00065 0.00000 -0.01601 -0.01602 1.99438 D44 2.09735 -0.00128 0.00000 -0.02726 -0.02729 2.07006 D45 -2.08698 -0.00095 0.00000 -0.02129 -0.02134 -2.10831 D46 -0.04014 -0.00003 0.00000 -0.02098 -0.02100 -0.06114 D47 -2.09241 -0.00046 0.00000 0.03175 0.03172 -2.06069 D48 -0.00951 -0.00010 0.00000 0.03611 0.03612 0.02661 D49 0.02706 -0.00021 0.00000 0.01620 0.01613 0.04319 D50 0.54288 0.00018 0.00000 -0.01656 -0.01649 0.52639 D51 -1.56559 -0.00016 0.00000 -0.02053 -0.02046 -1.58605 D52 2.70208 -0.00075 0.00000 -0.01855 -0.01842 2.68366 D53 -2.01701 0.00034 0.00000 0.00007 0.00006 -2.01695 D54 0.07575 0.00012 0.00000 -0.00148 -0.00148 0.07427 D55 2.15892 0.00030 0.00000 -0.00477 -0.00483 2.15409 D56 0.00754 -0.00001 0.00000 0.02477 0.02469 0.03223 D57 -0.55330 0.00010 0.00000 -0.01669 -0.01656 -0.56986 D58 -2.61805 -0.00012 0.00000 -0.01493 -0.01482 -2.63287 D59 1.55386 -0.00049 0.00000 -0.01486 -0.01481 1.53905 D60 -0.00764 -0.00008 0.00000 -0.01915 -0.01916 -0.02680 D61 2.09256 -0.00008 0.00000 -0.01260 -0.01264 2.07992 D62 -2.11988 -0.00017 0.00000 -0.01757 -0.01759 -2.13747 D63 -2.11573 0.00042 0.00000 -0.02206 -0.02199 -2.13773 D64 -0.01553 0.00041 0.00000 -0.01551 -0.01548 -0.03101 D65 2.05521 0.00033 0.00000 -0.02048 -0.02042 2.03479 D66 2.09709 0.00008 0.00000 -0.02200 -0.02198 2.07511 D67 -2.08589 0.00008 0.00000 -0.01545 -0.01546 -2.10136 D68 -0.01515 0.00000 0.00000 -0.02042 -0.02041 -0.03556 D69 0.53270 -0.00080 0.00000 -0.01288 -0.01287 0.51982 D70 -1.57153 -0.00045 0.00000 -0.01630 -0.01624 -1.58777 D71 2.59734 -0.00044 0.00000 -0.01258 -0.01255 2.58479 D72 -2.04382 0.00014 0.00000 -0.03738 -0.03735 -2.08117 D73 0.05701 0.00019 0.00000 -0.03852 -0.03849 0.01852 D74 2.14130 0.00019 0.00000 -0.03701 -0.03702 2.10428 D75 2.01304 -0.00014 0.00000 0.02135 0.02134 2.03438 D76 -0.08470 -0.00019 0.00000 0.02391 0.02393 -0.06077 D77 -2.17218 -0.00017 0.00000 0.02086 0.02089 -2.15129 Item Value Threshold Converged? Maximum Force 0.001674 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.067276 0.001800 NO RMS Displacement 0.012245 0.001200 NO Predicted change in Energy=-5.744643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083383 -0.676326 1.521225 2 6 0 1.105651 -1.283377 0.139206 3 6 0 1.139835 1.302375 0.172020 4 6 0 1.091938 0.662027 1.538246 5 1 0 1.051529 -1.294366 2.413225 6 1 0 1.074737 1.258847 2.444924 7 6 0 -0.112732 -0.742491 -0.652352 8 1 0 -0.099941 -1.151582 -1.672954 9 6 0 -0.070606 0.807733 -0.661487 10 1 0 0.017809 1.196944 -1.683563 11 1 0 1.135935 2.394822 0.219986 12 1 0 1.075652 -2.375963 0.158937 13 6 0 2.397980 0.783342 -0.575832 14 1 0 2.422002 1.205264 -1.587658 15 1 0 3.295193 1.139836 -0.062619 16 6 0 2.366524 -0.770926 -0.616581 17 1 0 2.342942 -1.134048 -1.649182 18 1 0 3.264184 -1.192459 -0.156312 19 6 0 -2.068064 0.092699 0.286622 20 1 0 -2.231951 0.132499 1.373412 21 8 0 -1.351708 -1.081256 -0.038996 22 8 0 -1.323231 1.220579 -0.129226 23 1 0 -3.038754 0.089113 -0.232611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509631 0.000000 3 C 2.395579 2.586187 0.000000 4 C 1.338488 2.396268 1.509607 0.000000 5 H 1.085657 2.274689 3.431306 2.143524 0.000000 6 H 2.144339 3.432229 2.274252 1.085613 2.553516 7 C 2.481835 1.550348 2.535742 2.867511 3.325332 8 H 3.439317 2.180538 3.311024 3.875766 4.247720 9 C 2.880686 2.529315 1.550668 2.492301 3.889969 10 H 3.862027 3.264641 2.171001 3.438015 4.904985 11 H 3.335855 3.679211 1.093506 2.177688 4.292729 12 H 2.178223 1.093176 3.678922 3.336487 2.500449 13 C 2.873402 2.540221 1.552935 2.487929 3.881270 14 H 3.872652 3.302752 2.179415 3.440269 4.912576 15 H 3.270949 3.272123 2.174176 2.765032 4.133904 16 C 2.495119 1.556799 2.534806 2.884651 3.344088 17 H 3.442017 2.179798 3.271148 3.866601 4.265747 18 H 2.799360 2.180565 3.293154 3.321039 3.392454 19 C 3.470917 3.462338 3.430316 3.446202 4.022220 20 H 3.415770 3.829825 3.765752 3.369837 3.728055 21 O 2.920262 2.472088 3.454564 3.390890 3.440109 22 O 3.480521 3.498760 2.482767 2.987555 4.292842 23 H 4.544651 4.381560 4.369935 4.530649 5.064077 6 7 8 9 10 6 H 0.000000 7 C 3.874088 0.000000 8 H 4.913955 1.099612 0.000000 9 C 3.341422 1.550823 2.205186 0.000000 10 H 4.262081 2.200419 2.351500 1.097243 0.000000 11 H 2.498906 3.487531 4.205662 2.179813 2.511696 12 H 4.293901 2.176850 2.497389 3.481799 4.156862 13 C 3.331973 2.938995 3.344730 2.470192 2.657696 14 H 4.252024 3.330678 3.452853 2.688665 2.406120 15 H 3.351471 3.937625 4.401217 3.434754 3.656770 16 C 3.893778 2.479677 2.710032 2.904098 3.244600 17 H 4.908768 2.679052 2.443062 3.251349 3.292560 18 H 4.191540 3.442686 3.690422 3.921326 4.310533 19 C 3.986900 2.324336 3.043301 2.323795 3.074386 20 H 3.653900 3.059480 3.933787 3.044366 3.942025 21 O 4.187312 1.423387 2.059534 2.365797 3.125759 22 O 3.518234 2.364870 3.083291 1.422256 2.053025 23 H 5.045620 3.070725 3.500076 3.083870 3.560214 11 12 13 14 15 11 H 0.000000 12 H 4.771556 0.000000 13 C 2.196121 3.502805 0.000000 14 H 2.517259 4.205762 1.096534 0.000000 15 H 2.513413 4.163688 1.093374 1.758547 0.000000 16 C 3.498021 2.200892 1.555120 2.202588 2.195521 17 H 4.171760 2.533312 2.198067 2.341456 2.931641 18 H 4.188034 2.507935 2.197748 2.916693 2.334383 19 C 3.945861 3.999193 4.600691 4.991134 5.475672 20 H 4.217956 4.325224 5.065511 5.619434 5.798812 21 O 4.282354 2.758173 4.221975 4.676260 5.150485 22 O 2.747416 4.332758 3.773333 4.019207 4.619610 23 H 4.790529 4.812301 5.491614 5.736009 6.422756 16 17 18 19 20 16 C 0.000000 17 H 1.094842 0.000000 18 H 1.093312 1.755210 0.000000 19 C 4.607298 4.970837 5.502789 0.000000 20 H 5.091387 5.627598 5.856882 1.099798 0.000000 21 O 3.775601 4.030623 4.618721 1.413281 2.059837 22 O 4.221126 4.614690 5.183422 1.414149 2.065820 23 H 5.486723 5.697846 6.432361 1.100843 1.797811 21 22 23 21 O 0.000000 22 O 2.303779 0.000000 23 H 2.062371 2.057649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694351 -0.736061 1.451991 2 6 0 0.762861 -1.297455 0.052302 3 6 0 0.734269 1.285983 0.168035 4 6 0 0.670418 0.600880 1.511713 5 1 0 0.656875 -1.383176 2.322904 6 1 0 0.618120 1.167529 2.436228 7 6 0 -0.449666 -0.759723 -0.750320 8 1 0 -0.403664 -1.135213 -1.782811 9 6 0 -0.444526 0.790547 -0.709208 10 1 0 -0.342051 1.214531 -1.716024 11 1 0 0.703076 2.375923 0.250571 12 1 0 0.758624 -2.390509 0.036602 13 6 0 2.021320 0.820756 -0.565908 14 1 0 2.058419 1.275598 -1.562968 15 1 0 2.897720 1.181227 -0.020516 16 6 0 2.028086 -0.731695 -0.656740 17 1 0 2.036908 -1.061709 -1.700623 18 1 0 2.924803 -1.146913 -0.188954 19 6 0 -2.445485 -0.000963 0.168118 20 1 0 -2.635162 -0.000121 1.251437 21 8 0 -1.693904 -1.146823 -0.177561 22 8 0 -1.718569 1.156765 -0.193930 23 1 0 -3.403645 -0.010318 -0.373819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0516281 1.1485506 1.0435740 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.5754103827 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.29D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004127 0.001338 0.000282 Ang= -0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601672733 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0092 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 -0.000365090 0.000499756 0.000192063 2 6 -0.001000285 -0.000573232 -0.001005645 3 6 -0.001866829 0.000817695 -0.000574206 4 6 0.000423866 -0.000588707 -0.000285350 5 1 -0.000098008 -0.000086461 -0.000074888 6 1 -0.000232343 0.000003206 0.000061097 7 6 0.000458943 0.000727054 0.000049905 8 1 0.000072235 -0.000071026 0.000660695 9 6 -0.000646209 -0.000451660 0.000208110 10 1 -0.000512902 0.000831541 -0.000415220 11 1 -0.000337298 -0.000081847 -0.000135660 12 1 0.000312445 -0.000110939 0.000182258 13 6 0.001745988 -0.000345038 0.000633274 14 1 0.000129191 -0.000480117 -0.000164618 15 1 -0.000029777 0.000153690 -0.000092419 16 6 0.000368437 -0.000029925 0.001015410 17 1 -0.000031429 -0.000294739 -0.001138217 18 1 -0.000207420 -0.000018756 0.000280012 19 6 0.000383217 0.000133143 0.000013507 20 1 0.000157079 0.000032759 0.000084245 21 8 0.000857885 0.000366428 -0.000160755 22 8 0.000459162 -0.000454978 0.000596004 23 1 -0.000040860 0.000022152 0.000070397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001866829 RMS 0.000533200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002166245 RMS 0.000393945 Search for a saddle point. Step number 48 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 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00497 0.00084 0.00499 0.01102 0.01509 Eigenvalues --- 0.01572 0.02144 0.02661 0.02985 0.03334 Eigenvalues --- 0.03890 0.04056 0.04269 0.04448 0.04640 Eigenvalues --- 0.05346 0.05696 0.06532 0.06642 0.07827 Eigenvalues --- 0.07970 0.08608 0.08854 0.09279 0.09554 Eigenvalues --- 0.10014 0.10797 0.11067 0.11794 0.12365 Eigenvalues --- 0.13052 0.14344 0.14709 0.16560 0.17654 Eigenvalues --- 0.18172 0.20883 0.22152 0.22851 0.24951 Eigenvalues --- 0.25487 0.26535 0.28196 0.28893 0.30879 Eigenvalues --- 0.31626 0.31948 0.32191 0.32982 0.33343 Eigenvalues --- 0.34757 0.34945 0.35077 0.35842 0.35936 Eigenvalues --- 0.36928 0.41157 0.44448 0.45120 0.47578 Eigenvalues --- 0.56412 0.64826 1.22966 Eigenvectors required to have negative eigenvalues: D76 D75 D77 D73 D72 1 -0.37808 -0.35703 -0.35289 0.34545 0.31772 D74 D54 D55 D53 D48 1 0.31345 0.25647 0.23417 0.22945 -0.17843 RFO step: Lambda0=6.750888084D-06 Lambda=-1.33852896D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00801893 RMS(Int)= 0.00005570 Iteration 2 RMS(Cart)= 0.00006157 RMS(Int)= 0.00002031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85279 0.00034 0.00000 0.00168 0.00168 2.85447 R2 2.52938 0.00003 0.00000 0.00033 0.00034 2.52972 R3 2.05159 -0.00001 0.00000 -0.00007 -0.00007 2.05152 R4 2.06580 0.00011 0.00000 0.00024 0.00024 2.06604 R5 2.94192 0.00029 0.00000 -0.00042 -0.00041 2.94151 R6 2.85274 0.00001 0.00000 0.00137 0.00138 2.85412 R7 2.93034 -0.00217 0.00000 -0.00422 -0.00424 2.92609 R8 2.06643 -0.00009 0.00000 -0.00042 -0.00042 2.06601 R9 2.93462 0.00064 0.00000 0.00638 0.00638 2.94100 R10 2.05151 0.00006 0.00000 0.00022 0.00022 2.05173 R11 2.07797 -0.00026 0.00000 -0.00031 -0.00032 2.07765 R12 2.93063 -0.00065 0.00000 0.00043 0.00044 2.93107 R13 2.68981 -0.00085 0.00000 0.00022 0.00021 2.69002 R14 4.61672 -0.00030 0.00000 0.07058 0.07055 4.68727 R15 2.07349 0.00061 0.00000 0.00289 0.00291 2.07640 R16 2.68767 -0.00059 0.00000 0.00027 0.00028 2.68796 R17 4.54691 0.00105 0.00000 0.01810 0.01815 4.56505 R18 2.07215 0.00007 0.00000 -0.00141 -0.00142 2.07072 R19 2.06618 -0.00002 0.00000 -0.00033 -0.00033 2.06584 R20 2.93875 0.00038 0.00000 0.00157 0.00155 2.94030 R21 2.06895 0.00084 0.00000 0.00454 0.00455 2.07350 R22 2.06606 -0.00004 0.00000 -0.00027 -0.00027 2.06579 R23 2.07832 0.00006 0.00000 0.00005 0.00005 2.07836 R24 2.67071 -0.00014 0.00000 -0.00134 -0.00135 2.66936 R25 2.67236 -0.00051 0.00000 -0.00192 -0.00191 2.67044 R26 2.08029 0.00000 0.00000 0.00043 0.00043 2.08073 A1 1.99723 0.00029 0.00000 0.00024 0.00023 1.99746 A2 2.12197 -0.00026 0.00000 -0.00134 -0.00134 2.12062 A3 2.16393 -0.00003 0.00000 0.00114 0.00114 2.16507 A4 1.96598 0.00007 0.00000 -0.00046 -0.00046 1.96551 A5 1.90077 -0.00036 0.00000 -0.00513 -0.00513 1.89564 A6 1.93904 0.00007 0.00000 0.00016 0.00015 1.93920 A7 1.90327 -0.00081 0.00000 0.00008 0.00012 1.90339 A8 1.96488 0.00036 0.00000 0.00011 0.00011 1.96499 A9 1.89628 -0.00020 0.00000 -0.00559 -0.00559 1.89069 A10 1.91715 -0.00001 0.00000 -0.00354 -0.00356 1.91359 A11 1.84102 0.00049 0.00000 0.00492 0.00488 1.84591 A12 1.93683 0.00015 0.00000 0.00427 0.00428 1.94112 A13 1.99636 0.00011 0.00000 0.00105 0.00104 1.99739 A14 2.16545 -0.00009 0.00000 -0.00103 -0.00103 2.16441 A15 2.12135 -0.00002 0.00000 0.00003 0.00003 2.12138 A16 1.94562 0.00008 0.00000 0.00280 0.00280 1.94842 A17 1.89814 0.00018 0.00000 -0.00035 -0.00035 1.89779 A18 1.83806 -0.00029 0.00000 -0.00250 -0.00251 1.83555 A19 1.57073 0.00031 0.00000 -0.01126 -0.01127 1.55946 A20 1.91442 -0.00063 0.00000 -0.00342 -0.00340 1.91102 A21 1.90143 0.00032 0.00000 -0.00004 -0.00009 1.90134 A22 1.97549 -0.00082 0.00000 -0.00061 -0.00060 1.97490 A23 1.94148 0.00024 0.00000 0.00655 0.00657 1.94806 A24 1.83800 0.00047 0.00000 0.00065 0.00062 1.83862 A25 1.89294 0.00042 0.00000 -0.00287 -0.00284 1.89010 A26 1.61542 -0.00053 0.00000 -0.00575 -0.00579 1.60963 A27 1.91083 -0.00020 0.00000 0.00358 0.00355 1.91438 A28 1.90689 -0.00002 0.00000 -0.00039 -0.00040 1.90649 A29 1.90739 0.00003 0.00000 0.00113 0.00114 1.90853 A30 1.86470 0.00023 0.00000 0.00140 0.00142 1.86612 A31 1.93995 -0.00015 0.00000 -0.00911 -0.00911 1.93085 A32 1.93346 0.00011 0.00000 0.00351 0.00351 1.93697 A33 1.58436 -0.00016 0.00000 0.00229 0.00218 1.58654 A34 1.90991 0.00017 0.00000 -0.00051 -0.00056 1.90935 A35 1.90843 -0.00051 0.00000 0.00623 0.00626 1.91469 A36 1.91101 0.00018 0.00000 -0.00494 -0.00492 1.90608 A37 1.93546 0.00012 0.00000 -0.00436 -0.00434 1.93112 A38 1.93661 -0.00014 0.00000 0.00147 0.00148 1.93808 A39 1.86175 0.00017 0.00000 0.00222 0.00220 1.86395 A40 1.60390 -0.00123 0.00000 -0.01609 -0.01605 1.58785 A41 1.91056 -0.00011 0.00000 -0.00144 -0.00143 1.90913 A42 1.91793 -0.00006 0.00000 -0.00044 -0.00043 1.91750 A43 1.91220 0.00004 0.00000 -0.00006 -0.00006 1.91214 A44 1.90475 -0.00004 0.00000 -0.00051 -0.00054 1.90421 A45 1.91301 0.00015 0.00000 0.00198 0.00199 1.91499 A46 1.90533 0.00001 0.00000 0.00048 0.00049 1.90582 A47 1.92068 0.00020 0.00000 0.00210 0.00204 1.92272 A48 1.92028 -0.00032 0.00000 0.00032 0.00030 1.92059 D1 -3.11942 -0.00028 0.00000 -0.00187 -0.00186 -3.12128 D2 1.00443 -0.00016 0.00000 0.00199 0.00198 1.00642 D3 0.01052 -0.00016 0.00000 0.00092 0.00093 0.01145 D4 -2.14882 -0.00004 0.00000 0.00478 0.00477 -2.14404 D5 -0.01284 0.00021 0.00000 0.00634 0.00634 -0.00650 D6 3.13725 -0.00002 0.00000 -0.00054 -0.00053 3.13671 D7 3.14073 0.00010 0.00000 0.00349 0.00349 -3.13897 D8 0.00763 -0.00013 0.00000 -0.00339 -0.00338 0.00425 D9 -0.93000 -0.00001 0.00000 -0.00969 -0.00967 -0.93967 D10 -3.05308 0.00005 0.00000 -0.00791 -0.00791 -3.06100 D11 1.19614 0.00004 0.00000 -0.01133 -0.01131 1.18483 D12 -3.10526 0.00010 0.00000 -0.00559 -0.00559 -3.11084 D13 1.05484 0.00017 0.00000 -0.00382 -0.00383 1.05102 D14 -0.97912 0.00015 0.00000 -0.00723 -0.00723 -0.98635 D15 0.99950 -0.00001 0.00000 -0.00190 -0.00191 0.99760 D16 -2.15034 0.00021 0.00000 0.00477 0.00477 -2.14558 D17 3.13190 -0.00035 0.00000 -0.00628 -0.00628 3.12561 D18 -0.01795 -0.00013 0.00000 0.00039 0.00039 -0.01756 D19 -0.99879 -0.00005 0.00000 -0.00478 -0.00476 -1.00355 D20 2.13455 0.00017 0.00000 0.00190 0.00192 2.13646 D21 -0.91858 0.00008 0.00000 0.00082 0.00083 -0.91775 D22 -3.04750 -0.00003 0.00000 -0.00509 -0.00509 -3.05259 D23 1.12834 -0.00026 0.00000 -0.00103 -0.00103 1.12732 D24 -3.07951 0.00017 0.00000 0.00295 0.00295 -3.07656 D25 1.07476 0.00006 0.00000 -0.00296 -0.00297 1.07179 D26 -1.03258 -0.00016 0.00000 0.00111 0.00109 -1.03149 D27 1.11526 -0.00028 0.00000 -0.00307 -0.00306 1.11221 D28 -1.01366 -0.00039 0.00000 -0.00898 -0.00897 -1.02263 D29 -3.12100 -0.00062 0.00000 -0.00491 -0.00491 -3.12591 D30 3.09730 -0.00056 0.00000 -0.01249 -0.01250 3.08480 D31 -1.14934 -0.00041 0.00000 -0.00899 -0.00899 -1.15833 D32 0.96875 -0.00027 0.00000 -0.00422 -0.00422 0.96453 D33 1.05870 0.00022 0.00000 -0.01244 -0.01246 1.04624 D34 3.09524 0.00037 0.00000 -0.00894 -0.00895 3.08629 D35 -1.06985 0.00051 0.00000 -0.00417 -0.00418 -1.07403 D36 -1.01665 -0.00014 0.00000 -0.01337 -0.01339 -1.03004 D37 1.01989 0.00001 0.00000 -0.00987 -0.00987 1.01001 D38 3.13797 0.00015 0.00000 -0.00509 -0.00510 3.13287 D39 1.53398 0.00075 0.00000 0.00801 0.00800 1.54198 D40 -2.73026 0.00055 0.00000 0.00636 0.00632 -2.72394 D41 -2.15761 -0.00065 0.00000 -0.01096 -0.01096 -2.16856 D42 -0.05280 -0.00050 0.00000 -0.00905 -0.00909 -0.06189 D43 1.99438 0.00039 0.00000 -0.00875 -0.00875 1.98562 D44 2.07006 -0.00074 0.00000 -0.01052 -0.01050 2.05956 D45 -2.10831 -0.00059 0.00000 -0.00861 -0.00863 -2.11695 D46 -0.06114 0.00030 0.00000 -0.00831 -0.00829 -0.06943 D47 -2.06069 -0.00026 0.00000 0.01382 0.01383 -2.04687 D48 0.02661 -0.00023 0.00000 0.01556 0.01556 0.04216 D49 0.04319 0.00049 0.00000 0.00304 0.00308 0.04627 D50 0.52639 0.00018 0.00000 0.01117 0.01114 0.53753 D51 -1.58605 0.00060 0.00000 0.01131 0.01126 -1.57479 D52 2.68366 -0.00035 0.00000 0.00858 0.00855 2.69221 D53 -2.01695 0.00064 0.00000 0.00237 0.00235 -2.01460 D54 0.07427 -0.00028 0.00000 -0.00174 -0.00173 0.07254 D55 2.15409 0.00047 0.00000 0.00482 0.00484 2.15893 D56 0.03223 0.00011 0.00000 -0.01973 -0.01973 0.01250 D57 -0.56986 0.00037 0.00000 0.01622 0.01622 -0.55364 D58 -2.63287 0.00037 0.00000 0.01399 0.01399 -2.61888 D59 1.53905 0.00018 0.00000 0.01414 0.01413 1.55318 D60 -0.02680 0.00034 0.00000 0.00943 0.00943 -0.01737 D61 2.07992 -0.00011 0.00000 0.01408 0.01409 2.09401 D62 -2.13747 0.00009 0.00000 0.01499 0.01500 -2.12247 D63 -2.13773 0.00066 0.00000 0.01004 0.01007 -2.12766 D64 -0.03101 0.00021 0.00000 0.01469 0.01473 -0.01628 D65 2.03479 0.00041 0.00000 0.01560 0.01563 2.05042 D66 2.07511 0.00040 0.00000 0.01188 0.01189 2.08699 D67 -2.10136 -0.00005 0.00000 0.01653 0.01655 -2.08481 D68 -0.03556 0.00015 0.00000 0.01744 0.01745 -0.01811 D69 0.51982 -0.00028 0.00000 -0.00066 -0.00066 0.51917 D70 -1.58777 -0.00023 0.00000 -0.00132 -0.00127 -1.58905 D71 2.58479 -0.00024 0.00000 -0.00197 -0.00193 2.58285 D72 -2.08117 0.00022 0.00000 -0.01561 -0.01561 -2.09678 D73 0.01852 0.00006 0.00000 -0.01733 -0.01734 0.00118 D74 2.10428 0.00014 0.00000 -0.01586 -0.01587 2.08841 D75 2.03438 -0.00002 0.00000 0.00923 0.00922 2.04360 D76 -0.06077 0.00017 0.00000 0.01157 0.01156 -0.04921 D77 -2.15129 0.00000 0.00000 0.00918 0.00918 -2.14211 Item Value Threshold Converged? Maximum Force 0.002166 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.047123 0.001800 NO RMS Displacement 0.008005 0.001200 NO Predicted change in Energy=-6.434169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080466 -0.679428 1.514791 2 6 0 1.106035 -1.285341 0.131358 3 6 0 1.136835 1.302942 0.168182 4 6 0 1.091773 0.659059 1.533650 5 1 0 1.046949 -1.299615 2.405192 6 1 0 1.072324 1.253827 2.441771 7 6 0 -0.112713 -0.739136 -0.653291 8 1 0 -0.112345 -1.150872 -1.672726 9 6 0 -0.073767 0.811402 -0.662746 10 1 0 0.010074 1.207967 -1.684034 11 1 0 1.128916 2.395042 0.218459 12 1 0 1.075534 -2.378052 0.150328 13 6 0 2.400250 0.782542 -0.576843 14 1 0 2.424031 1.191422 -1.593203 15 1 0 3.295310 1.147352 -0.066095 16 6 0 2.373884 -0.772776 -0.612133 17 1 0 2.367878 -1.136201 -1.647430 18 1 0 3.264199 -1.191382 -0.135558 19 6 0 -2.067113 0.094739 0.291645 20 1 0 -2.234963 0.138527 1.377702 21 8 0 -1.344145 -1.076976 -0.024179 22 8 0 -1.324915 1.222646 -0.125394 23 1 0 -3.036188 0.085597 -0.231013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510520 0.000000 3 C 2.397149 2.588728 0.000000 4 C 1.338668 2.397357 1.510337 0.000000 5 H 1.085619 2.274647 3.433016 2.144295 0.000000 6 H 2.144023 3.433150 2.275033 1.085731 2.553830 7 C 2.475444 1.548988 2.531061 2.861546 3.318625 8 H 3.435887 2.181112 3.312189 3.873835 4.242111 9 C 2.880364 2.533548 1.548422 2.491154 3.889041 10 H 3.865292 3.273128 2.170096 3.438730 4.907632 11 H 3.336943 3.681485 1.093285 2.178243 4.294067 12 H 2.178786 1.093301 3.681548 3.337348 2.499651 13 C 2.872999 2.540213 1.556309 2.486271 3.880636 14 H 3.868446 3.293263 2.184442 3.440280 4.908033 15 H 3.277477 3.278705 2.176719 2.766439 4.141260 16 C 2.491074 1.556580 2.539250 2.880685 3.338049 17 H 3.444665 2.185996 3.280448 3.869195 4.265596 18 H 2.784679 2.176635 3.292353 3.306028 3.373918 19 C 3.464487 3.463983 3.426409 3.440871 4.013562 20 H 3.417589 3.839667 3.766673 3.370823 3.727591 21 O 2.899175 2.463938 3.443294 3.372588 3.415954 22 O 3.477636 3.502205 2.480493 2.985036 4.288520 23 H 4.536511 4.378218 4.365249 4.525810 5.053750 6 7 8 9 10 6 H 0.000000 7 C 3.867250 0.000000 8 H 4.910713 1.099443 0.000000 9 C 3.338756 1.551055 2.207275 0.000000 10 H 4.260604 2.206517 2.362040 1.098782 0.000000 11 H 2.499737 3.482048 4.206045 2.175060 2.506080 12 H 4.294330 2.178022 2.498110 3.486345 4.166488 13 C 3.331295 2.938764 3.354428 2.475677 2.668296 14 H 4.255821 3.323487 3.453386 2.692427 2.415722 15 H 3.352968 3.939322 4.413072 3.437955 3.662537 16 C 3.889410 2.487165 2.729312 2.916021 3.264952 17 H 4.910424 2.701724 2.480396 3.274812 3.325012 18 H 4.174444 3.446173 3.710199 3.928242 4.329432 19 C 3.977762 2.325495 3.038324 2.323337 3.075271 20 H 3.648875 3.065806 3.933595 3.047451 3.944379 21 O 4.165678 1.423496 2.059247 2.363810 3.132091 22 O 3.512557 2.365733 3.081906 1.422406 2.052259 23 H 5.038690 3.066790 3.486581 3.080441 3.556781 11 12 13 14 15 11 H 0.000000 12 H 4.773879 0.000000 13 C 2.202034 3.503286 0.000000 14 H 2.531431 4.195175 1.095780 0.000000 15 H 2.516141 4.171657 1.093198 1.758728 0.000000 16 C 3.503556 2.200902 1.555942 2.196153 2.198653 17 H 4.181657 2.538559 2.197449 2.328932 2.928372 18 H 4.188937 2.506027 2.199435 2.916910 2.339972 19 C 3.938445 4.001361 4.602682 4.992569 5.476454 20 H 4.213239 4.335782 5.071510 5.625042 5.803981 21 O 4.269639 2.752834 4.217078 4.669756 5.145283 22 O 2.741173 4.336266 3.778141 4.026168 4.621218 23 H 4.783685 4.808455 5.491829 5.735190 6.422023 16 17 18 19 20 16 C 0.000000 17 H 1.097248 0.000000 18 H 1.093168 1.758463 0.000000 19 C 4.614309 4.994434 5.500863 0.000000 20 H 5.102096 5.653540 5.856569 1.099823 0.000000 21 O 3.776502 4.051860 4.611109 1.412566 2.058222 22 O 4.230808 4.638693 5.185325 1.413137 2.064655 23 H 5.490986 5.718650 6.429203 1.101073 1.797978 21 22 23 21 O 0.000000 22 O 2.301929 0.000000 23 H 2.063338 2.057302 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688532 -0.749861 1.440640 2 6 0 0.767203 -1.297351 0.035030 3 6 0 0.725748 1.287124 0.177458 4 6 0 0.662482 0.586542 1.513983 5 1 0 0.648663 -1.406890 2.303944 6 1 0 0.602753 1.142652 2.444566 7 6 0 -0.445033 -0.751675 -0.760007 8 1 0 -0.406478 -1.120890 -1.794883 9 6 0 -0.448556 0.798421 -0.705600 10 1 0 -0.348795 1.238822 -1.707308 11 1 0 0.686442 2.375632 0.271677 12 1 0 0.766309 -2.390339 0.008896 13 6 0 2.022197 0.831452 -0.553077 14 1 0 2.061472 1.282362 -1.551011 15 1 0 2.893110 1.198433 -0.003607 16 6 0 2.039601 -0.721243 -0.652024 17 1 0 2.070875 -1.041719 -1.700962 18 1 0 2.928243 -1.135455 -0.168537 19 6 0 -2.445860 -0.009410 0.163930 20 1 0 -2.643399 -0.014875 1.245853 21 8 0 -1.682838 -1.147592 -0.179121 22 8 0 -1.724271 1.153953 -0.186573 23 1 0 -3.400213 -0.022614 -0.385066 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0557067 1.1495211 1.0430743 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.6872902544 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.28D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004378 0.001209 -0.001637 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601720290 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0092 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 0.000217980 0.000472155 0.000127127 2 6 -0.000521351 0.000447278 -0.000103612 3 6 -0.000088067 0.000314811 -0.000067719 4 6 -0.000276036 -0.000637475 -0.000081937 5 1 -0.000055487 0.000054396 0.000044882 6 1 -0.000153478 -0.000004531 -0.000011217 7 6 -0.000496993 0.000267610 -0.000805506 8 1 0.000281058 0.000173305 0.000322026 9 6 -0.000179774 -0.000656279 -0.000770327 10 1 -0.000404114 -0.000174388 0.000271899 11 1 0.000308137 0.000049075 -0.000092953 12 1 0.000025572 0.000042593 0.000036679 13 6 0.000374277 -0.000398882 0.000592444 14 1 -0.000000040 0.000471689 -0.000328013 15 1 0.000014268 0.000011824 -0.000034986 16 6 -0.000209756 0.000137612 -0.000132792 17 1 -0.000227682 -0.000190454 0.000478057 18 1 0.000045706 0.000039708 0.000003094 19 6 0.000249695 -0.000082286 0.000192552 20 1 0.000048568 -0.000009068 0.000051525 21 8 0.000205930 -0.000334308 -0.000224906 22 8 0.000855520 0.000015967 0.000504360 23 1 -0.000013936 -0.000010353 0.000029323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855520 RMS 0.000311663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882528 RMS 0.000227861 Search for a saddle point. Step number 49 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 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00531 0.00081 0.00533 0.01044 0.01544 Eigenvalues --- 0.01578 0.02192 0.02721 0.03051 0.03326 Eigenvalues --- 0.03899 0.04054 0.04282 0.04431 0.04647 Eigenvalues --- 0.05357 0.05711 0.06534 0.06637 0.07830 Eigenvalues --- 0.07970 0.08604 0.08842 0.09281 0.09560 Eigenvalues --- 0.10009 0.10819 0.11067 0.11796 0.12359 Eigenvalues --- 0.13019 0.14356 0.14738 0.16554 0.17687 Eigenvalues --- 0.18192 0.20882 0.22143 0.22858 0.24955 Eigenvalues --- 0.25487 0.26595 0.28213 0.28938 0.30926 Eigenvalues --- 0.31629 0.31952 0.32185 0.32991 0.33361 Eigenvalues --- 0.34758 0.34945 0.35077 0.35842 0.35938 Eigenvalues --- 0.36898 0.41169 0.44457 0.45120 0.47589 Eigenvalues --- 0.56631 0.64868 1.22890 Eigenvectors required to have negative eigenvalues: D76 D75 D77 D73 D72 1 -0.37994 -0.35859 -0.35487 0.34876 0.32146 D74 D54 D55 D53 D48 1 0.31791 0.25685 0.23727 0.23113 -0.18133 RFO step: Lambda0=4.537385543D-08 Lambda=-1.38717198D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02700496 RMS(Int)= 0.00060108 Iteration 2 RMS(Cart)= 0.00064854 RMS(Int)= 0.00015053 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00015053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85447 -0.00013 0.00000 0.00152 0.00153 2.85600 R2 2.52972 -0.00088 0.00000 -0.00339 -0.00339 2.52633 R3 2.05152 0.00001 0.00000 0.00010 0.00010 2.05163 R4 2.06604 -0.00004 0.00000 -0.00018 -0.00018 2.06586 R5 2.94151 0.00013 0.00000 -0.00165 -0.00169 2.93982 R6 2.85412 -0.00003 0.00000 -0.00033 -0.00033 2.85379 R7 2.92609 -0.00015 0.00000 0.00734 0.00725 2.93334 R8 2.06601 0.00004 0.00000 0.00011 0.00011 2.06612 R9 2.94100 -0.00027 0.00000 -0.00349 -0.00344 2.93756 R10 2.05173 -0.00001 0.00000 -0.00011 -0.00011 2.05163 R11 2.07765 -0.00053 0.00000 -0.00341 -0.00351 2.07413 R12 2.93107 -0.00017 0.00000 -0.00277 -0.00320 2.92787 R13 2.69002 -0.00035 0.00000 0.00215 0.00208 2.69210 R14 4.68727 -0.00027 0.00000 0.10431 0.10446 4.79173 R15 2.07640 -0.00032 0.00000 -0.00366 -0.00368 2.07272 R16 2.68796 -0.00061 0.00000 0.00153 0.00151 2.68946 R17 4.56505 0.00024 0.00000 -0.01414 -0.01425 4.55080 R18 2.07072 0.00046 0.00000 0.00346 0.00347 2.07420 R19 2.06584 0.00000 0.00000 0.00011 0.00011 2.06596 R20 2.94030 -0.00014 0.00000 -0.00067 -0.00042 2.93988 R21 2.07350 -0.00022 0.00000 -0.00426 -0.00416 2.06934 R22 2.06579 0.00002 0.00000 0.00063 0.00063 2.06642 R23 2.07836 0.00004 0.00000 0.00005 0.00005 2.07842 R24 2.66936 -0.00002 0.00000 0.00029 0.00042 2.66978 R25 2.67044 0.00015 0.00000 0.00125 0.00141 2.67185 R26 2.08073 0.00000 0.00000 -0.00038 -0.00038 2.08035 A1 1.99746 -0.00019 0.00000 -0.00103 -0.00104 1.99641 A2 2.12062 0.00017 0.00000 0.00296 0.00296 2.12358 A3 2.16507 0.00002 0.00000 -0.00192 -0.00191 2.16316 A4 1.96551 -0.00014 0.00000 -0.00072 -0.00076 1.96475 A5 1.89564 0.00013 0.00000 -0.00934 -0.00944 1.88619 A6 1.93920 -0.00004 0.00000 -0.00096 -0.00089 1.93831 A7 1.90339 -0.00036 0.00000 -0.01002 -0.00986 1.89353 A8 1.96499 -0.00010 0.00000 0.00172 0.00168 1.96667 A9 1.89069 0.00029 0.00000 0.01025 0.01018 1.90087 A10 1.91359 0.00026 0.00000 0.00461 0.00461 1.91819 A11 1.84591 -0.00003 0.00000 -0.00140 -0.00159 1.84432 A12 1.94112 -0.00007 0.00000 -0.00550 -0.00535 1.93577 A13 1.99739 0.00011 0.00000 -0.00056 -0.00060 1.99680 A14 2.16441 -0.00006 0.00000 0.00148 0.00148 2.16589 A15 2.12138 -0.00005 0.00000 -0.00091 -0.00091 2.12047 A16 1.94842 0.00003 0.00000 0.00226 0.00199 1.95041 A17 1.89779 0.00017 0.00000 -0.00677 -0.00645 1.89134 A18 1.83555 0.00016 0.00000 0.00399 0.00384 1.83938 A19 1.55946 -0.00053 0.00000 -0.00224 -0.00282 1.55664 A20 1.91102 0.00040 0.00000 0.00445 0.00427 1.91529 A21 1.90134 0.00015 0.00000 0.00550 0.00555 1.90689 A22 1.97490 -0.00080 0.00000 -0.00553 -0.00540 1.96949 A23 1.94806 -0.00025 0.00000 -0.00450 -0.00458 1.94348 A24 1.83862 0.00012 0.00000 -0.00137 -0.00132 1.83730 A25 1.89010 0.00036 0.00000 0.00092 0.00097 1.89107 A26 1.60963 -0.00010 0.00000 -0.01332 -0.01354 1.59610 A27 1.91438 -0.00002 0.00000 -0.01060 -0.01055 1.90383 A28 1.90649 0.00006 0.00000 0.00677 0.00688 1.91337 A29 1.90853 -0.00030 0.00000 -0.00018 -0.00056 1.90797 A30 1.86612 0.00001 0.00000 -0.00540 -0.00550 1.86062 A31 1.93085 0.00012 0.00000 0.00804 0.00829 1.93914 A32 1.93697 0.00015 0.00000 0.00115 0.00121 1.93818 A33 1.58654 -0.00020 0.00000 0.02065 0.02053 1.60708 A34 1.90935 -0.00005 0.00000 -0.00105 -0.00145 1.90791 A35 1.91469 -0.00001 0.00000 0.01730 0.01714 1.93183 A36 1.90608 0.00012 0.00000 -0.00948 -0.00940 1.89669 A37 1.93112 0.00002 0.00000 0.00559 0.00592 1.93704 A38 1.93808 -0.00002 0.00000 -0.00753 -0.00759 1.93049 A39 1.86395 -0.00005 0.00000 -0.00473 -0.00474 1.85921 A40 1.58785 0.00024 0.00000 -0.03881 -0.03889 1.54897 A41 1.90913 -0.00003 0.00000 0.00220 0.00222 1.91136 A42 1.91750 0.00003 0.00000 -0.00060 -0.00060 1.91690 A43 1.91214 0.00001 0.00000 0.00017 0.00017 1.91230 A44 1.90421 0.00011 0.00000 0.00006 0.00001 1.90423 A45 1.91499 -0.00006 0.00000 -0.00215 -0.00214 1.91285 A46 1.90582 -0.00007 0.00000 0.00030 0.00032 1.90614 A47 1.92272 -0.00024 0.00000 -0.00199 -0.00238 1.92034 A48 1.92059 -0.00015 0.00000 0.00148 0.00118 1.92177 D1 -3.12128 0.00006 0.00000 -0.00417 -0.00424 -3.12552 D2 1.00642 0.00011 0.00000 0.00430 0.00416 1.01057 D3 0.01145 -0.00010 0.00000 -0.00338 -0.00340 0.00804 D4 -2.14404 -0.00005 0.00000 0.00509 0.00499 -2.13905 D5 -0.00650 -0.00015 0.00000 0.00743 0.00740 0.00090 D6 3.13671 -0.00025 0.00000 -0.00137 -0.00136 3.13536 D7 -3.13897 0.00002 0.00000 0.00659 0.00651 -3.13246 D8 0.00425 -0.00008 0.00000 -0.00221 -0.00225 0.00200 D9 -0.93967 -0.00014 0.00000 -0.03656 -0.03645 -0.97612 D10 -3.06100 -0.00012 0.00000 -0.05375 -0.05393 -3.11492 D11 1.18483 -0.00012 0.00000 -0.05246 -0.05247 1.13236 D12 -3.11084 -0.00002 0.00000 -0.02848 -0.02838 -3.13922 D13 1.05102 -0.00001 0.00000 -0.04568 -0.04585 1.00516 D14 -0.98635 -0.00001 0.00000 -0.04438 -0.04439 -1.03074 D15 0.99760 -0.00015 0.00000 -0.00022 -0.00028 0.99731 D16 -2.14558 -0.00005 0.00000 0.00834 0.00823 -2.13735 D17 3.12561 -0.00014 0.00000 -0.00028 -0.00026 3.12535 D18 -0.01756 -0.00004 0.00000 0.00828 0.00825 -0.00931 D19 -1.00355 -0.00008 0.00000 0.00122 0.00141 -1.00215 D20 2.13646 0.00002 0.00000 0.00978 0.00991 2.14637 D21 -0.91775 -0.00039 0.00000 -0.02500 -0.02507 -0.94283 D22 -3.05259 -0.00043 0.00000 -0.02576 -0.02568 -3.07827 D23 1.12732 -0.00047 0.00000 -0.02717 -0.02725 1.10006 D24 -3.07656 -0.00020 0.00000 -0.02355 -0.02366 -3.10023 D25 1.07179 -0.00024 0.00000 -0.02431 -0.02427 1.04752 D26 -1.03149 -0.00028 0.00000 -0.02572 -0.02584 -1.05733 D27 1.11221 -0.00025 0.00000 -0.01867 -0.01884 1.09336 D28 -1.02263 -0.00028 0.00000 -0.01942 -0.01944 -1.04207 D29 -3.12591 -0.00032 0.00000 -0.02084 -0.02102 3.13626 D30 3.08480 -0.00014 0.00000 -0.03059 -0.03056 3.05424 D31 -1.15833 -0.00011 0.00000 -0.03926 -0.03928 -1.19762 D32 0.96453 -0.00008 0.00000 -0.03372 -0.03380 0.93073 D33 1.04624 0.00015 0.00000 -0.02321 -0.02321 1.02303 D34 3.08629 0.00018 0.00000 -0.03188 -0.03194 3.05435 D35 -1.07403 0.00021 0.00000 -0.02634 -0.02645 -1.10049 D36 -1.03004 -0.00011 0.00000 -0.02495 -0.02492 -1.05496 D37 1.01001 -0.00008 0.00000 -0.03362 -0.03364 0.97637 D38 3.13287 -0.00005 0.00000 -0.02808 -0.02816 3.10471 D39 1.54198 0.00021 0.00000 0.02729 0.02693 1.56891 D40 -2.72394 0.00052 0.00000 0.02934 0.02882 -2.69511 D41 -2.16856 -0.00024 0.00000 0.02460 0.02486 -2.14370 D42 -0.06189 0.00005 0.00000 0.03159 0.03172 -0.03017 D43 1.98562 0.00042 0.00000 0.02958 0.02976 2.01539 D44 2.05956 -0.00055 0.00000 0.02915 0.02927 2.08883 D45 -2.11695 -0.00027 0.00000 0.03614 0.03612 -2.08082 D46 -0.06943 0.00010 0.00000 0.03413 0.03417 -0.03526 D47 -2.04687 -0.00038 0.00000 -0.04037 -0.04018 -2.08705 D48 0.04216 -0.00018 0.00000 -0.03897 -0.03904 0.00313 D49 0.04627 -0.00040 0.00000 -0.04271 -0.04243 0.00384 D50 0.53753 0.00010 0.00000 0.01803 0.01814 0.55567 D51 -1.57479 -0.00033 0.00000 0.01165 0.01203 -1.56276 D52 2.69221 -0.00056 0.00000 0.01525 0.01559 2.70780 D53 -2.01460 -0.00015 0.00000 -0.01889 -0.01877 -2.03336 D54 0.07254 -0.00002 0.00000 -0.01742 -0.01742 0.05512 D55 2.15893 -0.00007 0.00000 -0.02293 -0.02298 2.13596 D56 0.01250 -0.00002 0.00000 -0.02659 -0.02672 -0.01421 D57 -0.55364 -0.00007 0.00000 0.01810 0.01813 -0.53551 D58 -2.61888 -0.00012 0.00000 0.01883 0.01867 -2.60022 D59 1.55318 -0.00038 0.00000 0.01613 0.01582 1.56900 D60 -0.01737 0.00006 0.00000 0.04810 0.04806 0.03069 D61 2.09401 0.00003 0.00000 0.07250 0.07236 2.16638 D62 -2.12247 -0.00004 0.00000 0.06540 0.06540 -2.05707 D63 -2.12766 0.00021 0.00000 0.05628 0.05629 -2.07137 D64 -0.01628 0.00018 0.00000 0.08068 0.08059 0.06432 D65 2.05042 0.00011 0.00000 0.07358 0.07363 2.12406 D66 2.08699 0.00003 0.00000 0.05713 0.05704 2.14404 D67 -2.08481 0.00000 0.00000 0.08153 0.08135 -2.00346 D68 -0.01811 -0.00007 0.00000 0.07443 0.07438 0.05628 D69 0.51917 -0.00017 0.00000 0.03010 0.03004 0.54921 D70 -1.58905 -0.00011 0.00000 0.01655 0.01652 -1.57252 D71 2.58285 -0.00006 0.00000 0.02540 0.02529 2.60814 D72 -2.09678 0.00008 0.00000 0.02925 0.02924 -2.06754 D73 0.00118 0.00017 0.00000 0.02989 0.02987 0.03104 D74 2.08841 0.00011 0.00000 0.02900 0.02898 2.11739 D75 2.04360 -0.00003 0.00000 -0.00386 -0.00389 2.03971 D76 -0.04921 -0.00009 0.00000 -0.00623 -0.00625 -0.05546 D77 -2.14211 -0.00004 0.00000 -0.00384 -0.00384 -2.14596 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.131907 0.001800 NO RMS Displacement 0.027064 0.001200 NO Predicted change in Energy=-7.635954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065037 -0.675479 1.508876 2 6 0 1.093973 -1.278963 0.123564 3 6 0 1.147804 1.305078 0.164663 4 6 0 1.093536 0.660933 1.529476 5 1 0 1.017064 -1.294548 2.399461 6 1 0 1.073321 1.256200 2.437184 7 6 0 -0.114007 -0.729017 -0.674836 8 1 0 -0.103067 -1.124882 -1.698486 9 6 0 -0.075953 0.819785 -0.657785 10 1 0 -0.014380 1.228975 -1.673570 11 1 0 1.153748 2.397299 0.213877 12 1 0 1.053409 -2.371279 0.140771 13 6 0 2.398601 0.776974 -0.592337 14 1 0 2.392467 1.173380 -1.615856 15 1 0 3.305059 1.158575 -0.114920 16 6 0 2.380425 -0.778636 -0.593986 17 1 0 2.430836 -1.170312 -1.615345 18 1 0 3.252299 -1.174311 -0.065756 19 6 0 -2.061295 0.081669 0.302336 20 1 0 -2.209462 0.089144 1.392136 21 8 0 -1.354085 -1.083391 -0.069767 22 8 0 -1.317726 1.218974 -0.088438 23 1 0 -3.039297 0.097116 -0.202830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511330 0.000000 3 C 2.395071 2.584928 0.000000 4 C 1.336875 2.395785 1.510159 0.000000 5 H 1.085674 2.277250 3.430666 2.141641 0.000000 6 H 2.143178 3.432247 2.274267 1.085673 2.551648 7 C 2.482258 1.548902 2.536626 2.872127 3.324221 8 H 3.442905 2.185523 3.307674 3.878238 4.251664 9 C 2.869162 2.526653 1.552259 2.485366 3.874512 10 H 3.862648 3.278398 2.176135 3.436518 4.901186 11 H 3.335695 3.677857 1.093346 2.179310 4.292458 12 H 2.178894 1.093204 3.677646 3.335329 2.502469 13 C 2.881512 2.538001 1.554489 2.493742 3.892390 14 H 3.865786 3.275004 2.176414 3.441356 4.909701 15 H 3.319363 3.299601 2.180225 2.800450 4.192237 16 C 2.482522 1.555688 2.537079 2.870110 3.329511 17 H 3.445435 2.196090 3.307893 3.877077 4.258269 18 H 2.740879 2.169139 3.260270 3.251636 3.329869 19 C 3.435543 3.440784 3.437149 3.434294 3.970919 20 H 3.364612 3.793899 3.775767 3.354937 3.652366 21 O 2.917302 2.463455 3.466870 3.404569 3.429871 22 O 3.437720 3.478638 2.479981 2.956897 4.237767 23 H 4.513579 4.368530 4.373332 4.516535 5.016245 6 7 8 9 10 6 H 0.000000 7 C 3.877565 0.000000 8 H 4.914999 1.097583 0.000000 9 C 3.330183 1.549364 2.205794 0.000000 10 H 4.252310 2.200257 2.355659 1.096835 0.000000 11 H 2.500334 3.488677 4.200295 2.181859 2.508378 12 H 4.293310 2.173729 2.504757 3.477936 4.170592 13 C 3.341260 2.930532 3.331512 2.475790 2.682509 14 H 4.263114 3.284364 3.393600 2.671334 2.408181 15 H 3.391670 3.945444 4.397406 3.441035 3.667836 16 C 3.877767 2.496236 2.739989 2.931350 3.306221 17 H 4.914652 2.748732 2.535674 3.340868 3.426230 18 H 4.113397 3.449823 3.731853 3.924815 4.362573 19 C 3.970254 2.324651 3.048558 2.325560 3.067633 20 H 3.637418 3.054945 3.932264 3.047601 3.939054 21 O 4.201284 1.424598 2.054140 2.366742 3.116734 22 O 3.478111 2.363783 3.092137 1.423203 2.052182 23 H 5.022627 3.076135 3.514500 3.083933 3.548845 11 12 13 14 15 11 H 0.000000 12 H 4.770194 0.000000 13 C 2.196610 3.501212 0.000000 14 H 2.525931 4.176531 1.097619 0.000000 15 H 2.504134 4.194660 1.093257 1.756659 0.000000 16 C 3.499135 2.199398 1.555718 2.203345 2.199373 17 H 4.207715 2.534476 2.199889 2.344006 2.905040 18 H 4.151929 2.512071 2.193992 2.941729 2.334000 19 C 3.963138 3.967925 4.601582 4.970642 5.489224 20 H 4.245827 4.273865 5.064137 5.603689 5.815913 21 O 4.299405 2.738431 4.220982 4.638971 5.170694 22 O 2.754637 4.308680 3.776290 4.012557 4.623255 23 H 4.800637 4.791793 5.494057 5.714809 6.433139 16 17 18 19 20 16 C 0.000000 17 H 1.095046 0.000000 18 H 1.093503 1.753865 0.000000 19 C 4.612200 5.042241 5.472408 0.000000 20 H 5.075902 5.671290 5.792460 1.099851 0.000000 21 O 3.783417 4.089253 4.607282 1.412788 2.060016 22 O 4.233479 4.700196 5.158822 1.413882 2.064899 23 H 5.503938 5.789985 6.420241 1.100872 1.797945 21 22 23 21 O 0.000000 22 O 2.302727 0.000000 23 H 2.061855 2.058023 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666374 -0.709589 1.458375 2 6 0 0.748031 -1.293825 0.066929 3 6 0 0.744683 1.290000 0.142367 4 6 0 0.665320 0.626735 1.496753 5 1 0 0.606338 -1.341339 2.339270 6 1 0 0.606233 1.209301 2.410981 7 6 0 -0.448219 -0.759135 -0.759019 8 1 0 -0.399400 -1.141015 -1.786868 9 6 0 -0.444223 0.789762 -0.721215 10 1 0 -0.362465 1.213656 -1.729519 11 1 0 0.725558 2.381349 0.205593 12 1 0 0.730659 -2.386889 0.069089 13 6 0 2.027789 0.798763 -0.584793 14 1 0 2.042382 1.208538 -1.602947 15 1 0 2.911727 1.193181 -0.076561 16 6 0 2.043365 -0.756722 -0.606714 17 1 0 2.131473 -1.133605 -1.631078 18 1 0 2.908120 -1.140747 -0.058561 19 6 0 -2.439791 -0.003160 0.171651 20 1 0 -2.619231 -0.013348 1.256718 21 8 0 -1.697148 -1.147846 -0.194607 22 8 0 -1.710144 1.154815 -0.182990 23 1 0 -3.403032 -0.001808 -0.361345 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0574960 1.1502723 1.0438956 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.7964547572 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.26D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.011602 0.001156 0.003187 Ang= 1.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601686660 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0092 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 -0.000693471 -0.001122054 -0.000141670 2 6 -0.000077379 -0.001608317 -0.000723568 3 6 -0.001557976 -0.000133688 -0.000695631 4 6 0.000207535 0.001524480 -0.000180986 5 1 0.000008278 -0.000247393 -0.000185970 6 1 -0.000028227 -0.000061195 0.000083936 7 6 0.000301300 0.000506595 0.001906582 8 1 0.001036609 -0.000263534 -0.000298649 9 6 -0.000879230 0.000415922 0.000386244 10 1 0.000065294 0.000819138 -0.000704972 11 1 -0.000497008 -0.000058833 -0.000032792 12 1 0.000335208 -0.000154824 0.000303605 13 6 0.000406532 0.000164270 -0.000496706 14 1 0.000182520 -0.000773329 0.000234605 15 1 -0.000129567 -0.000077988 0.000367121 16 6 0.001316131 0.000894810 0.001158184 17 1 -0.001410610 -0.000400894 -0.000853405 18 1 0.000033660 -0.000123394 -0.000150676 19 6 0.000450471 0.000310050 0.000102031 20 1 0.000099944 0.000137888 0.000088815 21 8 0.000353565 0.000480240 -0.000596953 22 8 0.000503509 -0.000151840 0.000378512 23 1 -0.000027089 -0.000076109 0.000052345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906582 RMS 0.000635181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002290301 RMS 0.000444231 Search for a saddle point. Step number 50 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 42 43 44 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00455 0.00120 0.00725 0.01044 0.01534 Eigenvalues --- 0.01578 0.02182 0.02713 0.03063 0.03310 Eigenvalues --- 0.03897 0.04053 0.04278 0.04440 0.04660 Eigenvalues --- 0.05364 0.05715 0.06533 0.06657 0.07838 Eigenvalues --- 0.07971 0.08596 0.08824 0.09287 0.09572 Eigenvalues --- 0.09998 0.10845 0.11065 0.11794 0.12355 Eigenvalues --- 0.13003 0.14366 0.14744 0.16568 0.17673 Eigenvalues --- 0.18217 0.20888 0.22134 0.22895 0.24929 Eigenvalues --- 0.25488 0.26627 0.28213 0.28848 0.30963 Eigenvalues --- 0.31627 0.31983 0.32200 0.32999 0.33388 Eigenvalues --- 0.34759 0.34945 0.35076 0.35842 0.35932 Eigenvalues --- 0.36798 0.41239 0.44439 0.45139 0.47589 Eigenvalues --- 0.56823 0.64931 1.22753 Eigenvectors required to have negative eigenvalues: D76 D75 D77 D73 D72 1 -0.38154 -0.36077 -0.35690 0.34602 0.31868 D74 D54 D55 D53 D48 1 0.31436 0.26077 0.23638 0.23275 -0.17671 RFO step: Lambda0=2.693589999D-06 Lambda=-1.42829316D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01168294 RMS(Int)= 0.00011844 Iteration 2 RMS(Cart)= 0.00012571 RMS(Int)= 0.00002619 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85600 0.00019 0.00000 -0.00072 -0.00071 2.85529 R2 2.52633 0.00219 0.00000 0.00288 0.00288 2.52920 R3 2.05163 -0.00001 0.00000 -0.00005 -0.00005 2.05158 R4 2.06586 0.00015 0.00000 0.00015 0.00015 2.06601 R5 2.93982 0.00016 0.00000 0.00111 0.00110 2.94093 R6 2.85379 0.00007 0.00000 0.00009 0.00009 2.85387 R7 2.93334 -0.00229 0.00000 -0.00479 -0.00481 2.92854 R8 2.06612 -0.00006 0.00000 -0.00007 -0.00007 2.06606 R9 2.93756 0.00057 0.00000 0.00210 0.00212 2.93968 R10 2.05163 0.00004 0.00000 0.00004 0.00004 2.05167 R11 2.07413 0.00074 0.00000 0.00230 0.00227 2.07640 R12 2.92787 -0.00038 0.00000 0.00166 0.00159 2.92947 R13 2.69210 -0.00059 0.00000 -0.00180 -0.00181 2.69029 R14 4.79173 -0.00066 0.00000 -0.06889 -0.06886 4.72286 R15 2.07272 0.00085 0.00000 0.00263 0.00262 2.07534 R16 2.68946 -0.00064 0.00000 -0.00121 -0.00121 2.68825 R17 4.55080 0.00043 0.00000 0.00471 0.00469 4.55549 R18 2.07420 -0.00037 0.00000 -0.00239 -0.00239 2.07181 R19 2.06596 0.00003 0.00000 -0.00004 -0.00004 2.06592 R20 2.93988 0.00025 0.00000 -0.00023 -0.00018 2.93970 R21 2.06934 0.00055 0.00000 0.00280 0.00282 2.07216 R22 2.06642 0.00000 0.00000 -0.00037 -0.00037 2.06605 R23 2.07842 0.00007 0.00000 0.00000 0.00000 2.07842 R24 2.66978 0.00000 0.00000 -0.00006 -0.00004 2.66974 R25 2.67185 -0.00061 0.00000 -0.00134 -0.00133 2.67052 R26 2.08035 0.00000 0.00000 0.00021 0.00021 2.08056 A1 1.99641 0.00042 0.00000 0.00074 0.00075 1.99716 A2 2.12358 -0.00053 0.00000 -0.00280 -0.00280 2.12078 A3 2.16316 0.00011 0.00000 0.00208 0.00208 2.16523 A4 1.96475 0.00014 0.00000 0.00081 0.00079 1.96554 A5 1.88619 -0.00041 0.00000 0.00443 0.00440 1.89059 A6 1.93831 0.00026 0.00000 0.00192 0.00192 1.94023 A7 1.89353 -0.00046 0.00000 0.00475 0.00477 1.89830 A8 1.96667 0.00043 0.00000 -0.00073 -0.00073 1.96594 A9 1.90087 -0.00033 0.00000 -0.00445 -0.00447 1.89640 A10 1.91819 -0.00030 0.00000 -0.00251 -0.00252 1.91567 A11 1.84432 0.00051 0.00000 0.00056 0.00055 1.84486 A12 1.93577 0.00014 0.00000 0.00253 0.00255 1.93832 A13 1.99680 -0.00009 0.00000 0.00057 0.00057 1.99737 A14 2.16589 -0.00006 0.00000 -0.00137 -0.00137 2.16452 A15 2.12047 0.00014 0.00000 0.00082 0.00082 2.12129 A16 1.95041 -0.00006 0.00000 -0.00148 -0.00155 1.94885 A17 1.89134 0.00027 0.00000 0.00337 0.00342 1.89476 A18 1.83938 -0.00047 0.00000 -0.00238 -0.00237 1.83701 A19 1.55664 0.00072 0.00000 0.00774 0.00764 1.56428 A20 1.91529 -0.00102 0.00000 -0.00333 -0.00336 1.91193 A21 1.90689 0.00031 0.00000 -0.00310 -0.00309 1.90379 A22 1.96949 -0.00048 0.00000 0.00113 0.00114 1.97063 A23 1.94348 0.00049 0.00000 0.00355 0.00353 1.94701 A24 1.83730 0.00055 0.00000 0.00151 0.00153 1.83883 A25 1.89107 0.00017 0.00000 0.00059 0.00060 1.89167 A26 1.59610 -0.00048 0.00000 0.00519 0.00516 1.60126 A27 1.90383 -0.00018 0.00000 0.00558 0.00559 1.90942 A28 1.91337 -0.00008 0.00000 -0.00340 -0.00339 1.90998 A29 1.90797 0.00045 0.00000 0.00083 0.00079 1.90875 A30 1.86062 0.00028 0.00000 0.00336 0.00334 1.86397 A31 1.93914 -0.00021 0.00000 -0.00528 -0.00524 1.93390 A32 1.93818 -0.00027 0.00000 -0.00097 -0.00096 1.93722 A33 1.60708 0.00004 0.00000 -0.00796 -0.00796 1.59911 A34 1.90791 0.00051 0.00000 0.00138 0.00130 1.90921 A35 1.93183 -0.00097 0.00000 -0.01067 -0.01070 1.92113 A36 1.89669 0.00008 0.00000 0.00490 0.00491 1.90159 A37 1.93704 0.00028 0.00000 -0.00268 -0.00263 1.93441 A38 1.93049 -0.00017 0.00000 0.00411 0.00408 1.93458 A39 1.85921 0.00026 0.00000 0.00312 0.00312 1.86232 A40 1.54897 -0.00091 0.00000 0.02009 0.02010 1.56907 A41 1.91136 -0.00002 0.00000 -0.00026 -0.00025 1.91110 A42 1.91690 -0.00011 0.00000 -0.00052 -0.00052 1.91638 A43 1.91230 0.00003 0.00000 0.00002 0.00002 1.91232 A44 1.90423 -0.00001 0.00000 0.00006 0.00005 1.90427 A45 1.91285 0.00006 0.00000 -0.00013 -0.00013 1.91272 A46 1.90614 0.00004 0.00000 0.00084 0.00084 1.90698 A47 1.92034 0.00022 0.00000 0.00180 0.00175 1.92209 A48 1.92177 -0.00027 0.00000 -0.00067 -0.00071 1.92106 D1 -3.12552 -0.00050 0.00000 0.00180 0.00179 -3.12373 D2 1.01057 -0.00063 0.00000 -0.00430 -0.00432 1.00625 D3 0.00804 -0.00004 0.00000 0.00546 0.00545 0.01350 D4 -2.13905 -0.00016 0.00000 -0.00064 -0.00065 -2.13970 D5 0.00090 0.00030 0.00000 -0.00066 -0.00065 0.00025 D6 3.13536 0.00043 0.00000 0.00315 0.00316 3.13852 D7 -3.13246 -0.00017 0.00000 -0.00439 -0.00440 -3.13686 D8 0.00200 -0.00004 0.00000 -0.00058 -0.00058 0.00142 D9 -0.97612 0.00025 0.00000 0.01576 0.01578 -0.96034 D10 -3.11492 0.00020 0.00000 0.02520 0.02515 -3.08977 D11 1.13236 0.00039 0.00000 0.02458 0.02458 1.15694 D12 -3.13922 0.00019 0.00000 0.01047 0.01048 -3.12873 D13 1.00516 0.00014 0.00000 0.01990 0.01986 1.02502 D14 -1.03074 0.00033 0.00000 0.01929 0.01929 -1.01145 D15 0.99731 0.00048 0.00000 -0.00049 -0.00049 0.99682 D16 -2.13735 0.00035 0.00000 -0.00418 -0.00419 -2.14154 D17 3.12535 0.00006 0.00000 -0.00082 -0.00082 3.12453 D18 -0.00931 -0.00007 0.00000 -0.00451 -0.00452 -0.01383 D19 -1.00215 0.00029 0.00000 -0.00133 -0.00130 -1.00345 D20 2.14637 0.00016 0.00000 -0.00502 -0.00500 2.14137 D21 -0.94283 0.00046 0.00000 0.00901 0.00899 -0.93384 D22 -3.07827 0.00031 0.00000 0.00874 0.00875 -3.06952 D23 1.10006 0.00019 0.00000 0.00941 0.00940 1.10946 D24 -3.10023 0.00042 0.00000 0.00841 0.00839 -3.09184 D25 1.04752 0.00027 0.00000 0.00815 0.00815 1.05567 D26 -1.05733 0.00015 0.00000 0.00882 0.00880 -1.04853 D27 1.09336 0.00013 0.00000 0.00642 0.00638 1.09975 D28 -1.04207 -0.00003 0.00000 0.00615 0.00614 -1.03593 D29 3.13626 -0.00015 0.00000 0.00682 0.00679 -3.14013 D30 3.05424 -0.00040 0.00000 0.01065 0.01066 3.06490 D31 -1.19762 -0.00021 0.00000 0.01596 0.01595 -1.18167 D32 0.93073 -0.00031 0.00000 0.01313 0.01311 0.94384 D33 1.02303 0.00003 0.00000 0.00699 0.00699 1.03002 D34 3.05435 0.00022 0.00000 0.01230 0.01229 3.06664 D35 -1.10049 0.00012 0.00000 0.00947 0.00945 -1.09104 D36 -1.05496 0.00001 0.00000 0.00832 0.00832 -1.04663 D37 0.97637 0.00020 0.00000 0.01363 0.01362 0.98999 D38 3.10471 0.00010 0.00000 0.01080 0.01078 3.11549 D39 1.56891 0.00047 0.00000 -0.01031 -0.01037 1.55854 D40 -2.69511 0.00003 0.00000 -0.01199 -0.01206 -2.70717 D41 -2.14370 -0.00030 0.00000 -0.00362 -0.00358 -2.14728 D42 -0.03017 -0.00028 0.00000 -0.00744 -0.00742 -0.03759 D43 2.01539 0.00050 0.00000 -0.00405 -0.00402 2.01137 D44 2.08883 -0.00032 0.00000 -0.00548 -0.00546 2.08337 D45 -2.08082 -0.00030 0.00000 -0.00930 -0.00930 -2.09012 D46 -0.03526 0.00048 0.00000 -0.00591 -0.00590 -0.04116 D47 -2.08705 -0.00020 0.00000 0.01322 0.01326 -2.07378 D48 0.00313 -0.00038 0.00000 0.01191 0.01190 0.01502 D49 0.00384 0.00066 0.00000 0.01563 0.01570 0.01954 D50 0.55567 -0.00001 0.00000 -0.00440 -0.00437 0.55130 D51 -1.56276 0.00075 0.00000 -0.00044 -0.00037 -1.56313 D52 2.70780 -0.00029 0.00000 -0.00458 -0.00453 2.70327 D53 -2.03336 0.00074 0.00000 0.00031 0.00032 -2.03304 D54 0.05512 -0.00042 0.00000 -0.00216 -0.00216 0.05296 D55 2.13596 0.00054 0.00000 0.00308 0.00307 2.13903 D56 -0.01421 0.00024 0.00000 0.00626 0.00624 -0.00797 D57 -0.53551 0.00039 0.00000 -0.00421 -0.00421 -0.53972 D58 -2.60022 0.00042 0.00000 -0.00499 -0.00503 -2.60524 D59 1.56900 0.00070 0.00000 -0.00286 -0.00291 1.56609 D60 0.03069 0.00027 0.00000 -0.01935 -0.01935 0.01134 D61 2.16638 -0.00043 0.00000 -0.03358 -0.03360 2.13278 D62 -2.05707 -0.00005 0.00000 -0.02879 -0.02879 -2.08586 D63 -2.07137 0.00033 0.00000 -0.02350 -0.02350 -2.09487 D64 0.06432 -0.00037 0.00000 -0.03773 -0.03775 0.02657 D65 2.12406 0.00002 0.00000 -0.03294 -0.03294 2.09111 D66 2.14404 0.00029 0.00000 -0.02366 -0.02368 2.12036 D67 -2.00346 -0.00041 0.00000 -0.03790 -0.03793 -2.04139 D68 0.05628 -0.00002 0.00000 -0.03311 -0.03312 0.02316 D69 0.54921 0.00033 0.00000 -0.01057 -0.01058 0.53863 D70 -1.57252 0.00016 0.00000 -0.00323 -0.00326 -1.57578 D71 2.60814 0.00005 0.00000 -0.00862 -0.00864 2.59949 D72 -2.06754 0.00027 0.00000 -0.01298 -0.01298 -2.08052 D73 0.03104 0.00013 0.00000 -0.01374 -0.01375 0.01730 D74 2.11739 0.00022 0.00000 -0.01276 -0.01277 2.10462 D75 2.03971 0.00012 0.00000 0.00912 0.00911 2.04882 D76 -0.05546 0.00022 0.00000 0.00972 0.00971 -0.04575 D77 -2.14596 0.00012 0.00000 0.00934 0.00933 -2.13662 Item Value Threshold Converged? Maximum Force 0.002290 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.060057 0.001800 NO RMS Displacement 0.011674 0.001200 NO Predicted change in Energy=-7.156414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072160 -0.676830 1.513078 2 6 0 1.099716 -1.282816 0.129243 3 6 0 1.142964 1.304675 0.166512 4 6 0 1.094710 0.661244 1.531937 5 1 0 1.032979 -1.296872 2.403383 6 1 0 1.077266 1.256284 2.439878 7 6 0 -0.111803 -0.732144 -0.663639 8 1 0 -0.099412 -1.134036 -1.686215 9 6 0 -0.075848 0.817634 -0.657445 10 1 0 -0.006334 1.223686 -1.675473 11 1 0 1.143226 2.396878 0.215717 12 1 0 1.062337 -2.375304 0.147829 13 6 0 2.398023 0.778828 -0.587301 14 1 0 2.402958 1.177328 -1.608656 15 1 0 3.300387 1.154155 -0.097370 16 6 0 2.377288 -0.776594 -0.601188 17 1 0 2.399055 -1.157745 -1.629122 18 1 0 3.258692 -1.181902 -0.097036 19 6 0 -2.065380 0.086746 0.295434 20 1 0 -2.227132 0.105652 1.383163 21 8 0 -1.350646 -1.080472 -0.054794 22 8 0 -1.319752 1.221100 -0.097449 23 1 0 -3.037145 0.093789 -0.222054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510953 0.000000 3 C 2.396793 2.588121 0.000000 4 C 1.338396 2.397278 1.510204 0.000000 5 H 1.085647 2.275162 3.432744 2.144165 0.000000 6 H 2.143809 3.433158 2.274831 1.085696 2.553801 7 C 2.478493 1.549090 2.532236 2.866663 3.322058 8 H 3.437600 2.180810 3.305057 3.873688 4.246602 9 C 2.874459 2.532335 1.549715 2.487581 3.881920 10 H 3.865484 3.280686 2.172638 3.437458 4.906165 11 H 3.337046 3.680967 1.093311 2.178810 4.294394 12 H 2.179177 1.093285 3.680909 3.337278 2.500280 13 C 2.878966 2.539569 1.555610 2.490707 3.887939 14 H 3.867059 3.281926 2.180601 3.441101 4.908662 15 H 3.303187 3.291372 2.178706 2.786146 4.171622 16 C 2.486651 1.556271 2.538621 2.874474 3.332461 17 H 3.444612 2.189924 3.296297 3.873283 4.259884 18 H 2.761971 2.173145 3.275488 3.276210 3.349493 19 C 3.451067 3.452703 3.434159 3.441680 3.994706 20 H 3.393300 3.816815 3.778286 3.371269 3.692729 21 O 2.913956 2.465581 3.457744 3.395741 3.430908 22 O 3.452127 3.489243 2.478232 2.966137 4.257897 23 H 4.526690 4.374023 4.369272 4.524458 5.039124 6 7 8 9 10 6 H 0.000000 7 C 3.872925 0.000000 8 H 4.911501 1.098786 0.000000 9 C 3.333992 1.550207 2.206340 0.000000 10 H 4.255746 2.204586 2.359583 1.098222 0.000000 11 H 2.500440 3.484127 4.198672 2.177743 2.504889 12 H 4.294432 2.176479 2.500825 3.484075 4.173634 13 C 3.337092 2.930544 3.332243 2.475170 2.676369 14 H 4.260789 3.295930 3.407385 2.679302 2.410664 15 H 3.374956 3.939774 4.395325 3.438879 3.664648 16 C 3.882104 2.490271 2.727471 2.926193 3.291939 17 H 4.912375 2.723545 2.499232 3.312313 3.385152 18 H 4.139964 3.447253 3.715460 3.928277 4.351863 19 C 3.980287 2.325267 3.046682 2.323879 3.068677 20 H 3.655085 3.060379 3.935110 3.049430 3.941725 21 O 4.192681 1.423643 2.056694 2.364552 3.121365 22 O 3.490697 2.365349 3.091936 1.422561 2.053104 23 H 5.036433 3.071610 3.504510 3.079415 3.546112 11 12 13 14 15 11 H 0.000000 12 H 4.773350 0.000000 13 C 2.199418 3.503287 0.000000 14 H 2.530329 4.183742 1.096354 0.000000 15 H 2.509128 4.186415 1.093235 1.757812 0.000000 16 C 3.501594 2.201362 1.555622 2.198513 2.198575 17 H 4.197127 2.535117 2.199024 2.335165 2.916084 18 H 4.169014 2.511601 2.196719 2.929717 2.336429 19 C 3.954519 3.983226 4.602192 4.978049 5.484990 20 H 4.239334 4.301372 5.072273 5.615799 5.817628 21 O 4.287719 2.745930 4.218185 4.647762 5.160182 22 O 2.747142 4.320721 3.775899 4.017989 4.620624 23 H 4.792845 4.799894 5.490331 5.717643 6.426837 16 17 18 19 20 16 C 0.000000 17 H 1.096539 0.000000 18 H 1.093305 1.756942 0.000000 19 C 4.613739 5.018352 5.487189 0.000000 20 H 5.090844 5.663182 5.826066 1.099852 0.000000 21 O 3.779998 4.067522 4.610647 1.412764 2.059815 22 O 4.232333 4.672735 5.170742 1.413180 2.063921 23 H 5.497035 5.753125 6.424996 1.100986 1.798050 21 22 23 21 O 0.000000 22 O 2.302175 0.000000 23 H 2.061830 2.058104 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677032 -0.722179 1.453991 2 6 0 0.757190 -1.296367 0.058691 3 6 0 0.736009 1.289947 0.153036 4 6 0 0.666275 0.615300 1.502371 5 1 0 0.628762 -1.362653 2.329259 6 1 0 0.609481 1.189387 2.422117 7 6 0 -0.445359 -0.757275 -0.755518 8 1 0 -0.395218 -1.135885 -1.785796 9 6 0 -0.447561 0.792396 -0.714849 10 1 0 -0.360250 1.222563 -1.721539 11 1 0 0.708173 2.380478 0.225812 12 1 0 0.746089 -2.389578 0.052626 13 6 0 2.023682 0.811152 -0.576742 14 1 0 2.046732 1.232302 -1.588717 15 1 0 2.902870 1.196927 -0.053895 16 6 0 2.041441 -0.743626 -0.624797 17 1 0 2.100590 -1.101162 -1.659721 18 1 0 2.918417 -1.138888 -0.105185 19 6 0 -2.443862 -0.006852 0.166283 20 1 0 -2.635661 -0.016044 1.249243 21 8 0 -1.691457 -1.148573 -0.189051 22 8 0 -1.715798 1.153459 -0.181102 23 1 0 -3.401019 -0.011505 -0.377775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0561658 1.1498501 1.0432915 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.7208619677 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.28D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003689 -0.000722 -0.001497 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601762732 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0092 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 0.000108317 0.000111090 -0.000061004 2 6 -0.000578795 0.000241697 -0.000101349 3 6 -0.000557224 0.000160426 -0.000375979 4 6 -0.000118621 -0.000279974 -0.000054265 5 1 -0.000084371 0.000046307 0.000033817 6 1 -0.000132026 -0.000000387 0.000006286 7 6 -0.000221261 0.000090762 -0.000218589 8 1 0.000395771 0.000059090 0.000086272 9 6 -0.000168143 -0.000048037 -0.000250294 10 1 -0.000236773 0.000104349 -0.000060771 11 1 -0.000043593 0.000000148 -0.000014951 12 1 0.000204722 0.000012201 0.000089708 13 6 0.000421566 -0.000212195 0.000347776 14 1 0.000091206 0.000045422 -0.000186084 15 1 -0.000067210 -0.000008173 0.000124785 16 6 0.000404346 0.000067703 0.000257463 17 1 -0.000666009 -0.000133257 0.000029421 18 1 0.000041518 -0.000067112 -0.000096391 19 6 0.000254581 -0.000026601 0.000121047 20 1 0.000077347 0.000024068 0.000047714 21 8 0.000267376 -0.000101184 -0.000163015 22 8 0.000659440 -0.000071582 0.000373243 23 1 -0.000052164 -0.000014761 0.000065158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666009 RMS 0.000222819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750396 RMS 0.000173531 Search for a saddle point. Step number 51 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 42 43 44 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00330 0.00029 0.00728 0.01036 0.01534 Eigenvalues --- 0.01592 0.02142 0.02705 0.03093 0.03300 Eigenvalues --- 0.03907 0.04050 0.04284 0.04444 0.04650 Eigenvalues --- 0.05355 0.05713 0.06534 0.06657 0.07835 Eigenvalues --- 0.07971 0.08602 0.08836 0.09282 0.09566 Eigenvalues --- 0.10000 0.10837 0.11062 0.11791 0.12364 Eigenvalues --- 0.13026 0.14359 0.14756 0.16567 0.17680 Eigenvalues --- 0.18245 0.20885 0.22116 0.22891 0.24945 Eigenvalues --- 0.25491 0.26633 0.28216 0.28918 0.30953 Eigenvalues --- 0.31629 0.31975 0.32197 0.32995 0.33377 Eigenvalues --- 0.34759 0.34945 0.35077 0.35842 0.35938 Eigenvalues --- 0.36861 0.41229 0.44457 0.45142 0.47556 Eigenvalues --- 0.56997 0.64920 1.22801 Eigenvectors required to have negative eigenvalues: D76 D75 D77 D73 D72 1 -0.38175 -0.35953 -0.35559 0.34171 0.31327 D74 D54 D55 D53 D48 1 0.30901 0.26564 0.24574 0.23786 -0.16944 RFO step: Lambda0=1.347825635D-06 Lambda=-6.33018259D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02797135 RMS(Int)= 0.00069262 Iteration 2 RMS(Cart)= 0.00074282 RMS(Int)= 0.00021410 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00021410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85529 -0.00015 0.00000 -0.00201 -0.00199 2.85330 R2 2.52920 -0.00033 0.00000 -0.00559 -0.00552 2.52368 R3 2.05158 0.00000 0.00000 -0.00002 -0.00002 2.05156 R4 2.06601 -0.00002 0.00000 -0.00024 -0.00024 2.06577 R5 2.94093 0.00013 0.00000 0.00095 0.00095 2.94187 R6 2.85387 0.00001 0.00000 0.00050 0.00054 2.85441 R7 2.92854 -0.00075 0.00000 -0.00026 -0.00023 2.92831 R8 2.06606 0.00000 0.00000 0.00011 0.00011 2.06616 R9 2.93968 0.00003 0.00000 -0.00143 -0.00164 2.93804 R10 2.05167 0.00001 0.00000 0.00016 0.00016 2.05182 R11 2.07640 -0.00015 0.00000 -0.00071 -0.00083 2.07557 R12 2.92947 -0.00005 0.00000 0.00108 0.00063 2.93010 R13 2.69029 -0.00036 0.00000 0.00085 0.00078 2.69108 R14 4.72286 -0.00038 0.00000 -0.08132 -0.08132 4.64155 R15 2.07534 0.00007 0.00000 -0.00178 -0.00184 2.07350 R16 2.68825 -0.00055 0.00000 0.00070 0.00070 2.68895 R17 4.55549 0.00027 0.00000 0.07859 0.07866 4.63416 R18 2.07181 0.00022 0.00000 0.00163 0.00171 2.07352 R19 2.06592 0.00000 0.00000 -0.00017 -0.00017 2.06574 R20 2.93970 0.00000 0.00000 0.00038 0.00062 2.94032 R21 2.07216 0.00007 0.00000 -0.00156 -0.00145 2.07071 R22 2.06605 0.00001 0.00000 0.00003 0.00003 2.06607 R23 2.07842 0.00004 0.00000 -0.00040 -0.00040 2.07802 R24 2.66974 0.00000 0.00000 -0.00054 -0.00045 2.66929 R25 2.67052 0.00001 0.00000 0.00101 0.00115 2.67167 R26 2.08056 0.00002 0.00000 0.00048 0.00048 2.08105 A1 1.99716 -0.00007 0.00000 -0.00011 -0.00029 1.99687 A2 2.12078 0.00009 0.00000 0.00404 0.00402 2.12480 A3 2.16523 -0.00002 0.00000 -0.00401 -0.00403 2.16120 A4 1.96554 -0.00005 0.00000 -0.00065 -0.00062 1.96492 A5 1.89059 0.00009 0.00000 0.01078 0.01078 1.90137 A6 1.94023 -0.00012 0.00000 -0.00673 -0.00660 1.93363 A7 1.89830 -0.00031 0.00000 0.00111 0.00132 1.89963 A8 1.96594 -0.00001 0.00000 0.00030 0.00026 1.96620 A9 1.89640 0.00009 0.00000 -0.00754 -0.00755 1.88885 A10 1.91567 0.00007 0.00000 -0.00335 -0.00328 1.91239 A11 1.84486 0.00010 0.00000 0.00756 0.00720 1.85206 A12 1.93832 0.00007 0.00000 0.00233 0.00244 1.94076 A13 1.99737 0.00007 0.00000 -0.00014 -0.00025 1.99712 A14 2.16452 -0.00004 0.00000 0.00171 0.00175 2.16627 A15 2.12129 -0.00003 0.00000 -0.00155 -0.00151 2.11978 A16 1.94885 -0.00001 0.00000 0.00083 0.00051 1.94936 A17 1.89476 0.00022 0.00000 0.00259 0.00286 1.89762 A18 1.83701 -0.00002 0.00000 0.00109 0.00105 1.83806 A19 1.56428 -0.00026 0.00000 -0.00705 -0.00766 1.55662 A20 1.91193 0.00008 0.00000 0.00415 0.00415 1.91608 A21 1.90379 0.00020 0.00000 0.00491 0.00492 1.90871 A22 1.97063 -0.00068 0.00000 -0.00340 -0.00337 1.96727 A23 1.94701 -0.00011 0.00000 -0.00427 -0.00456 1.94245 A24 1.83883 0.00018 0.00000 -0.00221 -0.00220 1.83662 A25 1.89167 0.00032 0.00000 0.00034 0.00057 1.89223 A26 1.60126 -0.00022 0.00000 0.00135 0.00069 1.60195 A27 1.90942 -0.00005 0.00000 0.00659 0.00634 1.91576 A28 1.90998 0.00003 0.00000 -0.00683 -0.00651 1.90347 A29 1.90875 -0.00011 0.00000 -0.00312 -0.00373 1.90503 A30 1.86397 0.00008 0.00000 -0.00031 -0.00044 1.86352 A31 1.93390 0.00000 0.00000 0.00583 0.00651 1.94041 A32 1.93722 0.00006 0.00000 -0.00208 -0.00214 1.93508 A33 1.59911 -0.00011 0.00000 -0.03329 -0.03361 1.56551 A34 1.90921 -0.00005 0.00000 0.00093 0.00034 1.90955 A35 1.92113 -0.00014 0.00000 -0.01239 -0.01248 1.90865 A36 1.90159 0.00011 0.00000 0.00952 0.00977 1.91136 A37 1.93441 0.00004 0.00000 -0.00186 -0.00133 1.93308 A38 1.93458 0.00003 0.00000 0.00346 0.00341 1.93799 A39 1.86232 0.00002 0.00000 0.00038 0.00024 1.86256 A40 1.56907 0.00002 0.00000 0.03951 0.03946 1.60853 A41 1.91110 -0.00003 0.00000 -0.00379 -0.00375 1.90735 A42 1.91638 -0.00003 0.00000 0.00087 0.00093 1.91731 A43 1.91232 0.00000 0.00000 -0.00060 -0.00060 1.91173 A44 1.90427 0.00009 0.00000 0.00004 -0.00002 1.90425 A45 1.91272 -0.00001 0.00000 0.00451 0.00450 1.91722 A46 1.90698 -0.00002 0.00000 -0.00101 -0.00103 1.90595 A47 1.92209 -0.00010 0.00000 -0.00070 -0.00108 1.92101 A48 1.92106 -0.00015 0.00000 0.00114 0.00092 1.92198 D1 -3.12373 -0.00006 0.00000 0.00205 0.00198 -3.12176 D2 1.00625 0.00006 0.00000 0.00333 0.00307 1.00932 D3 0.01350 -0.00014 0.00000 -0.01960 -0.01966 -0.00616 D4 -2.13970 -0.00002 0.00000 -0.01832 -0.01856 -2.15827 D5 0.00025 -0.00005 0.00000 -0.01945 -0.01955 -0.01931 D6 3.13852 -0.00013 0.00000 -0.01218 -0.01212 3.12640 D7 -3.13686 0.00004 0.00000 0.00280 0.00257 -3.13429 D8 0.00142 -0.00005 0.00000 0.01007 0.01000 0.01142 D9 -0.96034 -0.00007 0.00000 0.04244 0.04268 -0.91767 D10 -3.08977 0.00000 0.00000 0.05212 0.05204 -3.03773 D11 1.15694 0.00000 0.00000 0.05317 0.05323 1.21017 D12 -3.12873 0.00001 0.00000 0.04025 0.04040 -3.08833 D13 1.02502 0.00009 0.00000 0.04993 0.04976 1.07478 D14 -1.01145 0.00009 0.00000 0.05098 0.05095 -0.96049 D15 0.99682 -0.00002 0.00000 0.00744 0.00740 1.00422 D16 -2.14154 0.00006 0.00000 0.00036 0.00018 -2.14136 D17 3.12453 -0.00016 0.00000 0.00417 0.00435 3.12888 D18 -0.01383 -0.00008 0.00000 -0.00290 -0.00287 -0.01671 D19 -1.00345 -0.00001 0.00000 0.00191 0.00221 -1.00124 D20 2.14137 0.00007 0.00000 -0.00517 -0.00501 2.13636 D21 -0.93384 -0.00019 0.00000 0.01797 0.01803 -0.91582 D22 -3.06952 -0.00023 0.00000 0.01748 0.01785 -3.05167 D23 1.10946 -0.00033 0.00000 0.01585 0.01592 1.12538 D24 -3.09184 -0.00001 0.00000 0.01903 0.01895 -3.07289 D25 1.05567 -0.00005 0.00000 0.01854 0.01878 1.07445 D26 -1.04853 -0.00015 0.00000 0.01691 0.01684 -1.03169 D27 1.09975 -0.00019 0.00000 0.01369 0.01364 1.11339 D28 -1.03593 -0.00022 0.00000 0.01319 0.01347 -1.02246 D29 -3.14013 -0.00033 0.00000 0.01157 0.01154 -3.12860 D30 3.06490 -0.00019 0.00000 0.05189 0.05211 3.11701 D31 -1.18167 -0.00010 0.00000 0.05138 0.05145 -1.13022 D32 0.94384 -0.00008 0.00000 0.04252 0.04243 0.98627 D33 1.03002 0.00008 0.00000 0.05033 0.05053 1.08055 D34 3.06664 0.00017 0.00000 0.04982 0.04987 3.11651 D35 -1.09104 0.00019 0.00000 0.04095 0.04085 -1.05019 D36 -1.04663 -0.00009 0.00000 0.04858 0.04882 -0.99782 D37 0.98999 -0.00001 0.00000 0.04808 0.04816 1.03815 D38 3.11549 0.00001 0.00000 0.03921 0.03914 -3.12856 D39 1.55854 0.00026 0.00000 -0.02964 -0.03012 1.52842 D40 -2.70717 0.00037 0.00000 -0.02630 -0.02683 -2.73401 D41 -2.14728 -0.00029 0.00000 -0.02795 -0.02777 -2.17505 D42 -0.03759 -0.00006 0.00000 -0.02176 -0.02177 -0.05936 D43 2.01137 0.00038 0.00000 -0.02485 -0.02471 1.98666 D44 2.08337 -0.00053 0.00000 -0.03211 -0.03207 2.05130 D45 -2.09012 -0.00030 0.00000 -0.02592 -0.02607 -2.11620 D46 -0.04116 0.00013 0.00000 -0.02901 -0.02901 -0.07017 D47 -2.07378 -0.00025 0.00000 0.03340 0.03362 -2.04016 D48 0.01502 -0.00016 0.00000 0.03627 0.03624 0.05126 D49 0.01954 -0.00015 0.00000 0.04200 0.04222 0.06176 D50 0.55130 0.00011 0.00000 -0.03094 -0.03070 0.52060 D51 -1.56313 -0.00004 0.00000 -0.03669 -0.03625 -1.59939 D52 2.70327 -0.00040 0.00000 -0.03184 -0.03140 2.67187 D53 -2.03304 0.00010 0.00000 0.00993 0.00993 -2.02311 D54 0.05296 -0.00007 0.00000 0.01169 0.01171 0.06467 D55 2.13903 0.00006 0.00000 0.00568 0.00550 2.14453 D56 -0.00797 0.00002 0.00000 0.05193 0.05147 0.04350 D57 -0.53972 0.00008 0.00000 -0.03787 -0.03733 -0.57705 D58 -2.60524 0.00003 0.00000 -0.03310 -0.03272 -2.63797 D59 1.56609 -0.00009 0.00000 -0.03376 -0.03363 1.53246 D60 0.01134 0.00003 0.00000 -0.05958 -0.05961 -0.04827 D61 2.13278 -0.00016 0.00000 -0.07565 -0.07579 2.05699 D62 -2.08586 -0.00009 0.00000 -0.07416 -0.07416 -2.16003 D63 -2.09487 0.00017 0.00000 -0.06945 -0.06922 -2.16408 D64 0.02657 -0.00001 0.00000 -0.08552 -0.08540 -0.05883 D65 2.09111 0.00005 0.00000 -0.08403 -0.08377 2.00734 D66 2.12036 0.00003 0.00000 -0.07148 -0.07148 2.04889 D67 -2.04139 -0.00015 0.00000 -0.08755 -0.08766 -2.12905 D68 0.02316 -0.00008 0.00000 -0.08606 -0.08603 -0.06287 D69 0.53863 -0.00015 0.00000 -0.03444 -0.03470 0.50393 D70 -1.57578 -0.00002 0.00000 -0.02615 -0.02607 -1.60185 D71 2.59949 -0.00009 0.00000 -0.02952 -0.02960 2.56989 D72 -2.08052 0.00012 0.00000 -0.02928 -0.02924 -2.10977 D73 0.01730 0.00013 0.00000 -0.03049 -0.03040 -0.01310 D74 2.10462 0.00015 0.00000 -0.02898 -0.02896 2.07567 D75 2.04882 -0.00003 0.00000 0.00627 0.00626 2.05508 D76 -0.04575 -0.00003 0.00000 0.01036 0.01030 -0.03545 D77 -2.13662 -0.00006 0.00000 0.00545 0.00545 -2.13117 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.142763 0.001800 NO RMS Displacement 0.027972 0.001200 NO Predicted change in Energy=-3.523259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085954 -0.673607 1.516314 2 6 0 1.107496 -1.281751 0.134469 3 6 0 1.138930 1.302158 0.164661 4 6 0 1.088479 0.661776 1.531755 5 1 0 1.045918 -1.288284 2.410283 6 1 0 1.061121 1.260419 2.437180 7 6 0 -0.114957 -0.745601 -0.651633 8 1 0 -0.120618 -1.161063 -1.668356 9 6 0 -0.070664 0.804241 -0.666126 10 1 0 0.007280 1.191091 -1.689954 11 1 0 1.126966 2.394494 0.210578 12 1 0 1.084837 -2.374455 0.156335 13 6 0 2.408442 0.784173 -0.568316 14 1 0 2.456812 1.215211 -1.576207 15 1 0 3.296227 1.131860 -0.033605 16 6 0 2.367650 -0.770275 -0.623122 17 1 0 2.335253 -1.121577 -1.660548 18 1 0 3.265128 -1.202586 -0.172582 19 6 0 -2.066505 0.093282 0.292396 20 1 0 -2.240631 0.139883 1.377164 21 8 0 -1.343348 -1.080785 -0.013948 22 8 0 -1.318605 1.218972 -0.122644 23 1 0 -3.032856 0.085708 -0.235661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509900 0.000000 3 C 2.394456 2.584276 0.000000 4 C 1.335475 2.393756 1.510489 0.000000 5 H 1.085639 2.276657 3.429557 2.139242 0.000000 6 H 2.142211 3.430343 2.274233 1.085779 2.548890 7 C 2.479388 1.549130 2.536116 2.862892 3.319258 8 H 3.440283 2.184721 3.318715 3.876256 4.244089 9 C 2.878340 2.525940 1.549596 2.488893 3.884547 10 H 3.862744 3.264037 2.175446 3.439269 4.902857 11 H 3.334648 3.677085 1.093367 2.179289 4.290469 12 H 2.177711 1.093158 3.677020 3.333240 2.502312 13 C 2.867016 2.540553 1.554742 2.483462 3.876029 14 H 3.874348 3.313892 2.185176 3.440647 4.914287 15 H 3.247656 3.262561 2.173071 2.746904 4.110179 16 C 2.495852 1.556772 2.534824 2.886268 3.349157 17 H 3.442946 2.180626 3.261452 3.863365 4.273388 18 H 2.807311 2.180808 3.302756 3.334429 3.406381 19 C 3.467577 3.462649 3.428194 3.437022 4.010156 20 H 3.427433 3.843864 3.773922 3.373314 3.729397 21 O 2.899828 2.463544 3.445581 3.367417 3.410066 22 O 3.471303 3.493665 2.475671 2.973476 4.277035 23 H 4.539886 4.376009 4.363921 4.521174 5.052254 6 7 8 9 10 6 H 0.000000 7 C 3.866270 0.000000 8 H 4.910754 1.098346 0.000000 9 C 3.334598 1.550542 2.206667 0.000000 10 H 4.260120 2.200869 2.355727 1.097247 0.000000 11 H 2.499643 3.485108 4.210564 2.175278 2.512747 12 H 4.291284 2.178413 2.500988 3.480766 4.157286 13 C 3.327926 2.952065 3.374933 2.481116 2.681274 14 H 4.249385 3.363571 3.506895 2.717587 2.452290 15 H 3.334217 3.942460 4.427723 3.441420 3.682956 16 C 3.898228 2.482894 2.727033 2.902814 3.249067 17 H 4.908023 2.676340 2.456201 3.238223 3.281578 18 H 4.211282 3.444314 3.701668 3.924086 4.318064 19 C 3.967916 2.324533 3.033876 2.325426 3.071723 20 H 3.644284 3.068973 3.932188 3.053713 3.945296 21 O 4.155808 1.424056 2.058780 2.366090 3.129635 22 O 3.495356 2.363926 3.080416 1.422931 2.053098 23 H 5.028387 3.062392 3.476806 3.078339 3.546726 11 12 13 14 15 11 H 0.000000 12 H 4.769444 0.000000 13 C 2.200453 3.500568 0.000000 14 H 2.520279 4.215414 1.097259 0.000000 15 H 2.521818 4.149767 1.093144 1.758177 0.000000 16 C 3.500017 2.196943 1.555948 2.204195 2.197248 17 H 4.162191 2.536594 2.197774 2.341467 2.940815 18 H 4.202088 2.497025 2.199484 2.910203 2.338786 19 C 3.937071 4.004896 4.609046 5.021036 5.472094 20 H 4.217215 4.344083 5.080737 5.651965 5.799232 21 O 4.269711 2.756566 4.226266 4.706747 5.140218 22 O 2.733808 4.332099 3.778698 4.045570 4.616513 23 H 4.778466 4.812635 5.496020 5.762750 6.418142 16 17 18 19 20 16 C 0.000000 17 H 1.095772 0.000000 18 H 1.093319 1.756495 0.000000 19 C 4.609299 4.966422 5.506523 0.000000 20 H 5.105467 5.635397 5.875145 1.099643 0.000000 21 O 3.773463 4.030516 4.612814 1.412528 2.056780 22 O 4.218538 4.603694 5.184309 1.413786 2.064943 23 H 5.481633 5.683699 6.428708 1.101243 1.797710 21 22 23 21 O 0.000000 22 O 2.302458 0.000000 23 H 2.065018 2.058085 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687317 -0.735832 1.448086 2 6 0 0.761959 -1.296058 0.047953 3 6 0 0.731786 1.285387 0.165075 4 6 0 0.658017 0.597975 1.508057 5 1 0 0.636644 -1.381258 2.319561 6 1 0 0.591171 1.164755 2.431749 7 6 0 -0.450193 -0.761222 -0.754819 8 1 0 -0.417523 -1.141939 -1.784552 9 6 0 -0.441954 0.788822 -0.716404 10 1 0 -0.344394 1.211877 -1.724104 11 1 0 0.692863 2.374986 0.246980 12 1 0 0.764386 -2.389107 0.032753 13 6 0 2.033212 0.821348 -0.547794 14 1 0 2.099731 1.287346 -1.538955 15 1 0 2.897208 1.170606 0.023604 16 6 0 2.030527 -0.730866 -0.655491 17 1 0 2.035552 -1.047377 -1.704545 18 1 0 2.924908 -1.157882 -0.193880 19 6 0 -2.446670 0.000902 0.159896 20 1 0 -2.652248 0.006700 1.240136 21 8 0 -1.687795 -1.145481 -0.164375 22 8 0 -1.714074 1.156615 -0.195663 23 1 0 -3.397360 -0.010522 -0.395796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0574248 1.1500011 1.0440689 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.8653495842 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.20D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003769 0.000013 0.000130 Ang= -0.43 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=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601676801 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0092 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 -0.001091661 -0.002224661 0.000273239 2 6 0.000564697 -0.001607810 -0.001124698 3 6 -0.000914014 0.000367441 -0.000457857 4 6 0.000265803 0.003188252 -0.000174442 5 1 0.000195737 -0.000418194 -0.000280034 6 1 -0.000025442 -0.000091574 0.000048683 7 6 -0.000015565 0.000804354 0.001670192 8 1 0.000718829 -0.000200931 -0.000070516 9 6 -0.001299627 -0.000825049 0.000091736 10 1 0.000002262 0.000824558 -0.000378491 11 1 0.000170097 -0.000026376 0.000039851 12 1 -0.000197532 -0.000160717 0.000162846 13 6 0.000431358 -0.000015009 -0.000111220 14 1 -0.000218196 -0.000698618 0.000203486 15 1 0.000106866 0.000075777 -0.000006568 16 6 0.000188150 0.000701546 0.000458455 17 1 -0.000011150 -0.000299935 -0.000538026 18 1 -0.000160861 0.000078030 0.000204968 19 6 0.000472795 0.000193490 0.000054449 20 1 0.000002061 0.000147637 0.000090165 21 8 0.000450238 0.000208830 -0.000556673 22 8 0.000306534 0.000100223 0.000467601 23 1 0.000058621 -0.000121261 -0.000067145 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188252 RMS 0.000687738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003435273 RMS 0.000452623 Search for a saddle point. Step number 52 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 43 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00376 0.00150 0.00683 0.01038 0.01465 Eigenvalues --- 0.01606 0.02123 0.02716 0.03100 0.03264 Eigenvalues --- 0.03877 0.04043 0.04283 0.04416 0.04643 Eigenvalues --- 0.05347 0.05709 0.06531 0.06608 0.07812 Eigenvalues --- 0.07971 0.08612 0.08834 0.09258 0.09562 Eigenvalues --- 0.10008 0.10828 0.11085 0.11836 0.12364 Eigenvalues --- 0.13023 0.14297 0.14731 0.16434 0.17699 Eigenvalues --- 0.18186 0.20846 0.22067 0.22863 0.24954 Eigenvalues --- 0.25471 0.26603 0.28229 0.28993 0.30969 Eigenvalues --- 0.31635 0.31880 0.32172 0.32980 0.33304 Eigenvalues --- 0.34759 0.34944 0.35078 0.35842 0.35944 Eigenvalues --- 0.36959 0.41179 0.44518 0.45103 0.47519 Eigenvalues --- 0.57288 0.64788 1.22685 Eigenvectors required to have negative eigenvalues: D76 D75 D77 D73 D72 1 0.38005 0.35936 0.35666 -0.32903 -0.29989 D74 D54 D55 D53 D48 1 -0.29707 -0.27374 -0.24076 -0.24045 0.15256 RFO step: Lambda0=1.251887467D-05 Lambda=-2.05071715D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02033970 RMS(Int)= 0.00035087 Iteration 2 RMS(Cart)= 0.00039830 RMS(Int)= 0.00009822 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85330 0.00052 0.00000 0.00223 0.00224 2.85554 R2 2.52368 0.00344 0.00000 0.00517 0.00521 2.52889 R3 2.05156 0.00000 0.00000 0.00002 0.00002 2.05158 R4 2.06577 0.00017 0.00000 0.00020 0.00020 2.06597 R5 2.94187 0.00006 0.00000 -0.00051 -0.00051 2.94137 R6 2.85441 -0.00017 0.00000 0.00013 0.00015 2.85456 R7 2.92831 -0.00132 0.00000 -0.00089 -0.00092 2.92739 R8 2.06616 -0.00003 0.00000 -0.00018 -0.00018 2.06599 R9 2.93804 0.00027 0.00000 0.00240 0.00232 2.94036 R10 2.05182 -0.00001 0.00000 -0.00010 -0.00010 2.05172 R11 2.07557 0.00059 0.00000 0.00084 0.00076 2.07634 R12 2.93010 -0.00059 0.00000 -0.00026 -0.00047 2.92963 R13 2.69108 -0.00072 0.00000 -0.00088 -0.00093 2.69015 R14 4.64155 -0.00027 0.00000 0.06607 0.06605 4.70759 R15 2.07350 0.00059 0.00000 0.00205 0.00204 2.07554 R16 2.68895 -0.00041 0.00000 0.00017 0.00019 2.68914 R17 4.63416 0.00042 0.00000 -0.02895 -0.02888 4.60527 R18 2.07352 -0.00039 0.00000 -0.00210 -0.00209 2.07143 R19 2.06574 0.00011 0.00000 0.00019 0.00019 2.06593 R20 2.94032 0.00023 0.00000 -0.00075 -0.00064 2.93967 R21 2.07071 0.00015 0.00000 0.00173 0.00180 2.07251 R22 2.06607 -0.00008 0.00000 -0.00009 -0.00009 2.06598 R23 2.07802 0.00009 0.00000 0.00050 0.00050 2.07852 R24 2.66929 0.00001 0.00000 0.00044 0.00047 2.66977 R25 2.67167 -0.00039 0.00000 -0.00141 -0.00134 2.67033 R26 2.08105 -0.00002 0.00000 -0.00054 -0.00054 2.08050 A1 1.99687 0.00034 0.00000 0.00041 0.00032 1.99719 A2 2.12480 -0.00068 0.00000 -0.00358 -0.00360 2.12120 A3 2.16120 0.00036 0.00000 0.00356 0.00355 2.16475 A4 1.96492 0.00000 0.00000 -0.00008 -0.00006 1.96487 A5 1.90137 -0.00047 0.00000 -0.00815 -0.00814 1.89323 A6 1.93363 0.00060 0.00000 0.00595 0.00600 1.93963 A7 1.89963 -0.00066 0.00000 -0.00153 -0.00141 1.89822 A8 1.96620 0.00032 0.00000 -0.00020 -0.00022 1.96598 A9 1.88885 -0.00010 0.00000 0.00278 0.00275 1.89160 A10 1.91239 0.00015 0.00000 0.00249 0.00251 1.91490 A11 1.85206 0.00035 0.00000 -0.00171 -0.00189 1.85018 A12 1.94076 -0.00007 0.00000 -0.00194 -0.00187 1.93889 A13 1.99712 -0.00038 0.00000 0.00002 -0.00003 1.99709 A14 2.16627 0.00008 0.00000 -0.00132 -0.00131 2.16496 A15 2.11978 0.00030 0.00000 0.00133 0.00134 2.12112 A16 1.94936 -0.00019 0.00000 0.00024 0.00010 1.94946 A17 1.89762 0.00017 0.00000 -0.00334 -0.00320 1.89442 A18 1.83806 -0.00019 0.00000 -0.00095 -0.00102 1.83704 A19 1.55662 0.00084 0.00000 0.00527 0.00496 1.56157 A20 1.91608 -0.00093 0.00000 -0.00338 -0.00338 1.91270 A21 1.90871 0.00010 0.00000 -0.00148 -0.00153 1.90718 A22 1.96727 -0.00023 0.00000 0.00125 0.00130 1.96857 A23 1.94245 0.00050 0.00000 0.00472 0.00464 1.94709 A24 1.83662 0.00050 0.00000 0.00181 0.00178 1.83840 A25 1.89223 0.00009 0.00000 -0.00263 -0.00253 1.88970 A26 1.60195 -0.00034 0.00000 -0.00542 -0.00571 1.59624 A27 1.91576 -0.00014 0.00000 -0.00185 -0.00196 1.91380 A28 1.90347 -0.00022 0.00000 0.00310 0.00322 1.90669 A29 1.90503 0.00056 0.00000 0.00343 0.00321 1.90823 A30 1.86352 0.00028 0.00000 0.00009 0.00006 1.86358 A31 1.94041 -0.00038 0.00000 -0.00586 -0.00559 1.93482 A32 1.93508 -0.00012 0.00000 0.00111 0.00108 1.93616 A33 1.56551 0.00002 0.00000 0.01919 0.01897 1.58448 A34 1.90955 0.00058 0.00000 0.00017 -0.00013 1.90942 A35 1.90865 -0.00081 0.00000 0.01072 0.01070 1.91935 A36 1.91136 0.00008 0.00000 -0.00818 -0.00806 1.90331 A37 1.93308 0.00020 0.00000 0.00035 0.00059 1.93367 A38 1.93799 -0.00026 0.00000 -0.00234 -0.00236 1.93562 A39 1.86256 0.00018 0.00000 -0.00063 -0.00070 1.86186 A40 1.60853 -0.00125 0.00000 -0.03063 -0.03059 1.57794 A41 1.90735 0.00000 0.00000 0.00332 0.00335 1.91070 A42 1.91731 -0.00011 0.00000 -0.00047 -0.00043 1.91688 A43 1.91173 0.00006 0.00000 0.00065 0.00065 1.91238 A44 1.90425 0.00012 0.00000 0.00004 -0.00006 1.90419 A45 1.91722 -0.00007 0.00000 -0.00414 -0.00412 1.91310 A46 1.90595 0.00001 0.00000 0.00058 0.00058 1.90653 A47 1.92101 0.00005 0.00000 0.00152 0.00122 1.92223 A48 1.92198 -0.00044 0.00000 -0.00087 -0.00101 1.92096 D1 -3.12176 -0.00034 0.00000 -0.00070 -0.00072 -3.12248 D2 1.00932 -0.00078 0.00000 -0.00238 -0.00249 1.00683 D3 -0.00616 0.00025 0.00000 0.01573 0.01571 0.00955 D4 -2.15827 -0.00019 0.00000 0.01406 0.01394 -2.14433 D5 -0.01931 0.00042 0.00000 0.01533 0.01529 -0.00401 D6 3.12640 0.00048 0.00000 0.00836 0.00840 3.13480 D7 -3.13429 -0.00017 0.00000 -0.00137 -0.00148 -3.13577 D8 0.01142 -0.00010 0.00000 -0.00835 -0.00838 0.00304 D9 -0.91767 0.00009 0.00000 -0.02903 -0.02892 -0.94658 D10 -3.03773 -0.00001 0.00000 -0.03631 -0.03636 -3.07409 D11 1.21017 0.00019 0.00000 -0.03702 -0.03698 1.17319 D12 -3.08833 0.00001 0.00000 -0.02730 -0.02722 -3.11555 D13 1.07478 -0.00010 0.00000 -0.03457 -0.03466 1.04012 D14 -0.96049 0.00011 0.00000 -0.03528 -0.03528 -0.99578 D15 1.00422 0.00023 0.00000 -0.00532 -0.00534 0.99888 D16 -2.14136 0.00017 0.00000 0.00144 0.00136 -2.14000 D17 3.12888 0.00016 0.00000 -0.00336 -0.00329 3.12559 D18 -0.01671 0.00010 0.00000 0.00340 0.00341 -0.01329 D19 -1.00124 0.00022 0.00000 -0.00398 -0.00384 -1.00508 D20 2.13636 0.00016 0.00000 0.00278 0.00286 2.13922 D21 -0.91582 0.00023 0.00000 -0.01380 -0.01377 -0.92959 D22 -3.05167 0.00014 0.00000 -0.01653 -0.01637 -3.06803 D23 1.12538 0.00010 0.00000 -0.01298 -0.01296 1.11243 D24 -3.07289 0.00018 0.00000 -0.01417 -0.01420 -3.08709 D25 1.07445 0.00008 0.00000 -0.01689 -0.01680 1.05765 D26 -1.03169 0.00005 0.00000 -0.01334 -0.01339 -1.04507 D27 1.11339 -0.00002 0.00000 -0.01221 -0.01224 1.10115 D28 -1.02246 -0.00012 0.00000 -0.01493 -0.01484 -1.03730 D29 -3.12860 -0.00015 0.00000 -0.01139 -0.01142 -3.14002 D30 3.11701 -0.00042 0.00000 -0.03290 -0.03283 3.08418 D31 -1.13022 -0.00029 0.00000 -0.03205 -0.03203 -1.16224 D32 0.98627 -0.00022 0.00000 -0.02667 -0.02671 0.95956 D33 1.08055 0.00021 0.00000 -0.03160 -0.03157 1.04898 D34 3.11651 0.00034 0.00000 -0.03076 -0.03077 3.08574 D35 -1.05019 0.00041 0.00000 -0.02537 -0.02545 -1.07565 D36 -0.99782 -0.00014 0.00000 -0.03251 -0.03243 -1.03025 D37 1.03815 -0.00001 0.00000 -0.03167 -0.03163 1.00652 D38 -3.12856 0.00007 0.00000 -0.02628 -0.02632 3.12831 D39 1.52842 0.00032 0.00000 0.02216 0.02195 1.55037 D40 -2.73401 0.00009 0.00000 0.01912 0.01884 -2.71517 D41 -2.17505 -0.00009 0.00000 0.01958 0.01967 -2.15538 D42 -0.05936 -0.00026 0.00000 0.01853 0.01851 -0.04086 D43 1.98666 0.00039 0.00000 0.01884 0.01890 2.00556 D44 2.05130 -0.00008 0.00000 0.02401 0.02405 2.07535 D45 -2.11620 -0.00025 0.00000 0.02297 0.02288 -2.09332 D46 -0.07017 0.00040 0.00000 0.02328 0.02327 -0.04690 D47 -2.04016 -0.00007 0.00000 -0.03184 -0.03173 -2.07189 D48 0.05126 -0.00031 0.00000 -0.03378 -0.03379 0.01747 D49 0.06176 0.00073 0.00000 -0.02828 -0.02815 0.03361 D50 0.52060 -0.00002 0.00000 0.02290 0.02296 0.54356 D51 -1.59939 0.00075 0.00000 0.02507 0.02521 -1.57417 D52 2.67187 -0.00018 0.00000 0.02183 0.02199 2.69386 D53 -2.02311 0.00056 0.00000 -0.00241 -0.00242 -2.02553 D54 0.06467 -0.00038 0.00000 -0.00468 -0.00467 0.06000 D55 2.14453 0.00052 0.00000 0.00047 0.00042 2.14495 D56 0.04350 0.00020 0.00000 -0.03732 -0.03748 0.00602 D57 -0.57705 0.00015 0.00000 0.02667 0.02687 -0.55018 D58 -2.63797 0.00032 0.00000 0.02393 0.02407 -2.61390 D59 1.53246 0.00051 0.00000 0.02594 0.02597 1.55843 D60 -0.04827 0.00049 0.00000 0.03943 0.03942 -0.00885 D61 2.05699 -0.00002 0.00000 0.05309 0.05305 2.11003 D62 -2.16003 0.00017 0.00000 0.05104 0.05105 -2.10898 D63 -2.16408 0.00054 0.00000 0.04322 0.04334 -2.12075 D64 -0.05883 0.00003 0.00000 0.05688 0.05696 -0.00187 D65 2.00734 0.00022 0.00000 0.05483 0.05496 2.06230 D66 2.04889 0.00051 0.00000 0.04617 0.04617 2.09505 D67 -2.12905 0.00000 0.00000 0.05983 0.05979 -2.06926 D68 -0.06287 0.00019 0.00000 0.05778 0.05779 -0.00508 D69 0.50393 0.00024 0.00000 0.02372 0.02360 0.52754 D70 -1.60185 -0.00008 0.00000 0.01633 0.01637 -1.58549 D71 2.56989 0.00001 0.00000 0.01936 0.01933 2.58922 D72 -2.10977 0.00014 0.00000 0.03073 0.03076 -2.07901 D73 -0.01310 0.00007 0.00000 0.03218 0.03223 0.01914 D74 2.07567 0.00011 0.00000 0.03041 0.03042 2.10609 D75 2.05508 0.00023 0.00000 -0.01229 -0.01230 2.04278 D76 -0.03545 0.00022 0.00000 -0.01610 -0.01611 -0.05155 D77 -2.13117 0.00023 0.00000 -0.01142 -0.01140 -2.14257 Item Value Threshold Converged? Maximum Force 0.003435 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.106940 0.001800 NO RMS Displacement 0.020333 0.001200 NO Predicted change in Energy=-1.027504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072771 -0.675298 1.511734 2 6 0 1.101193 -1.282789 0.128432 3 6 0 1.139916 1.304530 0.162573 4 6 0 1.089949 0.662711 1.529096 5 1 0 1.032293 -1.294018 2.402902 6 1 0 1.067808 1.259136 2.436060 7 6 0 -0.112733 -0.735928 -0.662642 8 1 0 -0.105339 -1.142654 -1.683313 9 6 0 -0.075590 0.813922 -0.663013 10 1 0 -0.007096 1.215758 -1.682895 11 1 0 1.136770 2.396760 0.210192 12 1 0 1.066951 -2.375325 0.148993 13 6 0 2.402737 0.780102 -0.579924 14 1 0 2.428239 1.187855 -1.597098 15 1 0 3.298182 1.146207 -0.070682 16 6 0 2.375473 -0.775028 -0.607157 17 1 0 2.385415 -1.146553 -1.638987 18 1 0 3.259982 -1.189322 -0.115992 19 6 0 -2.062914 0.088247 0.298962 20 1 0 -2.218864 0.114204 1.387446 21 8 0 -1.349007 -1.080816 -0.046833 22 8 0 -1.320443 1.220282 -0.106031 23 1 0 -3.037384 0.091300 -0.213388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511085 0.000000 3 C 2.396760 2.587834 0.000000 4 C 1.338232 2.397282 1.510568 0.000000 5 H 1.085650 2.275542 3.432653 2.143747 0.000000 6 H 2.143931 3.433314 2.275083 1.085724 2.553617 7 C 2.477298 1.548700 2.532503 2.864673 3.319655 8 H 3.437250 2.181233 3.308574 3.873969 4.244323 9 C 2.875071 2.531285 1.549110 2.487306 3.882094 10 H 3.866246 3.279016 2.174688 3.438933 4.906429 11 H 3.337012 3.680630 1.093273 2.179135 4.294268 12 H 2.178804 1.093266 3.680603 3.336896 2.500106 13 C 2.874375 2.539942 1.555970 2.486998 3.882956 14 H 3.869557 3.292809 2.183995 3.440914 4.910027 15 H 3.282434 3.281224 2.176600 2.769360 4.148201 16 C 2.489313 1.556504 2.538434 2.878063 3.336756 17 H 3.445599 2.188962 3.287049 3.871488 4.264921 18 H 2.774456 2.174592 3.285054 3.293233 3.364281 19 C 3.447657 3.452592 3.428712 3.432752 3.989678 20 H 3.387273 3.815689 3.768102 3.356959 3.685684 21 O 2.908364 2.464749 3.453760 3.387026 3.423047 22 O 3.455121 3.490653 2.476411 2.965555 4.260495 23 H 4.522952 4.374104 4.366132 4.516375 5.032530 6 7 8 9 10 6 H 0.000000 7 C 3.869872 0.000000 8 H 4.910611 1.098749 0.000000 9 C 3.333141 1.550295 2.206827 0.000000 10 H 4.257122 2.204802 2.360457 1.098327 0.000000 11 H 2.500686 3.483796 4.201863 2.176621 2.507384 12 H 4.294180 2.176702 2.500218 3.483684 4.171963 13 C 3.332817 2.938159 3.347373 2.479950 2.685822 14 H 4.257020 3.321248 3.443505 2.698426 2.437006 15 H 3.357243 3.940455 4.407201 3.441454 3.678170 16 C 3.887028 2.489132 2.729046 2.921574 3.285891 17 H 4.912172 2.713412 2.491152 3.294318 3.362521 18 H 4.160955 3.446679 3.712689 3.929156 4.348954 19 C 3.967315 2.325329 3.045756 2.324104 3.070086 20 H 3.634924 3.059637 3.933986 3.047558 3.941108 21 O 4.181044 1.423567 2.056356 2.364593 3.122767 22 O 3.488191 2.365404 3.089946 1.423031 2.052170 23 H 5.023546 3.072413 3.504313 3.081650 3.550563 11 12 13 14 15 11 H 0.000000 12 H 4.772989 0.000000 13 C 2.200123 3.503194 0.000000 14 H 2.528961 4.195021 1.096155 0.000000 15 H 2.512863 4.174666 1.093244 1.757407 0.000000 16 C 3.501812 2.201124 1.555608 2.199018 2.197803 17 H 4.187320 2.538721 2.198616 2.335176 2.923947 18 H 4.180241 2.507231 2.197438 2.921720 2.336281 19 C 3.946529 3.985942 4.603601 4.997464 5.476977 20 H 4.225668 4.304428 5.066869 5.626349 5.799049 21 O 4.282369 2.747900 4.221704 4.670951 5.153306 22 O 2.742625 4.323549 3.778942 4.034471 4.619355 23 H 4.787288 4.802200 5.495791 5.743703 6.424375 16 17 18 19 20 16 C 0.000000 17 H 1.096723 0.000000 18 H 1.093270 1.756761 0.000000 19 C 4.611462 5.006796 5.489772 0.000000 20 H 5.086955 5.652273 5.829002 1.099906 0.000000 21 O 3.778786 4.060195 4.610785 1.412779 2.059583 22 O 4.229916 4.656742 5.175576 1.413077 2.064229 23 H 5.495872 5.742069 6.426998 1.100956 1.798102 21 22 23 21 O 0.000000 22 O 2.302036 0.000000 23 H 2.062090 2.057671 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675871 -0.722899 1.452891 2 6 0 0.758221 -1.296487 0.057329 3 6 0 0.733244 1.289482 0.152318 4 6 0 0.660118 0.614352 1.501638 5 1 0 0.625147 -1.363418 2.327990 6 1 0 0.597820 1.188354 2.421114 7 6 0 -0.445682 -0.759726 -0.755676 8 1 0 -0.399495 -1.141780 -1.784827 9 6 0 -0.446116 0.790139 -0.719180 10 1 0 -0.358489 1.217615 -1.727103 11 1 0 0.702280 2.379894 0.225038 12 1 0 0.749897 -2.389707 0.051655 13 6 0 2.028950 0.812761 -0.565266 14 1 0 2.073396 1.245073 -1.571589 15 1 0 2.900460 1.187651 -0.022025 16 6 0 2.040167 -0.741492 -0.629183 17 1 0 2.088364 -1.088039 -1.668598 18 1 0 2.920173 -1.146391 -0.122345 19 6 0 -2.441747 -0.004833 0.167911 20 1 0 -2.629082 -0.008448 1.251740 21 8 0 -1.690199 -1.148195 -0.184002 22 8 0 -1.715744 1.153693 -0.189191 23 1 0 -3.401085 -0.012560 -0.372195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0570181 1.1504617 1.0436880 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.7930346985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.26D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003608 0.000506 -0.000133 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601781467 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0092 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 -0.000002462 0.000022633 -0.000062412 2 6 -0.000302326 0.000077782 -0.000064211 3 6 -0.000107850 0.000100582 -0.000242842 4 6 -0.000255911 -0.000026376 -0.000111488 5 1 -0.000001033 -0.000002030 -0.000005634 6 1 -0.000076803 -0.000033683 0.000014090 7 6 -0.000304644 0.000199330 -0.000149640 8 1 0.000498402 0.000092393 0.000049186 9 6 -0.000499509 -0.000112985 -0.000376028 10 1 0.000050106 0.000095653 0.000081312 11 1 0.000036435 0.000018382 0.000017280 12 1 0.000147218 -0.000007028 0.000036258 13 6 0.000269160 -0.000155525 0.000369682 14 1 -0.000166171 0.000054249 -0.000291199 15 1 -0.000037502 0.000037556 0.000058225 16 6 0.000304050 0.000040550 0.000248016 17 1 -0.000644097 -0.000157953 0.000134764 18 1 0.000050267 -0.000007085 -0.000028163 19 6 0.000269464 -0.000060757 0.000187635 20 1 0.000067126 0.000029510 0.000037114 21 8 0.000106884 -0.000110051 -0.000218337 22 8 0.000646792 -0.000060922 0.000251892 23 1 -0.000047597 -0.000034225 0.000064499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646792 RMS 0.000201019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542493 RMS 0.000140763 Search for a saddle point. Step number 53 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 43 44 45 46 47 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00348 0.00132 0.00413 0.00890 0.01404 Eigenvalues --- 0.01594 0.02067 0.02709 0.03117 0.03249 Eigenvalues --- 0.03880 0.04036 0.04291 0.04420 0.04649 Eigenvalues --- 0.05336 0.05714 0.06532 0.06613 0.07823 Eigenvalues --- 0.07972 0.08601 0.08799 0.09264 0.09570 Eigenvalues --- 0.10002 0.10834 0.11070 0.11810 0.12360 Eigenvalues --- 0.13025 0.14320 0.14727 0.16330 0.17704 Eigenvalues --- 0.18213 0.20818 0.21999 0.22885 0.24936 Eigenvalues --- 0.25480 0.26651 0.28217 0.28968 0.31012 Eigenvalues --- 0.31636 0.31912 0.32171 0.32985 0.33329 Eigenvalues --- 0.34759 0.34944 0.35078 0.35842 0.35942 Eigenvalues --- 0.36897 0.41229 0.44507 0.45098 0.47321 Eigenvalues --- 0.57325 0.64654 1.22048 Eigenvectors required to have negative eigenvalues: D76 D75 D77 D73 D72 1 -0.38167 -0.35970 -0.35593 0.34545 0.31668 D74 D54 D55 D53 D48 1 0.31299 0.26218 0.23180 0.23150 -0.17504 RFO step: Lambda0=1.304682651D-06 Lambda=-4.13501138D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00954912 RMS(Int)= 0.00008771 Iteration 2 RMS(Cart)= 0.00008756 RMS(Int)= 0.00002405 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85554 -0.00016 0.00000 -0.00016 -0.00016 2.85538 R2 2.52889 -0.00010 0.00000 -0.00045 -0.00045 2.52844 R3 2.05158 0.00000 0.00000 0.00003 0.00003 2.05161 R4 2.06597 0.00000 0.00000 0.00003 0.00003 2.06600 R5 2.94137 0.00000 0.00000 -0.00044 -0.00044 2.94092 R6 2.85456 -0.00003 0.00000 -0.00023 -0.00023 2.85433 R7 2.92739 -0.00042 0.00000 0.00106 0.00105 2.92845 R8 2.06599 0.00002 0.00000 0.00009 0.00009 2.06608 R9 2.94036 -0.00008 0.00000 -0.00122 -0.00121 2.93915 R10 2.05172 -0.00001 0.00000 -0.00008 -0.00008 2.05164 R11 2.07634 -0.00013 0.00000 -0.00018 -0.00017 2.07616 R12 2.92963 -0.00010 0.00000 -0.00034 -0.00038 2.92925 R13 2.69015 -0.00026 0.00000 -0.00020 -0.00020 2.68995 R14 4.70759 -0.00035 0.00000 -0.01467 -0.01465 4.69294 R15 2.07554 -0.00004 0.00000 -0.00037 -0.00036 2.07518 R16 2.68914 -0.00054 0.00000 0.00016 0.00014 2.68928 R17 4.60527 0.00007 0.00000 0.01617 0.01617 4.62144 R18 2.07143 0.00029 0.00000 0.00042 0.00041 2.07184 R19 2.06593 0.00001 0.00000 0.00012 0.00012 2.06606 R20 2.93967 0.00003 0.00000 0.00032 0.00032 2.93999 R21 2.07251 -0.00002 0.00000 -0.00044 -0.00045 2.07206 R22 2.06598 0.00003 0.00000 0.00011 0.00011 2.06609 R23 2.07852 0.00003 0.00000 -0.00005 -0.00005 2.07847 R24 2.66977 -0.00005 0.00000 0.00035 0.00039 2.67015 R25 2.67033 0.00005 0.00000 0.00003 0.00007 2.67040 R26 2.08050 0.00001 0.00000 0.00003 0.00003 2.08053 A1 1.99719 -0.00003 0.00000 0.00021 0.00020 1.99739 A2 2.12120 0.00001 0.00000 -0.00054 -0.00054 2.12066 A3 2.16475 0.00002 0.00000 0.00036 0.00036 2.16511 A4 1.96487 -0.00001 0.00000 0.00045 0.00046 1.96532 A5 1.89323 0.00004 0.00000 -0.00124 -0.00124 1.89199 A6 1.93963 -0.00007 0.00000 -0.00112 -0.00112 1.93852 A7 1.89822 -0.00027 0.00000 -0.00322 -0.00321 1.89501 A8 1.96598 -0.00001 0.00000 0.00007 0.00006 1.96604 A9 1.89160 0.00011 0.00000 0.00241 0.00242 1.89402 A10 1.91490 0.00006 0.00000 0.00040 0.00041 1.91531 A11 1.85018 0.00007 0.00000 0.00133 0.00130 1.85148 A12 1.93889 0.00004 0.00000 -0.00096 -0.00095 1.93795 A13 1.99709 0.00005 0.00000 -0.00011 -0.00012 1.99697 A14 2.16496 -0.00007 0.00000 -0.00031 -0.00031 2.16466 A15 2.12112 0.00001 0.00000 0.00042 0.00042 2.12155 A16 1.94946 -0.00001 0.00000 -0.00039 -0.00034 1.94912 A17 1.89442 0.00021 0.00000 -0.00105 -0.00102 1.89340 A18 1.83704 0.00002 0.00000 0.00097 0.00087 1.83791 A19 1.56157 -0.00020 0.00000 0.00883 0.00880 1.57037 A20 1.91270 0.00007 0.00000 -0.00016 -0.00019 1.91252 A21 1.90718 0.00009 0.00000 0.00245 0.00244 1.90962 A22 1.96857 -0.00054 0.00000 -0.00420 -0.00415 1.96442 A23 1.94709 -0.00007 0.00000 0.00048 0.00051 1.94759 A24 1.83840 0.00015 0.00000 0.00004 -0.00002 1.83839 A25 1.88970 0.00029 0.00000 0.00127 0.00128 1.89098 A26 1.59624 -0.00009 0.00000 -0.00868 -0.00870 1.58754 A27 1.91380 -0.00006 0.00000 0.00011 0.00012 1.91392 A28 1.90669 0.00003 0.00000 -0.00011 -0.00010 1.90658 A29 1.90823 -0.00009 0.00000 0.00062 0.00059 1.90882 A30 1.86358 0.00007 0.00000 -0.00114 -0.00114 1.86244 A31 1.93482 0.00003 0.00000 0.00091 0.00090 1.93572 A32 1.93616 0.00003 0.00000 -0.00043 -0.00041 1.93575 A33 1.58448 -0.00008 0.00000 0.00200 0.00195 1.58643 A34 1.90942 0.00004 0.00000 -0.00063 -0.00064 1.90878 A35 1.91935 -0.00018 0.00000 0.00017 0.00017 1.91952 A36 1.90331 0.00007 0.00000 0.00007 0.00006 1.90337 A37 1.93367 0.00002 0.00000 0.00033 0.00033 1.93400 A38 1.93562 -0.00001 0.00000 -0.00030 -0.00029 1.93534 A39 1.86186 0.00005 0.00000 0.00039 0.00040 1.86226 A40 1.57794 0.00009 0.00000 -0.00208 -0.00212 1.57583 A41 1.91070 -0.00001 0.00000 0.00178 0.00178 1.91248 A42 1.91688 -0.00002 0.00000 -0.00159 -0.00159 1.91530 A43 1.91238 0.00000 0.00000 -0.00016 -0.00016 1.91222 A44 1.90419 0.00007 0.00000 0.00007 0.00005 1.90425 A45 1.91310 -0.00004 0.00000 -0.00196 -0.00196 1.91114 A46 1.90653 -0.00001 0.00000 0.00186 0.00187 1.90840 A47 1.92223 -0.00013 0.00000 -0.00031 -0.00039 1.92183 A48 1.92096 -0.00011 0.00000 0.00060 0.00049 1.92145 D1 -3.12248 -0.00009 0.00000 -0.00263 -0.00262 -3.12510 D2 1.00683 -0.00002 0.00000 -0.00062 -0.00062 1.00621 D3 0.00955 -0.00009 0.00000 0.00051 0.00050 0.01005 D4 -2.14433 -0.00002 0.00000 0.00251 0.00251 -2.14182 D5 -0.00401 -0.00005 0.00000 0.00309 0.00308 -0.00093 D6 3.13480 -0.00006 0.00000 0.00156 0.00155 3.13634 D7 -3.13577 -0.00005 0.00000 -0.00013 -0.00013 -3.13590 D8 0.00304 -0.00005 0.00000 -0.00166 -0.00166 0.00138 D9 -0.94658 -0.00004 0.00000 -0.00739 -0.00740 -0.95398 D10 -3.07409 0.00003 0.00000 -0.00751 -0.00749 -3.08159 D11 1.17319 0.00003 0.00000 -0.00811 -0.00811 1.16508 D12 -3.11555 -0.00001 0.00000 -0.00636 -0.00637 -3.12192 D13 1.04012 0.00006 0.00000 -0.00647 -0.00647 1.03366 D14 -0.99578 0.00005 0.00000 -0.00708 -0.00708 -1.00286 D15 0.99888 0.00004 0.00000 0.00136 0.00133 1.00021 D16 -2.14000 0.00005 0.00000 0.00284 0.00282 -2.13718 D17 3.12559 -0.00008 0.00000 -0.00036 -0.00037 3.12522 D18 -0.01329 -0.00007 0.00000 0.00113 0.00112 -0.01217 D19 -1.00508 0.00004 0.00000 0.00019 0.00020 -1.00488 D20 2.13922 0.00005 0.00000 0.00168 0.00169 2.14091 D21 -0.92959 -0.00018 0.00000 -0.01234 -0.01233 -0.94192 D22 -3.06803 -0.00020 0.00000 -0.01441 -0.01441 -3.08245 D23 1.11243 -0.00028 0.00000 -0.01498 -0.01501 1.09742 D24 -3.08709 -0.00003 0.00000 -0.01057 -0.01056 -3.09765 D25 1.05765 -0.00005 0.00000 -0.01264 -0.01264 1.04501 D26 -1.04507 -0.00013 0.00000 -0.01320 -0.01324 -1.05831 D27 1.10115 -0.00015 0.00000 -0.01041 -0.01041 1.09074 D28 -1.03730 -0.00017 0.00000 -0.01248 -0.01249 -1.04979 D29 -3.14002 -0.00025 0.00000 -0.01304 -0.01308 3.13008 D30 3.08418 -0.00019 0.00000 -0.00662 -0.00664 3.07754 D31 -1.16224 -0.00013 0.00000 -0.00800 -0.00801 -1.17025 D32 0.95956 -0.00013 0.00000 -0.00821 -0.00821 0.95135 D33 1.04898 0.00003 0.00000 -0.00475 -0.00476 1.04421 D34 3.08574 0.00010 0.00000 -0.00613 -0.00613 3.07961 D35 -1.07565 0.00010 0.00000 -0.00634 -0.00633 -1.08198 D36 -1.03025 -0.00010 0.00000 -0.00551 -0.00552 -1.03577 D37 1.00652 -0.00004 0.00000 -0.00689 -0.00689 0.99963 D38 3.12831 -0.00004 0.00000 -0.00709 -0.00709 3.12123 D39 1.55037 0.00020 0.00000 0.00798 0.00797 1.55834 D40 -2.71517 0.00035 0.00000 0.00831 0.00822 -2.70695 D41 -2.15538 -0.00014 0.00000 0.01961 0.01963 -2.13575 D42 -0.04086 -0.00002 0.00000 0.02290 0.02290 -0.01795 D43 2.00556 0.00038 0.00000 0.02467 0.02468 2.03024 D44 2.07535 -0.00040 0.00000 0.02049 0.02050 2.09585 D45 -2.09332 -0.00027 0.00000 0.02378 0.02378 -2.06954 D46 -0.04690 0.00013 0.00000 0.02555 0.02555 -0.02134 D47 -2.07189 -0.00027 0.00000 -0.02042 -0.02044 -2.09233 D48 0.01747 -0.00017 0.00000 -0.02089 -0.02088 -0.00341 D49 0.03361 -0.00015 0.00000 -0.01342 -0.01344 0.02017 D50 0.54356 0.00008 0.00000 0.00927 0.00925 0.55281 D51 -1.57417 -0.00003 0.00000 0.00751 0.00750 -1.56667 D52 2.69386 -0.00035 0.00000 0.00644 0.00648 2.70035 D53 -2.02553 0.00007 0.00000 -0.01884 -0.01881 -2.04434 D54 0.06000 -0.00005 0.00000 -0.02133 -0.02133 0.03867 D55 2.14495 0.00009 0.00000 -0.02012 -0.02011 2.12484 D56 0.00602 -0.00003 0.00000 -0.01289 -0.01288 -0.00686 D57 -0.55018 0.00006 0.00000 0.00766 0.00765 -0.54253 D58 -2.61390 0.00003 0.00000 0.00838 0.00836 -2.60555 D59 1.55843 -0.00007 0.00000 0.00909 0.00904 1.56747 D60 -0.00885 0.00006 0.00000 0.01090 0.01090 0.00205 D61 2.11003 -0.00012 0.00000 0.01091 0.01089 2.12092 D62 -2.10898 -0.00005 0.00000 0.01141 0.01141 -2.09756 D63 -2.12075 0.00018 0.00000 0.00978 0.00979 -2.11096 D64 -0.00187 0.00000 0.00000 0.00979 0.00978 0.00791 D65 2.06230 0.00007 0.00000 0.01029 0.01030 2.07261 D66 2.09505 0.00006 0.00000 0.01090 0.01089 2.10595 D67 -2.06926 -0.00013 0.00000 0.01091 0.01089 -2.05837 D68 -0.00508 -0.00005 0.00000 0.01141 0.01141 0.00633 D69 0.52754 0.00000 0.00000 0.00871 0.00873 0.53627 D70 -1.58549 0.00005 0.00000 0.00916 0.00921 -1.57628 D71 2.58922 0.00002 0.00000 0.00910 0.00913 2.59835 D72 -2.07901 0.00012 0.00000 0.00931 0.00930 -2.06970 D73 0.01914 0.00014 0.00000 0.00849 0.00847 0.02761 D74 2.10609 0.00015 0.00000 0.00962 0.00961 2.11570 D75 2.04278 -0.00003 0.00000 0.01043 0.01043 2.05321 D76 -0.05155 -0.00005 0.00000 0.00918 0.00919 -0.04236 D77 -2.14257 -0.00005 0.00000 0.01041 0.01042 -2.13215 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.048538 0.001800 NO RMS Displacement 0.009543 0.001200 NO Predicted change in Energy=-2.026780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069484 -0.671028 1.512699 2 6 0 1.097908 -1.280920 0.130548 3 6 0 1.144048 1.306100 0.160668 4 6 0 1.092684 0.666676 1.528130 5 1 0 1.027312 -1.288629 2.404587 6 1 0 1.072815 1.264210 2.434366 7 6 0 -0.111457 -0.731430 -0.667810 8 1 0 -0.091365 -1.131711 -1.690757 9 6 0 -0.077531 0.818263 -0.658617 10 1 0 -0.021396 1.227228 -1.676212 11 1 0 1.145492 2.398458 0.206523 12 1 0 1.061330 -2.373370 0.152454 13 6 0 2.402135 0.776954 -0.585170 14 1 0 2.422652 1.178984 -1.604965 15 1 0 3.300433 1.146590 -0.083418 16 6 0 2.375774 -0.778508 -0.601990 17 1 0 2.391178 -1.157272 -1.630866 18 1 0 3.257842 -1.188725 -0.102948 19 6 0 -2.063374 0.081552 0.299208 20 1 0 -2.219868 0.088519 1.387872 21 8 0 -1.354244 -1.083586 -0.069725 22 8 0 -1.315910 1.218334 -0.082779 23 1 0 -3.037632 0.096597 -0.213365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511000 0.000000 3 C 2.396368 2.587607 0.000000 4 C 1.337994 2.397164 1.510448 0.000000 5 H 1.085667 2.275148 3.432407 2.143751 0.000000 6 H 2.143508 3.433060 2.275200 1.085682 2.553418 7 C 2.480502 1.549799 2.532627 2.868242 3.323686 8 H 3.438304 2.180317 3.301052 3.872648 4.248282 9 C 2.871975 2.531997 1.549667 2.484802 3.878516 10 H 3.868145 3.287556 2.176834 3.438488 4.907366 11 H 3.336708 3.680470 1.093322 2.179106 4.294190 12 H 2.179060 1.093282 3.680409 3.336967 2.499984 13 C 2.876398 2.539312 1.555330 2.488545 3.885282 14 H 3.869552 3.289085 2.183677 3.442028 4.910457 15 H 3.290662 3.284769 2.176010 2.775169 4.157829 16 C 2.487942 1.556268 2.538579 2.876158 3.334378 17 H 3.444606 2.188702 3.291371 3.871967 4.261721 18 H 2.768977 2.174474 3.280514 3.284941 3.357525 19 C 3.442926 3.446517 3.436025 3.437052 3.982758 20 H 3.378214 3.803139 3.782125 3.365552 3.670752 21 O 2.923821 2.468218 3.464844 3.406467 3.440359 22 O 3.435890 3.481134 2.473533 2.949692 4.238224 23 H 4.520724 4.372473 4.369124 4.518551 5.029542 6 7 8 9 10 6 H 0.000000 7 C 3.874091 0.000000 8 H 4.910438 1.098658 0.000000 9 C 3.329971 1.550092 2.206333 0.000000 10 H 4.253883 2.204842 2.360022 1.098136 0.000000 11 H 2.501018 3.484334 4.194232 2.177445 2.505613 12 H 4.294094 2.178125 2.503567 3.484446 4.180983 13 C 3.334982 2.932610 3.329095 2.481098 2.695667 14 H 4.259756 3.309026 3.415692 2.697519 2.445562 15 H 3.363831 3.938207 4.390728 3.442281 3.684840 16 C 3.884567 2.488547 2.719732 2.927728 3.305049 17 H 4.912003 2.715143 2.483397 3.307950 3.392405 18 H 4.150807 3.446791 3.706963 3.932110 4.366394 19 C 3.974074 2.325090 3.052997 2.324595 3.063418 20 H 3.649542 3.056721 3.936679 3.051270 3.939359 21 O 4.203955 1.423460 2.055462 2.365126 3.114024 22 O 3.470466 2.365280 3.099648 1.423105 2.053015 23 H 5.026885 3.074841 3.517374 3.079163 3.537785 11 12 13 14 15 11 H 0.000000 12 H 4.772877 0.000000 13 C 2.198909 3.502341 0.000000 14 H 2.529771 4.190577 1.096372 0.000000 15 H 2.508986 4.178438 1.093310 1.756888 0.000000 16 C 3.501485 2.200121 1.555777 2.199984 2.197707 17 H 4.191771 2.535276 2.198825 2.336611 2.920466 18 H 4.174408 2.508641 2.197423 2.925687 2.335786 19 C 3.958973 3.976425 4.605049 4.995464 5.481892 20 H 4.249360 4.284089 5.072450 5.630202 5.810158 21 O 4.295303 2.747345 4.223468 4.662738 5.161386 22 O 2.744975 4.313577 3.777707 4.036761 4.616901 23 H 4.793057 4.799589 5.494742 5.737840 6.425764 16 17 18 19 20 16 C 0.000000 17 H 1.096488 0.000000 18 H 1.093328 1.756881 0.000000 19 C 4.610629 5.010280 5.485497 0.000000 20 H 5.082441 5.650356 5.818866 1.099877 0.000000 21 O 3.780134 4.058421 4.613404 1.412984 2.061001 22 O 4.229123 4.667181 5.168515 1.413113 2.063114 23 H 5.497436 5.749215 6.426293 1.100970 1.797989 21 22 23 21 O 0.000000 22 O 2.302276 0.000000 23 H 2.060888 2.059046 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670787 -0.695022 1.466178 2 6 0 0.751766 -1.295408 0.081946 3 6 0 0.740699 1.291763 0.128128 4 6 0 0.664411 0.642746 1.489896 5 1 0 0.616731 -1.319018 2.352960 6 1 0 0.605780 1.233970 2.398589 7 6 0 -0.446088 -0.767131 -0.747480 8 1 0 -0.388211 -1.160409 -1.771702 9 6 0 -0.446183 0.782844 -0.728481 10 1 0 -0.370056 1.199352 -1.741709 11 1 0 0.717057 2.383586 0.180236 12 1 0 0.738373 -2.388510 0.096566 13 6 0 2.030704 0.794641 -0.584478 14 1 0 2.071449 1.203460 -1.600962 15 1 0 2.906114 1.180414 -0.055174 16 6 0 2.038702 -0.760890 -0.610918 17 1 0 2.091594 -1.132720 -1.641078 18 1 0 2.914947 -1.155107 -0.089234 19 6 0 -2.441946 -0.002629 0.168016 20 1 0 -2.629442 -0.005928 1.251789 21 8 0 -1.697415 -1.149823 -0.187153 22 8 0 -1.708849 1.152425 -0.185976 23 1 0 -3.401333 -0.005390 -0.372080 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0569060 1.1502861 1.0435530 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.7582165650 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.26D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007710 0.000005 0.001287 Ang= 0.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601809196 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0092 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 -0.000042387 -0.000349579 -0.000108690 2 6 -0.000446128 0.000154151 -0.000298271 3 6 -0.000538600 0.000213385 -0.000439174 4 6 -0.000104671 0.000147001 -0.000065856 5 1 -0.000047467 0.000033520 0.000028988 6 1 -0.000090486 0.000016243 -0.000002222 7 6 0.000045247 -0.000149063 0.000042203 8 1 0.000368290 0.000055628 0.000083833 9 6 -0.000382879 0.000010226 0.000037700 10 1 0.000214676 0.000130570 -0.000084199 11 1 -0.000056369 -0.000012920 0.000055582 12 1 -0.000014928 0.000013531 0.000040773 13 6 0.000647500 -0.000234785 0.000379091 14 1 -0.000261855 -0.000053313 -0.000200576 15 1 -0.000035249 0.000019897 0.000057492 16 6 0.000313737 0.000281421 0.000245757 17 1 -0.000609469 -0.000171171 -0.000013884 18 1 0.000003346 -0.000010808 -0.000044827 19 6 0.000289037 -0.000031167 0.000114362 20 1 0.000095282 0.000013040 0.000047317 21 8 0.000283075 0.000049616 -0.000107577 22 8 0.000407705 -0.000126175 0.000175094 23 1 -0.000037405 0.000000753 0.000057084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647500 RMS 0.000216051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873129 RMS 0.000174454 Search for a saddle point. Step number 54 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 43 44 46 47 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00265 0.00150 0.00239 0.00858 0.01389 Eigenvalues --- 0.01594 0.02053 0.02705 0.03122 0.03240 Eigenvalues --- 0.03885 0.04036 0.04292 0.04420 0.04653 Eigenvalues --- 0.05328 0.05714 0.06534 0.06623 0.07826 Eigenvalues --- 0.07971 0.08598 0.08793 0.09262 0.09576 Eigenvalues --- 0.10001 0.10838 0.11070 0.11803 0.12365 Eigenvalues --- 0.13049 0.14321 0.14722 0.16315 0.17706 Eigenvalues --- 0.18239 0.20808 0.21982 0.22900 0.24934 Eigenvalues --- 0.25483 0.26669 0.28215 0.28971 0.31032 Eigenvalues --- 0.31636 0.31917 0.32177 0.32984 0.33325 Eigenvalues --- 0.34759 0.34944 0.35078 0.35842 0.35943 Eigenvalues --- 0.36899 0.41251 0.44513 0.45096 0.47269 Eigenvalues --- 0.57461 0.64639 1.21871 Eigenvectors required to have negative eigenvalues: D76 D73 D75 D77 D72 1 -0.37082 0.36817 -0.34528 -0.34124 0.34028 D74 D54 D48 D47 D53 1 0.33689 0.22550 -0.21885 -0.20723 0.20026 RFO step: Lambda0=5.565249082D-06 Lambda=-3.32791593D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00786952 RMS(Int)= 0.00007242 Iteration 2 RMS(Cart)= 0.00009146 RMS(Int)= 0.00002294 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85538 -0.00010 0.00000 -0.00068 -0.00068 2.85470 R2 2.52844 0.00015 0.00000 0.00207 0.00207 2.53051 R3 2.05161 0.00001 0.00000 0.00000 0.00000 2.05161 R4 2.06600 -0.00001 0.00000 -0.00006 -0.00006 2.06594 R5 2.94092 0.00018 0.00000 0.00016 0.00015 2.94108 R6 2.85433 -0.00010 0.00000 0.00024 0.00024 2.85457 R7 2.92845 -0.00087 0.00000 -0.00137 -0.00138 2.92707 R8 2.06608 -0.00001 0.00000 0.00005 0.00005 2.06613 R9 2.93915 0.00006 0.00000 0.00081 0.00083 2.93997 R10 2.05164 0.00001 0.00000 -0.00007 -0.00007 2.05158 R11 2.07616 -0.00008 0.00000 0.00012 0.00012 2.07628 R12 2.92925 0.00001 0.00000 -0.00004 -0.00007 2.92918 R13 2.68995 -0.00039 0.00000 -0.00086 -0.00084 2.68911 R14 4.69294 -0.00051 0.00000 -0.04490 -0.04489 4.64805 R15 2.07518 0.00014 0.00000 0.00054 0.00054 2.07572 R16 2.68928 -0.00045 0.00000 -0.00051 -0.00054 2.68874 R17 4.62144 0.00011 0.00000 0.03462 0.03462 4.65606 R18 2.07184 0.00017 0.00000 0.00032 0.00031 2.07216 R19 2.06606 0.00000 0.00000 -0.00016 -0.00016 2.06589 R20 2.93999 -0.00006 0.00000 -0.00051 -0.00051 2.93948 R21 2.07206 0.00005 0.00000 0.00030 0.00030 2.07236 R22 2.06609 -0.00001 0.00000 -0.00006 -0.00006 2.06603 R23 2.07847 0.00003 0.00000 -0.00016 -0.00016 2.07831 R24 2.67015 -0.00005 0.00000 -0.00038 -0.00034 2.66981 R25 2.67040 -0.00007 0.00000 -0.00048 -0.00047 2.66993 R26 2.08053 0.00001 0.00000 0.00035 0.00035 2.08088 A1 1.99739 -0.00003 0.00000 -0.00052 -0.00052 1.99687 A2 2.12066 0.00006 0.00000 0.00069 0.00069 2.12135 A3 2.16511 -0.00003 0.00000 -0.00018 -0.00018 2.16494 A4 1.96532 -0.00009 0.00000 0.00052 0.00051 1.96584 A5 1.89199 0.00002 0.00000 0.00158 0.00158 1.89357 A6 1.93852 0.00005 0.00000 0.00206 0.00206 1.94057 A7 1.89501 -0.00047 0.00000 -0.00276 -0.00276 1.89225 A8 1.96604 0.00002 0.00000 -0.00100 -0.00100 1.96504 A9 1.89402 0.00014 0.00000 -0.00087 -0.00087 1.89315 A10 1.91531 0.00015 0.00000 0.00022 0.00022 1.91553 A11 1.85148 0.00012 0.00000 0.00488 0.00487 1.85635 A12 1.93795 0.00003 0.00000 -0.00019 -0.00019 1.93776 A13 1.99697 -0.00006 0.00000 -0.00035 -0.00035 1.99662 A14 2.16466 0.00004 0.00000 0.00038 0.00038 2.16504 A15 2.12155 0.00002 0.00000 -0.00004 -0.00004 2.12151 A16 1.94912 -0.00011 0.00000 -0.00128 -0.00123 1.94789 A17 1.89340 0.00018 0.00000 0.00084 0.00087 1.89427 A18 1.83791 -0.00005 0.00000 0.00024 0.00015 1.83805 A19 1.57037 -0.00012 0.00000 0.00999 0.00998 1.58036 A20 1.91252 -0.00006 0.00000 -0.00054 -0.00054 1.91197 A21 1.90962 0.00011 0.00000 0.00117 0.00116 1.91078 A22 1.96442 -0.00052 0.00000 -0.00701 -0.00697 1.95745 A23 1.94759 -0.00001 0.00000 0.00159 0.00161 1.94921 A24 1.83839 0.00016 0.00000 0.00016 0.00008 1.83846 A25 1.89098 0.00032 0.00000 0.00459 0.00460 1.89558 A26 1.58754 -0.00013 0.00000 -0.00796 -0.00795 1.57959 A27 1.91392 -0.00006 0.00000 0.00124 0.00126 1.91517 A28 1.90658 -0.00001 0.00000 -0.00148 -0.00148 1.90511 A29 1.90882 -0.00005 0.00000 -0.00062 -0.00063 1.90819 A30 1.86244 0.00012 0.00000 0.00087 0.00087 1.86331 A31 1.93572 -0.00010 0.00000 -0.00063 -0.00064 1.93508 A32 1.93575 0.00010 0.00000 0.00063 0.00065 1.93639 A33 1.58643 -0.00013 0.00000 -0.00483 -0.00484 1.58158 A34 1.90878 -0.00001 0.00000 0.00056 0.00056 1.90934 A35 1.91952 -0.00029 0.00000 -0.00525 -0.00524 1.91427 A36 1.90337 0.00020 0.00000 0.00213 0.00212 1.90549 A37 1.93400 0.00013 0.00000 0.00149 0.00148 1.93548 A38 1.93534 -0.00003 0.00000 0.00036 0.00037 1.93571 A39 1.86226 0.00000 0.00000 0.00064 0.00065 1.86291 A40 1.57583 -0.00020 0.00000 0.00812 0.00811 1.58394 A41 1.91248 -0.00004 0.00000 0.00081 0.00082 1.91329 A42 1.91530 -0.00003 0.00000 -0.00246 -0.00245 1.91285 A43 1.91222 0.00002 0.00000 0.00002 0.00002 1.91223 A44 1.90425 0.00010 0.00000 0.00035 0.00030 1.90454 A45 1.91114 -0.00001 0.00000 -0.00102 -0.00101 1.91014 A46 1.90840 -0.00004 0.00000 0.00231 0.00233 1.91073 A47 1.92183 -0.00005 0.00000 0.00003 -0.00003 1.92181 A48 1.92145 -0.00016 0.00000 0.00040 0.00023 1.92169 D1 -3.12510 0.00000 0.00000 0.00267 0.00268 -3.12242 D2 1.00621 -0.00002 0.00000 -0.00143 -0.00143 1.00479 D3 0.01005 -0.00003 0.00000 0.00186 0.00186 0.01192 D4 -2.14182 -0.00005 0.00000 -0.00224 -0.00224 -2.14406 D5 -0.00093 0.00003 0.00000 0.00076 0.00076 -0.00017 D6 3.13634 -0.00008 0.00000 -0.00163 -0.00164 3.13471 D7 -3.13590 0.00005 0.00000 0.00159 0.00159 -3.13431 D8 0.00138 -0.00005 0.00000 -0.00080 -0.00080 0.00058 D9 -0.95398 -0.00012 0.00000 0.00321 0.00320 -0.95077 D10 -3.08159 -0.00009 0.00000 0.00435 0.00436 -3.07723 D11 1.16508 -0.00004 0.00000 0.00533 0.00533 1.17042 D12 -3.12192 -0.00005 0.00000 0.00009 0.00009 -3.12183 D13 1.03366 -0.00002 0.00000 0.00124 0.00124 1.03490 D14 -1.00286 0.00003 0.00000 0.00221 0.00221 -1.00064 D15 1.00021 -0.00006 0.00000 0.00226 0.00224 1.00245 D16 -2.13718 0.00004 0.00000 0.00458 0.00457 -2.13262 D17 3.12522 -0.00018 0.00000 -0.00004 -0.00005 3.12517 D18 -0.01217 -0.00008 0.00000 0.00228 0.00228 -0.00989 D19 -1.00488 -0.00003 0.00000 -0.00159 -0.00159 -1.00647 D20 2.14091 0.00007 0.00000 0.00073 0.00074 2.14165 D21 -0.94192 -0.00014 0.00000 -0.00919 -0.00917 -0.95109 D22 -3.08245 -0.00015 0.00000 -0.01158 -0.01158 -3.09403 D23 1.09742 -0.00029 0.00000 -0.01361 -0.01364 1.08378 D24 -3.09765 0.00005 0.00000 -0.00630 -0.00628 -3.10393 D25 1.04501 0.00003 0.00000 -0.00869 -0.00869 1.03632 D26 -1.05831 -0.00011 0.00000 -0.01071 -0.01075 -1.06906 D27 1.09074 -0.00014 0.00000 -0.00903 -0.00902 1.08173 D28 -1.04979 -0.00016 0.00000 -0.01141 -0.01143 -1.06122 D29 3.13008 -0.00030 0.00000 -0.01344 -0.01348 3.11659 D30 3.07754 -0.00028 0.00000 0.00349 0.00347 3.08101 D31 -1.17025 -0.00017 0.00000 0.00440 0.00439 -1.16586 D32 0.95135 -0.00009 0.00000 0.00387 0.00387 0.95522 D33 1.04421 0.00013 0.00000 0.00459 0.00459 1.04880 D34 3.07961 0.00024 0.00000 0.00550 0.00551 3.08512 D35 -1.08198 0.00033 0.00000 0.00497 0.00498 -1.07700 D36 -1.03577 -0.00013 0.00000 0.00149 0.00148 -1.03429 D37 0.99963 -0.00002 0.00000 0.00241 0.00240 1.00203 D38 3.12123 0.00006 0.00000 0.00187 0.00188 3.12310 D39 1.55834 0.00024 0.00000 0.00260 0.00261 1.56095 D40 -2.70695 0.00023 0.00000 0.00268 0.00262 -2.70433 D41 -2.13575 -0.00031 0.00000 0.01601 0.01602 -2.11974 D42 -0.01795 -0.00022 0.00000 0.01817 0.01818 0.00022 D43 2.03024 0.00024 0.00000 0.02455 0.02454 2.05478 D44 2.09585 -0.00044 0.00000 0.01553 0.01553 2.11138 D45 -2.06954 -0.00035 0.00000 0.01768 0.01769 -2.05184 D46 -0.02134 0.00012 0.00000 0.02406 0.02406 0.00272 D47 -2.09233 -0.00008 0.00000 -0.00988 -0.00989 -2.10222 D48 -0.00341 -0.00015 0.00000 -0.01082 -0.01082 -0.01423 D49 0.02017 -0.00009 0.00000 -0.00583 -0.00584 0.01432 D50 0.55281 0.00007 0.00000 0.00462 0.00459 0.55740 D51 -1.56667 0.00008 0.00000 0.00346 0.00342 -1.56325 D52 2.70035 -0.00030 0.00000 -0.00036 -0.00034 2.70001 D53 -2.04434 0.00021 0.00000 -0.02454 -0.02453 -2.06887 D54 0.03867 -0.00005 0.00000 -0.02893 -0.02893 0.00974 D55 2.12484 0.00018 0.00000 -0.02468 -0.02467 2.10017 D56 -0.00686 0.00007 0.00000 -0.00556 -0.00555 -0.01241 D57 -0.54253 0.00007 0.00000 0.00308 0.00307 -0.53946 D58 -2.60555 0.00005 0.00000 0.00367 0.00366 -2.60189 D59 1.56747 -0.00010 0.00000 0.00272 0.00270 1.57017 D60 0.00205 0.00017 0.00000 -0.00472 -0.00472 -0.00267 D61 2.12092 -0.00012 0.00000 -0.00994 -0.00994 2.11098 D62 -2.09756 -0.00006 0.00000 -0.00795 -0.00795 -2.10551 D63 -2.11096 0.00034 0.00000 -0.00546 -0.00546 -2.11642 D64 0.00791 0.00005 0.00000 -0.01068 -0.01068 -0.00277 D65 2.07261 0.00011 0.00000 -0.00869 -0.00869 2.06392 D66 2.10595 0.00018 0.00000 -0.00655 -0.00656 2.09939 D67 -2.05837 -0.00011 0.00000 -0.01177 -0.01178 -2.07015 D68 0.00633 -0.00005 0.00000 -0.00979 -0.00979 -0.00346 D69 0.53627 -0.00028 0.00000 0.00210 0.00212 0.53839 D70 -1.57628 -0.00016 0.00000 0.00390 0.00393 -1.57235 D71 2.59835 -0.00019 0.00000 0.00220 0.00222 2.60057 D72 -2.06970 0.00012 0.00000 -0.00443 -0.00442 -2.07412 D73 0.02761 0.00012 0.00000 -0.00673 -0.00674 0.02087 D74 2.11570 0.00013 0.00000 -0.00432 -0.00432 2.11138 D75 2.05321 -0.00005 0.00000 0.02307 0.02307 2.07628 D76 -0.04236 -0.00004 0.00000 0.02337 0.02337 -0.01899 D77 -2.13215 -0.00007 0.00000 0.02301 0.02302 -2.10913 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.046563 0.001800 NO RMS Displacement 0.007848 0.001200 NO Predicted change in Energy=-1.402815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070184 -0.666705 1.514778 2 6 0 1.097105 -1.279223 0.134151 3 6 0 1.146578 1.307602 0.157439 4 6 0 1.095663 0.672084 1.526878 5 1 0 1.026539 -1.281838 2.408297 6 1 0 1.075667 1.272258 2.431325 7 6 0 -0.109332 -0.729762 -0.667434 8 1 0 -0.079110 -1.126304 -1.691656 9 6 0 -0.079203 0.819946 -0.654263 10 1 0 -0.033486 1.233595 -1.670795 11 1 0 1.149828 2.400067 0.201290 12 1 0 1.056034 -2.371450 0.157567 13 6 0 2.404872 0.775090 -0.586562 14 1 0 2.428890 1.175896 -1.606940 15 1 0 3.302304 1.142966 -0.082163 16 6 0 2.373921 -0.780027 -0.602580 17 1 0 2.379541 -1.160768 -1.630994 18 1 0 3.257833 -1.192961 -0.109137 19 6 0 -2.064692 0.075566 0.297739 20 1 0 -2.231822 0.068470 1.384736 21 8 0 -1.355838 -1.086398 -0.080916 22 8 0 -1.309176 1.215186 -0.058140 23 1 0 -3.033991 0.099995 -0.224189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510640 0.000000 3 C 2.397101 2.587402 0.000000 4 C 1.339087 2.397350 1.510576 0.000000 5 H 1.085665 2.275241 3.433070 2.144642 0.000000 6 H 2.144683 3.433295 2.275266 1.085648 2.554672 7 C 2.481387 1.549173 2.531517 2.869180 3.324923 8 H 3.437052 2.177255 3.293229 3.869529 4.249266 9 C 2.869836 2.532154 1.548937 2.481844 3.875491 10 H 3.870027 3.293983 2.177262 3.437352 4.908162 11 H 3.337167 3.680280 1.093350 2.178541 4.294474 12 H 2.179077 1.093250 3.680165 3.337616 2.500781 13 C 2.876768 2.539662 1.555766 2.488226 3.885863 14 H 3.871226 3.291301 2.185109 3.442694 4.912146 15 H 3.287475 3.282787 2.175240 2.771283 4.154657 16 C 2.489131 1.556350 2.538147 2.877006 3.336559 17 H 3.443021 2.185042 3.288090 3.870381 4.261589 18 H 2.774861 2.176092 3.283484 3.290884 3.365122 19 C 3.443776 3.443715 3.442362 3.443030 3.981546 20 H 3.385356 3.802893 3.802012 3.384776 3.672591 21 O 2.933933 2.469892 3.471330 3.418643 3.451101 22 O 3.417153 3.471201 2.466930 2.930954 4.215922 23 H 4.522840 4.369966 4.368194 4.521898 5.032628 6 7 8 9 10 6 H 0.000000 7 C 3.874869 0.000000 8 H 4.907706 1.098721 0.000000 9 C 3.325532 1.550057 2.205464 0.000000 10 H 4.249601 2.206186 2.360432 1.098423 0.000000 11 H 2.500101 3.483676 4.186744 2.176987 2.503117 12 H 4.294993 2.175740 2.501712 3.483222 4.186444 13 C 3.334906 2.931270 3.317635 2.485402 2.707653 14 H 4.260057 3.310102 3.405490 2.706441 2.463880 15 H 3.360394 3.935596 4.378814 3.444739 3.695871 16 C 3.886118 2.484608 2.706169 2.929231 3.315323 17 H 4.911429 2.703461 2.459640 3.304943 3.399597 18 H 4.158497 3.444423 3.693778 3.935068 4.377183 19 C 3.980718 2.324553 3.056913 2.324344 3.056461 20 H 3.672047 3.058356 3.940285 3.058759 3.940364 21 O 4.217443 1.423015 2.055750 2.364883 3.107844 22 O 3.447922 2.365098 3.108699 1.422819 2.056303 23 H 5.031425 3.072230 3.519743 3.071493 3.518629 11 12 13 14 15 11 H 0.000000 12 H 4.772639 0.000000 13 C 2.199181 3.503399 0.000000 14 H 2.530671 4.193076 1.096538 0.000000 15 H 2.508745 4.177837 1.093222 1.757522 0.000000 16 C 3.501087 2.201653 1.555508 2.199408 2.197870 17 H 4.189153 2.533056 2.199779 2.337309 2.925331 18 H 4.177308 2.511551 2.197430 2.922677 2.336506 19 C 3.968091 3.968181 4.609591 5.003080 5.485282 20 H 4.274628 4.274242 5.087658 5.647898 5.825194 21 O 4.302725 2.743239 4.226554 4.665929 5.164141 22 O 2.741887 4.301709 3.777177 4.046414 4.612108 23 H 4.793298 4.793963 5.492568 5.736954 6.423130 16 17 18 19 20 16 C 0.000000 17 H 1.096645 0.000000 18 H 1.093298 1.757407 0.000000 19 C 4.609110 4.999974 5.486709 0.000000 20 H 5.087459 5.645381 5.827450 1.099794 0.000000 21 O 3.778504 4.044914 4.614988 1.412803 2.061360 22 O 4.224037 4.661079 5.163268 1.412865 2.061098 23 H 5.492097 5.733668 6.424330 1.101157 1.798085 21 22 23 21 O 0.000000 22 O 2.302169 0.000000 23 H 2.060158 2.060634 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666903 -0.668649 1.478796 2 6 0 0.746245 -1.294287 0.106093 3 6 0 0.746150 1.293114 0.103552 4 6 0 0.666727 0.670436 1.477526 5 1 0 0.608451 -1.275558 2.377080 6 1 0 0.608636 1.279113 2.374616 7 6 0 -0.446094 -0.776102 -0.736373 8 1 0 -0.378083 -1.182194 -1.755025 9 6 0 -0.445637 0.773953 -0.738660 10 1 0 -0.377668 1.178237 -1.757712 11 1 0 0.727470 2.385824 0.135961 12 1 0 0.725131 -2.386812 0.139804 13 6 0 2.035748 0.777444 -0.597468 14 1 0 2.082389 1.168433 -1.620868 15 1 0 2.910748 1.167487 -0.070802 16 6 0 2.034656 -0.778063 -0.597993 17 1 0 2.077907 -1.168871 -1.621726 18 1 0 2.911214 -1.169016 -0.074445 19 6 0 -2.444028 0.001154 0.162337 20 1 0 -2.643099 0.001702 1.243964 21 8 0 -1.702460 -1.150717 -0.183038 22 8 0 -1.699963 1.151451 -0.183164 23 1 0 -3.397740 0.001770 -0.388098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0577311 1.1506817 1.0436327 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.8321247763 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.24D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007519 0.000225 0.001345 Ang= 0.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601819185 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0092 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 -0.000032043 0.000948861 0.000008946 2 6 -0.000467106 0.000228081 -0.000096647 3 6 -0.000022585 0.000326955 -0.000067152 4 6 -0.000104127 -0.001077800 -0.000096816 5 1 -0.000019518 0.000029148 0.000022103 6 1 -0.000051256 -0.000025785 0.000016667 7 6 -0.000147831 0.000106108 -0.000510798 8 1 0.000073614 0.000006100 0.000112241 9 6 0.000103368 0.000020833 0.000204158 10 1 0.000022960 -0.000011613 -0.000068609 11 1 -0.000048270 -0.000012420 0.000026951 12 1 0.000267515 -0.000028234 0.000049137 13 6 0.000062855 -0.000230236 0.000140059 14 1 -0.000270534 0.000000635 -0.000064046 15 1 0.000028564 -0.000005895 -0.000009505 16 6 0.000260870 -0.000213677 0.000221785 17 1 -0.000254418 0.000072915 -0.000019208 18 1 -0.000037249 -0.000051136 -0.000003225 19 6 0.000081857 0.000015505 0.000070053 20 1 0.000047151 0.000000555 0.000028255 21 8 0.000437848 -0.000102095 0.000061915 22 8 0.000097227 -0.000007309 -0.000076736 23 1 -0.000028893 0.000010504 0.000050472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077800 RMS 0.000227149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962918 RMS 0.000127202 Search for a saddle point. Step number 55 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 43 44 46 47 48 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00242 0.00140 0.00217 0.00807 0.01386 Eigenvalues --- 0.01596 0.02047 0.02705 0.03129 0.03253 Eigenvalues --- 0.03886 0.04035 0.04292 0.04436 0.04660 Eigenvalues --- 0.05327 0.05717 0.06535 0.06625 0.07824 Eigenvalues --- 0.07972 0.08601 0.08798 0.09264 0.09582 Eigenvalues --- 0.10004 0.10848 0.11072 0.11803 0.12376 Eigenvalues --- 0.13075 0.14317 0.14718 0.16315 0.17721 Eigenvalues --- 0.18253 0.20802 0.21982 0.22908 0.24943 Eigenvalues --- 0.25484 0.26678 0.28214 0.28984 0.31052 Eigenvalues --- 0.31637 0.31911 0.32184 0.32983 0.33313 Eigenvalues --- 0.34760 0.34944 0.35078 0.35841 0.35946 Eigenvalues --- 0.36924 0.41259 0.44531 0.45093 0.47255 Eigenvalues --- 0.57587 0.64644 1.21847 Eigenvectors required to have negative eigenvalues: D73 D76 D72 D74 D75 1 0.37657 -0.36396 0.34913 0.34572 -0.33634 D77 D48 D47 D54 D55 1 -0.33287 -0.23762 -0.22067 0.20761 0.18521 RFO step: Lambda0=1.646197889D-06 Lambda=-1.31829934D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00369322 RMS(Int)= 0.00001389 Iteration 2 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85470 -0.00002 0.00000 -0.00033 -0.00032 2.85437 R2 2.53051 -0.00096 0.00000 -0.00354 -0.00354 2.52697 R3 2.05161 0.00000 0.00000 0.00007 0.00007 2.05168 R4 2.06594 0.00002 0.00000 0.00011 0.00011 2.06605 R5 2.94108 0.00003 0.00000 -0.00103 -0.00103 2.94004 R6 2.85457 0.00005 0.00000 -0.00005 -0.00005 2.85453 R7 2.92707 -0.00033 0.00000 0.00037 0.00037 2.92744 R8 2.06613 -0.00001 0.00000 -0.00006 -0.00006 2.06607 R9 2.93997 -0.00007 0.00000 -0.00084 -0.00084 2.93913 R10 2.05158 0.00000 0.00000 0.00004 0.00004 2.05162 R11 2.07628 -0.00015 0.00000 -0.00009 -0.00009 2.07619 R12 2.92918 -0.00005 0.00000 0.00036 0.00036 2.92954 R13 2.68911 -0.00033 0.00000 -0.00026 -0.00026 2.68885 R14 4.64805 -0.00023 0.00000 -0.00284 -0.00284 4.64521 R15 2.07572 0.00003 0.00000 0.00022 0.00022 2.07594 R16 2.68874 -0.00018 0.00000 0.00003 0.00003 2.68877 R17 4.65606 -0.00002 0.00000 0.00460 0.00460 4.66066 R18 2.07216 0.00009 0.00000 -0.00002 -0.00002 2.07213 R19 2.06589 0.00002 0.00000 0.00019 0.00019 2.06608 R20 2.93948 -0.00006 0.00000 -0.00015 -0.00015 2.93933 R21 2.07236 0.00004 0.00000 0.00001 0.00002 2.07238 R22 2.06603 -0.00001 0.00000 -0.00007 -0.00007 2.06596 R23 2.07831 0.00002 0.00000 -0.00020 -0.00020 2.07811 R24 2.66981 0.00007 0.00000 0.00094 0.00095 2.67076 R25 2.66993 0.00001 0.00000 -0.00029 -0.00029 2.66964 R26 2.08088 0.00000 0.00000 0.00022 0.00022 2.08110 A1 1.99687 0.00003 0.00000 0.00056 0.00056 1.99743 A2 2.12135 0.00002 0.00000 -0.00012 -0.00012 2.12124 A3 2.16494 -0.00005 0.00000 -0.00046 -0.00046 2.16448 A4 1.96584 0.00003 0.00000 -0.00024 -0.00024 1.96559 A5 1.89357 0.00007 0.00000 -0.00016 -0.00016 1.89341 A6 1.94057 -0.00019 0.00000 -0.00353 -0.00354 1.93704 A7 1.89225 -0.00018 0.00000 -0.00270 -0.00270 1.88955 A8 1.96504 0.00002 0.00000 0.00058 0.00058 1.96562 A9 1.89315 0.00005 0.00000 0.00179 0.00179 1.89494 A10 1.91553 0.00004 0.00000 -0.00059 -0.00060 1.91494 A11 1.85635 -0.00001 0.00000 0.00001 0.00001 1.85635 A12 1.93776 0.00008 0.00000 0.00081 0.00082 1.93858 A13 1.99662 0.00012 0.00000 0.00063 0.00062 1.99724 A14 2.16504 -0.00010 0.00000 -0.00077 -0.00077 2.16427 A15 2.12151 -0.00003 0.00000 0.00013 0.00014 2.12165 A16 1.94789 0.00008 0.00000 0.00130 0.00130 1.94919 A17 1.89427 0.00008 0.00000 0.00120 0.00120 1.89547 A18 1.83805 0.00002 0.00000 0.00026 0.00026 1.83831 A19 1.58036 -0.00020 0.00000 0.00049 0.00049 1.58085 A20 1.91197 0.00003 0.00000 -0.00010 -0.00011 1.91187 A21 1.91078 0.00016 0.00000 0.00264 0.00264 1.91342 A22 1.95745 -0.00027 0.00000 -0.00180 -0.00179 1.95566 A23 1.94921 -0.00013 0.00000 -0.00029 -0.00028 1.94892 A24 1.83846 0.00010 0.00000 -0.00022 -0.00023 1.83823 A25 1.89558 0.00011 0.00000 -0.00040 -0.00039 1.89519 A26 1.57959 -0.00016 0.00000 -0.00513 -0.00513 1.57445 A27 1.91517 -0.00006 0.00000 -0.00092 -0.00092 1.91425 A28 1.90511 0.00002 0.00000 0.00018 0.00019 1.90529 A29 1.90819 -0.00003 0.00000 0.00114 0.00114 1.90932 A30 1.86331 0.00006 0.00000 -0.00035 -0.00035 1.86297 A31 1.93508 0.00004 0.00000 -0.00019 -0.00019 1.93489 A32 1.93639 -0.00002 0.00000 0.00008 0.00008 1.93648 A33 1.58158 0.00000 0.00000 0.00271 0.00271 1.58429 A34 1.90934 -0.00014 0.00000 -0.00108 -0.00108 1.90826 A35 1.91427 0.00005 0.00000 -0.00071 -0.00072 1.91356 A36 1.90549 0.00008 0.00000 0.00075 0.00075 1.90624 A37 1.93548 -0.00002 0.00000 -0.00284 -0.00284 1.93264 A38 1.93571 0.00005 0.00000 0.00206 0.00206 1.93777 A39 1.86291 0.00000 0.00000 0.00191 0.00191 1.86483 A40 1.58394 0.00001 0.00000 0.00157 0.00157 1.58551 A41 1.91329 -0.00001 0.00000 -0.00049 -0.00049 1.91280 A42 1.91285 -0.00003 0.00000 -0.00060 -0.00060 1.91225 A43 1.91223 0.00000 0.00000 -0.00026 -0.00026 1.91198 A44 1.90454 0.00003 0.00000 -0.00007 -0.00009 1.90445 A45 1.91014 0.00000 0.00000 0.00041 0.00041 1.91055 A46 1.91073 0.00001 0.00000 0.00102 0.00102 1.91175 A47 1.92181 -0.00002 0.00000 -0.00015 -0.00017 1.92164 A48 1.92169 -0.00013 0.00000 0.00040 0.00037 1.92206 D1 -3.12242 -0.00011 0.00000 -0.00373 -0.00373 -3.12615 D2 1.00479 0.00006 0.00000 0.00107 0.00107 1.00586 D3 0.01192 -0.00013 0.00000 -0.00604 -0.00605 0.00587 D4 -2.14406 0.00004 0.00000 -0.00125 -0.00125 -2.14531 D5 -0.00017 -0.00002 0.00000 -0.00073 -0.00073 -0.00091 D6 3.13471 -0.00006 0.00000 -0.00216 -0.00216 3.13255 D7 -3.13431 0.00000 0.00000 0.00165 0.00165 -3.13266 D8 0.00058 -0.00004 0.00000 0.00022 0.00022 0.00080 D9 -0.95077 0.00000 0.00000 -0.00323 -0.00322 -0.95399 D10 -3.07723 0.00009 0.00000 0.00144 0.00144 -3.07579 D11 1.17042 0.00002 0.00000 -0.00090 -0.00089 1.16952 D12 -3.12183 0.00004 0.00000 -0.00044 -0.00044 -3.12227 D13 1.03490 0.00013 0.00000 0.00422 0.00422 1.03911 D14 -1.00064 0.00006 0.00000 0.00189 0.00189 -0.99876 D15 1.00245 -0.00005 0.00000 0.00269 0.00269 1.00515 D16 -2.13262 -0.00001 0.00000 0.00409 0.00409 -2.12853 D17 3.12517 -0.00011 0.00000 0.00045 0.00045 3.12562 D18 -0.00989 -0.00008 0.00000 0.00184 0.00184 -0.00805 D19 -1.00647 0.00003 0.00000 0.00316 0.00317 -1.00330 D20 2.14165 0.00007 0.00000 0.00456 0.00456 2.14621 D21 -0.95109 -0.00012 0.00000 -0.00487 -0.00487 -0.95596 D22 -3.09403 -0.00008 0.00000 -0.00617 -0.00617 -3.10020 D23 1.08378 -0.00014 0.00000 -0.00630 -0.00630 1.07748 D24 -3.10393 -0.00004 0.00000 -0.00346 -0.00346 -3.10739 D25 1.03632 -0.00001 0.00000 -0.00476 -0.00476 1.03156 D26 -1.06906 -0.00007 0.00000 -0.00489 -0.00489 -1.07395 D27 1.08173 -0.00016 0.00000 -0.00412 -0.00412 1.07761 D28 -1.06122 -0.00012 0.00000 -0.00541 -0.00541 -1.06663 D29 3.11659 -0.00018 0.00000 -0.00554 -0.00555 3.11105 D30 3.08101 -0.00017 0.00000 -0.00591 -0.00591 3.07510 D31 -1.16586 -0.00012 0.00000 -0.00675 -0.00675 -1.17261 D32 0.95522 -0.00016 0.00000 -0.00582 -0.00582 0.94940 D33 1.04880 0.00003 0.00000 -0.00366 -0.00366 1.04514 D34 3.08512 0.00007 0.00000 -0.00449 -0.00449 3.08062 D35 -1.07700 0.00004 0.00000 -0.00356 -0.00357 -1.08056 D36 -1.03429 -0.00006 0.00000 -0.00339 -0.00340 -1.03768 D37 1.00203 -0.00002 0.00000 -0.00423 -0.00423 0.99780 D38 3.12310 -0.00005 0.00000 -0.00330 -0.00330 3.11980 D39 1.56095 0.00019 0.00000 0.00253 0.00252 1.56348 D40 -2.70433 0.00030 0.00000 0.00430 0.00429 -2.70004 D41 -2.11974 -0.00019 0.00000 0.00468 0.00468 -2.11506 D42 0.00022 -0.00006 0.00000 0.00775 0.00775 0.00797 D43 2.05478 0.00006 0.00000 0.00700 0.00700 2.06178 D44 2.11138 -0.00033 0.00000 0.00242 0.00242 2.11380 D45 -2.05184 -0.00020 0.00000 0.00550 0.00549 -2.04635 D46 0.00272 -0.00008 0.00000 0.00474 0.00474 0.00745 D47 -2.10222 -0.00010 0.00000 -0.00022 -0.00022 -2.10244 D48 -0.01423 0.00005 0.00000 0.00204 0.00205 -0.01218 D49 0.01432 -0.00003 0.00000 -0.00142 -0.00142 0.01290 D50 0.55740 0.00006 0.00000 0.00411 0.00411 0.56151 D51 -1.56325 0.00000 0.00000 0.00262 0.00262 -1.56063 D52 2.70001 -0.00012 0.00000 0.00330 0.00330 2.70331 D53 -2.06887 0.00014 0.00000 -0.00863 -0.00863 -2.07750 D54 0.00974 0.00009 0.00000 -0.00986 -0.00987 -0.00013 D55 2.10017 0.00005 0.00000 -0.01053 -0.01053 2.08964 D56 -0.01241 0.00004 0.00000 -0.00545 -0.00545 -0.01786 D57 -0.53946 0.00000 0.00000 0.00355 0.00355 -0.53591 D58 -2.60189 -0.00002 0.00000 0.00402 0.00402 -2.59787 D59 1.57017 -0.00005 0.00000 0.00424 0.00424 1.57441 D60 -0.00267 0.00005 0.00000 0.00552 0.00552 0.00285 D61 2.11098 0.00001 0.00000 0.00210 0.00210 2.11308 D62 -2.10551 0.00002 0.00000 0.00398 0.00398 -2.10153 D63 -2.11642 0.00012 0.00000 0.00604 0.00604 -2.11038 D64 -0.00277 0.00007 0.00000 0.00262 0.00262 -0.00015 D65 2.06392 0.00008 0.00000 0.00450 0.00451 2.06842 D66 2.09939 0.00004 0.00000 0.00654 0.00654 2.10593 D67 -2.07015 -0.00001 0.00000 0.00312 0.00312 -2.06702 D68 -0.00346 0.00000 0.00000 0.00501 0.00500 0.00155 D69 0.53839 -0.00016 0.00000 0.00026 0.00026 0.53866 D70 -1.57235 0.00000 0.00000 0.00391 0.00391 -1.56843 D71 2.60057 -0.00005 0.00000 0.00186 0.00186 2.60243 D72 -2.07412 0.00003 0.00000 -0.00719 -0.00719 -2.08131 D73 0.02087 0.00001 0.00000 -0.00827 -0.00827 0.01260 D74 2.11138 0.00004 0.00000 -0.00683 -0.00683 2.10455 D75 2.07628 -0.00007 0.00000 0.01053 0.01053 2.08681 D76 -0.01899 -0.00006 0.00000 0.01154 0.01154 -0.00745 D77 -2.10913 -0.00009 0.00000 0.01048 0.01048 -2.09865 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.019931 0.001800 NO RMS Displacement 0.003692 0.001200 NO Predicted change in Energy=-5.780292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069682 -0.664782 1.514674 2 6 0 1.097139 -1.278388 0.134729 3 6 0 1.149180 1.308059 0.157285 4 6 0 1.095935 0.672121 1.526413 5 1 0 1.022907 -1.279214 2.408560 6 1 0 1.073718 1.271907 2.431090 7 6 0 -0.108637 -0.727737 -0.669221 8 1 0 -0.076901 -1.122808 -1.693915 9 6 0 -0.079249 0.822133 -0.651818 10 1 0 -0.040266 1.238459 -1.667664 11 1 0 1.153496 2.400499 0.200894 12 1 0 1.059109 -2.370756 0.159421 13 6 0 2.404677 0.773228 -0.588840 14 1 0 2.424464 1.171095 -1.610445 15 1 0 3.303943 1.143452 -0.089234 16 6 0 2.375179 -0.781877 -0.600535 17 1 0 2.380059 -1.162530 -1.628994 18 1 0 3.258332 -1.194680 -0.105711 19 6 0 -2.064828 0.074083 0.297581 20 1 0 -2.237676 0.061601 1.383530 21 8 0 -1.354234 -1.086912 -0.082648 22 8 0 -1.306141 1.214699 -0.047593 23 1 0 -3.031584 0.101634 -0.229127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510468 0.000000 3 C 2.396023 2.587069 0.000000 4 C 1.337212 2.396095 1.510551 0.000000 5 H 1.085700 2.275042 3.431933 2.142713 0.000000 6 H 2.142569 3.431884 2.275344 1.085669 2.551726 7 C 2.482297 1.550306 2.531735 2.869043 3.325245 8 H 3.437948 2.178650 3.292314 3.868828 4.250217 9 C 2.867864 2.532732 1.549132 2.479567 3.872508 10 H 3.870606 3.298004 2.179464 3.437124 4.907608 11 H 3.336014 3.679913 1.093318 2.178900 4.293149 12 H 2.178800 1.093308 3.679918 3.336033 2.500280 13 C 2.876605 2.538176 1.555320 2.489443 3.886671 14 H 3.869399 3.287460 2.184028 3.442941 4.911290 15 H 3.291528 3.284121 2.175056 2.776287 4.160698 16 C 2.488401 1.555803 2.538739 2.876540 3.336260 17 H 3.442018 2.184039 3.287805 3.869304 4.261140 18 H 2.774280 2.176138 3.283503 3.290097 3.365387 19 C 3.442730 3.442925 3.445610 3.443559 3.977656 20 H 3.388724 3.804743 3.811578 3.392066 3.671495 21 O 2.933428 2.468429 3.472828 3.418567 3.448753 22 O 3.408469 3.467633 2.465622 2.922645 4.204373 23 H 4.522015 4.368433 4.368474 4.521482 5.030212 6 7 8 9 10 6 H 0.000000 7 C 3.874077 0.000000 8 H 4.906552 1.098675 0.000000 9 C 3.322040 1.550246 2.206528 0.000000 10 H 4.247571 2.206239 2.361697 1.098540 0.000000 11 H 2.500771 3.483668 4.185435 2.176699 2.503380 12 H 4.292981 2.179401 2.506541 3.485470 4.192051 13 C 3.337680 2.928499 3.312759 2.485206 2.712572 14 H 4.262474 3.302737 3.394965 2.703576 2.466314 15 H 3.367853 3.934900 4.375048 3.444667 3.699216 16 C 3.886204 2.485356 2.706366 2.932524 3.324891 17 H 4.910936 2.702558 2.458139 3.307863 3.409430 18 H 4.158359 3.445586 3.694772 3.937666 4.386412 19 C 3.979588 2.324716 3.057851 2.324534 3.052345 20 H 3.677982 3.060988 3.942391 3.062655 3.939973 21 O 4.216380 1.422880 2.056466 2.365162 3.105824 22 O 3.436695 2.365057 3.112129 1.422835 2.056121 23 H 5.029891 3.070042 3.517814 3.068236 3.508525 11 12 13 14 15 11 H 0.000000 12 H 4.772368 0.000000 13 C 2.199351 3.500726 0.000000 14 H 2.531352 4.188237 1.096525 0.000000 15 H 2.507741 4.177411 1.093321 1.757364 0.000000 16 C 3.501759 2.198660 1.555429 2.199193 2.197936 17 H 4.189047 2.530444 2.197654 2.334121 2.922665 18 H 4.177278 2.507993 2.198819 2.925142 2.338635 19 C 3.972300 3.969295 4.609883 4.999774 5.487884 20 H 4.285921 4.275932 5.093928 5.650700 5.835150 21 O 4.304781 2.744280 4.224425 4.659541 5.164608 22 O 2.741839 4.300319 3.775979 4.044975 4.610822 23 H 4.794225 4.795566 5.489387 5.728896 6.422138 16 17 18 19 20 16 C 0.000000 17 H 1.096654 0.000000 18 H 1.093259 1.758633 0.000000 19 C 4.610091 4.999792 5.487116 0.000000 20 H 5.091798 5.647767 5.831140 1.099690 0.000000 21 O 3.777536 4.042505 4.613883 1.413303 2.061366 22 O 4.224237 4.662630 5.161676 1.412713 2.060462 23 H 5.491050 5.730935 6.423295 1.101271 1.797931 21 22 23 21 O 0.000000 22 O 2.302381 0.000000 23 H 2.060971 2.061316 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664227 -0.660497 1.481398 2 6 0 0.745555 -1.293033 0.112165 3 6 0 0.747989 1.293996 0.097971 4 6 0 0.664836 0.676695 1.474121 5 1 0 0.601699 -1.262935 2.382455 6 1 0 0.603572 1.288754 2.368721 7 6 0 -0.445207 -0.777305 -0.736103 8 1 0 -0.374621 -1.186230 -1.753396 9 6 0 -0.445663 0.772934 -0.740778 10 1 0 -0.383440 1.175438 -1.761028 11 1 0 0.730319 2.386825 0.125501 12 1 0 0.727438 -2.385470 0.151871 13 6 0 2.035647 0.772985 -0.601675 14 1 0 2.079212 1.156582 -1.627990 15 1 0 2.912021 1.167606 -0.080529 16 6 0 2.035917 -0.782408 -0.591220 17 1 0 2.079508 -1.177493 -1.613305 18 1 0 2.911134 -1.170968 -0.063743 19 6 0 -2.444913 0.000205 0.158858 20 1 0 -2.650696 -0.000162 1.239123 21 8 0 -1.701185 -1.152122 -0.182372 22 8 0 -1.697696 1.150255 -0.179975 23 1 0 -3.395421 0.001553 -0.397318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0586375 1.1511905 1.0439874 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9236017772 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.21D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001844 0.000333 0.000035 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.601818463 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0092 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 -0.000253173 -0.001052775 0.000055737 2 6 -0.000190944 0.000080726 -0.000398359 3 6 -0.000497203 0.000202288 -0.000237337 4 6 0.000199049 0.000987990 0.000094979 5 1 0.000009205 -0.000016163 -0.000009312 6 1 -0.000006926 0.000054841 -0.000030180 7 6 0.000236266 -0.000318342 0.000284445 8 1 0.000050163 0.000053793 0.000100999 9 6 -0.000053470 -0.000099374 0.000025879 10 1 0.000265315 -0.000013113 -0.000013092 11 1 0.000037688 -0.000007998 0.000062420 12 1 -0.000228375 0.000027396 -0.000015564 13 6 0.000516227 -0.000023854 0.000302537 14 1 -0.000223874 0.000002918 -0.000075569 15 1 0.000003888 -0.000007788 -0.000015437 16 6 -0.000126203 0.000254672 -0.000181681 17 1 -0.000065967 -0.000164066 0.000061750 18 1 -0.000007709 0.000042070 -0.000041543 19 6 0.000187790 -0.000181385 -0.000037960 20 1 0.000035413 -0.000002108 0.000040415 21 8 0.000100728 0.000186999 0.000019102 22 8 -0.000003725 -0.000001289 0.000014625 23 1 0.000015838 -0.000005440 -0.000006855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052775 RMS 0.000235689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000926688 RMS 0.000151292 Search for a saddle point. Step number 56 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 43 44 46 47 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00607 0.00013 0.00227 0.00817 0.01386 Eigenvalues --- 0.01605 0.02113 0.02808 0.03132 0.03397 Eigenvalues --- 0.03884 0.04042 0.04293 0.04483 0.04745 Eigenvalues --- 0.05329 0.05721 0.06540 0.06646 0.07846 Eigenvalues --- 0.07973 0.08600 0.08802 0.09265 0.09603 Eigenvalues --- 0.10014 0.10857 0.11080 0.11808 0.12389 Eigenvalues --- 0.13081 0.14335 0.14734 0.16311 0.17726 Eigenvalues --- 0.18262 0.20807 0.21979 0.22934 0.24956 Eigenvalues --- 0.25486 0.26689 0.28215 0.28993 0.31113 Eigenvalues --- 0.31649 0.31925 0.32194 0.33007 0.33338 Eigenvalues --- 0.34762 0.34944 0.35084 0.35841 0.35946 Eigenvalues --- 0.36942 0.41305 0.44595 0.45146 0.47259 Eigenvalues --- 0.57750 0.64689 1.22027 Eigenvectors required to have negative eigenvalues: D76 D75 D77 D73 D54 1 -0.36861 -0.34874 -0.34538 0.30006 0.28290 D74 D72 D53 D55 D47 1 0.27025 0.26861 0.25003 0.24646 -0.12467 RFO step: Lambda0=1.013895383D-06 Lambda=-1.23856295D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01169576 RMS(Int)= 0.00013544 Iteration 2 RMS(Cart)= 0.00016277 RMS(Int)= 0.00003425 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85437 0.00011 0.00000 0.00119 0.00119 2.85556 R2 2.52697 0.00093 0.00000 0.00365 0.00365 2.53061 R3 2.05168 0.00000 0.00000 -0.00003 -0.00003 2.05165 R4 2.06605 -0.00002 0.00000 -0.00011 -0.00011 2.06595 R5 2.94004 0.00024 0.00000 0.00079 0.00078 2.94083 R6 2.85453 -0.00012 0.00000 0.00047 0.00047 2.85500 R7 2.92744 -0.00046 0.00000 -0.00263 -0.00265 2.92479 R8 2.06607 -0.00001 0.00000 -0.00012 -0.00012 2.06595 R9 2.93913 0.00008 0.00000 0.00254 0.00255 2.94168 R10 2.05162 0.00001 0.00000 0.00000 0.00000 2.05161 R11 2.07619 -0.00003 0.00000 -0.00088 -0.00089 2.07531 R12 2.92954 0.00007 0.00000 -0.00052 -0.00056 2.92898 R13 2.68885 -0.00024 0.00000 -0.00022 -0.00026 2.68860 R14 4.64521 -0.00035 0.00000 -0.00387 -0.00385 4.64136 R15 2.07594 0.00004 0.00000 0.00022 0.00022 2.07616 R16 2.68877 -0.00008 0.00000 0.00107 0.00109 2.68986 R17 4.66066 -0.00001 0.00000 0.00805 0.00805 4.66870 R18 2.07213 0.00004 0.00000 0.00023 0.00022 2.07236 R19 2.06608 -0.00001 0.00000 -0.00038 -0.00038 2.06570 R20 2.93933 0.00004 0.00000 -0.00007 -0.00005 2.93928 R21 2.07238 -0.00010 0.00000 0.00054 0.00055 2.07292 R22 2.06596 -0.00004 0.00000 -0.00011 -0.00011 2.06585 R23 2.07811 0.00003 0.00000 0.00047 0.00047 2.07858 R24 2.67076 -0.00018 0.00000 -0.00152 -0.00151 2.66925 R25 2.66964 0.00002 0.00000 -0.00022 -0.00018 2.66946 R26 2.08110 -0.00001 0.00000 -0.00050 -0.00050 2.08060 A1 1.99743 -0.00004 0.00000 -0.00085 -0.00086 1.99657 A2 2.12124 0.00000 0.00000 0.00154 0.00154 2.12278 A3 2.16448 0.00004 0.00000 -0.00067 -0.00067 2.16381 A4 1.96559 -0.00015 0.00000 -0.00033 -0.00032 1.96527 A5 1.89341 0.00000 0.00000 -0.00232 -0.00231 1.89110 A6 1.93704 0.00018 0.00000 0.00355 0.00355 1.94059 A7 1.88955 -0.00033 0.00000 -0.00131 -0.00130 1.88826 A8 1.96562 -0.00001 0.00000 -0.00016 -0.00017 1.96545 A9 1.89494 0.00015 0.00000 -0.00023 -0.00022 1.89471 A10 1.91494 0.00024 0.00000 0.00106 0.00107 1.91601 A11 1.85635 0.00001 0.00000 0.00136 0.00132 1.85767 A12 1.93858 -0.00006 0.00000 -0.00065 -0.00064 1.93794 A13 1.99724 -0.00023 0.00000 -0.00069 -0.00070 1.99654 A14 2.16427 0.00018 0.00000 0.00156 0.00155 2.16582 A15 2.12165 0.00005 0.00000 -0.00092 -0.00092 2.12072 A16 1.94919 -0.00019 0.00000 -0.00135 -0.00131 1.94787 A17 1.89547 -0.00001 0.00000 -0.00398 -0.00391 1.89156 A18 1.83831 0.00001 0.00000 0.00000 -0.00017 1.83814 A19 1.58085 0.00007 0.00000 0.00806 0.00800 1.58885 A20 1.91187 -0.00009 0.00000 0.00051 0.00049 1.91236 A21 1.91342 0.00002 0.00000 0.00067 0.00066 1.91408 A22 1.95566 -0.00013 0.00000 -0.00159 -0.00154 1.95412 A23 1.94892 0.00006 0.00000 0.00088 0.00090 1.94983 A24 1.83823 0.00001 0.00000 -0.00061 -0.00066 1.83757 A25 1.89519 0.00012 0.00000 0.00008 0.00009 1.89528 A26 1.57445 0.00000 0.00000 -0.00690 -0.00693 1.56752 A27 1.91425 0.00000 0.00000 -0.00178 -0.00178 1.91247 A28 1.90529 -0.00007 0.00000 0.00134 0.00135 1.90664 A29 1.90932 0.00004 0.00000 -0.00025 -0.00028 1.90904 A30 1.86297 0.00008 0.00000 0.00025 0.00025 1.86322 A31 1.93489 -0.00019 0.00000 -0.00106 -0.00106 1.93384 A32 1.93648 0.00014 0.00000 0.00151 0.00152 1.93800 A33 1.58429 -0.00013 0.00000 0.00403 0.00399 1.58827 A34 1.90826 -0.00002 0.00000 -0.00001 -0.00003 1.90823 A35 1.91356 -0.00023 0.00000 0.00189 0.00188 1.91543 A36 1.90624 0.00022 0.00000 -0.00194 -0.00194 1.90430 A37 1.93264 0.00020 0.00000 0.00347 0.00348 1.93612 A38 1.93777 -0.00007 0.00000 -0.00189 -0.00189 1.93588 A39 1.86483 -0.00010 0.00000 -0.00157 -0.00156 1.86327 A40 1.58551 -0.00035 0.00000 -0.00799 -0.00804 1.57747 A41 1.91280 -0.00004 0.00000 0.00267 0.00269 1.91550 A42 1.91225 -0.00002 0.00000 -0.00085 -0.00083 1.91142 A43 1.91198 0.00003 0.00000 0.00039 0.00039 1.91237 A44 1.90445 0.00011 0.00000 -0.00012 -0.00022 1.90423 A45 1.91055 -0.00004 0.00000 -0.00241 -0.00237 1.90818 A46 1.91175 -0.00004 0.00000 0.00031 0.00033 1.91209 A47 1.92164 0.00000 0.00000 0.00029 0.00005 1.92169 A48 1.92206 -0.00012 0.00000 -0.00005 -0.00017 1.92189 D1 -3.12615 0.00006 0.00000 0.00152 0.00152 -3.12463 D2 1.00586 -0.00006 0.00000 -0.00113 -0.00113 1.00473 D3 0.00587 0.00009 0.00000 0.00406 0.00406 0.00993 D4 -2.14531 -0.00004 0.00000 0.00142 0.00141 -2.14390 D5 -0.00091 0.00011 0.00000 0.00655 0.00654 0.00563 D6 3.13255 -0.00002 0.00000 -0.00011 -0.00013 3.13242 D7 -3.13266 0.00008 0.00000 0.00392 0.00391 -3.12874 D8 0.00080 -0.00005 0.00000 -0.00274 -0.00275 -0.00195 D9 -0.95399 -0.00015 0.00000 -0.00901 -0.00901 -0.96300 D10 -3.07579 -0.00024 0.00000 -0.01449 -0.01449 -3.09028 D11 1.16952 -0.00011 0.00000 -0.01257 -0.01256 1.15696 D12 -3.12227 -0.00008 0.00000 -0.00936 -0.00936 -3.13164 D13 1.03911 -0.00016 0.00000 -0.01484 -0.01484 1.02427 D14 -0.99876 -0.00004 0.00000 -0.01292 -0.01291 -1.01167 D15 1.00515 -0.00019 0.00000 -0.00361 -0.00363 1.00151 D16 -2.12853 -0.00007 0.00000 0.00285 0.00282 -2.12571 D17 3.12562 -0.00013 0.00000 -0.00329 -0.00329 3.12233 D18 -0.00805 0.00000 0.00000 0.00318 0.00317 -0.00489 D19 -1.00330 -0.00011 0.00000 -0.00440 -0.00439 -1.00769 D20 2.14621 0.00002 0.00000 0.00206 0.00207 2.14828 D21 -0.95596 -0.00002 0.00000 -0.01037 -0.01036 -0.96632 D22 -3.10020 -0.00005 0.00000 -0.01224 -0.01224 -3.11243 D23 1.07748 -0.00014 0.00000 -0.01176 -0.01179 1.06569 D24 -3.10739 0.00007 0.00000 -0.00999 -0.00999 -3.11738 D25 1.03156 0.00003 0.00000 -0.01186 -0.01186 1.01969 D26 -1.07395 -0.00006 0.00000 -0.01138 -0.01142 -1.08537 D27 1.07761 0.00000 0.00000 -0.01059 -0.01058 1.06703 D28 -1.06663 -0.00004 0.00000 -0.01245 -0.01246 -1.07909 D29 3.11105 -0.00013 0.00000 -0.01198 -0.01201 3.09904 D30 3.07510 -0.00013 0.00000 -0.00784 -0.00785 3.06725 D31 -1.17261 -0.00007 0.00000 -0.00778 -0.00778 -1.18039 D32 0.94940 0.00008 0.00000 -0.00524 -0.00524 0.94416 D33 1.04514 0.00018 0.00000 -0.00691 -0.00692 1.03823 D34 3.08062 0.00024 0.00000 -0.00684 -0.00685 3.07378 D35 -1.08056 0.00039 0.00000 -0.00430 -0.00430 -1.08486 D36 -1.03768 -0.00009 0.00000 -0.00865 -0.00865 -1.04634 D37 0.99780 -0.00003 0.00000 -0.00858 -0.00858 0.98921 D38 3.11980 0.00012 0.00000 -0.00604 -0.00604 3.11376 D39 1.56348 0.00009 0.00000 0.00993 0.00994 1.57341 D40 -2.70004 -0.00001 0.00000 0.00677 0.00665 -2.69339 D41 -2.11506 -0.00025 0.00000 0.01747 0.01750 -2.09756 D42 0.00797 -0.00024 0.00000 0.01925 0.01926 0.02724 D43 2.06178 -0.00005 0.00000 0.01944 0.01945 2.08123 D44 2.11380 -0.00014 0.00000 0.02293 0.02294 2.13675 D45 -2.04635 -0.00013 0.00000 0.02471 0.02471 -2.02164 D46 0.00745 0.00005 0.00000 0.02490 0.02489 0.03234 D47 -2.10244 0.00016 0.00000 -0.03155 -0.03156 -2.13400 D48 -0.01218 -0.00006 0.00000 -0.03516 -0.03516 -0.04734 D49 0.01290 -0.00001 0.00000 -0.01736 -0.01737 -0.00448 D50 0.56151 0.00001 0.00000 0.01055 0.01053 0.57204 D51 -1.56063 0.00006 0.00000 0.00886 0.00886 -1.55176 D52 2.70331 -0.00005 0.00000 0.00906 0.00910 2.71241 D53 -2.07750 0.00015 0.00000 -0.00535 -0.00533 -2.08283 D54 -0.00013 -0.00002 0.00000 -0.00597 -0.00598 -0.00610 D55 2.08964 0.00011 0.00000 -0.00524 -0.00523 2.08441 D56 -0.01786 0.00013 0.00000 -0.01437 -0.01437 -0.03222 D57 -0.53591 -0.00006 0.00000 0.00982 0.00981 -0.52610 D58 -2.59787 -0.00002 0.00000 0.00903 0.00901 -2.58886 D59 1.57441 -0.00012 0.00000 0.00765 0.00761 1.58202 D60 0.00285 0.00018 0.00000 0.01059 0.01059 0.01344 D61 2.11308 0.00000 0.00000 0.01515 0.01513 2.12821 D62 -2.10153 -0.00004 0.00000 0.01422 0.01421 -2.08732 D63 -2.11038 0.00027 0.00000 0.01366 0.01366 -2.09672 D64 -0.00015 0.00010 0.00000 0.01821 0.01820 0.01806 D65 2.06842 0.00006 0.00000 0.01728 0.01729 2.08571 D66 2.10593 0.00020 0.00000 0.01305 0.01305 2.11898 D67 -2.06702 0.00003 0.00000 0.01761 0.01759 -2.04943 D68 0.00155 -0.00001 0.00000 0.01668 0.01668 0.01822 D69 0.53866 -0.00031 0.00000 0.01125 0.01126 0.54992 D70 -1.56843 -0.00026 0.00000 0.00780 0.00783 -1.56061 D71 2.60243 -0.00023 0.00000 0.00907 0.00908 2.61150 D72 -2.08131 0.00003 0.00000 0.03237 0.03238 -2.04893 D73 0.01260 0.00005 0.00000 0.03288 0.03287 0.04547 D74 2.10455 0.00004 0.00000 0.03173 0.03172 2.13627 D75 2.08681 0.00000 0.00000 -0.01298 -0.01300 2.07381 D76 -0.00745 -0.00001 0.00000 -0.01566 -0.01565 -0.02310 D77 -2.09865 -0.00001 0.00000 -0.01284 -0.01282 -2.11147 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.060426 0.001800 NO RMS Displacement 0.011715 0.001200 NO Predicted change in Energy=-5.753272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061905 -0.661934 1.514126 2 6 0 1.090876 -1.276166 0.133801 3 6 0 1.150281 1.310309 0.154192 4 6 0 1.096664 0.676716 1.524669 5 1 0 1.010111 -1.274612 2.408918 6 1 0 1.074712 1.278948 2.427725 7 6 0 -0.105803 -0.723402 -0.677162 8 1 0 -0.060779 -1.110900 -1.703745 9 6 0 -0.080023 0.826100 -0.650401 10 1 0 -0.049308 1.249729 -1.663635 11 1 0 1.158292 2.402729 0.196165 12 1 0 1.044290 -2.368139 0.158773 13 6 0 2.405076 0.770605 -0.592423 14 1 0 2.419236 1.161161 -1.617065 15 1 0 3.306186 1.145235 -0.099913 16 6 0 2.375315 -0.784509 -0.594420 17 1 0 2.393014 -1.175491 -1.619165 18 1 0 3.253120 -1.192334 -0.086259 19 6 0 -2.060119 0.066196 0.301668 20 1 0 -2.214975 0.034618 1.390194 21 8 0 -1.360663 -1.088200 -0.114624 22 8 0 -1.304118 1.211178 -0.034438 23 1 0 -3.034981 0.105449 -0.208547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511098 0.000000 3 C 2.397285 2.587237 0.000000 4 C 1.339143 2.397561 1.510802 0.000000 5 H 1.085684 2.276551 3.432966 2.144078 0.000000 6 H 2.145192 3.433796 2.275005 1.085667 2.554445 7 C 2.483760 1.547659 2.530786 2.873033 3.327610 8 H 3.437540 2.174901 3.283420 3.867545 4.252952 9 C 2.864162 2.530909 1.547732 2.477466 3.867922 10 H 3.871358 3.303171 2.178802 3.436114 4.907174 11 H 3.337434 3.680041 1.093255 2.178954 4.294306 12 H 2.179088 1.093251 3.679977 3.337597 2.502023 13 C 2.879899 2.538462 1.556671 2.490549 3.890615 14 H 3.869157 3.281864 2.183998 3.443019 4.911941 15 H 3.302692 3.290198 2.177096 2.782223 4.173949 16 C 2.487174 1.556218 2.539565 2.874138 3.335270 17 H 3.442834 2.185998 3.296724 3.872324 4.260012 18 H 2.764775 2.175030 3.277647 3.277002 3.356154 19 C 3.427427 3.429123 3.446191 3.440020 3.957850 20 H 3.352385 3.771648 3.805264 3.375992 3.626714 21 O 2.950147 2.471253 3.482808 3.441027 3.467504 22 O 3.391853 3.457048 2.463632 2.912081 4.183873 23 H 4.510095 4.364488 4.370318 4.516732 5.011832 6 7 8 9 10 6 H 0.000000 7 C 3.878575 0.000000 8 H 4.906093 1.098205 0.000000 9 C 3.318636 1.549948 2.204966 0.000000 10 H 4.243053 2.206709 2.360998 1.098657 0.000000 11 H 2.499946 3.483293 4.176288 2.176202 2.499312 12 H 4.295382 2.174088 2.504156 3.481667 4.195962 13 C 3.339097 2.922969 3.294774 2.486394 2.720488 14 H 4.264029 3.287981 3.364559 2.700556 2.470572 15 H 3.374360 3.932771 4.358770 3.445475 3.703442 16 C 3.883656 2.483249 2.696606 2.936985 3.340679 17 H 4.913198 2.708476 2.456100 3.325776 3.442181 18 H 4.144009 3.442591 3.688472 3.937281 4.399752 19 C 3.977191 2.323988 3.066691 2.324794 3.050660 20 H 3.666997 3.049124 3.940206 3.057530 3.936048 21 O 4.242402 1.422744 2.053173 2.364666 3.095965 22 O 3.424277 2.364667 3.118416 1.423412 2.056773 23 H 5.021614 3.080045 3.544149 3.073491 3.512962 11 12 13 14 15 11 H 0.000000 12 H 4.772376 0.000000 13 C 2.200039 3.502534 0.000000 14 H 2.533629 4.183304 1.096643 0.000000 15 H 2.506472 4.186512 1.093121 1.757465 0.000000 16 C 3.502093 2.201547 1.555400 2.198491 2.198857 17 H 4.198050 2.530322 2.200372 2.336800 2.920237 18 H 4.170437 2.514257 2.197387 2.928765 2.338211 19 C 3.978528 3.947626 4.607988 4.994508 5.488426 20 H 4.290988 4.232309 5.081074 5.638139 5.825556 21 O 4.316053 2.738026 4.226611 4.648075 5.173773 22 O 2.745257 4.285307 3.776714 4.046057 4.611240 23 H 4.798419 4.784769 5.493997 5.731225 6.426768 16 17 18 19 20 16 C 0.000000 17 H 1.096942 0.000000 18 H 1.093203 1.757802 0.000000 19 C 4.604318 5.006174 5.474020 0.000000 20 H 5.067585 5.635083 5.795290 1.099938 0.000000 21 O 3.778884 4.044918 4.615046 1.412504 2.062775 22 O 4.223100 4.677215 5.152473 1.412617 2.059983 23 H 5.496564 5.752719 6.421792 1.101007 1.798166 21 22 23 21 O 0.000000 22 O 2.301470 0.000000 23 H 2.058387 2.061270 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655719 -0.633546 1.493674 2 6 0 0.735974 -1.291007 0.135469 3 6 0 0.753789 1.295430 0.073672 4 6 0 0.668950 0.705152 1.461799 5 1 0 0.586699 -1.218095 2.405951 6 1 0 0.610277 1.335485 2.343792 7 6 0 -0.444334 -0.784616 -0.728065 8 1 0 -0.362280 -1.203917 -1.739751 9 6 0 -0.443902 0.765164 -0.750846 10 1 0 -0.389389 1.156648 -1.775939 11 1 0 0.743240 2.388614 0.080395 12 1 0 0.705946 -2.382252 0.194472 13 6 0 2.038890 0.753284 -0.617572 14 1 0 2.077725 1.111074 -1.653479 15 1 0 2.918713 1.158542 -0.111024 16 6 0 2.033822 -0.801379 -0.569988 17 1 0 2.088567 -1.224562 -1.580533 18 1 0 2.902267 -1.177958 -0.023103 19 6 0 -2.439500 0.002937 0.166359 20 1 0 -2.626556 0.003570 1.250275 21 8 0 -1.709638 -1.152267 -0.191372 22 8 0 -1.691937 1.149124 -0.184201 23 1 0 -3.399051 0.009489 -0.373491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0577927 1.1519328 1.0448128 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.0000366976 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.23D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007778 0.000255 0.001530 Ang= 0.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601808787 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0092 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 -0.000177903 0.001133731 -0.000071823 2 6 0.000176843 -0.000193975 0.000387418 3 6 0.000612251 0.000008629 0.000178625 4 6 -0.000284959 -0.000956012 -0.000164401 5 1 0.000083469 -0.000093383 -0.000057628 6 1 0.000073707 -0.000118135 0.000049442 7 6 -0.000495300 0.000417441 -0.000482559 8 1 0.000051538 -0.000096941 -0.000059574 9 6 -0.000499195 0.000092723 -0.000121856 10 1 0.000235170 -0.000101889 0.000002156 11 1 0.000015938 0.000019738 0.000077734 12 1 0.000286829 -0.000058299 0.000029674 13 6 -0.000364604 0.000039795 -0.000118646 14 1 -0.000138235 0.000052693 -0.000016499 15 1 0.000039776 -0.000049673 0.000080448 16 6 0.000208435 -0.000228114 0.000131585 17 1 -0.000274395 0.000211135 0.000156727 18 1 0.000042429 -0.000041604 -0.000008709 19 6 0.000051048 0.000176299 0.000337192 20 1 0.000020029 0.000000354 0.000023968 21 8 0.000311352 -0.000352207 -0.000009856 22 8 0.000063405 0.000150419 -0.000397471 23 1 -0.000037629 -0.000012723 0.000054051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133731 RMS 0.000272171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817114 RMS 0.000137064 Search for a saddle point. Step number 57 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 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00388 0.00116 0.00270 0.00775 0.01384 Eigenvalues --- 0.01606 0.02108 0.02794 0.03131 0.03398 Eigenvalues --- 0.03881 0.04041 0.04294 0.04496 0.04771 Eigenvalues --- 0.05334 0.05728 0.06546 0.06656 0.07849 Eigenvalues --- 0.07974 0.08599 0.08805 0.09270 0.09624 Eigenvalues --- 0.10010 0.10878 0.11082 0.11805 0.12394 Eigenvalues --- 0.13097 0.14349 0.14734 0.16304 0.17723 Eigenvalues --- 0.18268 0.20803 0.21975 0.22946 0.24947 Eigenvalues --- 0.25487 0.26707 0.28210 0.28972 0.31113 Eigenvalues --- 0.31648 0.31940 0.32206 0.33006 0.33339 Eigenvalues --- 0.34763 0.34944 0.35084 0.35841 0.35946 Eigenvalues --- 0.36930 0.41326 0.44591 0.45153 0.47248 Eigenvalues --- 0.57835 0.64681 1.22137 Eigenvectors required to have negative eigenvalues: D73 D76 D72 D74 D75 1 0.37081 -0.35703 0.34360 0.34227 -0.33109 D77 D48 D47 D54 D53 1 -0.32655 -0.23532 -0.23347 0.20239 0.18511 RFO step: Lambda0=1.168327232D-05 Lambda=-4.30851251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01401444 RMS(Int)= 0.00017697 Iteration 2 RMS(Cart)= 0.00019867 RMS(Int)= 0.00004435 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85556 -0.00018 0.00000 -0.00083 -0.00084 2.85472 R2 2.53061 -0.00082 0.00000 -0.00092 -0.00092 2.52969 R3 2.05165 0.00000 0.00000 -0.00004 -0.00004 2.05161 R4 2.06595 0.00005 0.00000 0.00002 0.00002 2.06596 R5 2.94083 -0.00019 0.00000 0.00009 0.00007 2.94090 R6 2.85500 0.00017 0.00000 -0.00045 -0.00045 2.85455 R7 2.92479 0.00039 0.00000 0.00124 0.00121 2.92600 R8 2.06595 0.00002 0.00000 0.00011 0.00011 2.06606 R9 2.94168 -0.00022 0.00000 -0.00124 -0.00122 2.94046 R10 2.05161 -0.00003 0.00000 0.00002 0.00002 2.05163 R11 2.07531 -0.00001 0.00000 0.00067 0.00066 2.07597 R12 2.92898 -0.00006 0.00000 0.00042 0.00034 2.92932 R13 2.68860 -0.00013 0.00000 0.00050 0.00046 2.68906 R14 4.64136 0.00011 0.00000 0.00292 0.00294 4.64430 R15 2.07616 -0.00007 0.00000 -0.00031 -0.00030 2.07586 R16 2.68986 -0.00018 0.00000 -0.00104 -0.00103 2.68883 R17 4.66870 -0.00009 0.00000 -0.02247 -0.02247 4.64623 R18 2.07236 0.00007 0.00000 -0.00005 -0.00006 2.07230 R19 2.06570 0.00005 0.00000 0.00012 0.00012 2.06582 R20 2.93928 -0.00005 0.00000 0.00027 0.00028 2.93956 R21 2.07292 -0.00012 0.00000 -0.00029 -0.00028 2.07264 R22 2.06585 0.00005 0.00000 0.00006 0.00006 2.06591 R23 2.07858 0.00002 0.00000 -0.00030 -0.00030 2.07828 R24 2.66925 0.00027 0.00000 0.00018 0.00022 2.66947 R25 2.66946 0.00007 0.00000 0.00034 0.00040 2.66986 R26 2.08060 0.00001 0.00000 0.00034 0.00034 2.08094 A1 1.99657 0.00009 0.00000 0.00031 0.00029 1.99686 A2 2.12278 -0.00015 0.00000 -0.00070 -0.00070 2.12208 A3 2.16381 0.00007 0.00000 0.00038 0.00039 2.16420 A4 1.96527 0.00015 0.00000 0.00016 0.00017 1.96544 A5 1.89110 0.00005 0.00000 0.00269 0.00269 1.89379 A6 1.94059 -0.00017 0.00000 -0.00118 -0.00118 1.93941 A7 1.88826 0.00009 0.00000 0.00385 0.00388 1.89214 A8 1.96545 0.00003 0.00000 -0.00010 -0.00011 1.96534 A9 1.89471 -0.00007 0.00000 -0.00109 -0.00108 1.89363 A10 1.91601 -0.00010 0.00000 -0.00086 -0.00085 1.91516 A11 1.85767 -0.00001 0.00000 -0.00234 -0.00241 1.85526 A12 1.93794 0.00005 0.00000 0.00050 0.00053 1.93847 A13 1.99654 0.00021 0.00000 0.00029 0.00028 1.99682 A14 2.16582 -0.00023 0.00000 -0.00055 -0.00055 2.16527 A15 2.12072 0.00002 0.00000 0.00035 0.00035 2.12107 A16 1.94787 0.00018 0.00000 0.00000 0.00007 1.94794 A17 1.89156 0.00012 0.00000 0.00311 0.00319 1.89475 A18 1.83814 0.00007 0.00000 0.00013 -0.00007 1.83807 A19 1.58885 -0.00018 0.00000 -0.00871 -0.00879 1.58005 A20 1.91236 -0.00002 0.00000 0.00010 0.00006 1.91241 A21 1.91408 0.00005 0.00000 -0.00324 -0.00328 1.91080 A22 1.95412 -0.00012 0.00000 0.00376 0.00384 1.95796 A23 1.94983 -0.00006 0.00000 -0.00143 -0.00138 1.94844 A24 1.83757 0.00009 0.00000 0.00074 0.00066 1.83824 A25 1.89528 0.00005 0.00000 0.00030 0.00032 1.89559 A26 1.56752 -0.00004 0.00000 0.01291 0.01287 1.58040 A27 1.91247 -0.00007 0.00000 0.00089 0.00090 1.91337 A28 1.90664 0.00007 0.00000 -0.00082 -0.00081 1.90583 A29 1.90904 0.00000 0.00000 -0.00059 -0.00065 1.90840 A30 1.86322 0.00002 0.00000 0.00054 0.00055 1.86377 A31 1.93384 0.00015 0.00000 0.00095 0.00095 1.93479 A32 1.93800 -0.00017 0.00000 -0.00094 -0.00092 1.93708 A33 1.58827 0.00014 0.00000 -0.00380 -0.00391 1.58437 A34 1.90823 0.00006 0.00000 0.00077 0.00073 1.90896 A35 1.91543 0.00007 0.00000 -0.00221 -0.00222 1.91322 A36 1.90430 -0.00012 0.00000 0.00170 0.00170 1.90600 A37 1.93612 -0.00012 0.00000 -0.00127 -0.00126 1.93486 A38 1.93588 0.00001 0.00000 0.00071 0.00073 1.93661 A39 1.86327 0.00010 0.00000 0.00030 0.00030 1.86357 A40 1.57747 0.00032 0.00000 0.00807 0.00802 1.58549 A41 1.91550 0.00004 0.00000 -0.00272 -0.00271 1.91279 A42 1.91142 -0.00001 0.00000 0.00131 0.00132 1.91274 A43 1.91237 -0.00002 0.00000 -0.00019 -0.00019 1.91218 A44 1.90423 -0.00001 0.00000 0.00034 0.00027 1.90450 A45 1.90818 -0.00003 0.00000 0.00266 0.00269 1.91086 A46 1.91209 0.00003 0.00000 -0.00139 -0.00137 1.91072 A47 1.92169 -0.00010 0.00000 0.00052 0.00027 1.92195 A48 1.92189 -0.00005 0.00000 0.00011 -0.00004 1.92185 D1 -3.12463 -0.00020 0.00000 0.00124 0.00125 -3.12338 D2 1.00473 -0.00011 0.00000 0.00070 0.00071 1.00543 D3 0.00993 -0.00007 0.00000 -0.00134 -0.00135 0.00858 D4 -2.14390 0.00002 0.00000 -0.00189 -0.00190 -2.14579 D5 0.00563 -0.00004 0.00000 -0.00636 -0.00638 -0.00075 D6 3.13242 0.00011 0.00000 0.00033 0.00030 3.13272 D7 -3.12874 -0.00017 0.00000 -0.00370 -0.00370 -3.13244 D8 -0.00195 -0.00002 0.00000 0.00299 0.00298 0.00103 D9 -0.96300 0.00019 0.00000 0.01161 0.01161 -0.95139 D10 -3.09028 0.00026 0.00000 0.01410 0.01411 -3.07617 D11 1.15696 0.00016 0.00000 0.01402 0.01403 1.17099 D12 -3.13164 0.00009 0.00000 0.01032 0.01031 -3.12132 D13 1.02427 0.00016 0.00000 0.01281 0.01281 1.03709 D14 -1.01167 0.00006 0.00000 0.01273 0.01273 -0.99894 D15 1.00151 0.00015 0.00000 0.00098 0.00093 1.00244 D16 -2.12571 0.00000 0.00000 -0.00551 -0.00556 -2.13126 D17 3.12233 0.00011 0.00000 0.00249 0.00247 3.12480 D18 -0.00489 -0.00004 0.00000 -0.00400 -0.00401 -0.00890 D19 -1.00769 0.00015 0.00000 0.00227 0.00229 -1.00540 D20 2.14828 0.00000 0.00000 -0.00421 -0.00419 2.14409 D21 -0.96632 0.00002 0.00000 0.01545 0.01547 -0.95085 D22 -3.11243 0.00007 0.00000 0.01930 0.01930 -3.09313 D23 1.06569 0.00005 0.00000 0.01867 0.01863 1.08432 D24 -3.11738 -0.00002 0.00000 0.01363 0.01363 -3.10374 D25 1.01969 0.00004 0.00000 0.01748 0.01746 1.03716 D26 -1.08537 0.00001 0.00000 0.01685 0.01679 -1.06857 D27 1.06703 -0.00002 0.00000 0.01488 0.01488 1.08191 D28 -1.07909 0.00004 0.00000 0.01873 0.01871 -1.06038 D29 3.09904 0.00001 0.00000 0.01811 0.01804 3.11708 D30 3.06725 -0.00006 0.00000 0.01121 0.01118 3.07843 D31 -1.18039 -0.00003 0.00000 0.01190 0.01189 -1.16850 D32 0.94416 -0.00020 0.00000 0.00985 0.00985 0.95401 D33 1.03823 -0.00013 0.00000 0.00849 0.00845 1.04668 D34 3.07378 -0.00010 0.00000 0.00917 0.00916 3.08294 D35 -1.08486 -0.00027 0.00000 0.00712 0.00712 -1.07775 D36 -1.04634 -0.00003 0.00000 0.01067 0.01065 -1.03569 D37 0.98921 0.00000 0.00000 0.01136 0.01135 1.00057 D38 3.11376 -0.00017 0.00000 0.00931 0.00931 3.12307 D39 1.57341 0.00001 0.00000 -0.01238 -0.01240 1.56101 D40 -2.69339 0.00026 0.00000 -0.01035 -0.01054 -2.70393 D41 -2.09756 0.00005 0.00000 -0.02296 -0.02292 -2.12048 D42 0.02724 0.00006 0.00000 -0.02795 -0.02794 -0.00070 D43 2.08123 0.00014 0.00000 -0.02790 -0.02789 2.05334 D44 2.13675 -0.00023 0.00000 -0.02675 -0.02672 2.11002 D45 -2.02164 -0.00021 0.00000 -0.03174 -0.03174 -2.05339 D46 0.03234 -0.00013 0.00000 -0.03169 -0.03169 0.00065 D47 -2.13400 -0.00024 0.00000 0.03496 0.03495 -2.09905 D48 -0.04734 0.00007 0.00000 0.03660 0.03661 -0.01074 D49 -0.00448 0.00008 0.00000 0.01891 0.01889 0.01441 D50 0.57204 -0.00007 0.00000 -0.01422 -0.01426 0.55778 D51 -1.55176 -0.00004 0.00000 -0.01116 -0.01117 -1.56293 D52 2.71241 -0.00014 0.00000 -0.01143 -0.01138 2.70103 D53 -2.08283 0.00018 0.00000 0.01317 0.01321 -2.06962 D54 -0.00610 0.00015 0.00000 0.01576 0.01576 0.00965 D55 2.08441 0.00016 0.00000 0.01463 0.01466 2.09907 D56 -0.03222 -0.00001 0.00000 0.01967 0.01970 -0.01253 D57 -0.52610 -0.00002 0.00000 -0.01283 -0.01286 -0.53896 D58 -2.58886 -0.00007 0.00000 -0.01264 -0.01268 -2.60155 D59 1.58202 0.00003 0.00000 -0.01238 -0.01246 1.56956 D60 0.01344 -0.00011 0.00000 -0.01515 -0.01516 -0.00172 D61 2.12821 -0.00006 0.00000 -0.01822 -0.01825 2.10996 D62 -2.08732 0.00000 0.00000 -0.01821 -0.01821 -2.10553 D63 -2.09672 -0.00012 0.00000 -0.01648 -0.01646 -2.11318 D64 0.01806 -0.00007 0.00000 -0.01955 -0.01955 -0.00150 D65 2.08571 -0.00001 0.00000 -0.01954 -0.01952 2.06620 D66 2.11898 -0.00013 0.00000 -0.01716 -0.01717 2.10181 D67 -2.04943 -0.00008 0.00000 -0.02023 -0.02026 -2.06969 D68 0.01822 -0.00003 0.00000 -0.02022 -0.02022 -0.00200 D69 0.54992 0.00022 0.00000 -0.01218 -0.01214 0.53778 D70 -1.56061 0.00018 0.00000 -0.01086 -0.01078 -1.57139 D71 2.61150 0.00017 0.00000 -0.01117 -0.01113 2.60037 D72 -2.04893 0.00001 0.00000 -0.02843 -0.02842 -2.07735 D73 0.04547 0.00002 0.00000 -0.02827 -0.02829 0.01718 D74 2.13627 0.00003 0.00000 -0.02817 -0.02818 2.10808 D75 2.07381 -0.00008 0.00000 0.00403 0.00402 2.07783 D76 -0.02310 -0.00011 0.00000 0.00635 0.00637 -0.01673 D77 -2.11147 -0.00009 0.00000 0.00374 0.00375 -2.10772 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.067167 0.001800 NO RMS Displacement 0.014006 0.001200 NO Predicted change in Energy=-1.607948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070871 -0.666789 1.515225 2 6 0 1.097285 -1.278975 0.134425 3 6 0 1.147033 1.307672 0.158465 4 6 0 1.096080 0.671572 1.527619 5 1 0 1.025560 -1.281435 2.408994 6 1 0 1.074603 1.271791 2.432035 7 6 0 -0.108651 -0.729590 -0.666979 8 1 0 -0.079173 -1.125699 -1.691212 9 6 0 -0.078149 0.820178 -0.653161 10 1 0 -0.032031 1.233482 -1.669899 11 1 0 1.149692 2.400096 0.202440 12 1 0 1.057385 -2.371252 0.158065 13 6 0 2.404701 0.774860 -0.586913 14 1 0 2.425171 1.175284 -1.607598 15 1 0 3.303110 1.143657 -0.085018 16 6 0 2.373988 -0.780303 -0.602656 17 1 0 2.377507 -1.160598 -1.631403 18 1 0 3.258144 -1.193903 -0.110350 19 6 0 -2.064690 0.075585 0.296832 20 1 0 -2.234034 0.068920 1.383473 21 8 0 -1.354481 -1.086221 -0.079080 22 8 0 -1.308635 1.215185 -0.057829 23 1 0 -3.032979 0.099769 -0.227043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510655 0.000000 3 C 2.396892 2.587236 0.000000 4 C 1.338655 2.397003 1.510563 0.000000 5 H 1.085664 2.275701 3.432653 2.143835 0.000000 6 H 2.144445 3.433064 2.275006 1.085676 2.553800 7 C 2.481377 1.548662 2.531509 2.868953 3.324542 8 H 3.437214 2.177268 3.293354 3.869403 4.249280 9 C 2.869358 2.531478 1.548373 2.481271 3.874500 10 H 3.869423 3.292928 2.176835 3.436932 4.907206 11 H 3.336975 3.680073 1.093312 2.178709 4.293945 12 H 2.178821 1.093262 3.680016 3.337058 2.501079 13 C 2.876880 2.539272 1.556023 2.488856 3.886623 14 H 3.870322 3.289577 2.184066 3.442354 4.911965 15 H 3.289587 3.283742 2.175972 2.773886 4.157932 16 C 2.489261 1.556256 2.538575 2.877336 3.337579 17 H 3.442734 2.184292 3.287864 3.870184 4.262297 18 H 2.775699 2.176342 3.284345 3.292029 3.367371 19 C 3.444901 3.443732 3.442724 3.443909 3.981504 20 H 3.388366 3.804553 3.803520 3.387274 3.674249 21 O 2.932587 2.468581 3.470550 3.417099 3.448654 22 O 3.417364 3.470770 2.466910 2.931181 4.215068 23 H 4.523792 4.369288 4.368083 4.522713 5.032709 6 7 8 9 10 6 H 0.000000 7 C 3.874210 0.000000 8 H 4.907171 1.098556 0.000000 9 C 3.324339 1.550129 2.205444 0.000000 10 H 4.248761 2.205759 2.359748 1.098500 0.000000 11 H 2.499961 3.483425 4.186557 2.176187 2.502621 12 H 4.294531 2.176096 2.502597 3.483210 4.185975 13 C 3.336188 2.930311 3.316810 2.484148 2.705708 14 H 4.260515 3.306595 3.401949 2.702530 2.458681 15 H 3.364256 3.935460 4.378318 3.443885 3.693654 16 C 3.887010 2.483990 2.705966 2.928663 3.314100 17 H 4.911782 2.701271 2.457656 3.303131 3.396906 18 H 4.160675 3.443941 3.693435 3.934719 4.376030 19 C 3.980598 2.324505 3.055761 2.324489 3.056216 20 H 3.673344 3.059285 3.940080 3.059429 3.940572 21 O 4.215017 1.422990 2.055951 2.364941 3.108150 22 O 3.447094 2.364989 3.107934 1.422866 2.056410 23 H 5.031557 3.071331 3.517177 3.071089 3.517504 11 12 13 14 15 11 H 0.000000 12 H 4.772447 0.000000 13 C 2.199891 3.502610 0.000000 14 H 2.530465 4.191220 1.096611 0.000000 15 H 2.509677 4.178152 1.093183 1.757848 0.000000 16 C 3.501717 2.200740 1.555546 2.199284 2.198372 17 H 4.189159 2.531917 2.199476 2.336489 2.925344 18 H 4.178544 2.510286 2.198068 2.923806 2.338129 19 C 3.967936 3.969083 4.609279 4.999505 5.486334 20 H 4.275374 4.276623 5.089071 5.646127 5.828506 21 O 4.301691 2.743108 4.225277 4.662246 5.163869 22 O 2.741374 4.301999 3.776597 4.042857 4.612380 23 H 4.792776 4.794302 5.491231 5.731848 6.423076 16 17 18 19 20 16 C 0.000000 17 H 1.096793 0.000000 18 H 1.093234 1.757906 0.000000 19 C 4.609066 4.997935 5.487254 0.000000 20 H 5.089180 5.645131 5.830115 1.099778 0.000000 21 O 3.777459 4.042644 4.613987 1.412622 2.060832 22 O 4.223805 4.659198 5.163519 1.412831 2.060980 23 H 5.490984 5.730106 6.423818 1.101187 1.798062 21 22 23 21 O 0.000000 22 O 2.301960 0.000000 23 H 2.060539 2.060618 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667180 -0.669294 1.478664 2 6 0 0.746312 -1.293931 0.105476 3 6 0 0.745933 1.293305 0.104948 4 6 0 0.666454 0.669361 1.478331 5 1 0 0.607062 -1.276192 2.376843 6 1 0 0.606646 1.277608 2.375633 7 6 0 -0.445536 -0.775653 -0.736688 8 1 0 -0.378066 -1.180819 -1.755566 9 6 0 -0.445050 0.774476 -0.737569 10 1 0 -0.376626 1.178928 -1.756608 11 1 0 0.726428 2.385944 0.137989 12 1 0 0.726587 -2.386503 0.138916 13 6 0 2.035146 0.777917 -0.597556 14 1 0 2.078302 1.168957 -1.621168 15 1 0 2.911033 1.168804 -0.073077 16 6 0 2.034610 -0.777628 -0.598551 17 1 0 2.075969 -1.167530 -1.622866 18 1 0 2.911474 -1.169323 -0.076206 19 6 0 -2.444377 0.000573 0.160772 20 1 0 -2.645791 0.000941 1.241949 21 8 0 -1.701256 -1.150766 -0.182289 22 8 0 -1.700007 1.151194 -0.182849 23 1 0 -3.396950 0.001013 -0.391694 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0577863 1.1509229 1.0439055 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.8871397319 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.23D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009862 -0.000553 -0.001659 Ang= -1.15 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=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601822509 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0092 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 -0.000198464 0.000608895 0.000029455 2 6 -0.000081410 -0.000031608 0.000015895 3 6 0.000123717 0.000190257 -0.000002391 4 6 -0.000088043 -0.000519098 -0.000082189 5 1 0.000034798 -0.000050598 -0.000029984 6 1 -0.000004711 -0.000057487 0.000023715 7 6 -0.000266630 0.000189595 -0.000267791 8 1 0.000093271 -0.000047134 0.000026324 9 6 -0.000226761 -0.000087694 -0.000065360 10 1 0.000012688 0.000024506 -0.000023775 11 1 0.000040261 0.000002736 0.000035264 12 1 0.000143582 -0.000030283 0.000025682 13 6 -0.000038400 -0.000086559 0.000072113 14 1 -0.000128432 -0.000026749 -0.000028624 15 1 0.000032060 -0.000017616 0.000015113 16 6 0.000095801 -0.000082746 0.000049212 17 1 -0.000137452 0.000073931 0.000078193 18 1 -0.000010280 -0.000017785 0.000009605 19 6 0.000091844 0.000076057 0.000130558 20 1 0.000012800 0.000013634 0.000032317 21 8 0.000367276 -0.000181439 -0.000013781 22 8 0.000151756 0.000069483 -0.000052700 23 1 -0.000019271 -0.000012297 0.000023148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608895 RMS 0.000140321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461396 RMS 0.000082278 Search for a saddle point. Step number 58 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 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00518 0.00149 0.00266 0.00638 0.01370 Eigenvalues --- 0.01633 0.02131 0.02777 0.03127 0.03438 Eigenvalues --- 0.03857 0.04049 0.04294 0.04530 0.04873 Eigenvalues --- 0.05361 0.05745 0.06559 0.06708 0.07876 Eigenvalues --- 0.07973 0.08605 0.08794 0.09276 0.09686 Eigenvalues --- 0.10022 0.10871 0.11117 0.11815 0.12398 Eigenvalues --- 0.13076 0.14391 0.14746 0.16187 0.17719 Eigenvalues --- 0.18245 0.20794 0.21916 0.22980 0.24960 Eigenvalues --- 0.25486 0.26697 0.28205 0.29007 0.31125 Eigenvalues --- 0.31658 0.31946 0.32205 0.33024 0.33369 Eigenvalues --- 0.34765 0.34945 0.35090 0.35842 0.35947 Eigenvalues --- 0.36969 0.41348 0.44639 0.45209 0.47263 Eigenvalues --- 0.57980 0.64654 1.21085 Eigenvectors required to have negative eigenvalues: D76 D73 D75 D77 D72 1 -0.37402 0.36622 -0.34856 -0.34486 0.33694 D74 D54 D48 D47 D53 1 0.33669 0.23188 -0.21322 -0.20887 0.20526 RFO step: Lambda0=1.514231948D-06 Lambda=-7.23646723D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00312160 RMS(Int)= 0.00000919 Iteration 2 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85472 -0.00002 0.00000 -0.00004 -0.00004 2.85469 R2 2.52969 -0.00046 0.00000 -0.00066 -0.00066 2.52903 R3 2.05161 0.00000 0.00000 0.00002 0.00002 2.05163 R4 2.06596 0.00003 0.00000 0.00007 0.00007 2.06603 R5 2.94090 -0.00002 0.00000 -0.00107 -0.00107 2.93983 R6 2.85455 0.00006 0.00000 -0.00013 -0.00013 2.85442 R7 2.92600 -0.00007 0.00000 0.00155 0.00155 2.92755 R8 2.06606 0.00000 0.00000 -0.00001 -0.00001 2.06605 R9 2.94046 -0.00012 0.00000 -0.00093 -0.00093 2.93952 R10 2.05163 -0.00001 0.00000 -0.00003 -0.00003 2.05160 R11 2.07597 -0.00004 0.00000 0.00021 0.00021 2.07618 R12 2.92932 -0.00005 0.00000 -0.00005 -0.00005 2.92927 R13 2.68906 -0.00028 0.00000 -0.00073 -0.00073 2.68833 R14 4.64430 -0.00009 0.00000 -0.00042 -0.00042 4.64388 R15 2.07586 0.00000 0.00000 0.00007 0.00007 2.07593 R16 2.68883 -0.00019 0.00000 -0.00078 -0.00078 2.68805 R17 4.64623 0.00004 0.00000 -0.01197 -0.01197 4.63426 R18 2.07230 0.00004 0.00000 -0.00004 -0.00003 2.07226 R19 2.06582 0.00003 0.00000 0.00013 0.00013 2.06595 R20 2.93956 -0.00006 0.00000 -0.00039 -0.00039 2.93917 R21 2.07264 -0.00007 0.00000 -0.00049 -0.00049 2.07215 R22 2.06591 0.00000 0.00000 -0.00002 -0.00002 2.06589 R23 2.07828 0.00003 0.00000 -0.00005 -0.00005 2.07823 R24 2.66947 0.00014 0.00000 0.00063 0.00063 2.67010 R25 2.66986 0.00002 0.00000 0.00011 0.00011 2.66998 R26 2.08094 0.00001 0.00000 0.00011 0.00011 2.08105 A1 1.99686 0.00004 0.00000 0.00022 0.00022 1.99708 A2 2.12208 -0.00008 0.00000 -0.00137 -0.00137 2.12071 A3 2.16420 0.00004 0.00000 0.00117 0.00117 2.16537 A4 1.96544 0.00003 0.00000 -0.00021 -0.00021 1.96523 A5 1.89379 0.00004 0.00000 0.00029 0.00029 1.89407 A6 1.93941 -0.00008 0.00000 0.00008 0.00008 1.93950 A7 1.89214 -0.00013 0.00000 -0.00162 -0.00162 1.89052 A8 1.96534 0.00002 0.00000 -0.00003 -0.00003 1.96531 A9 1.89363 0.00003 0.00000 0.00196 0.00196 1.89559 A10 1.91516 0.00004 0.00000 0.00128 0.00128 1.91644 A11 1.85526 0.00000 0.00000 -0.00114 -0.00115 1.85412 A12 1.93847 0.00003 0.00000 -0.00055 -0.00055 1.93792 A13 1.99682 0.00008 0.00000 0.00025 0.00025 1.99706 A14 2.16527 -0.00010 0.00000 -0.00076 -0.00076 2.16451 A15 2.12107 0.00003 0.00000 0.00050 0.00050 2.12157 A16 1.94794 0.00006 0.00000 0.00078 0.00078 1.94873 A17 1.89475 0.00009 0.00000 0.00171 0.00171 1.89646 A18 1.83807 0.00003 0.00000 0.00015 0.00015 1.83823 A19 1.58005 -0.00013 0.00000 0.00087 0.00087 1.58092 A20 1.91241 -0.00003 0.00000 -0.00048 -0.00048 1.91194 A21 1.91080 0.00010 0.00000 -0.00055 -0.00055 1.91024 A22 1.95796 -0.00022 0.00000 -0.00113 -0.00113 1.95683 A23 1.94844 -0.00005 0.00000 0.00052 0.00052 1.94896 A24 1.83824 0.00011 0.00000 0.00035 0.00035 1.83858 A25 1.89559 0.00009 0.00000 0.00134 0.00134 1.89694 A26 1.58040 -0.00011 0.00000 -0.00052 -0.00053 1.57987 A27 1.91337 -0.00004 0.00000 -0.00229 -0.00229 1.91108 A28 1.90583 0.00000 0.00000 0.00146 0.00146 1.90729 A29 1.90840 0.00001 0.00000 0.00077 0.00076 1.90915 A30 1.86377 0.00005 0.00000 0.00038 0.00038 1.86415 A31 1.93479 0.00002 0.00000 -0.00090 -0.00089 1.93389 A32 1.93708 -0.00005 0.00000 0.00056 0.00056 1.93764 A33 1.58437 0.00002 0.00000 0.00553 0.00553 1.58990 A34 1.90896 -0.00003 0.00000 -0.00020 -0.00021 1.90875 A35 1.91322 0.00001 0.00000 -0.00043 -0.00043 1.91279 A36 1.90600 0.00002 0.00000 0.00023 0.00023 1.90624 A37 1.93486 -0.00002 0.00000 -0.00107 -0.00107 1.93379 A38 1.93661 0.00000 0.00000 0.00062 0.00062 1.93722 A39 1.86357 0.00002 0.00000 0.00089 0.00088 1.86445 A40 1.58549 0.00003 0.00000 -0.00052 -0.00052 1.58497 A41 1.91279 0.00001 0.00000 0.00003 0.00003 1.91281 A42 1.91274 -0.00003 0.00000 -0.00036 -0.00036 1.91238 A43 1.91218 -0.00001 0.00000 0.00002 0.00002 1.91220 A44 1.90450 0.00004 0.00000 0.00017 0.00016 1.90466 A45 1.91086 -0.00003 0.00000 -0.00028 -0.00028 1.91058 A46 1.91072 0.00001 0.00000 0.00043 0.00043 1.91115 A47 1.92195 -0.00006 0.00000 -0.00030 -0.00031 1.92165 A48 1.92185 -0.00012 0.00000 -0.00026 -0.00027 1.92158 D1 -3.12338 -0.00011 0.00000 -0.00133 -0.00133 -3.12470 D2 1.00543 -0.00007 0.00000 -0.00150 -0.00150 1.00394 D3 0.00858 -0.00004 0.00000 0.00103 0.00103 0.00961 D4 -2.14579 0.00000 0.00000 0.00086 0.00086 -2.14493 D5 -0.00075 0.00002 0.00000 0.00200 0.00200 0.00125 D6 3.13272 0.00003 0.00000 0.00068 0.00068 3.13341 D7 -3.13244 -0.00005 0.00000 -0.00041 -0.00041 -3.13285 D8 0.00103 -0.00004 0.00000 -0.00173 -0.00173 -0.00070 D9 -0.95139 0.00006 0.00000 -0.00320 -0.00320 -0.95459 D10 -3.07617 0.00009 0.00000 -0.00147 -0.00147 -3.07764 D11 1.17099 0.00005 0.00000 -0.00243 -0.00243 1.16856 D12 -3.12132 0.00003 0.00000 -0.00319 -0.00319 -3.12451 D13 1.03709 0.00007 0.00000 -0.00146 -0.00146 1.03563 D14 -0.99894 0.00003 0.00000 -0.00241 -0.00241 -1.00136 D15 1.00244 0.00000 0.00000 0.00006 0.00005 1.00249 D16 -2.13126 -0.00001 0.00000 0.00134 0.00134 -2.12992 D17 3.12480 -0.00002 0.00000 0.00053 0.00053 3.12533 D18 -0.00890 -0.00003 0.00000 0.00182 0.00182 -0.00708 D19 -1.00540 0.00005 0.00000 0.00123 0.00123 -1.00417 D20 2.14409 0.00004 0.00000 0.00251 0.00251 2.14660 D21 -0.95085 -0.00006 0.00000 -0.00301 -0.00301 -0.95386 D22 -3.09313 -0.00005 0.00000 -0.00300 -0.00299 -3.09613 D23 1.08432 -0.00008 0.00000 -0.00357 -0.00357 1.08075 D24 -3.10374 -0.00003 0.00000 -0.00275 -0.00275 -3.10649 D25 1.03716 -0.00001 0.00000 -0.00273 -0.00273 1.03443 D26 -1.06857 -0.00005 0.00000 -0.00330 -0.00330 -1.07187 D27 1.08191 -0.00009 0.00000 -0.00212 -0.00212 1.07978 D28 -1.06038 -0.00007 0.00000 -0.00211 -0.00210 -1.06248 D29 3.11708 -0.00011 0.00000 -0.00268 -0.00268 3.11440 D30 3.07843 -0.00013 0.00000 -0.00773 -0.00773 3.07070 D31 -1.16850 -0.00008 0.00000 -0.00774 -0.00774 -1.17623 D32 0.95401 -0.00013 0.00000 -0.00566 -0.00566 0.94835 D33 1.04668 0.00000 0.00000 -0.00622 -0.00621 1.04046 D34 3.08294 0.00005 0.00000 -0.00622 -0.00622 3.07671 D35 -1.07775 0.00000 0.00000 -0.00414 -0.00414 -1.08189 D36 -1.03569 -0.00006 0.00000 -0.00677 -0.00677 -1.04246 D37 1.00057 -0.00002 0.00000 -0.00677 -0.00677 0.99380 D38 3.12307 -0.00007 0.00000 -0.00469 -0.00469 3.11838 D39 1.56101 0.00010 0.00000 0.00239 0.00238 1.56340 D40 -2.70393 0.00024 0.00000 0.00405 0.00404 -2.69989 D41 -2.12048 -0.00009 0.00000 0.00369 0.00369 -2.11678 D42 -0.00070 -0.00003 0.00000 0.00302 0.00301 0.00231 D43 2.05334 0.00012 0.00000 0.00509 0.00509 2.05843 D44 2.11002 -0.00025 0.00000 0.00116 0.00116 2.11119 D45 -2.05339 -0.00018 0.00000 0.00048 0.00048 -2.05291 D46 0.00065 -0.00004 0.00000 0.00256 0.00256 0.00321 D47 -2.09905 -0.00012 0.00000 -0.00069 -0.00069 -2.09975 D48 -0.01074 0.00002 0.00000 0.00117 0.00117 -0.00956 D49 0.01441 0.00003 0.00000 -0.00258 -0.00258 0.01183 D50 0.55778 0.00001 0.00000 0.00354 0.00354 0.56132 D51 -1.56293 0.00002 0.00000 0.00417 0.00417 -1.55876 D52 2.70103 -0.00014 0.00000 0.00265 0.00265 2.70368 D53 -2.06962 0.00014 0.00000 -0.00442 -0.00442 -2.07404 D54 0.00965 0.00005 0.00000 -0.00539 -0.00539 0.00426 D55 2.09907 0.00010 0.00000 -0.00391 -0.00391 2.09515 D56 -0.01253 0.00002 0.00000 -0.00589 -0.00590 -0.01842 D57 -0.53896 -0.00001 0.00000 0.00402 0.00403 -0.53493 D58 -2.60155 -0.00003 0.00000 0.00329 0.00330 -2.59825 D59 1.56956 -0.00001 0.00000 0.00290 0.00290 1.57246 D60 -0.00172 0.00003 0.00000 0.00611 0.00611 0.00439 D61 2.10996 0.00001 0.00000 0.00475 0.00475 2.11471 D62 -2.10553 0.00002 0.00000 0.00556 0.00556 -2.09997 D63 -2.11318 0.00006 0.00000 0.00903 0.00903 -2.10415 D64 -0.00150 0.00004 0.00000 0.00767 0.00768 0.00618 D65 2.06620 0.00005 0.00000 0.00848 0.00849 2.07468 D66 2.10181 0.00001 0.00000 0.00878 0.00878 2.11059 D67 -2.06969 -0.00001 0.00000 0.00742 0.00742 -2.06227 D68 -0.00200 0.00000 0.00000 0.00823 0.00823 0.00623 D69 0.53778 -0.00004 0.00000 0.00193 0.00193 0.53971 D70 -1.57139 0.00000 0.00000 0.00316 0.00316 -1.56823 D71 2.60037 0.00000 0.00000 0.00248 0.00248 2.60285 D72 -2.07735 0.00002 0.00000 -0.00425 -0.00425 -2.08160 D73 0.01718 0.00001 0.00000 -0.00457 -0.00457 0.01261 D74 2.10808 0.00003 0.00000 -0.00412 -0.00412 2.10396 D75 2.07783 -0.00002 0.00000 0.00626 0.00625 2.08409 D76 -0.01673 -0.00004 0.00000 0.00634 0.00634 -0.01039 D77 -2.10772 -0.00004 0.00000 0.00633 0.00633 -2.10139 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.016559 0.001800 NO RMS Displacement 0.003121 0.001200 NO Predicted change in Energy=-2.868104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068602 -0.666268 1.515163 2 6 0 1.097138 -1.278620 0.134501 3 6 0 1.148774 1.308239 0.158983 4 6 0 1.096199 0.671693 1.527790 5 1 0 1.022251 -1.282042 2.408118 6 1 0 1.074269 1.271124 2.432699 7 6 0 -0.107891 -0.728036 -0.668089 8 1 0 -0.076310 -1.123320 -1.692699 9 6 0 -0.078430 0.821701 -0.651729 10 1 0 -0.033799 1.237272 -1.667647 11 1 0 1.153906 2.400628 0.203459 12 1 0 1.056524 -2.370901 0.158426 13 6 0 2.403660 0.773999 -0.589029 14 1 0 2.416998 1.170856 -1.611205 15 1 0 3.304604 1.145794 -0.093780 16 6 0 2.374762 -0.781030 -0.600514 17 1 0 2.379962 -1.162969 -1.628370 18 1 0 3.258176 -1.192865 -0.105428 19 6 0 -2.064082 0.074542 0.296864 20 1 0 -2.236776 0.064987 1.382930 21 8 0 -1.352675 -1.086599 -0.080089 22 8 0 -1.306761 1.215182 -0.051935 23 1 0 -3.030792 0.099920 -0.229986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510635 0.000000 3 C 2.396733 2.587490 0.000000 4 C 1.338305 2.396868 1.510493 0.000000 5 H 1.085677 2.274853 3.432808 2.144184 0.000000 6 H 2.143687 3.432700 2.275239 1.085661 2.553814 7 C 2.480835 1.548996 2.531732 2.868965 3.323732 8 H 3.436582 2.177098 3.292724 3.868901 4.248379 9 C 2.867953 2.532087 1.549194 2.480435 3.872970 10 H 3.868984 3.294915 2.177175 3.436218 4.906531 11 H 3.336719 3.680332 1.093306 2.178623 4.294171 12 H 2.178682 1.093298 3.680296 3.336781 2.499581 13 C 2.878259 2.538452 1.555529 2.490149 3.888249 14 H 3.868769 3.284730 2.181933 3.441941 4.910905 15 H 3.297268 3.286762 2.176668 2.780524 4.166896 16 C 2.489039 1.555689 2.538686 2.876596 3.336490 17 H 3.442118 2.183284 3.288969 3.869803 4.260375 18 H 2.774500 2.176007 3.282531 3.289091 3.365297 19 C 3.441913 3.442488 3.444338 3.443711 3.977834 20 H 3.387882 3.805107 3.808631 3.390841 3.672432 21 O 2.929862 2.466679 3.471261 3.416702 3.445235 22 O 3.411452 3.468795 2.466332 2.926624 4.208597 23 H 4.520798 4.367267 4.368077 4.522030 5.029569 6 7 8 9 10 6 H 0.000000 7 C 3.874149 0.000000 8 H 4.906740 1.098668 0.000000 9 C 3.323310 1.550103 2.206066 0.000000 10 H 4.247564 2.206137 2.361107 1.098536 0.000000 11 H 2.500326 3.484288 4.186532 2.177845 2.503015 12 H 4.293831 2.176694 2.503284 3.483845 4.188348 13 C 3.338450 2.927498 3.311821 2.483340 2.705411 14 H 4.262174 3.297017 3.389169 2.696232 2.452347 15 H 3.372417 3.935250 4.374471 3.444019 3.691932 16 C 3.886258 2.484138 2.705140 2.930789 3.318657 17 H 4.911408 2.701984 2.457433 3.307028 3.404253 18 H 4.157256 3.444279 3.693651 3.935716 4.379862 19 C 3.980308 2.324210 3.056873 2.323981 3.055044 20 H 3.676929 3.060673 3.941977 3.061194 3.941241 21 O 4.214620 1.422603 2.056931 2.364758 3.108078 22 O 3.441778 2.364959 3.110419 1.422454 2.057047 23 H 5.031216 3.069331 3.516363 3.068431 3.513175 11 12 13 14 15 11 H 0.000000 12 H 4.772735 0.000000 13 C 2.199055 3.501980 0.000000 14 H 2.529969 4.186470 1.096594 0.000000 15 H 2.507680 4.181462 1.093254 1.758138 0.000000 16 C 3.501401 2.200326 1.555340 2.198440 2.198645 17 H 4.190230 2.530461 2.198326 2.334182 2.922382 18 H 4.175710 2.510908 2.198322 2.926110 2.339149 19 C 3.971757 3.967057 4.608120 4.992265 5.488441 20 H 4.282884 4.275370 5.091656 5.643173 5.835727 21 O 4.303964 2.740540 4.222665 4.653048 5.164690 22 O 2.743244 4.299926 3.774961 4.037284 4.612077 23 H 4.795084 4.791865 5.487855 5.721283 6.422589 16 17 18 19 20 16 C 0.000000 17 H 1.096537 0.000000 18 H 1.093223 1.758268 0.000000 19 C 4.608756 4.998749 5.485854 0.000000 20 H 5.090784 5.647130 5.830257 1.099752 0.000000 21 O 3.775977 4.041731 4.612145 1.412955 2.061119 22 O 4.223673 4.661831 5.161414 1.412890 2.060756 23 H 5.489388 5.729452 6.421676 1.101245 1.798104 21 22 23 21 O 0.000000 22 O 2.302412 0.000000 23 H 2.060673 2.061018 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663441 -0.666681 1.479565 2 6 0 0.745645 -1.293583 0.107612 3 6 0 0.747375 1.293903 0.103557 4 6 0 0.665227 0.671621 1.477459 5 1 0 0.601613 -1.273332 2.377810 6 1 0 0.604362 1.280478 2.374257 7 6 0 -0.444615 -0.775302 -0.737405 8 1 0 -0.374336 -1.181198 -1.755924 9 6 0 -0.445103 0.774800 -0.738186 10 1 0 -0.377446 1.179907 -1.757054 11 1 0 0.730404 2.386612 0.135461 12 1 0 0.725072 -2.386114 0.143000 13 6 0 2.034384 0.775795 -0.599895 14 1 0 2.071314 1.161518 -1.625746 15 1 0 2.912600 1.170390 -0.081982 16 6 0 2.035386 -0.779534 -0.594163 17 1 0 2.079146 -1.172633 -1.616880 18 1 0 2.910970 -1.168716 -0.067829 19 6 0 -2.444182 -0.000086 0.158543 20 1 0 -2.649666 -0.000978 1.238927 21 8 0 -1.699699 -1.151349 -0.183191 22 8 0 -1.698385 1.151061 -0.180434 23 1 0 -3.394701 0.000773 -0.397562 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0578687 1.1516995 1.0444547 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9800277928 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.21D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000590 0.000293 0.000064 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.601823461 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0092 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 0.000078252 0.000079066 -0.000046663 2 6 -0.000240599 0.000115836 0.000033193 3 6 -0.000190227 -0.000014598 -0.000002653 4 6 0.000014703 -0.000215888 0.000071039 5 1 -0.000021012 0.000068036 0.000041166 6 1 -0.000005726 0.000015533 -0.000002978 7 6 0.000072173 -0.000065256 -0.000092273 8 1 -0.000077143 0.000034159 0.000051706 9 6 0.000265730 0.000153113 0.000056419 10 1 -0.000076983 -0.000016662 -0.000048674 11 1 -0.000092719 -0.000005227 -0.000009160 12 1 0.000078030 0.000000077 -0.000016143 13 6 0.000124189 -0.000038267 0.000021074 14 1 0.000043545 0.000020038 -0.000047206 15 1 -0.000024343 -0.000029468 0.000022824 16 6 0.000070851 0.000005462 0.000030796 17 1 -0.000026891 -0.000065455 -0.000048363 18 1 0.000005498 -0.000001111 -0.000011697 19 6 0.000005971 -0.000022810 0.000008196 20 1 0.000035535 -0.000004710 0.000001769 21 8 0.000020615 0.000046849 -0.000012548 22 8 -0.000044449 -0.000067705 -0.000032494 23 1 -0.000014999 0.000008989 0.000032668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265730 RMS 0.000074402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204464 RMS 0.000037631 Search for a saddle point. Step number 59 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 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00341 0.00171 0.00223 0.00727 0.01363 Eigenvalues --- 0.01639 0.02125 0.02747 0.03127 0.03459 Eigenvalues --- 0.03842 0.04052 0.04295 0.04543 0.04931 Eigenvalues --- 0.05372 0.05753 0.06561 0.06724 0.07890 Eigenvalues --- 0.07973 0.08605 0.08790 0.09284 0.09709 Eigenvalues --- 0.10026 0.10879 0.11134 0.11812 0.12411 Eigenvalues --- 0.13084 0.14412 0.14763 0.16001 0.17719 Eigenvalues --- 0.18250 0.20781 0.21858 0.22998 0.24958 Eigenvalues --- 0.25488 0.26710 0.28188 0.29015 0.31147 Eigenvalues --- 0.31659 0.31961 0.32205 0.33033 0.33388 Eigenvalues --- 0.34767 0.34945 0.35092 0.35841 0.35948 Eigenvalues --- 0.36974 0.41370 0.44654 0.45242 0.47268 Eigenvalues --- 0.58045 0.64656 1.20089 Eigenvectors required to have negative eigenvalues: D76 D73 D75 D77 D72 1 -0.37630 0.35465 -0.34940 -0.34571 0.32321 D74 D54 D55 D53 D48 1 0.32222 0.24563 0.22428 0.21730 -0.19385 RFO step: Lambda0=8.332405347D-07 Lambda=-2.21430500D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192886 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85469 -0.00001 0.00000 -0.00004 -0.00004 2.85465 R2 2.52903 -0.00020 0.00000 -0.00004 -0.00004 2.52899 R3 2.05163 0.00000 0.00000 -0.00002 -0.00002 2.05161 R4 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 R5 2.93983 0.00007 0.00000 0.00042 0.00042 2.94024 R6 2.85442 0.00004 0.00000 0.00020 0.00020 2.85462 R7 2.92755 -0.00016 0.00000 -0.00092 -0.00092 2.92663 R8 2.06605 -0.00001 0.00000 -0.00001 -0.00001 2.06604 R9 2.93952 0.00009 0.00000 0.00069 0.00069 2.94022 R10 2.05160 0.00001 0.00000 0.00001 0.00001 2.05161 R11 2.07618 -0.00007 0.00000 -0.00015 -0.00015 2.07603 R12 2.92927 0.00003 0.00000 0.00015 0.00015 2.92942 R13 2.68833 -0.00003 0.00000 0.00016 0.00016 2.68849 R14 4.64388 -0.00002 0.00000 0.00088 0.00088 4.64475 R15 2.07593 0.00003 0.00000 0.00014 0.00014 2.07607 R16 2.68805 0.00001 0.00000 0.00033 0.00033 2.68838 R17 4.63426 0.00004 0.00000 0.00853 0.00853 4.64279 R18 2.07226 0.00006 0.00000 0.00014 0.00015 2.07241 R19 2.06595 -0.00002 0.00000 -0.00008 -0.00008 2.06587 R20 2.93917 0.00000 0.00000 0.00006 0.00006 2.93923 R21 2.07215 0.00008 0.00000 0.00027 0.00027 2.07243 R22 2.06589 0.00000 0.00000 -0.00002 -0.00002 2.06587 R23 2.07823 0.00000 0.00000 -0.00004 -0.00004 2.07819 R24 2.67010 -0.00003 0.00000 -0.00036 -0.00036 2.66974 R25 2.66998 -0.00002 0.00000 -0.00013 -0.00012 2.66985 R26 2.08105 0.00000 0.00000 0.00012 0.00012 2.08117 A1 1.99708 0.00000 0.00000 -0.00012 -0.00012 1.99696 A2 2.12071 0.00008 0.00000 0.00079 0.00079 2.12151 A3 2.16537 -0.00008 0.00000 -0.00069 -0.00069 2.16468 A4 1.96523 0.00001 0.00000 0.00004 0.00004 1.96527 A5 1.89407 0.00001 0.00000 0.00016 0.00016 1.89424 A6 1.93950 -0.00008 0.00000 -0.00082 -0.00082 1.93868 A7 1.89052 0.00002 0.00000 0.00014 0.00014 1.89066 A8 1.96531 -0.00002 0.00000 -0.00013 -0.00013 1.96519 A9 1.89559 -0.00001 0.00000 -0.00087 -0.00087 1.89472 A10 1.91644 -0.00003 0.00000 -0.00072 -0.00072 1.91572 A11 1.85412 -0.00001 0.00000 0.00101 0.00101 1.85513 A12 1.93792 0.00004 0.00000 0.00062 0.00062 1.93854 A13 1.99706 0.00002 0.00000 -0.00006 -0.00006 1.99700 A14 2.16451 0.00001 0.00000 0.00032 0.00032 2.16483 A15 2.12157 -0.00002 0.00000 -0.00026 -0.00026 2.12132 A16 1.94873 0.00002 0.00000 -0.00016 -0.00016 1.94857 A17 1.89646 -0.00001 0.00000 0.00000 0.00000 1.89646 A18 1.83823 -0.00002 0.00000 0.00003 0.00003 1.83826 A19 1.58092 -0.00005 0.00000 -0.00134 -0.00134 1.57958 A20 1.91194 0.00003 0.00000 0.00027 0.00027 1.91220 A21 1.91024 0.00006 0.00000 0.00090 0.00090 1.91114 A22 1.95683 -0.00006 0.00000 -0.00061 -0.00061 1.95622 A23 1.94896 -0.00004 0.00000 -0.00027 -0.00027 1.94869 A24 1.83858 -0.00002 0.00000 -0.00030 -0.00030 1.83828 A25 1.89694 0.00002 0.00000 -0.00006 -0.00006 1.89688 A26 1.57987 -0.00004 0.00000 -0.00075 -0.00076 1.57911 A27 1.91108 0.00000 0.00000 0.00079 0.00079 1.91187 A28 1.90729 0.00002 0.00000 -0.00061 -0.00061 1.90668 A29 1.90915 -0.00004 0.00000 -0.00035 -0.00035 1.90881 A30 1.86415 0.00000 0.00000 0.00016 0.00016 1.86430 A31 1.93389 0.00001 0.00000 0.00017 0.00017 1.93407 A32 1.93764 0.00001 0.00000 -0.00014 -0.00014 1.93750 A33 1.58990 -0.00002 0.00000 -0.00257 -0.00257 1.58733 A34 1.90875 -0.00003 0.00000 0.00004 0.00004 1.90879 A35 1.91279 0.00001 0.00000 -0.00038 -0.00038 1.91241 A36 1.90624 0.00001 0.00000 0.00016 0.00016 1.90639 A37 1.93379 0.00002 0.00000 0.00027 0.00027 1.93406 A38 1.93722 0.00001 0.00000 0.00004 0.00004 1.93727 A39 1.86445 -0.00001 0.00000 -0.00014 -0.00014 1.86432 A40 1.58497 0.00000 0.00000 0.00107 0.00107 1.58605 A41 1.91281 -0.00001 0.00000 -0.00045 -0.00045 1.91236 A42 1.91238 0.00000 0.00000 -0.00021 -0.00020 1.91218 A43 1.91220 0.00000 0.00000 -0.00007 -0.00007 1.91213 A44 1.90466 -0.00001 0.00000 -0.00002 -0.00002 1.90464 A45 1.91058 0.00002 0.00000 0.00058 0.00058 1.91116 A46 1.91115 0.00000 0.00000 0.00016 0.00016 1.91131 A47 1.92165 0.00003 0.00000 0.00014 0.00014 1.92178 A48 1.92158 0.00001 0.00000 0.00022 0.00021 1.92179 D1 -3.12470 -0.00002 0.00000 -0.00002 -0.00002 -3.12473 D2 1.00394 0.00007 0.00000 0.00087 0.00087 1.00481 D3 0.00961 -0.00006 0.00000 -0.00205 -0.00205 0.00756 D4 -2.14493 0.00003 0.00000 -0.00115 -0.00115 -2.14609 D5 0.00125 -0.00003 0.00000 -0.00130 -0.00130 -0.00005 D6 3.13341 -0.00005 0.00000 -0.00124 -0.00124 3.13217 D7 -3.13285 0.00001 0.00000 0.00078 0.00077 -3.13208 D8 -0.00070 -0.00001 0.00000 0.00084 0.00084 0.00014 D9 -0.95459 -0.00002 0.00000 0.00188 0.00188 -0.95271 D10 -3.07764 -0.00003 0.00000 0.00177 0.00177 -3.07587 D11 1.16856 -0.00003 0.00000 0.00205 0.00206 1.17062 D12 -3.12451 0.00001 0.00000 0.00226 0.00226 -3.12225 D13 1.03563 0.00000 0.00000 0.00214 0.00214 1.03777 D14 -1.00136 0.00001 0.00000 0.00243 0.00243 -0.99892 D15 1.00249 -0.00003 0.00000 0.00060 0.00060 1.00310 D16 -2.12992 -0.00001 0.00000 0.00054 0.00054 -2.12938 D17 3.12533 -0.00006 0.00000 -0.00029 -0.00029 3.12505 D18 -0.00708 -0.00004 0.00000 -0.00035 -0.00035 -0.00743 D19 -1.00417 -0.00002 0.00000 -0.00021 -0.00021 -1.00438 D20 2.14660 0.00000 0.00000 -0.00027 -0.00027 2.14633 D21 -0.95386 -0.00001 0.00000 0.00114 0.00114 -0.95273 D22 -3.09613 -0.00001 0.00000 0.00071 0.00071 -3.09542 D23 1.08075 -0.00004 0.00000 0.00057 0.00057 1.08132 D24 -3.10649 0.00002 0.00000 0.00166 0.00166 -3.10483 D25 1.03443 0.00001 0.00000 0.00123 0.00123 1.03566 D26 -1.07187 -0.00002 0.00000 0.00109 0.00108 -1.07079 D27 1.07978 -0.00001 0.00000 0.00071 0.00071 1.08050 D28 -1.06248 -0.00002 0.00000 0.00029 0.00029 -1.06219 D29 3.11440 -0.00005 0.00000 0.00014 0.00014 3.11454 D30 3.07070 0.00000 0.00000 0.00330 0.00330 3.07400 D31 -1.17623 0.00002 0.00000 0.00358 0.00358 -1.17265 D32 0.94835 0.00001 0.00000 0.00281 0.00281 0.95116 D33 1.04046 -0.00001 0.00000 0.00304 0.00304 1.04350 D34 3.07671 0.00001 0.00000 0.00332 0.00332 3.08004 D35 -1.08189 0.00000 0.00000 0.00255 0.00255 -1.07934 D36 -1.04246 0.00001 0.00000 0.00294 0.00295 -1.03951 D37 0.99380 0.00002 0.00000 0.00323 0.00323 0.99703 D38 3.11838 0.00002 0.00000 0.00246 0.00246 3.12083 D39 1.56340 0.00005 0.00000 -0.00110 -0.00110 1.56230 D40 -2.69989 0.00004 0.00000 -0.00115 -0.00115 -2.70104 D41 -2.11678 -0.00009 0.00000 -0.00262 -0.00262 -2.11941 D42 0.00231 -0.00002 0.00000 -0.00148 -0.00148 0.00083 D43 2.05843 -0.00002 0.00000 -0.00187 -0.00187 2.05656 D44 2.11119 -0.00008 0.00000 -0.00256 -0.00256 2.10862 D45 -2.05291 -0.00001 0.00000 -0.00142 -0.00142 -2.05433 D46 0.00321 -0.00001 0.00000 -0.00181 -0.00181 0.00141 D47 -2.09975 -0.00001 0.00000 0.00479 0.00479 -2.09495 D48 -0.00956 0.00000 0.00000 0.00462 0.00463 -0.00494 D49 0.01183 -0.00004 0.00000 0.00189 0.00189 0.01372 D50 0.56132 0.00003 0.00000 -0.00159 -0.00159 0.55973 D51 -1.55876 -0.00002 0.00000 -0.00236 -0.00236 -1.56112 D52 2.70368 0.00001 0.00000 -0.00181 -0.00181 2.70187 D53 -2.07404 0.00003 0.00000 -0.00145 -0.00145 -2.07549 D54 0.00426 0.00002 0.00000 -0.00165 -0.00164 0.00262 D55 2.09515 -0.00002 0.00000 -0.00215 -0.00215 2.09300 D56 -0.01842 0.00001 0.00000 0.00280 0.00280 -0.01562 D57 -0.53493 0.00002 0.00000 -0.00171 -0.00171 -0.53664 D58 -2.59825 0.00000 0.00000 -0.00149 -0.00149 -2.59974 D59 1.57246 -0.00002 0.00000 -0.00152 -0.00152 1.57094 D60 0.00439 -0.00002 0.00000 -0.00338 -0.00338 0.00101 D61 2.11471 -0.00001 0.00000 -0.00365 -0.00365 2.11106 D62 -2.09997 -0.00001 0.00000 -0.00362 -0.00362 -2.10359 D63 -2.10415 0.00000 0.00000 -0.00424 -0.00424 -2.10839 D64 0.00618 0.00000 0.00000 -0.00452 -0.00452 0.00166 D65 2.07468 0.00000 0.00000 -0.00448 -0.00448 2.07020 D66 2.11059 -0.00002 0.00000 -0.00446 -0.00446 2.10613 D67 -2.06227 -0.00002 0.00000 -0.00473 -0.00473 -2.06701 D68 0.00623 -0.00001 0.00000 -0.00470 -0.00470 0.00153 D69 0.53971 -0.00002 0.00000 -0.00170 -0.00170 0.53801 D70 -1.56823 0.00000 0.00000 -0.00167 -0.00167 -1.56989 D71 2.60285 -0.00001 0.00000 -0.00179 -0.00179 2.60106 D72 -2.08160 0.00003 0.00000 -0.00530 -0.00530 -2.08690 D73 0.01261 0.00002 0.00000 -0.00584 -0.00584 0.00677 D74 2.10396 0.00003 0.00000 -0.00530 -0.00530 2.09866 D75 2.08409 -0.00004 0.00000 0.00390 0.00390 2.08799 D76 -0.01039 -0.00003 0.00000 0.00459 0.00459 -0.00580 D77 -2.10139 -0.00004 0.00000 0.00379 0.00379 -2.09760 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.008321 0.001800 NO RMS Displacement 0.001929 0.001200 NO Predicted change in Energy=-6.903640D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070212 -0.666382 1.515105 2 6 0 1.097691 -1.278614 0.134390 3 6 0 1.148449 1.308024 0.158617 4 6 0 1.096430 0.671589 1.527615 5 1 0 1.023733 -1.281489 2.408498 6 1 0 1.073889 1.271372 2.432283 7 6 0 -0.108268 -0.728759 -0.666829 8 1 0 -0.079224 -1.124641 -1.691200 9 6 0 -0.078220 0.821060 -0.651717 10 1 0 -0.034309 1.235567 -1.668178 11 1 0 1.152161 2.400417 0.203055 12 1 0 1.058274 -2.370935 0.158253 13 6 0 2.404718 0.774307 -0.588209 14 1 0 2.421055 1.172828 -1.609776 15 1 0 3.304537 1.144542 -0.089855 16 6 0 2.374664 -0.780714 -0.602010 17 1 0 2.377648 -1.161413 -1.630488 18 1 0 3.258667 -1.193985 -0.109200 19 6 0 -2.064782 0.075047 0.296513 20 1 0 -2.240758 0.067244 1.382043 21 8 0 -1.351898 -1.086493 -0.075686 22 8 0 -1.306376 1.215116 -0.051531 23 1 0 -3.029985 0.099595 -0.233260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510615 0.000000 3 C 2.396760 2.587249 0.000000 4 C 1.338286 2.396741 1.510600 0.000000 5 H 1.085665 2.275312 3.432651 2.143770 0.000000 6 H 2.143856 3.432682 2.275183 1.085667 2.553464 7 C 2.480634 1.548751 2.531637 2.868424 3.323338 8 H 3.436800 2.177525 3.293458 3.869027 4.248368 9 C 2.868186 2.531671 1.548707 2.480248 3.872973 10 H 3.869195 3.294205 2.177464 3.436530 4.906558 11 H 3.336682 3.680075 1.093303 2.178627 4.293822 12 H 2.178691 1.093292 3.680064 3.336699 2.500338 13 C 2.877572 2.538691 1.555897 2.489755 3.887630 14 H 3.869413 3.286788 2.182893 3.442252 4.911487 15 H 3.293563 3.285139 2.176507 2.777703 4.162867 16 C 2.489346 1.555908 2.538698 2.877216 3.337507 17 H 3.442267 2.183305 3.287849 3.869759 4.261562 18 H 2.775981 2.176308 3.284021 3.291625 3.367698 19 C 3.444252 3.443823 3.444431 3.444524 3.979899 20 H 3.393881 3.809621 3.810909 3.394591 3.678259 21 O 2.928093 2.466076 3.469921 3.414051 3.442792 22 O 3.412119 3.468832 2.465555 2.926193 4.208823 23 H 4.522733 4.367188 4.367285 4.522738 5.031789 6 7 8 9 10 6 H 0.000000 7 C 3.873308 0.000000 8 H 4.906491 1.098590 0.000000 9 C 3.322829 1.550183 2.205964 0.000000 10 H 4.247725 2.206070 2.360748 1.098608 0.000000 11 H 2.500066 3.483837 4.186949 2.176888 2.503218 12 H 4.293932 2.176769 2.503522 3.483748 4.187654 13 C 3.337896 2.929246 3.315503 2.484190 2.707018 14 H 4.261785 3.301917 3.396527 2.699629 2.456860 15 H 3.369431 3.935657 4.377595 3.444325 3.694223 16 C 3.887160 2.484322 2.706693 2.929981 3.317417 17 H 4.911654 2.701038 2.457897 3.304463 3.400657 18 H 4.160574 3.444363 3.694462 3.935676 4.379135 19 C 3.980448 2.324237 3.054945 2.324243 3.054446 20 H 3.679648 3.062517 3.941781 3.062839 3.941731 21 O 4.211161 1.422688 2.056949 2.364916 3.108704 22 O 3.440663 2.364890 3.109482 1.422628 2.057212 23 H 5.031894 3.067667 3.511599 3.067333 3.510484 11 12 13 14 15 11 H 0.000000 12 H 4.772486 0.000000 13 C 2.199825 3.501808 0.000000 14 H 2.530498 4.188240 1.096671 0.000000 15 H 2.509131 4.179214 1.093209 1.758266 0.000000 16 C 3.501748 2.199928 1.555372 2.198652 2.198540 17 H 4.189312 2.530471 2.198657 2.334737 2.924056 18 H 4.177870 2.509675 2.198375 2.924915 2.339057 19 C 3.970492 3.969310 4.609569 4.996179 5.488414 20 H 4.283177 4.280887 5.095318 5.648522 5.837581 21 O 4.301925 2.741067 4.223437 4.657590 5.163343 22 O 2.741197 4.300621 3.775520 4.040255 4.611613 23 H 4.793172 4.792771 5.487915 5.723676 6.421733 16 17 18 19 20 16 C 0.000000 17 H 1.096680 0.000000 18 H 1.093213 1.758287 0.000000 19 C 4.609594 4.997734 5.487637 0.000000 20 H 5.094862 5.649302 5.835938 1.099729 0.000000 21 O 3.775949 4.041353 4.611940 1.412767 2.060620 22 O 4.223319 4.659724 5.162045 1.412824 2.060537 23 H 5.488274 5.725808 6.421517 1.101307 1.798091 21 22 23 21 O 0.000000 22 O 2.302186 0.000000 23 H 2.060973 2.061126 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664324 -0.667936 1.478855 2 6 0 0.746055 -1.293563 0.106314 3 6 0 0.746690 1.293685 0.104185 4 6 0 0.664616 0.670349 1.477731 5 1 0 0.602050 -1.274690 2.376986 6 1 0 0.602741 1.278773 2.374761 7 6 0 -0.444883 -0.775402 -0.737370 8 1 0 -0.376707 -1.181068 -1.756040 9 6 0 -0.444885 0.774781 -0.738061 10 1 0 -0.377555 1.179679 -1.757111 11 1 0 0.728191 2.386341 0.136931 12 1 0 0.726766 -2.386144 0.140738 13 6 0 2.035351 0.776852 -0.597991 14 1 0 2.075589 1.165181 -1.622817 15 1 0 2.912143 1.169534 -0.076318 16 6 0 2.035407 -0.778519 -0.595934 17 1 0 2.077377 -1.169553 -1.619671 18 1 0 2.911510 -1.169518 -0.071836 19 6 0 -2.445161 0.000077 0.156834 20 1 0 -2.654357 -0.000071 1.236483 21 8 0 -1.699107 -1.151149 -0.180793 22 8 0 -1.698265 1.151036 -0.180081 23 1 0 -3.393854 0.000495 -0.402503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0584022 1.1515726 1.0442801 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9773660089 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.20D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000316 0.000046 -0.000056 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.601823962 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0092 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 -0.000055373 0.000178426 0.000004810 2 6 0.000003706 -0.000028802 0.000018075 3 6 0.000015585 0.000025048 0.000034930 4 6 0.000015225 -0.000160358 -0.000003062 5 1 0.000015882 -0.000005638 -0.000001479 6 1 0.000011580 -0.000012900 0.000006530 7 6 -0.000031966 0.000034875 -0.000050847 8 1 0.000005340 -0.000007081 0.000010821 9 6 -0.000002512 -0.000005877 -0.000031381 10 1 -0.000022105 -0.000005687 0.000004074 11 1 0.000002604 0.000001273 -0.000007021 12 1 0.000024210 -0.000008449 0.000000739 13 6 -0.000050839 0.000006150 -0.000003309 14 1 0.000002633 0.000003592 0.000009804 15 1 0.000000736 -0.000010220 0.000010758 16 6 -0.000010823 0.000000715 -0.000010089 17 1 -0.000024587 -0.000008061 0.000023798 18 1 0.000000746 -0.000002792 0.000000448 19 6 0.000009607 0.000023486 0.000030099 20 1 0.000008289 0.000002966 0.000000633 21 8 0.000079743 -0.000041062 -0.000023334 22 8 0.000008832 0.000020472 -0.000035260 23 1 -0.000006512 -0.000000076 0.000010264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178426 RMS 0.000035835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140989 RMS 0.000018797 Search for a saddle point. Step number 60 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 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00173 0.00176 0.00243 0.00745 0.01366 Eigenvalues --- 0.01646 0.02122 0.02711 0.03122 0.03475 Eigenvalues --- 0.03830 0.04056 0.04292 0.04544 0.04961 Eigenvalues --- 0.05389 0.05771 0.06566 0.06754 0.07911 Eigenvalues --- 0.07972 0.08605 0.08784 0.09285 0.09776 Eigenvalues --- 0.10035 0.10884 0.11166 0.11819 0.12422 Eigenvalues --- 0.13072 0.14438 0.14784 0.15856 0.17720 Eigenvalues --- 0.18253 0.20761 0.21821 0.23019 0.24974 Eigenvalues --- 0.25482 0.26719 0.28174 0.29024 0.31171 Eigenvalues --- 0.31666 0.31968 0.32216 0.33045 0.33403 Eigenvalues --- 0.34770 0.34945 0.35097 0.35841 0.35948 Eigenvalues --- 0.36994 0.41400 0.44675 0.45297 0.47265 Eigenvalues --- 0.58164 0.64673 1.19376 Eigenvectors required to have negative eigenvalues: D73 D76 D72 D74 D75 1 0.36608 -0.35318 0.33707 0.33504 -0.32440 D77 D48 D47 D54 D55 1 -0.32183 -0.23163 -0.21899 0.20079 0.18233 RFO step: Lambda0=2.872971279D-07 Lambda=-3.59867294D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142634 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85465 0.00001 0.00000 -0.00005 -0.00005 2.85460 R2 2.52899 -0.00014 0.00000 -0.00042 -0.00042 2.52857 R3 2.05161 0.00000 0.00000 0.00001 0.00001 2.05162 R4 2.06602 0.00001 0.00000 0.00001 0.00001 2.06604 R5 2.94024 -0.00001 0.00000 -0.00011 -0.00011 2.94013 R6 2.85462 0.00003 0.00000 0.00000 0.00000 2.85462 R7 2.92663 0.00001 0.00000 0.00034 0.00034 2.92697 R8 2.06604 0.00000 0.00000 0.00001 0.00001 2.06605 R9 2.94022 -0.00004 0.00000 -0.00042 -0.00042 2.93980 R10 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R11 2.07603 -0.00002 0.00000 0.00012 0.00012 2.07616 R12 2.92942 0.00000 0.00000 0.00003 0.00003 2.92945 R13 2.68849 -0.00006 0.00000 -0.00009 -0.00009 2.68840 R14 4.64475 -0.00003 0.00000 -0.00189 -0.00189 4.64286 R15 2.07607 -0.00001 0.00000 -0.00006 -0.00006 2.07601 R16 2.68838 -0.00003 0.00000 -0.00017 -0.00017 2.68821 R17 4.64279 0.00001 0.00000 0.00164 0.00164 4.64444 R18 2.07241 0.00000 0.00000 -0.00010 -0.00010 2.07231 R19 2.06587 0.00000 0.00000 0.00005 0.00005 2.06591 R20 2.93923 0.00000 0.00000 0.00002 0.00002 2.93925 R21 2.07243 -0.00001 0.00000 -0.00010 -0.00010 2.07233 R22 2.06587 0.00000 0.00000 0.00002 0.00002 2.06589 R23 2.07819 0.00000 0.00000 -0.00007 -0.00007 2.07812 R24 2.66974 0.00004 0.00000 0.00018 0.00018 2.66992 R25 2.66985 0.00000 0.00000 0.00000 0.00000 2.66985 R26 2.08117 0.00000 0.00000 0.00007 0.00007 2.08124 A1 1.99696 0.00002 0.00000 0.00013 0.00013 1.99708 A2 2.12151 -0.00001 0.00000 -0.00032 -0.00032 2.12119 A3 2.16468 0.00000 0.00000 0.00019 0.00019 2.16487 A4 1.96527 0.00002 0.00000 0.00008 0.00008 1.96535 A5 1.89424 -0.00001 0.00000 0.00042 0.00042 1.89466 A6 1.93868 -0.00001 0.00000 -0.00002 -0.00002 1.93866 A7 1.89066 0.00001 0.00000 0.00015 0.00015 1.89080 A8 1.96519 0.00001 0.00000 0.00009 0.00009 1.96528 A9 1.89472 -0.00001 0.00000 -0.00026 -0.00026 1.89446 A10 1.91572 0.00000 0.00000 -0.00008 -0.00008 1.91564 A11 1.85513 -0.00001 0.00000 0.00011 0.00011 1.85524 A12 1.93854 0.00001 0.00000 -0.00001 0.00000 1.93854 A13 1.99700 0.00002 0.00000 0.00008 0.00008 1.99708 A14 2.16483 -0.00003 0.00000 -0.00014 -0.00014 2.16469 A15 2.12132 0.00000 0.00000 0.00006 0.00006 2.12138 A16 1.94857 0.00003 0.00000 0.00015 0.00015 1.94871 A17 1.89646 0.00000 0.00000 0.00044 0.00044 1.89690 A18 1.83826 0.00000 0.00000 -0.00005 -0.00005 1.83821 A19 1.57958 -0.00003 0.00000 -0.00054 -0.00054 1.57904 A20 1.91220 -0.00001 0.00000 -0.00010 -0.00010 1.91211 A21 1.91114 0.00003 0.00000 0.00012 0.00012 1.91127 A22 1.95622 -0.00003 0.00000 -0.00026 -0.00026 1.95596 A23 1.94869 -0.00001 0.00000 -0.00001 -0.00001 1.94868 A24 1.83828 0.00002 0.00000 0.00015 0.00015 1.83843 A25 1.89688 0.00000 0.00000 0.00010 0.00010 1.89698 A26 1.57911 -0.00003 0.00000 0.00025 0.00025 1.57937 A27 1.91187 0.00000 0.00000 0.00029 0.00029 1.91216 A28 1.90668 0.00000 0.00000 -0.00022 -0.00022 1.90646 A29 1.90881 0.00000 0.00000 0.00000 0.00000 1.90880 A30 1.86430 0.00000 0.00000 0.00003 0.00003 1.86433 A31 1.93407 0.00001 0.00000 0.00021 0.00021 1.93428 A32 1.93750 -0.00001 0.00000 -0.00030 -0.00030 1.93720 A33 1.58733 0.00001 0.00000 -0.00097 -0.00097 1.58636 A34 1.90879 0.00000 0.00000 0.00009 0.00009 1.90888 A35 1.91241 0.00001 0.00000 -0.00046 -0.00046 1.91195 A36 1.90639 -0.00001 0.00000 0.00029 0.00029 1.90668 A37 1.93406 0.00000 0.00000 -0.00008 -0.00008 1.93398 A38 1.93727 0.00000 0.00000 0.00009 0.00009 1.93735 A39 1.86432 0.00000 0.00000 0.00006 0.00006 1.86438 A40 1.58605 0.00001 0.00000 0.00129 0.00129 1.58734 A41 1.91236 0.00000 0.00000 -0.00029 -0.00029 1.91207 A42 1.91218 -0.00001 0.00000 -0.00007 -0.00007 1.91211 A43 1.91213 0.00000 0.00000 -0.00001 -0.00001 1.91212 A44 1.90464 0.00001 0.00000 0.00004 0.00004 1.90468 A45 1.91116 0.00000 0.00000 0.00025 0.00025 1.91141 A46 1.91131 0.00000 0.00000 0.00008 0.00008 1.91140 A47 1.92178 -0.00001 0.00000 -0.00003 -0.00003 1.92175 A48 1.92179 -0.00002 0.00000 -0.00008 -0.00008 1.92171 D1 -3.12473 -0.00002 0.00000 -0.00009 -0.00009 -3.12481 D2 1.00481 -0.00001 0.00000 -0.00042 -0.00042 1.00439 D3 0.00756 0.00000 0.00000 0.00022 0.00022 0.00778 D4 -2.14609 0.00001 0.00000 -0.00012 -0.00012 -2.14620 D5 -0.00005 0.00000 0.00000 -0.00024 -0.00024 -0.00030 D6 3.13217 0.00001 0.00000 0.00025 0.00025 3.13242 D7 -3.13208 -0.00001 0.00000 -0.00055 -0.00055 -3.13263 D8 0.00014 -0.00001 0.00000 -0.00006 -0.00006 0.00008 D9 -0.95271 0.00002 0.00000 0.00166 0.00166 -0.95105 D10 -3.07587 0.00001 0.00000 0.00199 0.00199 -3.07389 D11 1.17062 0.00001 0.00000 0.00201 0.00201 1.17262 D12 -3.12225 0.00001 0.00000 0.00127 0.00127 -3.12098 D13 1.03777 0.00000 0.00000 0.00160 0.00160 1.03937 D14 -0.99892 0.00000 0.00000 0.00162 0.00162 -0.99730 D15 1.00310 -0.00001 0.00000 0.00003 0.00003 1.00313 D16 -2.12938 -0.00002 0.00000 -0.00044 -0.00044 -2.12983 D17 3.12505 0.00000 0.00000 0.00009 0.00009 3.12514 D18 -0.00743 -0.00001 0.00000 -0.00039 -0.00039 -0.00782 D19 -1.00438 0.00000 0.00000 -0.00004 -0.00004 -1.00441 D20 2.14633 0.00000 0.00000 -0.00052 -0.00051 2.14581 D21 -0.95273 0.00000 0.00000 0.00104 0.00104 -0.95169 D22 -3.09542 0.00000 0.00000 0.00104 0.00104 -3.09437 D23 1.08132 0.00000 0.00000 0.00101 0.00101 1.08232 D24 -3.10483 -0.00001 0.00000 0.00088 0.00088 -3.10395 D25 1.03566 -0.00001 0.00000 0.00089 0.00089 1.03655 D26 -1.07079 -0.00001 0.00000 0.00085 0.00085 -1.06994 D27 1.08050 -0.00001 0.00000 0.00087 0.00087 1.08136 D28 -1.06219 -0.00001 0.00000 0.00087 0.00087 -1.06132 D29 3.11454 -0.00001 0.00000 0.00083 0.00083 3.11537 D30 3.07400 0.00000 0.00000 0.00167 0.00167 3.07567 D31 -1.17265 0.00000 0.00000 0.00174 0.00174 -1.17091 D32 0.95116 -0.00002 0.00000 0.00123 0.00123 0.95239 D33 1.04350 -0.00001 0.00000 0.00157 0.00157 1.04507 D34 3.08004 0.00000 0.00000 0.00164 0.00164 3.08168 D35 -1.07934 -0.00002 0.00000 0.00113 0.00113 -1.07821 D36 -1.03951 0.00000 0.00000 0.00160 0.00160 -1.03791 D37 0.99703 0.00000 0.00000 0.00167 0.00167 0.99870 D38 3.12083 -0.00002 0.00000 0.00116 0.00116 3.12200 D39 1.56230 0.00003 0.00000 -0.00113 -0.00113 1.56117 D40 -2.70104 0.00005 0.00000 -0.00084 -0.00084 -2.70188 D41 -2.11941 -0.00002 0.00000 -0.00153 -0.00153 -2.12094 D42 0.00083 0.00000 0.00000 -0.00146 -0.00146 -0.00063 D43 2.05656 0.00001 0.00000 -0.00126 -0.00126 2.05530 D44 2.10862 -0.00004 0.00000 -0.00210 -0.00210 2.10652 D45 -2.05433 -0.00002 0.00000 -0.00203 -0.00203 -2.05635 D46 0.00141 -0.00001 0.00000 -0.00183 -0.00183 -0.00042 D47 -2.09495 -0.00003 0.00000 0.00340 0.00340 -2.09155 D48 -0.00494 0.00001 0.00000 0.00377 0.00377 -0.00117 D49 0.01372 0.00000 0.00000 0.00191 0.00191 0.01563 D50 0.55973 0.00000 0.00000 -0.00127 -0.00127 0.55847 D51 -1.56112 0.00000 0.00000 -0.00122 -0.00122 -1.56233 D52 2.70187 -0.00002 0.00000 -0.00145 -0.00144 2.70042 D53 -2.07549 0.00003 0.00000 -0.00058 -0.00058 -2.07607 D54 0.00262 0.00001 0.00000 -0.00074 -0.00074 0.00187 D55 2.09300 0.00001 0.00000 -0.00063 -0.00063 2.09237 D56 -0.01562 0.00000 0.00000 0.00191 0.00191 -0.01372 D57 -0.53664 -0.00001 0.00000 -0.00142 -0.00142 -0.53806 D58 -2.59974 -0.00001 0.00000 -0.00133 -0.00133 -2.60106 D59 1.57094 0.00000 0.00000 -0.00110 -0.00110 1.56984 D60 0.00101 0.00000 0.00000 -0.00192 -0.00192 -0.00091 D61 2.11106 0.00001 0.00000 -0.00248 -0.00248 2.10858 D62 -2.10359 0.00001 0.00000 -0.00239 -0.00239 -2.10598 D63 -2.10839 -0.00001 0.00000 -0.00241 -0.00241 -2.11079 D64 0.00166 0.00000 0.00000 -0.00297 -0.00297 -0.00130 D65 2.07020 0.00000 0.00000 -0.00288 -0.00288 2.06732 D66 2.10613 -0.00001 0.00000 -0.00239 -0.00239 2.10374 D67 -2.06701 0.00000 0.00000 -0.00295 -0.00295 -2.06995 D68 0.00153 0.00000 0.00000 -0.00286 -0.00286 -0.00133 D69 0.53801 0.00002 0.00000 -0.00124 -0.00124 0.53677 D70 -1.56989 0.00001 0.00000 -0.00100 -0.00100 -1.57090 D71 2.60106 0.00001 0.00000 -0.00110 -0.00110 2.59996 D72 -2.08690 0.00001 0.00000 -0.00415 -0.00415 -2.09105 D73 0.00677 0.00000 0.00000 -0.00438 -0.00438 0.00239 D74 2.09866 0.00001 0.00000 -0.00411 -0.00411 2.09455 D75 2.08799 -0.00001 0.00000 0.00275 0.00275 2.09073 D76 -0.00580 -0.00001 0.00000 0.00312 0.00312 -0.00268 D77 -2.09760 -0.00001 0.00000 0.00274 0.00274 -2.09486 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006527 0.001800 NO RMS Displacement 0.001426 0.001200 NO Predicted change in Energy=-3.633315D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071036 -0.666434 1.515262 2 6 0 1.098365 -1.278827 0.134644 3 6 0 1.148364 1.307878 0.158797 4 6 0 1.096683 0.671325 1.527754 5 1 0 1.025361 -1.281736 2.408568 6 1 0 1.074368 1.270975 2.432518 7 6 0 -0.108457 -0.729288 -0.665756 8 1 0 -0.080639 -1.126067 -1.689883 9 6 0 -0.078234 0.820550 -0.651765 10 1 0 -0.033970 1.234284 -1.668494 11 1 0 1.151709 2.400277 0.203211 12 1 0 1.059507 -2.371174 0.158578 13 6 0 2.404771 0.774641 -0.587678 14 1 0 2.422301 1.174285 -1.608732 15 1 0 3.304268 1.143915 -0.087974 16 6 0 2.374374 -0.780370 -0.602927 17 1 0 2.375335 -1.159975 -1.631759 18 1 0 3.259157 -1.194387 -0.112129 19 6 0 -2.065345 0.075693 0.295880 20 1 0 -2.244015 0.069642 1.380946 21 8 0 -1.351076 -1.086414 -0.072232 22 8 0 -1.306280 1.215356 -0.052056 23 1 0 -3.029272 0.099136 -0.236341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510588 0.000000 3 C 2.396641 2.587301 0.000000 4 C 1.338063 2.396633 1.510602 0.000000 5 H 1.085669 2.275097 3.432594 2.143680 0.000000 6 H 2.143577 3.432533 2.275224 1.085668 2.553293 7 C 2.480321 1.548888 2.531706 2.868025 3.322982 8 H 3.436651 2.177679 3.294261 3.869095 4.247913 9 C 2.868441 2.531839 1.548884 2.480525 3.873392 10 H 3.869118 3.293815 2.177687 3.436758 4.906626 11 H 3.336571 3.680129 1.093307 2.178697 4.293808 12 H 2.178729 1.093300 3.680125 3.336589 2.500099 13 C 2.877135 2.538735 1.555675 2.489342 3.887023 14 H 3.869561 3.287845 2.182870 3.442061 4.911434 15 H 3.291665 3.284090 2.176166 2.776211 4.160519 16 C 2.489657 1.555850 2.538524 2.877449 3.337709 17 H 3.442168 2.182879 3.286616 3.869255 4.261630 18 H 2.777590 2.176476 3.284841 3.293386 3.369182 19 C 3.445943 3.445254 3.444560 3.445390 3.982276 20 H 3.398442 3.813546 3.812495 3.397623 3.683891 21 O 2.926285 2.465680 3.468892 3.411910 3.440926 22 O 3.413100 3.469599 2.465420 2.926773 4.210307 23 H 4.524017 4.367355 4.366902 4.523597 5.034123 6 7 8 9 10 6 H 0.000000 7 C 3.872909 0.000000 8 H 4.906530 1.098655 0.000000 9 C 3.323277 1.550197 2.206131 0.000000 10 H 4.248300 2.206048 2.360909 1.098577 0.000000 11 H 2.500223 3.483863 4.187790 2.176989 2.503728 12 H 4.293748 2.177029 2.503404 3.483994 4.187268 13 C 3.337350 2.929883 3.317350 2.484256 2.706824 14 H 4.261217 3.304169 3.400428 2.700664 2.457730 15 H 3.367711 3.935660 4.379101 3.444379 3.694597 16 C 3.887409 2.484151 2.707041 2.929269 3.315779 17 H 4.911250 2.699607 2.456896 3.301949 3.396849 18 H 4.162516 3.444364 3.694349 3.935652 4.377831 19 C 3.981421 2.324252 3.053938 2.324103 3.054109 20 H 3.682481 3.063966 3.942068 3.063721 3.942052 21 O 4.208780 1.422643 2.057274 2.364847 3.109415 22 O 3.441465 2.364963 3.109170 1.422540 2.057183 23 H 5.033474 3.066242 3.508324 3.066209 3.508768 11 12 13 14 15 11 H 0.000000 12 H 4.772550 0.000000 13 C 2.199628 3.501826 0.000000 14 H 2.529940 4.189376 1.096619 0.000000 15 H 2.509332 4.177989 1.093235 1.758265 0.000000 16 C 3.501612 2.199868 1.555383 2.198777 2.198352 17 H 4.188051 2.530555 2.198570 2.334846 2.924739 18 H 4.178802 2.509296 2.198453 2.924168 2.338862 19 C 3.970102 3.971235 4.609895 4.997341 5.488276 20 H 4.283674 4.285443 5.097422 5.650922 5.839112 21 O 4.300793 2.741312 4.223221 4.659396 5.162058 22 O 2.740603 4.301687 3.775317 4.040698 4.611241 23 H 4.792604 4.793381 5.487127 5.723552 6.420849 16 17 18 19 20 16 C 0.000000 17 H 1.096630 0.000000 18 H 1.093221 1.758295 0.000000 19 C 4.609967 4.996229 5.489070 0.000000 20 H 5.097822 5.650375 5.840543 1.099694 0.000000 21 O 3.775484 4.040257 4.611670 1.412862 2.060468 22 O 4.222984 4.657462 5.162720 1.412824 2.060462 23 H 5.487012 5.722091 6.421290 1.101346 1.798086 21 22 23 21 O 0.000000 22 O 2.302295 0.000000 23 H 2.061262 2.061216 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665034 -0.669818 1.477907 2 6 0 0.746832 -1.293779 0.104641 3 6 0 0.746259 1.293522 0.105833 4 6 0 0.664527 0.668245 1.478519 5 1 0 0.603606 -1.277949 2.375170 6 1 0 0.602702 1.275344 2.376451 7 6 0 -0.445012 -0.775037 -0.737656 8 1 0 -0.377901 -1.180262 -1.756641 9 6 0 -0.445075 0.775160 -0.737414 10 1 0 -0.377360 1.180647 -1.756171 11 1 0 0.727200 2.386128 0.139986 12 1 0 0.728287 -2.386421 0.137707 13 6 0 2.035183 0.778328 -0.596574 14 1 0 2.076587 1.169168 -1.620343 15 1 0 2.911520 1.169518 -0.072964 16 6 0 2.035211 -0.777054 -0.598029 17 1 0 2.075298 -1.165677 -1.622706 18 1 0 2.912197 -1.169342 -0.076360 19 6 0 -2.445837 0.000065 0.155689 20 1 0 -2.657831 0.000147 1.234756 21 8 0 -1.698288 -1.151088 -0.179269 22 8 0 -1.698453 1.151207 -0.179514 23 1 0 -3.393115 -0.000045 -0.406119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0585440 1.1515722 1.0442323 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9818928191 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.20D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000554 -0.000037 -0.000095 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.601823857 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0092 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 0.000008291 -0.000096533 0.000007171 2 6 -0.000066504 0.000041386 -0.000024783 3 6 -0.000083429 0.000035162 -0.000001513 4 6 0.000012209 0.000069651 0.000021612 5 1 0.000000259 0.000016032 0.000010062 6 1 0.000000511 0.000002429 -0.000000567 7 6 -0.000000126 -0.000024051 -0.000040530 8 1 -0.000005828 0.000020095 0.000025063 9 6 0.000098429 0.000001308 0.000026984 10 1 -0.000005206 0.000005214 -0.000011328 11 1 -0.000002824 -0.000000984 0.000002177 12 1 0.000007460 0.000001787 -0.000001875 13 6 0.000047771 -0.000029608 0.000023511 14 1 -0.000004154 -0.000001477 -0.000022828 15 1 -0.000005365 0.000000025 -0.000009030 16 6 -0.000011401 0.000005926 -0.000002891 17 1 0.000005159 -0.000023650 -0.000010729 18 1 -0.000005639 0.000002270 0.000000739 19 6 0.000010295 -0.000021988 -0.000005306 20 1 0.000002591 -0.000002169 0.000000463 21 8 0.000020548 0.000014125 0.000008464 22 8 -0.000022913 -0.000014400 0.000002198 23 1 -0.000000135 -0.000000548 0.000002936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098429 RMS 0.000027327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051648 RMS 0.000012961 Search for a saddle point. Step number 61 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 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00216 0.00203 0.00261 0.00746 0.01363 Eigenvalues --- 0.01647 0.02112 0.02702 0.03118 0.03475 Eigenvalues --- 0.03821 0.04056 0.04292 0.04546 0.04967 Eigenvalues --- 0.05382 0.05779 0.06570 0.06770 0.07921 Eigenvalues --- 0.07973 0.08605 0.08783 0.09286 0.09809 Eigenvalues --- 0.10042 0.10885 0.11182 0.11821 0.12431 Eigenvalues --- 0.13067 0.14450 0.14792 0.15777 0.17727 Eigenvalues --- 0.18260 0.20750 0.21798 0.23033 0.24979 Eigenvalues --- 0.25479 0.26721 0.28169 0.29035 0.31192 Eigenvalues --- 0.31670 0.31972 0.32217 0.33053 0.33421 Eigenvalues --- 0.34772 0.34945 0.35100 0.35842 0.35949 Eigenvalues --- 0.37007 0.41410 0.44689 0.45339 0.47264 Eigenvalues --- 0.58262 0.64690 1.18887 Eigenvectors required to have negative eigenvalues: D73 D72 D76 D74 D75 1 0.38075 0.35236 -0.35207 0.34962 -0.32158 D77 D48 D47 D54 D55 1 -0.31793 -0.25450 -0.24369 0.18605 0.17683 RFO step: Lambda0=4.974097436D-11 Lambda=-1.67597043D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037214 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85460 0.00001 0.00000 0.00004 0.00004 2.85463 R2 2.52857 0.00005 0.00000 0.00018 0.00018 2.52875 R3 2.05162 0.00000 0.00000 -0.00001 -0.00001 2.05161 R4 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 R5 2.94013 0.00002 0.00000 0.00002 0.00002 2.94015 R6 2.85462 0.00000 0.00000 0.00003 0.00003 2.85465 R7 2.92697 -0.00004 0.00000 -0.00033 -0.00033 2.92664 R8 2.06605 0.00000 0.00000 -0.00001 -0.00001 2.06604 R9 2.93980 0.00004 0.00000 0.00035 0.00035 2.94015 R10 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R11 2.07616 -0.00003 0.00000 -0.00009 -0.00009 2.07607 R12 2.92945 0.00001 0.00000 0.00000 0.00000 2.92945 R13 2.68840 -0.00003 0.00000 -0.00005 -0.00005 2.68836 R14 4.64286 -0.00003 0.00000 0.00092 0.00092 4.64378 R15 2.07601 0.00001 0.00000 0.00006 0.00006 2.07607 R16 2.68821 0.00001 0.00000 0.00012 0.00012 2.68833 R17 4.64444 0.00000 0.00000 -0.00110 -0.00110 4.64334 R18 2.07231 0.00002 0.00000 0.00009 0.00009 2.07240 R19 2.06591 -0.00001 0.00000 -0.00005 -0.00005 2.06587 R20 2.93925 0.00000 0.00000 -0.00002 -0.00002 2.93923 R21 2.07233 0.00002 0.00000 0.00009 0.00009 2.07242 R22 2.06589 0.00000 0.00000 -0.00001 -0.00001 2.06587 R23 2.07812 0.00000 0.00000 0.00001 0.00001 2.07813 R24 2.66992 -0.00002 0.00000 -0.00011 -0.00011 2.66981 R25 2.66985 0.00001 0.00000 0.00000 0.00000 2.66985 R26 2.08124 0.00000 0.00000 0.00001 0.00001 2.08125 A1 1.99708 -0.00001 0.00000 -0.00006 -0.00006 1.99702 A2 2.12119 0.00003 0.00000 0.00023 0.00023 2.12142 A3 2.16487 -0.00001 0.00000 -0.00017 -0.00017 2.16470 A4 1.96535 -0.00001 0.00000 -0.00006 -0.00006 1.96529 A5 1.89466 0.00000 0.00000 -0.00015 -0.00015 1.89451 A6 1.93866 -0.00001 0.00000 -0.00017 -0.00017 1.93849 A7 1.89080 0.00000 0.00000 0.00004 0.00004 1.89084 A8 1.96528 -0.00001 0.00000 -0.00005 -0.00005 1.96522 A9 1.89446 0.00000 0.00000 0.00002 0.00002 1.89448 A10 1.91564 0.00002 0.00000 0.00006 0.00006 1.91570 A11 1.85524 -0.00002 0.00000 -0.00012 -0.00012 1.85512 A12 1.93854 0.00001 0.00000 0.00005 0.00005 1.93859 A13 1.99708 -0.00001 0.00000 -0.00004 -0.00004 1.99704 A14 2.16469 0.00001 0.00000 0.00005 0.00005 2.16474 A15 2.12138 0.00000 0.00000 -0.00001 -0.00001 2.12137 A16 1.94871 -0.00001 0.00000 -0.00010 -0.00010 1.94862 A17 1.89690 -0.00001 0.00000 0.00004 0.00004 1.89694 A18 1.83821 0.00001 0.00000 0.00010 0.00010 1.83831 A19 1.57904 -0.00001 0.00000 0.00002 0.00002 1.57905 A20 1.91211 0.00002 0.00000 0.00013 0.00013 1.91224 A21 1.91127 0.00001 0.00000 0.00000 0.00000 1.91127 A22 1.95596 -0.00001 0.00000 -0.00001 -0.00001 1.95595 A23 1.94868 -0.00002 0.00000 -0.00005 -0.00005 1.94863 A24 1.83843 -0.00001 0.00000 -0.00014 -0.00014 1.83828 A25 1.89698 0.00001 0.00000 0.00006 0.00006 1.89704 A26 1.57937 0.00000 0.00000 -0.00005 -0.00005 1.57931 A27 1.91216 0.00001 0.00000 -0.00020 -0.00020 1.91196 A28 1.90646 0.00000 0.00000 0.00011 0.00011 1.90657 A29 1.90880 -0.00001 0.00000 0.00000 0.00000 1.90880 A30 1.86433 0.00000 0.00000 0.00008 0.00008 1.86441 A31 1.93428 -0.00001 0.00000 -0.00013 -0.00013 1.93414 A32 1.93720 0.00001 0.00000 0.00014 0.00014 1.93735 A33 1.58636 -0.00001 0.00000 0.00048 0.00048 1.58684 A34 1.90888 0.00000 0.00000 -0.00006 -0.00006 1.90882 A35 1.91195 0.00000 0.00000 0.00007 0.00007 1.91201 A36 1.90668 0.00000 0.00000 -0.00008 -0.00008 1.90660 A37 1.93398 0.00000 0.00000 0.00009 0.00009 1.93408 A38 1.93735 0.00000 0.00000 -0.00001 -0.00001 1.93735 A39 1.86438 -0.00001 0.00000 -0.00001 -0.00001 1.86437 A40 1.58734 -0.00002 0.00000 -0.00040 -0.00040 1.58694 A41 1.91207 0.00000 0.00000 -0.00001 -0.00001 1.91207 A42 1.91211 0.00000 0.00000 -0.00003 -0.00003 1.91208 A43 1.91212 0.00000 0.00000 -0.00001 -0.00001 1.91211 A44 1.90468 0.00001 0.00000 0.00001 0.00001 1.90468 A45 1.91141 0.00000 0.00000 0.00002 0.00002 1.91144 A46 1.91140 0.00000 0.00000 0.00002 0.00002 1.91141 A47 1.92175 0.00000 0.00000 -0.00001 -0.00001 1.92174 A48 1.92171 -0.00001 0.00000 0.00005 0.00005 1.92176 D1 -3.12481 0.00000 0.00000 -0.00015 -0.00015 -3.12496 D2 1.00439 0.00002 0.00000 0.00023 0.00023 1.00461 D3 0.00778 -0.00001 0.00000 -0.00022 -0.00022 0.00756 D4 -2.14620 0.00001 0.00000 0.00015 0.00015 -2.14606 D5 -0.00030 0.00000 0.00000 0.00011 0.00011 -0.00018 D6 3.13242 -0.00001 0.00000 -0.00006 -0.00006 3.13236 D7 -3.13263 0.00000 0.00000 0.00019 0.00019 -3.13244 D8 0.00008 -0.00001 0.00000 0.00002 0.00002 0.00010 D9 -0.95105 -0.00002 0.00000 -0.00065 -0.00065 -0.95170 D10 -3.07389 -0.00002 0.00000 -0.00077 -0.00077 -3.07466 D11 1.17262 -0.00002 0.00000 -0.00075 -0.00075 1.17188 D12 -3.12098 0.00000 0.00000 -0.00035 -0.00035 -3.12133 D13 1.03937 0.00000 0.00000 -0.00047 -0.00047 1.03890 D14 -0.99730 0.00000 0.00000 -0.00044 -0.00044 -0.99775 D15 1.00313 -0.00003 0.00000 -0.00013 -0.00013 1.00300 D16 -2.12983 -0.00002 0.00000 0.00003 0.00003 -2.12980 D17 3.12514 -0.00001 0.00000 -0.00006 -0.00006 3.12508 D18 -0.00782 -0.00001 0.00000 0.00010 0.00010 -0.00772 D19 -1.00441 -0.00001 0.00000 -0.00002 -0.00002 -1.00443 D20 2.14581 0.00000 0.00000 0.00015 0.00015 2.14596 D21 -0.95169 -0.00001 0.00000 -0.00023 -0.00023 -0.95192 D22 -3.09437 -0.00001 0.00000 -0.00026 -0.00026 -3.09463 D23 1.08232 -0.00002 0.00000 -0.00033 -0.00033 1.08200 D24 -3.10395 0.00000 0.00000 -0.00023 -0.00023 -3.10417 D25 1.03655 0.00000 0.00000 -0.00025 -0.00025 1.03630 D26 -1.06994 -0.00001 0.00000 -0.00032 -0.00032 -1.07026 D27 1.08136 -0.00001 0.00000 -0.00025 -0.00025 1.08112 D28 -1.06132 -0.00001 0.00000 -0.00027 -0.00027 -1.06160 D29 3.11537 -0.00002 0.00000 -0.00035 -0.00035 3.11503 D30 3.07567 0.00000 0.00000 -0.00069 -0.00069 3.07498 D31 -1.17091 0.00000 0.00000 -0.00064 -0.00064 -1.17155 D32 0.95239 0.00001 0.00000 -0.00040 -0.00040 0.95199 D33 1.04507 0.00001 0.00000 -0.00068 -0.00068 1.04439 D34 3.08168 0.00001 0.00000 -0.00063 -0.00063 3.08105 D35 -1.07821 0.00002 0.00000 -0.00039 -0.00039 -1.07860 D36 -1.03791 0.00000 0.00000 -0.00071 -0.00071 -1.03861 D37 0.99870 0.00000 0.00000 -0.00066 -0.00066 0.99804 D38 3.12200 0.00001 0.00000 -0.00041 -0.00041 3.12158 D39 1.56117 0.00001 0.00000 0.00046 0.00046 1.56163 D40 -2.70188 0.00002 0.00000 0.00055 0.00055 -2.70133 D41 -2.12094 -0.00003 0.00000 0.00025 0.00025 -2.12069 D42 -0.00063 -0.00001 0.00000 0.00031 0.00031 -0.00032 D43 2.05530 -0.00001 0.00000 0.00027 0.00027 2.05557 D44 2.10652 -0.00002 0.00000 0.00020 0.00020 2.10672 D45 -2.05635 0.00000 0.00000 0.00026 0.00026 -2.05610 D46 -0.00042 -0.00001 0.00000 0.00022 0.00022 -0.00021 D47 -2.09155 0.00001 0.00000 -0.00001 -0.00001 -2.09156 D48 -0.00117 0.00000 0.00000 -0.00005 -0.00005 -0.00122 D49 0.01563 -0.00001 0.00000 -0.00078 -0.00078 0.01484 D50 0.55847 0.00002 0.00000 0.00051 0.00051 0.55898 D51 -1.56233 0.00000 0.00000 0.00038 0.00038 -1.56195 D52 2.70042 0.00002 0.00000 0.00055 0.00055 2.70097 D53 -2.07607 0.00000 0.00000 -0.00038 -0.00038 -2.07644 D54 0.00187 0.00001 0.00000 -0.00031 -0.00031 0.00156 D55 2.09237 -0.00001 0.00000 -0.00041 -0.00041 2.09196 D56 -0.01372 0.00000 0.00000 -0.00067 -0.00067 -0.01439 D57 -0.53806 0.00000 0.00000 0.00055 0.00055 -0.53751 D58 -2.60106 0.00000 0.00000 0.00048 0.00048 -2.60058 D59 1.56984 -0.00001 0.00000 0.00033 0.00033 1.57017 D60 -0.00091 0.00001 0.00000 0.00068 0.00068 -0.00023 D61 2.10858 0.00001 0.00000 0.00078 0.00078 2.10936 D62 -2.10598 0.00000 0.00000 0.00082 0.00082 -2.10516 D63 -2.11079 0.00001 0.00000 0.00101 0.00101 -2.10978 D64 -0.00130 0.00001 0.00000 0.00112 0.00112 -0.00019 D65 2.06732 0.00000 0.00000 0.00116 0.00116 2.06847 D66 2.10374 0.00001 0.00000 0.00091 0.00091 2.10465 D67 -2.06995 0.00001 0.00000 0.00101 0.00101 -2.06894 D68 -0.00133 0.00000 0.00000 0.00105 0.00105 -0.00028 D69 0.53677 -0.00001 0.00000 0.00046 0.00046 0.53723 D70 -1.57090 -0.00001 0.00000 0.00042 0.00042 -1.57047 D71 2.59996 -0.00001 0.00000 0.00039 0.00039 2.60035 D72 -2.09105 0.00000 0.00000 -0.00010 -0.00010 -2.09115 D73 0.00239 0.00000 0.00000 -0.00014 -0.00014 0.00225 D74 2.09455 0.00000 0.00000 -0.00010 -0.00010 2.09445 D75 2.09073 -0.00001 0.00000 0.00027 0.00027 2.09100 D76 -0.00268 -0.00001 0.00000 0.00029 0.00029 -0.00239 D77 -2.09486 -0.00001 0.00000 0.00025 0.00025 -2.09461 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001657 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-8.377171D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5106 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3381 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,12) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,16) 1.5559 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5106 -DE/DX = 0.0 ! ! R7 R(3,9) 1.5489 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0933 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5557 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0857 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0987 -DE/DX = 0.0 ! ! R12 R(7,9) 1.5502 -DE/DX = 0.0 ! ! R13 R(7,21) 1.4226 -DE/DX = 0.0 ! ! R14 R(8,17) 2.4569 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0986 -DE/DX = 0.0 ! ! R16 R(9,22) 1.4225 -DE/DX = 0.0 ! ! R17 R(10,14) 2.4577 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0966 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0932 -DE/DX = 0.0 ! ! R20 R(13,16) 1.5554 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0966 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0932 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0997 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4129 -DE/DX = 0.0 ! ! R25 R(19,22) 1.4128 -DE/DX = 0.0 ! ! R26 R(19,23) 1.1013 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4245 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5352 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0381 -DE/DX = 0.0 ! ! A4 A(1,2,12) 112.6063 -DE/DX = 0.0 ! ! A5 A(1,2,16) 108.556 -DE/DX = 0.0 ! ! A6 A(12,2,16) 111.077 -DE/DX = 0.0 ! ! A7 A(4,3,9) 108.3351 -DE/DX = 0.0 ! ! A8 A(4,3,11) 112.6022 -DE/DX = 0.0 ! ! A9 A(4,3,13) 108.5443 -DE/DX = 0.0 ! ! A10 A(9,3,11) 109.7582 -DE/DX = 0.0 ! ! A11 A(9,3,13) 106.2975 -DE/DX = 0.0 ! ! A12 A(11,3,13) 111.0699 -DE/DX = 0.0 ! ! A13 A(1,4,3) 114.4242 -DE/DX = 0.0 ! ! A14 A(1,4,6) 124.0277 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.546 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.6531 -DE/DX = 0.0 ! ! A17 A(8,7,21) 108.6844 -DE/DX = 0.0 ! ! A18 A(9,7,21) 105.3216 -DE/DX = 0.0 ! ! A19 A(7,8,17) 90.4722 -DE/DX = 0.0 ! ! A20 A(3,9,7) 109.5556 -DE/DX = 0.0 ! ! A21 A(3,9,10) 109.5074 -DE/DX = 0.0 ! ! A22 A(3,9,22) 112.0681 -DE/DX = 0.0 ! ! A23 A(7,9,10) 111.6511 -DE/DX = 0.0 ! ! A24 A(7,9,22) 105.334 -DE/DX = 0.0 ! ! A25 A(10,9,22) 108.6888 -DE/DX = 0.0 ! ! A26 A(9,10,14) 90.491 -DE/DX = 0.0 ! ! A27 A(3,13,14) 109.5585 -DE/DX = 0.0 ! ! A28 A(3,13,15) 109.232 -DE/DX = 0.0 ! ! A29 A(3,13,16) 109.3664 -DE/DX = 0.0 ! ! A30 A(14,13,15) 106.8185 -DE/DX = 0.0 ! ! A31 A(14,13,16) 110.8259 -DE/DX = 0.0 ! ! A32 A(15,13,16) 110.9934 -DE/DX = 0.0 ! ! A33 A(10,14,13) 90.8916 -DE/DX = 0.0 ! ! A34 A(2,16,13) 109.3707 -DE/DX = 0.0 ! ! A35 A(2,16,17) 109.5466 -DE/DX = 0.0 ! ! A36 A(2,16,18) 109.2449 -DE/DX = 0.0 ! ! A37 A(13,16,17) 110.809 -DE/DX = 0.0 ! ! A38 A(13,16,18) 111.0022 -DE/DX = 0.0 ! ! A39 A(17,16,18) 106.8213 -DE/DX = 0.0 ! ! A40 A(8,17,16) 90.9478 -DE/DX = 0.0 ! ! A41 A(20,19,21) 109.5536 -DE/DX = 0.0 ! ! A42 A(20,19,22) 109.5558 -DE/DX = 0.0 ! ! A43 A(20,19,23) 109.5564 -DE/DX = 0.0 ! ! A44 A(21,19,22) 109.13 -DE/DX = 0.0 ! ! A45 A(21,19,23) 109.516 -DE/DX = 0.0 ! ! A46 A(22,19,23) 109.5149 -DE/DX = 0.0 ! ! A47 A(7,21,19) 110.1083 -DE/DX = 0.0 ! ! A48 A(9,22,19) 110.1059 -DE/DX = 0.0 ! ! D1 D(4,1,2,12) -179.0386 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 57.5471 -DE/DX = 0.0 ! ! D3 D(5,1,2,12) 0.4459 -DE/DX = 0.0 ! ! D4 D(5,1,2,16) -122.9684 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.017 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 179.4743 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.4867 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.0045 -DE/DX = 0.0 ! ! D9 D(1,2,16,13) -54.4913 -DE/DX = 0.0 ! ! D10 D(1,2,16,17) -176.1208 -DE/DX = 0.0 ! ! D11 D(1,2,16,18) 67.1863 -DE/DX = 0.0 ! ! D12 D(12,2,16,13) -178.8189 -DE/DX = 0.0 ! ! D13 D(12,2,16,17) 59.5517 -DE/DX = 0.0 ! ! D14 D(12,2,16,18) -57.1412 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 57.475 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) -122.0302 -DE/DX = 0.0 ! ! D17 D(11,3,4,1) 179.0573 -DE/DX = 0.0 ! ! D18 D(11,3,4,6) -0.448 -DE/DX = 0.0 ! ! D19 D(13,3,4,1) -57.5487 -DE/DX = 0.0 ! ! D20 D(13,3,4,6) 122.9461 -DE/DX = 0.0 ! ! D21 D(4,3,9,7) -54.5276 -DE/DX = 0.0 ! ! D22 D(4,3,9,10) -177.2944 -DE/DX = 0.0 ! ! D23 D(4,3,9,22) 62.0126 -DE/DX = 0.0 ! ! D24 D(11,3,9,7) -177.8432 -DE/DX = 0.0 ! ! D25 D(11,3,9,10) 59.3899 -DE/DX = 0.0 ! ! D26 D(11,3,9,22) -61.3031 -DE/DX = 0.0 ! ! D27 D(13,3,9,7) 61.9576 -DE/DX = 0.0 ! ! D28 D(13,3,9,10) -60.8093 -DE/DX = 0.0 ! ! D29 D(13,3,9,22) 178.4978 -DE/DX = 0.0 ! ! D30 D(4,3,13,14) 176.2229 -DE/DX = 0.0 ! ! D31 D(4,3,13,15) -67.0882 -DE/DX = 0.0 ! ! D32 D(4,3,13,16) 54.5678 -DE/DX = 0.0 ! ! D33 D(9,3,13,14) 59.8782 -DE/DX = 0.0 ! ! D34 D(9,3,13,15) 176.5671 -DE/DX = 0.0 ! ! D35 D(9,3,13,16) -61.7769 -DE/DX = 0.0 ! ! D36 D(11,3,13,14) -59.4677 -DE/DX = 0.0 ! ! D37 D(11,3,13,15) 57.2213 -DE/DX = 0.0 ! ! D38 D(11,3,13,16) 178.8773 -DE/DX = 0.0 ! ! D39 D(9,7,8,17) 89.4485 -DE/DX = 0.0 ! ! D40 D(21,7,8,17) -154.8063 -DE/DX = 0.0 ! ! D41 D(8,7,9,3) -121.521 -DE/DX = 0.0 ! ! D42 D(8,7,9,10) -0.036 -DE/DX = 0.0 ! ! D43 D(8,7,9,22) 117.7601 -DE/DX = 0.0 ! ! D44 D(21,7,9,3) 120.6946 -DE/DX = 0.0 ! ! D45 D(21,7,9,10) -117.8204 -DE/DX = 0.0 ! ! D46 D(21,7,9,22) -0.0243 -DE/DX = 0.0 ! ! D47 D(8,7,21,19) -119.8371 -DE/DX = 0.0 ! ! D48 D(9,7,21,19) -0.0671 -DE/DX = 0.0 ! ! D49 D(7,8,17,16) 0.8954 -DE/DX = 0.0 ! ! D50 D(3,9,10,14) 31.9977 -DE/DX = 0.0 ! ! D51 D(7,9,10,14) -89.5152 -DE/DX = 0.0 ! ! D52 D(22,9,10,14) 154.7228 -DE/DX = 0.0 ! ! D53 D(3,9,22,19) -118.9498 -DE/DX = 0.0 ! ! D54 D(7,9,22,19) 0.1073 -DE/DX = 0.0 ! ! D55 D(10,9,22,19) 119.8841 -DE/DX = 0.0 ! ! D56 D(9,10,14,13) -0.7858 -DE/DX = 0.0 ! ! D57 D(3,13,14,10) -30.8287 -DE/DX = 0.0 ! ! D58 D(15,13,14,10) -149.03 -DE/DX = 0.0 ! ! D59 D(16,13,14,10) 89.9451 -DE/DX = 0.0 ! ! D60 D(3,13,16,2) -0.052 -DE/DX = 0.0 ! ! D61 D(3,13,16,17) 120.8128 -DE/DX = 0.0 ! ! D62 D(3,13,16,18) -120.664 -DE/DX = 0.0 ! ! D63 D(14,13,16,2) -120.9395 -DE/DX = 0.0 ! ! D64 D(14,13,16,17) -0.0748 -DE/DX = 0.0 ! ! D65 D(14,13,16,18) 118.4484 -DE/DX = 0.0 ! ! D66 D(15,13,16,2) 120.5356 -DE/DX = 0.0 ! ! D67 D(15,13,16,17) -118.5996 -DE/DX = 0.0 ! ! D68 D(15,13,16,18) -0.0765 -DE/DX = 0.0 ! ! D69 D(2,16,17,8) 30.7549 -DE/DX = 0.0 ! ! D70 D(13,16,17,8) -90.0057 -DE/DX = 0.0 ! ! D71 D(18,16,17,8) 148.9668 -DE/DX = 0.0 ! ! D72 D(20,19,21,7) -119.8084 -DE/DX = 0.0 ! ! D73 D(22,19,21,7) 0.1367 -DE/DX = 0.0 ! ! D74 D(23,19,21,7) 120.0091 -DE/DX = 0.0 ! ! D75 D(20,19,22,9) 119.7903 -DE/DX = 0.0 ! ! D76 D(21,19,22,9) -0.1535 -DE/DX = 0.0 ! ! D77 D(23,19,22,9) -120.0265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071036 -0.666434 1.515262 2 6 0 1.098365 -1.278827 0.134644 3 6 0 1.148364 1.307878 0.158797 4 6 0 1.096683 0.671325 1.527754 5 1 0 1.025361 -1.281736 2.408568 6 1 0 1.074368 1.270975 2.432518 7 6 0 -0.108457 -0.729288 -0.665756 8 1 0 -0.080639 -1.126067 -1.689883 9 6 0 -0.078234 0.820550 -0.651765 10 1 0 -0.033970 1.234284 -1.668494 11 1 0 1.151709 2.400277 0.203211 12 1 0 1.059507 -2.371174 0.158578 13 6 0 2.404771 0.774641 -0.587678 14 1 0 2.422301 1.174285 -1.608732 15 1 0 3.304268 1.143915 -0.087974 16 6 0 2.374374 -0.780370 -0.602927 17 1 0 2.375335 -1.159975 -1.631759 18 1 0 3.259157 -1.194387 -0.112129 19 6 0 -2.065345 0.075693 0.295880 20 1 0 -2.244015 0.069642 1.380946 21 8 0 -1.351076 -1.086414 -0.072232 22 8 0 -1.306280 1.215356 -0.052056 23 1 0 -3.029272 0.099136 -0.236341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510588 0.000000 3 C 2.396641 2.587301 0.000000 4 C 1.338063 2.396633 1.510602 0.000000 5 H 1.085669 2.275097 3.432594 2.143680 0.000000 6 H 2.143577 3.432533 2.275224 1.085668 2.553293 7 C 2.480321 1.548888 2.531706 2.868025 3.322982 8 H 3.436651 2.177679 3.294261 3.869095 4.247913 9 C 2.868441 2.531839 1.548884 2.480525 3.873392 10 H 3.869118 3.293815 2.177687 3.436758 4.906626 11 H 3.336571 3.680129 1.093307 2.178697 4.293808 12 H 2.178729 1.093300 3.680125 3.336589 2.500099 13 C 2.877135 2.538735 1.555675 2.489342 3.887023 14 H 3.869561 3.287845 2.182870 3.442061 4.911434 15 H 3.291665 3.284090 2.176166 2.776211 4.160519 16 C 2.489657 1.555850 2.538524 2.877449 3.337709 17 H 3.442168 2.182879 3.286616 3.869255 4.261630 18 H 2.777590 2.176476 3.284841 3.293386 3.369182 19 C 3.445943 3.445254 3.444560 3.445390 3.982276 20 H 3.398442 3.813546 3.812495 3.397623 3.683891 21 O 2.926285 2.465680 3.468892 3.411910 3.440926 22 O 3.413100 3.469599 2.465420 2.926773 4.210307 23 H 4.524017 4.367355 4.366902 4.523597 5.034123 6 7 8 9 10 6 H 0.000000 7 C 3.872909 0.000000 8 H 4.906530 1.098655 0.000000 9 C 3.323277 1.550197 2.206131 0.000000 10 H 4.248300 2.206048 2.360909 1.098577 0.000000 11 H 2.500223 3.483863 4.187790 2.176989 2.503728 12 H 4.293748 2.177029 2.503404 3.483994 4.187268 13 C 3.337350 2.929883 3.317350 2.484256 2.706824 14 H 4.261217 3.304169 3.400428 2.700664 2.457730 15 H 3.367711 3.935660 4.379101 3.444379 3.694597 16 C 3.887409 2.484151 2.707041 2.929269 3.315779 17 H 4.911250 2.699607 2.456896 3.301949 3.396849 18 H 4.162516 3.444364 3.694349 3.935652 4.377831 19 C 3.981421 2.324252 3.053938 2.324103 3.054109 20 H 3.682481 3.063966 3.942068 3.063721 3.942052 21 O 4.208780 1.422643 2.057274 2.364847 3.109415 22 O 3.441465 2.364963 3.109170 1.422540 2.057183 23 H 5.033474 3.066242 3.508324 3.066209 3.508768 11 12 13 14 15 11 H 0.000000 12 H 4.772550 0.000000 13 C 2.199628 3.501826 0.000000 14 H 2.529940 4.189376 1.096619 0.000000 15 H 2.509332 4.177989 1.093235 1.758265 0.000000 16 C 3.501612 2.199868 1.555383 2.198777 2.198352 17 H 4.188051 2.530555 2.198570 2.334846 2.924739 18 H 4.178802 2.509296 2.198453 2.924168 2.338862 19 C 3.970102 3.971235 4.609895 4.997341 5.488276 20 H 4.283674 4.285443 5.097422 5.650922 5.839112 21 O 4.300793 2.741312 4.223221 4.659396 5.162058 22 O 2.740603 4.301687 3.775317 4.040698 4.611241 23 H 4.792604 4.793381 5.487127 5.723552 6.420849 16 17 18 19 20 16 C 0.000000 17 H 1.096630 0.000000 18 H 1.093221 1.758295 0.000000 19 C 4.609967 4.996229 5.489070 0.000000 20 H 5.097822 5.650375 5.840543 1.099694 0.000000 21 O 3.775484 4.040257 4.611670 1.412862 2.060468 22 O 4.222984 4.657462 5.162720 1.412824 2.060462 23 H 5.487012 5.722091 6.421290 1.101346 1.798086 21 22 23 21 O 0.000000 22 O 2.302295 0.000000 23 H 2.061262 2.061216 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665034 -0.669818 1.477907 2 6 0 0.746832 -1.293779 0.104641 3 6 0 0.746259 1.293522 0.105833 4 6 0 0.664527 0.668245 1.478519 5 1 0 0.603606 -1.277949 2.375170 6 1 0 0.602702 1.275344 2.376451 7 6 0 -0.445012 -0.775037 -0.737656 8 1 0 -0.377901 -1.180262 -1.756641 9 6 0 -0.445075 0.775160 -0.737414 10 1 0 -0.377360 1.180647 -1.756171 11 1 0 0.727200 2.386128 0.139986 12 1 0 0.728287 -2.386421 0.137707 13 6 0 2.035183 0.778328 -0.596574 14 1 0 2.076587 1.169168 -1.620343 15 1 0 2.911520 1.169518 -0.072964 16 6 0 2.035211 -0.777054 -0.598029 17 1 0 2.075298 -1.165677 -1.622706 18 1 0 2.912197 -1.169342 -0.076360 19 6 0 -2.445837 0.000065 0.155689 20 1 0 -2.657831 0.000147 1.234756 21 8 0 -1.698288 -1.151088 -0.179269 22 8 0 -1.698453 1.151207 -0.179514 23 1 0 -3.393115 -0.000045 -0.406119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0585440 1.1515722 1.0442323 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14886 -19.14884 -10.27411 -10.23877 -10.23858 Alpha occ. eigenvalues -- -10.19154 -10.19150 -10.18815 -10.18797 -10.18001 Alpha occ. eigenvalues -- -10.17916 -1.07958 -0.99072 -0.86313 -0.75163 Alpha occ. eigenvalues -- -0.75050 -0.74201 -0.63863 -0.61514 -0.59602 Alpha occ. eigenvalues -- -0.59075 -0.52764 -0.49694 -0.49138 -0.48245 Alpha occ. eigenvalues -- -0.45932 -0.44289 -0.43617 -0.40824 -0.39730 Alpha occ. eigenvalues -- -0.38883 -0.37979 -0.37842 -0.34874 -0.33874 Alpha occ. eigenvalues -- -0.32910 -0.30804 -0.30212 -0.25796 -0.25115 Alpha occ. eigenvalues -- -0.23688 Alpha virt. eigenvalues -- 0.01982 0.07713 0.09900 0.11887 0.12430 Alpha virt. eigenvalues -- 0.13269 0.14421 0.14679 0.16244 0.16495 Alpha virt. eigenvalues -- 0.16516 0.17994 0.18721 0.19634 0.20815 Alpha virt. eigenvalues -- 0.21638 0.21962 0.22944 0.23096 0.24113 Alpha virt. eigenvalues -- 0.25599 0.28804 0.31653 0.34596 0.40805 Alpha virt. eigenvalues -- 0.41880 0.47341 0.49686 0.52372 0.52756 Alpha virt. eigenvalues -- 0.54224 0.55655 0.56525 0.58396 0.59351 Alpha virt. eigenvalues -- 0.60350 0.61113 0.63822 0.63827 0.64870 Alpha virt. eigenvalues -- 0.67960 0.68331 0.69717 0.72237 0.74359 Alpha virt. eigenvalues -- 0.77825 0.79035 0.80543 0.81361 0.82190 Alpha virt. eigenvalues -- 0.83137 0.83211 0.83613 0.84594 0.85316 Alpha virt. eigenvalues -- 0.86843 0.88021 0.88287 0.89553 0.90881 Alpha virt. eigenvalues -- 0.91853 0.93292 0.94033 0.95608 1.01059 Alpha virt. eigenvalues -- 1.03182 1.07556 1.09162 1.12463 1.16162 Alpha virt. eigenvalues -- 1.18625 1.20140 1.23583 1.25701 1.29973 Alpha virt. eigenvalues -- 1.35521 1.38233 1.45372 1.45696 1.46094 Alpha virt. eigenvalues -- 1.51584 1.53970 1.59792 1.60151 1.62407 Alpha virt. eigenvalues -- 1.63369 1.65319 1.68341 1.70123 1.71335 Alpha virt. eigenvalues -- 1.75093 1.76996 1.78371 1.78748 1.85287 Alpha virt. eigenvalues -- 1.86848 1.89337 1.89998 1.90346 1.92489 Alpha virt. eigenvalues -- 1.93597 1.95234 1.96036 1.96858 1.97311 Alpha virt. eigenvalues -- 1.99437 2.02007 2.03600 2.04783 2.05365 Alpha virt. eigenvalues -- 2.10883 2.11063 2.11493 2.16806 2.17368 Alpha virt. eigenvalues -- 2.21932 2.22818 2.24653 2.27752 2.29420 Alpha virt. eigenvalues -- 2.31524 2.33819 2.34986 2.35993 2.37934 Alpha virt. eigenvalues -- 2.40042 2.41407 2.44437 2.45083 2.47554 Alpha virt. eigenvalues -- 2.49289 2.50144 2.52269 2.54805 2.57011 Alpha virt. eigenvalues -- 2.57046 2.59050 2.60646 2.63914 2.64127 Alpha virt. eigenvalues -- 2.64694 2.68677 2.72511 2.72720 2.74804 Alpha virt. eigenvalues -- 2.75632 2.76614 2.78448 2.79437 2.79958 Alpha virt. eigenvalues -- 2.82262 2.82616 2.88594 2.92066 2.93689 Alpha virt. eigenvalues -- 2.94410 2.98379 3.02178 3.02959 3.10392 Alpha virt. eigenvalues -- 3.24391 3.24814 3.25703 3.28335 3.32519 Alpha virt. eigenvalues -- 3.35433 3.41108 3.41993 3.43027 3.43681 Alpha virt. eigenvalues -- 3.45494 3.54950 3.68583 4.09362 4.27525 Alpha virt. eigenvalues -- 4.31174 4.41803 4.44958 4.51043 4.62465 Alpha virt. eigenvalues -- 4.70765 4.78776 4.84776 5.18161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.886941 0.358197 -0.049518 0.662215 0.378483 -0.045476 2 C 0.358197 5.042238 0.008029 -0.049503 -0.041285 0.005288 3 C -0.049518 0.008029 5.042362 0.358196 0.005289 -0.041277 4 C 0.662215 -0.049503 0.358196 4.887070 -0.045471 0.378494 5 H 0.378483 -0.041285 0.005289 -0.045471 0.626323 -0.007311 6 H -0.045476 0.005288 -0.041277 0.378494 -0.007311 0.626311 7 C -0.031640 0.348151 -0.044400 -0.028132 0.001923 0.000156 8 H 0.006240 -0.064554 0.002526 0.000984 -0.000186 0.000020 9 C -0.028140 -0.044426 0.348112 -0.031616 0.000156 0.001924 10 H 0.000984 0.002521 -0.064565 0.006235 0.000020 -0.000186 11 H 0.006394 0.000126 0.379744 -0.036370 -0.000142 -0.006212 12 H -0.036365 0.379742 0.000125 0.006394 -0.006213 -0.000142 13 C -0.028752 -0.046548 0.332179 -0.030835 -0.000052 0.002784 14 H 0.001064 0.000921 -0.035542 0.005070 0.000019 -0.000182 15 H 0.002122 0.001551 -0.025586 -0.004818 -0.000010 0.000549 16 C -0.030811 0.332227 -0.046545 -0.028779 0.002787 -0.000051 17 H 0.005067 -0.035575 0.000903 0.001064 -0.000182 0.000019 18 H -0.004811 -0.025556 0.001566 0.002115 0.000545 -0.000010 19 C 0.003207 0.001930 0.001923 0.003213 0.000011 0.000011 20 H 0.000626 0.001070 0.001072 0.000630 0.000098 0.000099 21 O 0.005833 -0.052384 0.000287 -0.001005 0.000153 -0.000024 22 O -0.001004 0.000304 -0.052417 0.005833 -0.000024 0.000153 23 H 0.000222 -0.000476 -0.000476 0.000222 -0.000002 -0.000002 7 8 9 10 11 12 1 C -0.031640 0.006240 -0.028140 0.000984 0.006394 -0.036365 2 C 0.348151 -0.064554 -0.044426 0.002521 0.000126 0.379742 3 C -0.044400 0.002526 0.348112 -0.064565 0.379744 0.000125 4 C -0.028132 0.000984 -0.031616 0.006235 -0.036370 0.006394 5 H 0.001923 -0.000186 0.000156 0.000020 -0.000142 -0.006213 6 H 0.000156 0.000020 0.001924 -0.000186 -0.006212 -0.000142 7 C 4.840816 0.373008 0.329863 -0.039358 0.005585 -0.036501 8 H 0.373008 0.671299 -0.039364 -0.005748 -0.000214 -0.004586 9 C 0.329863 -0.039364 4.840736 0.373025 -0.036512 0.005584 10 H -0.039358 -0.005748 0.373025 0.671270 -0.004580 -0.000215 11 H 0.005585 -0.000214 -0.036512 -0.004580 0.639911 0.000000 12 H -0.036501 -0.004586 0.005584 -0.000215 0.000000 0.639895 13 C -0.016363 0.000739 -0.035991 -0.000546 -0.035872 0.005400 14 H 0.001471 -0.000399 -0.006067 0.006637 -0.002174 -0.000169 15 H 0.000287 0.000019 0.003842 -0.000224 -0.003033 -0.000139 16 C -0.035990 -0.000566 -0.016369 0.000737 0.005406 -0.035860 17 H -0.006072 0.006650 0.001478 -0.000401 -0.000169 -0.002160 18 H 0.003837 -0.000224 0.000287 0.000019 -0.000139 -0.003037 19 C -0.056413 0.005634 -0.056406 0.005638 -0.000363 -0.000363 20 H 0.004367 -0.000524 0.004357 -0.000525 0.000052 0.000052 21 O 0.231626 -0.041510 -0.032367 0.001923 -0.000076 0.000037 22 O -0.032376 0.001919 0.231693 -0.041510 0.000038 -0.000076 23 H 0.000118 0.000987 0.000126 0.000985 -0.000008 -0.000008 13 14 15 16 17 18 1 C -0.028752 0.001064 0.002122 -0.030811 0.005067 -0.004811 2 C -0.046548 0.000921 0.001551 0.332227 -0.035575 -0.025556 3 C 0.332179 -0.035542 -0.025586 -0.046545 0.000903 0.001566 4 C -0.030835 0.005070 -0.004818 -0.028779 0.001064 0.002115 5 H -0.000052 0.000019 -0.000010 0.002787 -0.000182 0.000545 6 H 0.002784 -0.000182 0.000549 -0.000051 0.000019 -0.000010 7 C -0.016363 0.001471 0.000287 -0.035990 -0.006072 0.003837 8 H 0.000739 -0.000399 0.000019 -0.000566 0.006650 -0.000224 9 C -0.035991 -0.006067 0.003842 -0.016369 0.001478 0.000287 10 H -0.000546 0.006637 -0.000224 0.000737 -0.000401 0.000019 11 H -0.035872 -0.002174 -0.003033 0.005406 -0.000169 -0.000139 12 H 0.005400 -0.000169 -0.000139 -0.035860 -0.002160 -0.003037 13 C 4.998183 0.368704 0.376635 0.353960 -0.032444 -0.030735 14 H 0.368704 0.642964 -0.037657 -0.032438 -0.010283 0.004497 15 H 0.376635 -0.037657 0.619908 -0.030745 0.004505 -0.011449 16 C 0.353960 -0.032438 -0.030745 4.998175 0.368694 0.376647 17 H -0.032444 -0.010283 0.004505 0.368694 0.642998 -0.037653 18 H -0.030735 0.004497 -0.011449 0.376647 -0.037653 0.619856 19 C -0.000019 -0.000009 0.000002 -0.000019 -0.000009 0.000002 20 H -0.000030 -0.000001 0.000000 -0.000030 -0.000001 0.000000 21 O 0.000247 0.000001 0.000002 0.002817 0.000073 -0.000066 22 O 0.002821 0.000073 -0.000066 0.000246 0.000001 0.000002 23 H 0.000017 0.000000 0.000000 0.000017 0.000000 0.000000 19 20 21 22 23 1 C 0.003207 0.000626 0.005833 -0.001004 0.000222 2 C 0.001930 0.001070 -0.052384 0.000304 -0.000476 3 C 0.001923 0.001072 0.000287 -0.052417 -0.000476 4 C 0.003213 0.000630 -0.001005 0.005833 0.000222 5 H 0.000011 0.000098 0.000153 -0.000024 -0.000002 6 H 0.000011 0.000099 -0.000024 0.000153 -0.000002 7 C -0.056413 0.004367 0.231626 -0.032376 0.000118 8 H 0.005634 -0.000524 -0.041510 0.001919 0.000987 9 C -0.056406 0.004357 -0.032367 0.231693 0.000126 10 H 0.005638 -0.000525 0.001923 -0.041510 0.000985 11 H -0.000363 0.000052 -0.000076 0.000038 -0.000008 12 H -0.000363 0.000052 0.000037 -0.000076 -0.000008 13 C -0.000019 -0.000030 0.000247 0.002821 0.000017 14 H -0.000009 -0.000001 0.000001 0.000073 0.000000 15 H 0.000002 0.000000 0.000002 -0.000066 0.000000 16 C -0.000019 -0.000030 0.002817 0.000246 0.000017 17 H -0.000009 -0.000001 0.000073 0.000001 0.000000 18 H 0.000002 0.000000 -0.000066 0.000002 0.000000 19 C 4.501333 0.371280 0.264709 0.264694 0.372116 20 H 0.371280 0.686193 -0.042421 -0.042418 -0.076858 21 O 0.264709 -0.042421 8.275378 -0.044485 -0.040881 22 O 0.264694 -0.042418 -0.044485 8.275296 -0.040887 23 H 0.372116 -0.076858 -0.040881 -0.040887 0.697463 Mulliken charges: 1 1 C -0.061077 2 C -0.121986 3 C -0.121987 4 C -0.061207 5 H 0.085070 6 H 0.085066 7 C 0.186037 8 H 0.087855 9 C 0.186076 10 H 0.087865 11 H 0.088606 12 H 0.088603 13 C -0.183481 14 H 0.093499 15 H 0.104307 16 C -0.183509 17 H 0.093498 18 H 0.104309 19 C 0.317899 20 H 0.092911 21 O -0.527868 22 O -0.527809 23 H 0.087324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023993 2 C -0.033383 3 C -0.033381 4 C 0.023859 7 C 0.273892 9 C 0.273940 13 C 0.014325 16 C 0.014299 19 C 0.498135 21 O -0.527868 22 O -0.527809 Electronic spatial extent (au): = 1353.6499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4064 Y= 0.0000 Z= -0.2990 Tot= 1.4378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0084 YY= -66.8677 ZZ= -62.2639 XY= -0.0010 XZ= -1.0302 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2951 YY= -2.1544 ZZ= 2.4494 XY= -0.0010 XZ= -1.0302 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.9107 YYY= -0.0054 ZZZ= -0.0315 XYY= 6.9013 XXY= -0.0022 XXZ= 1.5583 XZZ= -5.8563 YZZ= 0.0027 YYZ= 1.5847 XYZ= -0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -916.5130 YYYY= -446.8673 ZZZZ= -345.6225 XXXY= -0.0103 XXXZ= -3.5586 YYYX= -0.0094 YYYZ= -0.0101 ZZZX= 1.0879 ZZZY= -0.0033 XXYY= -253.5174 XXZZ= -223.4622 YYZZ= -128.5335 XXYZ= 0.0020 YYXZ= 1.3682 ZZXY= 0.0037 N-N= 6.739818928191D+02 E-N=-2.513278146341D+03 KE= 4.960448098046D+02 1\1\GINC-CX1-102-17-2\FTS\RB3LYP\6-31G(d,p)\C9H12O2\SCAN-USER-1\06-Nov -2017\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connecti vity integral=grid=ultrafine\\Title Card Required\\0,1\C,1.0710356217, -0.6664344128,1.5152618528\C,1.0983645649,-1.2788266782,0.134644428\C, 1.1483641397,1.3078782141,0.1587965171\C,1.0966830561,0.6713247534,1.5 277544928\H,1.0253609358,-1.2817360456,2.4085677482\H,1.0743675865,1.2 709746014,2.4325175203\C,-0.1084572481,-0.729288384,-0.6657562839\H,-0 .080639198,-1.1260669405,-1.6898828034\C,-0.0782340017,0.8205504493,-0 .6517652543\H,-0.0339704026,1.2342842002,-1.6684940732\H,1.1517085928, 2.4002771606,0.2032107421\H,1.0595069646,-2.3711737416,0.1585775931\C, 2.4047709001,0.7746412054,-0.5876782436\H,2.4223006727,1.1742850418,-1 .6087323351\H,3.3042677436,1.1439151596,-0.0879736403\C,2.3743740767,- 0.7803700246,-0.6029265026\H,2.3753349269,-1.1599753731,-1.6317586053\ H,3.2591567177,-1.1943873476,-0.112128813\C,-2.0653445969,0.0756931308 ,0.2958801799\H,-2.2440152083,0.0696418525,1.3809455458\O,-1.351076167 5,-1.0864141133,-0.0722316993\O,-1.3062796603,1.215356351,-0.052055754 3\H,-3.029271586,0.0991360912,-0.2363408118\\Version=ES64L-G09RevD.01\ State=1-A\HF=-500.6018239\RMSD=3.107e-09\RMSF=2.733e-05\Dipole=0.54933 ,-0.0095228,-0.1346912\Quadrupole=-0.265086,-1.6011495,1.8662355,-0.02 06226,-0.701803,-0.0167945\PG=C01 [X(C9H12O2)]\\@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 4 hours 49 minutes 38.4 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Mon Nov 6 19:18:01 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0710356217,-0.6664344128,1.5152618528 C,0,1.0983645649,-1.2788266782,0.134644428 C,0,1.1483641397,1.3078782141,0.1587965171 C,0,1.0966830561,0.6713247534,1.5277544928 H,0,1.0253609358,-1.2817360456,2.4085677482 H,0,1.0743675865,1.2709746014,2.4325175203 C,0,-0.1084572481,-0.729288384,-0.6657562839 H,0,-0.080639198,-1.1260669405,-1.6898828034 C,0,-0.0782340017,0.8205504493,-0.6517652543 H,0,-0.0339704026,1.2342842002,-1.6684940732 H,0,1.1517085928,2.4002771606,0.2032107421 H,0,1.0595069646,-2.3711737416,0.1585775931 C,0,2.4047709001,0.7746412054,-0.5876782436 H,0,2.4223006727,1.1742850418,-1.6087323351 H,0,3.3042677436,1.1439151596,-0.0879736403 C,0,2.3743740767,-0.7803700246,-0.6029265026 H,0,2.3753349269,-1.1599753731,-1.6317586053 H,0,3.2591567177,-1.1943873476,-0.112128813 C,0,-2.0653445969,0.0756931308,0.2958801799 H,0,-2.2440152083,0.0696418525,1.3809455458 O,0,-1.3510761675,-1.0864141133,-0.0722316993 O,0,-1.3062796603,1.215356351,-0.0520557543 H,0,-3.029271586,0.0991360912,-0.2363408118 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5106 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3381 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0857 calculate D2E/DX2 analytically ! ! R4 R(2,12) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.5559 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5106 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.5489 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.5557 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0857 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.5502 calculate D2E/DX2 analytically ! ! R13 R(7,21) 1.4226 calculate D2E/DX2 analytically ! ! R14 R(8,17) 2.4569 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0986 calculate D2E/DX2 analytically ! ! R16 R(9,22) 1.4225 calculate D2E/DX2 analytically ! ! R17 R(10,14) 2.4577 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0966 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0932 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.5554 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0966 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0932 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.0997 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4129 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.4128 calculate D2E/DX2 analytically ! ! R26 R(19,23) 1.1013 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4245 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5352 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0381 calculate D2E/DX2 analytically ! ! A4 A(1,2,12) 112.6063 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 108.556 calculate D2E/DX2 analytically ! ! A6 A(12,2,16) 111.077 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 108.3351 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 112.6022 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 108.5443 calculate D2E/DX2 analytically ! ! A10 A(9,3,11) 109.7582 calculate D2E/DX2 analytically ! ! A11 A(9,3,13) 106.2975 calculate D2E/DX2 analytically ! ! A12 A(11,3,13) 111.0699 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 114.4242 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 124.0277 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.546 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.6531 calculate D2E/DX2 analytically ! ! A17 A(8,7,21) 108.6844 calculate D2E/DX2 analytically ! ! A18 A(9,7,21) 105.3216 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 90.4722 calculate D2E/DX2 analytically ! ! A20 A(3,9,7) 109.5556 calculate D2E/DX2 analytically ! ! A21 A(3,9,10) 109.5074 calculate D2E/DX2 analytically ! ! A22 A(3,9,22) 112.0681 calculate D2E/DX2 analytically ! ! A23 A(7,9,10) 111.6511 calculate D2E/DX2 analytically ! ! A24 A(7,9,22) 105.334 calculate D2E/DX2 analytically ! ! A25 A(10,9,22) 108.6888 calculate D2E/DX2 analytically ! ! A26 A(9,10,14) 90.491 calculate D2E/DX2 analytically ! ! A27 A(3,13,14) 109.5585 calculate D2E/DX2 analytically ! ! A28 A(3,13,15) 109.232 calculate D2E/DX2 analytically ! ! A29 A(3,13,16) 109.3664 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 106.8185 calculate D2E/DX2 analytically ! ! A31 A(14,13,16) 110.8259 calculate D2E/DX2 analytically ! ! A32 A(15,13,16) 110.9934 calculate D2E/DX2 analytically ! ! A33 A(10,14,13) 90.8916 calculate D2E/DX2 analytically ! ! A34 A(2,16,13) 109.3707 calculate D2E/DX2 analytically ! ! A35 A(2,16,17) 109.5466 calculate D2E/DX2 analytically ! ! A36 A(2,16,18) 109.2449 calculate D2E/DX2 analytically ! ! A37 A(13,16,17) 110.809 calculate D2E/DX2 analytically ! ! A38 A(13,16,18) 111.0022 calculate D2E/DX2 analytically ! ! A39 A(17,16,18) 106.8213 calculate D2E/DX2 analytically ! ! A40 A(8,17,16) 90.9478 calculate D2E/DX2 analytically ! ! A41 A(20,19,21) 109.5536 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 109.5558 calculate D2E/DX2 analytically ! ! A43 A(20,19,23) 109.5564 calculate D2E/DX2 analytically ! ! A44 A(21,19,22) 109.13 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 109.516 calculate D2E/DX2 analytically ! ! A46 A(22,19,23) 109.5149 calculate D2E/DX2 analytically ! ! A47 A(7,21,19) 110.1083 calculate D2E/DX2 analytically ! ! A48 A(9,22,19) 110.1059 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,12) -179.0386 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 57.5471 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,12) 0.4459 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,16) -122.9684 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.017 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 179.4743 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -179.4867 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.0045 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,13) -54.4913 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,17) -176.1208 calculate D2E/DX2 analytically ! ! D11 D(1,2,16,18) 67.1863 calculate D2E/DX2 analytically ! ! D12 D(12,2,16,13) -178.8189 calculate D2E/DX2 analytically ! ! D13 D(12,2,16,17) 59.5517 calculate D2E/DX2 analytically ! ! D14 D(12,2,16,18) -57.1412 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 57.475 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) -122.0302 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,1) 179.0573 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,6) -0.448 calculate D2E/DX2 analytically ! ! D19 D(13,3,4,1) -57.5487 calculate D2E/DX2 analytically ! ! D20 D(13,3,4,6) 122.9461 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,7) -54.5276 calculate D2E/DX2 analytically ! ! D22 D(4,3,9,10) -177.2944 calculate D2E/DX2 analytically ! ! D23 D(4,3,9,22) 62.0126 calculate D2E/DX2 analytically ! ! D24 D(11,3,9,7) -177.8432 calculate D2E/DX2 analytically ! ! D25 D(11,3,9,10) 59.3899 calculate D2E/DX2 analytically ! ! D26 D(11,3,9,22) -61.3031 calculate D2E/DX2 analytically ! ! D27 D(13,3,9,7) 61.9576 calculate D2E/DX2 analytically ! ! D28 D(13,3,9,10) -60.8093 calculate D2E/DX2 analytically ! ! D29 D(13,3,9,22) 178.4978 calculate D2E/DX2 analytically ! ! D30 D(4,3,13,14) 176.2229 calculate D2E/DX2 analytically ! ! D31 D(4,3,13,15) -67.0882 calculate D2E/DX2 analytically ! ! D32 D(4,3,13,16) 54.5678 calculate D2E/DX2 analytically ! ! D33 D(9,3,13,14) 59.8782 calculate D2E/DX2 analytically ! ! D34 D(9,3,13,15) 176.5671 calculate D2E/DX2 analytically ! ! D35 D(9,3,13,16) -61.7769 calculate D2E/DX2 analytically ! ! D36 D(11,3,13,14) -59.4677 calculate D2E/DX2 analytically ! ! D37 D(11,3,13,15) 57.2213 calculate D2E/DX2 analytically ! ! D38 D(11,3,13,16) 178.8773 calculate D2E/DX2 analytically ! ! D39 D(9,7,8,17) 89.4485 calculate D2E/DX2 analytically ! ! D40 D(21,7,8,17) -154.8063 calculate D2E/DX2 analytically ! ! D41 D(8,7,9,3) -121.521 calculate D2E/DX2 analytically ! ! D42 D(8,7,9,10) -0.036 calculate D2E/DX2 analytically ! ! D43 D(8,7,9,22) 117.7601 calculate D2E/DX2 analytically ! ! D44 D(21,7,9,3) 120.6946 calculate D2E/DX2 analytically ! ! D45 D(21,7,9,10) -117.8204 calculate D2E/DX2 analytically ! ! D46 D(21,7,9,22) -0.0243 calculate D2E/DX2 analytically ! ! D47 D(8,7,21,19) -119.8371 calculate D2E/DX2 analytically ! ! D48 D(9,7,21,19) -0.0671 calculate D2E/DX2 analytically ! ! D49 D(7,8,17,16) 0.8954 calculate D2E/DX2 analytically ! ! D50 D(3,9,10,14) 31.9977 calculate D2E/DX2 analytically ! ! D51 D(7,9,10,14) -89.5152 calculate D2E/DX2 analytically ! ! D52 D(22,9,10,14) 154.7228 calculate D2E/DX2 analytically ! ! D53 D(3,9,22,19) -118.9498 calculate D2E/DX2 analytically ! ! D54 D(7,9,22,19) 0.1073 calculate D2E/DX2 analytically ! ! D55 D(10,9,22,19) 119.8841 calculate D2E/DX2 analytically ! ! D56 D(9,10,14,13) -0.7858 calculate D2E/DX2 analytically ! ! D57 D(3,13,14,10) -30.8287 calculate D2E/DX2 analytically ! ! D58 D(15,13,14,10) -149.03 calculate D2E/DX2 analytically ! ! D59 D(16,13,14,10) 89.9451 calculate D2E/DX2 analytically ! ! D60 D(3,13,16,2) -0.052 calculate D2E/DX2 analytically ! ! D61 D(3,13,16,17) 120.8128 calculate D2E/DX2 analytically ! ! D62 D(3,13,16,18) -120.664 calculate D2E/DX2 analytically ! ! D63 D(14,13,16,2) -120.9395 calculate D2E/DX2 analytically ! ! D64 D(14,13,16,17) -0.0748 calculate D2E/DX2 analytically ! ! D65 D(14,13,16,18) 118.4484 calculate D2E/DX2 analytically ! ! D66 D(15,13,16,2) 120.5356 calculate D2E/DX2 analytically ! ! D67 D(15,13,16,17) -118.5996 calculate D2E/DX2 analytically ! ! D68 D(15,13,16,18) -0.0765 calculate D2E/DX2 analytically ! ! D69 D(2,16,17,8) 30.7549 calculate D2E/DX2 analytically ! ! D70 D(13,16,17,8) -90.0057 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,8) 148.9668 calculate D2E/DX2 analytically ! ! D72 D(20,19,21,7) -119.8084 calculate D2E/DX2 analytically ! ! D73 D(22,19,21,7) 0.1367 calculate D2E/DX2 analytically ! ! D74 D(23,19,21,7) 120.0091 calculate D2E/DX2 analytically ! ! D75 D(20,19,22,9) 119.7903 calculate D2E/DX2 analytically ! ! D76 D(21,19,22,9) -0.1535 calculate D2E/DX2 analytically ! ! D77 D(23,19,22,9) -120.0265 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071036 -0.666434 1.515262 2 6 0 1.098365 -1.278827 0.134644 3 6 0 1.148364 1.307878 0.158797 4 6 0 1.096683 0.671325 1.527754 5 1 0 1.025361 -1.281736 2.408568 6 1 0 1.074368 1.270975 2.432518 7 6 0 -0.108457 -0.729288 -0.665756 8 1 0 -0.080639 -1.126067 -1.689883 9 6 0 -0.078234 0.820550 -0.651765 10 1 0 -0.033970 1.234284 -1.668494 11 1 0 1.151709 2.400277 0.203211 12 1 0 1.059507 -2.371174 0.158578 13 6 0 2.404771 0.774641 -0.587678 14 1 0 2.422301 1.174285 -1.608732 15 1 0 3.304268 1.143915 -0.087974 16 6 0 2.374374 -0.780370 -0.602927 17 1 0 2.375335 -1.159975 -1.631759 18 1 0 3.259157 -1.194387 -0.112129 19 6 0 -2.065345 0.075693 0.295880 20 1 0 -2.244015 0.069642 1.380946 21 8 0 -1.351076 -1.086414 -0.072232 22 8 0 -1.306280 1.215356 -0.052056 23 1 0 -3.029272 0.099136 -0.236341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510588 0.000000 3 C 2.396641 2.587301 0.000000 4 C 1.338063 2.396633 1.510602 0.000000 5 H 1.085669 2.275097 3.432594 2.143680 0.000000 6 H 2.143577 3.432533 2.275224 1.085668 2.553293 7 C 2.480321 1.548888 2.531706 2.868025 3.322982 8 H 3.436651 2.177679 3.294261 3.869095 4.247913 9 C 2.868441 2.531839 1.548884 2.480525 3.873392 10 H 3.869118 3.293815 2.177687 3.436758 4.906626 11 H 3.336571 3.680129 1.093307 2.178697 4.293808 12 H 2.178729 1.093300 3.680125 3.336589 2.500099 13 C 2.877135 2.538735 1.555675 2.489342 3.887023 14 H 3.869561 3.287845 2.182870 3.442061 4.911434 15 H 3.291665 3.284090 2.176166 2.776211 4.160519 16 C 2.489657 1.555850 2.538524 2.877449 3.337709 17 H 3.442168 2.182879 3.286616 3.869255 4.261630 18 H 2.777590 2.176476 3.284841 3.293386 3.369182 19 C 3.445943 3.445254 3.444560 3.445390 3.982276 20 H 3.398442 3.813546 3.812495 3.397623 3.683891 21 O 2.926285 2.465680 3.468892 3.411910 3.440926 22 O 3.413100 3.469599 2.465420 2.926773 4.210307 23 H 4.524017 4.367355 4.366902 4.523597 5.034123 6 7 8 9 10 6 H 0.000000 7 C 3.872909 0.000000 8 H 4.906530 1.098655 0.000000 9 C 3.323277 1.550197 2.206131 0.000000 10 H 4.248300 2.206048 2.360909 1.098577 0.000000 11 H 2.500223 3.483863 4.187790 2.176989 2.503728 12 H 4.293748 2.177029 2.503404 3.483994 4.187268 13 C 3.337350 2.929883 3.317350 2.484256 2.706824 14 H 4.261217 3.304169 3.400428 2.700664 2.457730 15 H 3.367711 3.935660 4.379101 3.444379 3.694597 16 C 3.887409 2.484151 2.707041 2.929269 3.315779 17 H 4.911250 2.699607 2.456896 3.301949 3.396849 18 H 4.162516 3.444364 3.694349 3.935652 4.377831 19 C 3.981421 2.324252 3.053938 2.324103 3.054109 20 H 3.682481 3.063966 3.942068 3.063721 3.942052 21 O 4.208780 1.422643 2.057274 2.364847 3.109415 22 O 3.441465 2.364963 3.109170 1.422540 2.057183 23 H 5.033474 3.066242 3.508324 3.066209 3.508768 11 12 13 14 15 11 H 0.000000 12 H 4.772550 0.000000 13 C 2.199628 3.501826 0.000000 14 H 2.529940 4.189376 1.096619 0.000000 15 H 2.509332 4.177989 1.093235 1.758265 0.000000 16 C 3.501612 2.199868 1.555383 2.198777 2.198352 17 H 4.188051 2.530555 2.198570 2.334846 2.924739 18 H 4.178802 2.509296 2.198453 2.924168 2.338862 19 C 3.970102 3.971235 4.609895 4.997341 5.488276 20 H 4.283674 4.285443 5.097422 5.650922 5.839112 21 O 4.300793 2.741312 4.223221 4.659396 5.162058 22 O 2.740603 4.301687 3.775317 4.040698 4.611241 23 H 4.792604 4.793381 5.487127 5.723552 6.420849 16 17 18 19 20 16 C 0.000000 17 H 1.096630 0.000000 18 H 1.093221 1.758295 0.000000 19 C 4.609967 4.996229 5.489070 0.000000 20 H 5.097822 5.650375 5.840543 1.099694 0.000000 21 O 3.775484 4.040257 4.611670 1.412862 2.060468 22 O 4.222984 4.657462 5.162720 1.412824 2.060462 23 H 5.487012 5.722091 6.421290 1.101346 1.798086 21 22 23 21 O 0.000000 22 O 2.302295 0.000000 23 H 2.061262 2.061216 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665034 -0.669818 1.477907 2 6 0 0.746832 -1.293779 0.104641 3 6 0 0.746259 1.293522 0.105833 4 6 0 0.664527 0.668245 1.478519 5 1 0 0.603606 -1.277949 2.375170 6 1 0 0.602702 1.275344 2.376451 7 6 0 -0.445012 -0.775037 -0.737656 8 1 0 -0.377901 -1.180262 -1.756641 9 6 0 -0.445075 0.775160 -0.737414 10 1 0 -0.377360 1.180647 -1.756171 11 1 0 0.727200 2.386128 0.139986 12 1 0 0.728287 -2.386421 0.137707 13 6 0 2.035183 0.778328 -0.596574 14 1 0 2.076587 1.169168 -1.620343 15 1 0 2.911520 1.169518 -0.072964 16 6 0 2.035211 -0.777054 -0.598029 17 1 0 2.075298 -1.165677 -1.622706 18 1 0 2.912197 -1.169342 -0.076360 19 6 0 -2.445837 0.000065 0.155689 20 1 0 -2.657831 0.000147 1.234756 21 8 0 -1.698288 -1.151088 -0.179269 22 8 0 -1.698453 1.151207 -0.179514 23 1 0 -3.393115 -0.000045 -0.406119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0585440 1.1515722 1.0442323 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9818928191 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.20D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.601823857 A.U. after 1 cycles NFock= 1 Conv=0.94D-09 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.53D+01 4.05D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.59D+01 9.99D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.46D-01 6.64D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.91D-04 2.49D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.81D-07 1.26D-04. 51 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.28D-10 2.85D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 5.00D-13 1.09D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 4.85D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 89.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14886 -19.14884 -10.27411 -10.23877 -10.23858 Alpha occ. eigenvalues -- -10.19154 -10.19150 -10.18815 -10.18797 -10.18001 Alpha occ. eigenvalues -- -10.17916 -1.07958 -0.99072 -0.86313 -0.75163 Alpha occ. eigenvalues -- -0.75050 -0.74201 -0.63863 -0.61514 -0.59602 Alpha occ. eigenvalues -- -0.59075 -0.52764 -0.49694 -0.49138 -0.48245 Alpha occ. eigenvalues -- -0.45932 -0.44289 -0.43617 -0.40824 -0.39730 Alpha occ. eigenvalues -- -0.38883 -0.37979 -0.37842 -0.34874 -0.33874 Alpha occ. eigenvalues -- -0.32910 -0.30804 -0.30212 -0.25796 -0.25115 Alpha occ. eigenvalues -- -0.23688 Alpha virt. eigenvalues -- 0.01982 0.07713 0.09900 0.11887 0.12430 Alpha virt. eigenvalues -- 0.13269 0.14421 0.14679 0.16244 0.16495 Alpha virt. eigenvalues -- 0.16516 0.17994 0.18721 0.19634 0.20815 Alpha virt. eigenvalues -- 0.21638 0.21962 0.22944 0.23096 0.24113 Alpha virt. eigenvalues -- 0.25599 0.28804 0.31653 0.34596 0.40805 Alpha virt. eigenvalues -- 0.41880 0.47341 0.49686 0.52372 0.52756 Alpha virt. eigenvalues -- 0.54224 0.55655 0.56525 0.58396 0.59351 Alpha virt. eigenvalues -- 0.60350 0.61113 0.63822 0.63827 0.64870 Alpha virt. eigenvalues -- 0.67960 0.68331 0.69717 0.72237 0.74359 Alpha virt. eigenvalues -- 0.77825 0.79035 0.80543 0.81361 0.82190 Alpha virt. eigenvalues -- 0.83137 0.83211 0.83613 0.84594 0.85316 Alpha virt. eigenvalues -- 0.86843 0.88021 0.88287 0.89553 0.90881 Alpha virt. eigenvalues -- 0.91853 0.93292 0.94033 0.95608 1.01059 Alpha virt. eigenvalues -- 1.03182 1.07556 1.09162 1.12463 1.16162 Alpha virt. eigenvalues -- 1.18625 1.20140 1.23583 1.25701 1.29973 Alpha virt. eigenvalues -- 1.35521 1.38233 1.45372 1.45696 1.46094 Alpha virt. eigenvalues -- 1.51584 1.53970 1.59792 1.60151 1.62407 Alpha virt. eigenvalues -- 1.63369 1.65319 1.68341 1.70123 1.71335 Alpha virt. eigenvalues -- 1.75093 1.76996 1.78371 1.78748 1.85287 Alpha virt. eigenvalues -- 1.86848 1.89337 1.89998 1.90346 1.92489 Alpha virt. eigenvalues -- 1.93597 1.95234 1.96036 1.96858 1.97311 Alpha virt. eigenvalues -- 1.99437 2.02007 2.03600 2.04783 2.05365 Alpha virt. eigenvalues -- 2.10883 2.11063 2.11493 2.16806 2.17368 Alpha virt. eigenvalues -- 2.21932 2.22818 2.24653 2.27752 2.29420 Alpha virt. eigenvalues -- 2.31524 2.33819 2.34986 2.35993 2.37934 Alpha virt. eigenvalues -- 2.40042 2.41407 2.44437 2.45083 2.47554 Alpha virt. eigenvalues -- 2.49289 2.50144 2.52269 2.54805 2.57011 Alpha virt. eigenvalues -- 2.57046 2.59050 2.60646 2.63914 2.64127 Alpha virt. eigenvalues -- 2.64694 2.68677 2.72511 2.72720 2.74804 Alpha virt. eigenvalues -- 2.75632 2.76614 2.78448 2.79437 2.79958 Alpha virt. eigenvalues -- 2.82262 2.82616 2.88594 2.92066 2.93689 Alpha virt. eigenvalues -- 2.94410 2.98379 3.02178 3.02959 3.10392 Alpha virt. eigenvalues -- 3.24391 3.24814 3.25703 3.28335 3.32519 Alpha virt. eigenvalues -- 3.35433 3.41108 3.41993 3.43027 3.43681 Alpha virt. eigenvalues -- 3.45494 3.54950 3.68583 4.09362 4.27525 Alpha virt. eigenvalues -- 4.31174 4.41803 4.44958 4.51043 4.62465 Alpha virt. eigenvalues -- 4.70765 4.78776 4.84776 5.18161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.886941 0.358197 -0.049518 0.662215 0.378483 -0.045476 2 C 0.358197 5.042238 0.008029 -0.049503 -0.041285 0.005288 3 C -0.049518 0.008029 5.042361 0.358196 0.005289 -0.041277 4 C 0.662215 -0.049503 0.358196 4.887070 -0.045471 0.378494 5 H 0.378483 -0.041285 0.005289 -0.045471 0.626323 -0.007311 6 H -0.045476 0.005288 -0.041277 0.378494 -0.007311 0.626311 7 C -0.031640 0.348151 -0.044400 -0.028132 0.001923 0.000156 8 H 0.006240 -0.064554 0.002526 0.000984 -0.000186 0.000020 9 C -0.028140 -0.044426 0.348112 -0.031616 0.000156 0.001924 10 H 0.000984 0.002521 -0.064565 0.006235 0.000020 -0.000186 11 H 0.006394 0.000126 0.379744 -0.036370 -0.000142 -0.006212 12 H -0.036365 0.379742 0.000125 0.006394 -0.006213 -0.000142 13 C -0.028752 -0.046548 0.332179 -0.030835 -0.000052 0.002784 14 H 0.001064 0.000921 -0.035542 0.005070 0.000019 -0.000182 15 H 0.002122 0.001551 -0.025586 -0.004818 -0.000010 0.000549 16 C -0.030811 0.332227 -0.046545 -0.028779 0.002787 -0.000051 17 H 0.005067 -0.035575 0.000903 0.001064 -0.000182 0.000019 18 H -0.004811 -0.025556 0.001566 0.002115 0.000545 -0.000010 19 C 0.003207 0.001930 0.001923 0.003213 0.000011 0.000011 20 H 0.000626 0.001070 0.001072 0.000630 0.000098 0.000099 21 O 0.005833 -0.052384 0.000287 -0.001005 0.000153 -0.000024 22 O -0.001004 0.000304 -0.052417 0.005833 -0.000024 0.000153 23 H 0.000222 -0.000476 -0.000476 0.000222 -0.000002 -0.000002 7 8 9 10 11 12 1 C -0.031640 0.006240 -0.028140 0.000984 0.006394 -0.036365 2 C 0.348151 -0.064554 -0.044426 0.002521 0.000126 0.379742 3 C -0.044400 0.002526 0.348112 -0.064565 0.379744 0.000125 4 C -0.028132 0.000984 -0.031616 0.006235 -0.036370 0.006394 5 H 0.001923 -0.000186 0.000156 0.000020 -0.000142 -0.006213 6 H 0.000156 0.000020 0.001924 -0.000186 -0.006212 -0.000142 7 C 4.840816 0.373008 0.329863 -0.039358 0.005585 -0.036501 8 H 0.373008 0.671299 -0.039364 -0.005748 -0.000214 -0.004586 9 C 0.329863 -0.039364 4.840736 0.373025 -0.036512 0.005584 10 H -0.039358 -0.005748 0.373025 0.671270 -0.004580 -0.000215 11 H 0.005585 -0.000214 -0.036512 -0.004580 0.639912 0.000000 12 H -0.036501 -0.004586 0.005584 -0.000215 0.000000 0.639895 13 C -0.016363 0.000739 -0.035991 -0.000546 -0.035872 0.005400 14 H 0.001471 -0.000399 -0.006067 0.006637 -0.002174 -0.000169 15 H 0.000287 0.000019 0.003842 -0.000224 -0.003033 -0.000139 16 C -0.035990 -0.000566 -0.016369 0.000737 0.005406 -0.035860 17 H -0.006072 0.006650 0.001478 -0.000401 -0.000169 -0.002160 18 H 0.003837 -0.000224 0.000287 0.000019 -0.000139 -0.003037 19 C -0.056413 0.005634 -0.056406 0.005638 -0.000363 -0.000363 20 H 0.004367 -0.000524 0.004357 -0.000525 0.000052 0.000052 21 O 0.231626 -0.041510 -0.032367 0.001923 -0.000076 0.000037 22 O -0.032376 0.001919 0.231693 -0.041510 0.000038 -0.000076 23 H 0.000118 0.000987 0.000126 0.000985 -0.000008 -0.000008 13 14 15 16 17 18 1 C -0.028752 0.001064 0.002122 -0.030811 0.005067 -0.004811 2 C -0.046548 0.000921 0.001551 0.332227 -0.035575 -0.025556 3 C 0.332179 -0.035542 -0.025586 -0.046545 0.000903 0.001566 4 C -0.030835 0.005070 -0.004818 -0.028779 0.001064 0.002115 5 H -0.000052 0.000019 -0.000010 0.002787 -0.000182 0.000545 6 H 0.002784 -0.000182 0.000549 -0.000051 0.000019 -0.000010 7 C -0.016363 0.001471 0.000287 -0.035990 -0.006072 0.003837 8 H 0.000739 -0.000399 0.000019 -0.000566 0.006650 -0.000224 9 C -0.035991 -0.006067 0.003842 -0.016369 0.001478 0.000287 10 H -0.000546 0.006637 -0.000224 0.000737 -0.000401 0.000019 11 H -0.035872 -0.002174 -0.003033 0.005406 -0.000169 -0.000139 12 H 0.005400 -0.000169 -0.000139 -0.035860 -0.002160 -0.003037 13 C 4.998183 0.368704 0.376635 0.353960 -0.032444 -0.030735 14 H 0.368704 0.642964 -0.037657 -0.032438 -0.010283 0.004497 15 H 0.376635 -0.037657 0.619908 -0.030745 0.004505 -0.011449 16 C 0.353960 -0.032438 -0.030745 4.998175 0.368694 0.376647 17 H -0.032444 -0.010283 0.004505 0.368694 0.642998 -0.037653 18 H -0.030735 0.004497 -0.011449 0.376647 -0.037653 0.619856 19 C -0.000019 -0.000009 0.000002 -0.000019 -0.000009 0.000002 20 H -0.000030 -0.000001 0.000000 -0.000030 -0.000001 0.000000 21 O 0.000247 0.000001 0.000002 0.002817 0.000073 -0.000066 22 O 0.002821 0.000073 -0.000066 0.000246 0.000001 0.000002 23 H 0.000017 0.000000 0.000000 0.000017 0.000000 0.000000 19 20 21 22 23 1 C 0.003207 0.000626 0.005833 -0.001004 0.000222 2 C 0.001930 0.001070 -0.052384 0.000304 -0.000476 3 C 0.001923 0.001072 0.000287 -0.052417 -0.000476 4 C 0.003213 0.000630 -0.001005 0.005833 0.000222 5 H 0.000011 0.000098 0.000153 -0.000024 -0.000002 6 H 0.000011 0.000099 -0.000024 0.000153 -0.000002 7 C -0.056413 0.004367 0.231626 -0.032376 0.000118 8 H 0.005634 -0.000524 -0.041510 0.001919 0.000987 9 C -0.056406 0.004357 -0.032367 0.231693 0.000126 10 H 0.005638 -0.000525 0.001923 -0.041510 0.000985 11 H -0.000363 0.000052 -0.000076 0.000038 -0.000008 12 H -0.000363 0.000052 0.000037 -0.000076 -0.000008 13 C -0.000019 -0.000030 0.000247 0.002821 0.000017 14 H -0.000009 -0.000001 0.000001 0.000073 0.000000 15 H 0.000002 0.000000 0.000002 -0.000066 0.000000 16 C -0.000019 -0.000030 0.002817 0.000246 0.000017 17 H -0.000009 -0.000001 0.000073 0.000001 0.000000 18 H 0.000002 0.000000 -0.000066 0.000002 0.000000 19 C 4.501333 0.371280 0.264709 0.264694 0.372116 20 H 0.371280 0.686193 -0.042421 -0.042418 -0.076858 21 O 0.264709 -0.042421 8.275378 -0.044485 -0.040881 22 O 0.264694 -0.042418 -0.044485 8.275296 -0.040887 23 H 0.372116 -0.076858 -0.040881 -0.040887 0.697463 Mulliken charges: 1 1 C -0.061077 2 C -0.121986 3 C -0.121986 4 C -0.061207 5 H 0.085070 6 H 0.085065 7 C 0.186037 8 H 0.087855 9 C 0.186076 10 H 0.087865 11 H 0.088606 12 H 0.088603 13 C -0.183481 14 H 0.093499 15 H 0.104307 16 C -0.183509 17 H 0.093498 18 H 0.104309 19 C 0.317899 20 H 0.092911 21 O -0.527868 22 O -0.527809 23 H 0.087324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023993 2 C -0.033383 3 C -0.033381 4 C 0.023859 7 C 0.273892 9 C 0.273941 13 C 0.014325 16 C 0.014299 19 C 0.498135 21 O -0.527868 22 O -0.527809 APT charges: 1 1 C -0.033023 2 C 0.057229 3 C 0.057243 4 C -0.033125 5 H 0.011554 6 H 0.011568 7 C 0.440009 8 H -0.080766 9 C 0.439964 10 H -0.080689 11 H -0.040788 12 H -0.040780 13 C 0.087767 14 H -0.041673 15 H -0.038786 16 C 0.087773 17 H -0.041668 18 H -0.038770 19 C 0.885691 20 H -0.091399 21 O -0.701126 22 O -0.701079 23 H -0.115124 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021469 2 C 0.016449 3 C 0.016454 4 C -0.021557 7 C 0.359243 9 C 0.359275 13 C 0.007308 16 C 0.007334 19 C 0.679168 21 O -0.701126 22 O -0.701079 Electronic spatial extent (au): = 1353.6499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4064 Y= 0.0000 Z= -0.2990 Tot= 1.4378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0084 YY= -66.8677 ZZ= -62.2639 XY= -0.0010 XZ= -1.0302 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2951 YY= -2.1544 ZZ= 2.4494 XY= -0.0010 XZ= -1.0302 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.9107 YYY= -0.0054 ZZZ= -0.0315 XYY= 6.9013 XXY= -0.0022 XXZ= 1.5583 XZZ= -5.8563 YZZ= 0.0027 YYZ= 1.5847 XYZ= -0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -916.5130 YYYY= -446.8674 ZZZZ= -345.6225 XXXY= -0.0103 XXXZ= -3.5586 YYYX= -0.0094 YYYZ= -0.0101 ZZZX= 1.0879 ZZZY= -0.0033 XXYY= -253.5174 XXZZ= -223.4622 YYZZ= -128.5335 XXYZ= 0.0020 YYXZ= 1.3682 ZZXY= 0.0037 N-N= 6.739818928191D+02 E-N=-2.513278144684D+03 KE= 4.960448095743D+02 Exact polarizability: 93.264 -0.002 87.989 -3.983 0.002 86.101 Approx polarizability: 122.425 -0.011 143.638 -5.732 0.006 127.228 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 --- -143.3351 -12.1987 -6.9810 -0.0007 0.0003 0.0006 Low frequencies --- 6.5402 83.8013 214.9270 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.0471076 3.8676131 9.6705830 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 -- -143.3338 83.7966 214.9269 Red. masses -- 2.3724 5.0784 4.2940 Frc consts -- 0.0287 0.0210 0.1169 IR Inten -- 8.0741 0.1756 2.5955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.06 -0.12 -0.04 0.22 0.00 0.12 2 6 -0.01 0.00 0.01 0.06 -0.03 -0.07 0.00 0.00 0.11 3 6 -0.01 0.00 0.01 -0.06 -0.03 0.07 0.00 0.00 0.11 4 6 -0.03 0.00 0.01 -0.05 -0.12 0.04 0.22 0.00 0.12 5 1 -0.03 0.00 0.01 0.09 -0.17 -0.07 0.45 0.00 0.14 6 1 -0.03 0.00 0.01 -0.09 -0.17 0.07 0.45 0.00 0.14 7 6 0.01 0.00 -0.02 -0.03 -0.04 0.05 0.01 0.00 0.09 8 1 0.05 0.00 -0.02 -0.20 -0.11 0.06 0.14 0.02 0.09 9 6 0.01 0.00 -0.02 0.03 -0.04 -0.05 0.01 0.00 0.09 10 1 0.05 0.00 -0.02 0.20 -0.11 -0.06 0.14 -0.02 0.09 11 1 -0.01 0.00 0.01 -0.12 -0.04 0.13 0.00 0.00 0.12 12 1 -0.01 0.00 0.01 0.12 -0.04 -0.13 0.00 0.00 0.11 13 6 0.00 0.00 0.03 0.01 0.07 0.11 -0.08 0.00 -0.06 14 1 0.01 0.00 0.03 0.11 0.22 0.17 -0.23 0.00 -0.07 15 1 -0.01 0.00 0.04 -0.05 -0.01 0.26 -0.01 0.01 -0.19 16 6 0.00 0.00 0.03 -0.01 0.07 -0.11 -0.08 0.00 -0.05 17 1 0.02 0.00 0.03 -0.11 0.22 -0.17 -0.21 0.00 -0.06 18 1 -0.01 0.00 0.04 0.05 -0.01 -0.26 -0.01 0.00 -0.17 19 6 0.12 0.00 0.23 0.00 0.10 0.00 -0.08 0.00 -0.11 20 1 0.59 0.00 0.33 0.00 0.34 0.00 -0.05 0.00 -0.11 21 8 -0.04 0.00 -0.13 0.05 0.05 0.30 -0.10 0.00 -0.16 22 8 -0.04 0.00 -0.13 -0.05 0.05 -0.30 -0.10 0.00 -0.16 23 1 -0.12 0.00 0.64 0.00 -0.06 0.00 -0.10 0.00 -0.08 4 5 6 A A A Frequencies -- 219.0643 331.3106 347.6660 Red. masses -- 1.8618 4.3097 2.4976 Frc consts -- 0.0526 0.2787 0.1779 IR Inten -- 0.1537 0.0769 0.9246 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.02 -0.05 0.06 -0.03 0.12 0.00 -0.07 2 6 0.00 0.01 0.04 -0.06 0.05 -0.03 -0.03 0.00 -0.07 3 6 0.00 0.01 -0.04 0.06 0.05 0.03 -0.03 0.00 -0.07 4 6 -0.03 0.07 -0.02 0.05 0.06 0.03 0.12 0.00 -0.07 5 1 0.05 0.09 0.04 -0.10 0.04 -0.04 0.37 0.00 -0.05 6 1 -0.04 0.09 -0.04 0.10 0.04 0.04 0.37 0.00 -0.05 7 6 -0.01 -0.04 0.02 0.05 0.17 -0.05 -0.08 0.01 -0.04 8 1 0.04 -0.06 0.04 0.04 0.25 -0.09 -0.12 0.00 -0.04 9 6 0.01 -0.04 -0.02 -0.05 0.17 0.05 -0.08 -0.01 -0.04 10 1 -0.03 -0.07 -0.03 -0.04 0.25 0.09 -0.12 0.00 -0.04 11 1 -0.02 0.01 -0.08 0.28 0.06 0.02 -0.05 0.00 -0.08 12 1 0.02 0.01 0.09 -0.28 0.06 -0.02 -0.05 0.00 -0.08 13 6 0.08 0.00 0.13 0.05 -0.16 0.04 0.09 0.00 0.13 14 1 0.38 0.18 0.21 0.17 -0.11 0.06 0.35 0.00 0.14 15 1 -0.01 -0.19 0.42 0.04 -0.26 0.12 -0.04 0.00 0.35 16 6 -0.08 0.00 -0.13 -0.05 -0.16 -0.04 0.09 0.00 0.13 17 1 -0.38 0.18 -0.21 -0.17 -0.11 -0.06 0.35 0.00 0.14 18 1 0.01 -0.19 -0.42 -0.04 -0.26 -0.12 -0.04 0.00 0.35 19 6 0.00 -0.01 0.00 0.00 -0.16 0.00 -0.08 0.00 0.02 20 1 0.00 -0.04 0.00 0.00 -0.15 0.00 -0.06 0.00 0.02 21 8 -0.04 -0.03 -0.05 0.19 -0.02 0.07 -0.07 0.00 0.01 22 8 0.04 -0.03 0.05 -0.19 -0.02 -0.08 -0.07 0.00 0.01 23 1 0.00 0.03 0.00 0.00 -0.32 0.00 -0.08 0.00 0.03 7 8 9 A A A Frequencies -- 407.5435 478.9112 568.9493 Red. masses -- 4.3745 3.5578 4.1806 Frc consts -- 0.4281 0.4808 0.7973 IR Inten -- 0.1133 0.4379 0.7148 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.03 0.04 -0.03 0.00 0.00 0.13 0.17 -0.14 2 6 0.13 -0.04 0.05 0.15 0.02 0.00 -0.03 0.05 -0.16 3 6 -0.13 -0.05 -0.05 0.15 -0.02 0.00 0.03 0.05 0.16 4 6 -0.27 -0.03 -0.04 -0.03 0.00 0.00 -0.13 0.17 0.14 5 1 0.52 0.00 0.08 -0.49 0.00 -0.04 0.28 0.03 -0.23 6 1 -0.52 0.00 -0.08 -0.49 0.00 -0.04 -0.28 0.03 0.23 7 6 0.08 0.07 0.04 -0.03 0.00 0.11 -0.09 -0.04 -0.08 8 1 0.15 0.05 0.05 -0.04 0.04 0.09 -0.22 0.02 -0.11 9 6 -0.08 0.07 -0.04 -0.03 0.00 0.11 0.09 -0.04 0.08 10 1 -0.15 0.05 -0.05 -0.04 -0.04 0.09 0.22 0.02 0.11 11 1 0.00 -0.04 -0.03 0.22 -0.02 0.00 0.05 0.06 -0.06 12 1 0.00 -0.04 0.03 0.22 0.02 0.00 -0.05 0.06 0.06 13 6 -0.09 -0.12 0.01 0.18 -0.01 -0.08 -0.04 -0.08 0.05 14 1 -0.05 -0.12 0.02 0.14 0.02 -0.07 -0.30 -0.09 0.04 15 1 -0.14 -0.06 0.06 0.18 0.02 -0.09 0.10 -0.07 -0.19 16 6 0.09 -0.12 -0.01 0.18 0.01 -0.08 0.04 -0.08 -0.05 17 1 0.05 -0.12 -0.02 0.14 -0.02 -0.07 0.31 -0.09 -0.04 18 1 0.14 -0.06 -0.06 0.18 -0.02 -0.09 -0.10 -0.07 0.19 19 6 0.00 0.05 0.00 -0.15 0.00 0.02 0.00 0.01 0.00 20 1 0.00 -0.01 0.00 -0.12 0.00 0.03 0.00 0.05 0.00 21 8 0.05 0.09 -0.06 -0.14 0.00 -0.03 -0.09 -0.07 0.03 22 8 -0.05 0.09 0.06 -0.14 0.00 -0.03 0.09 -0.07 -0.03 23 1 0.00 0.01 0.00 -0.16 0.00 0.05 0.00 0.10 0.00 10 11 12 A A A Frequencies -- 641.3260 652.0526 735.5767 Red. masses -- 5.7153 4.1371 1.6907 Frc consts -- 1.3850 1.0364 0.5390 IR Inten -- 0.9407 0.0574 37.9156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.23 0.16 -0.10 0.07 -0.13 0.00 -0.02 2 6 -0.02 0.29 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 4 6 -0.03 -0.01 0.23 -0.16 -0.10 -0.06 -0.13 0.00 -0.02 5 1 0.23 -0.22 0.10 0.37 -0.09 0.09 0.66 0.02 0.05 6 1 0.23 0.22 0.10 -0.37 -0.09 -0.09 0.66 -0.02 0.05 7 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 0.02 -0.02 0.05 8 1 -0.07 -0.17 -0.10 -0.01 0.06 0.09 0.01 0.05 0.03 9 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 0.02 0.02 0.05 10 1 -0.07 0.17 -0.10 0.01 0.06 -0.09 0.01 -0.05 0.03 11 1 -0.06 -0.30 -0.03 0.14 0.07 0.16 0.01 0.03 0.02 12 1 -0.05 0.30 -0.03 -0.14 0.07 -0.16 0.01 -0.03 0.02 13 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 14 1 -0.05 0.03 -0.05 0.11 -0.02 -0.13 -0.02 -0.01 -0.04 15 1 0.09 0.10 -0.12 0.29 -0.01 -0.20 0.09 0.06 -0.10 16 6 0.12 0.04 -0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 17 1 -0.05 -0.03 -0.05 -0.11 -0.02 0.13 -0.02 0.01 -0.04 18 1 0.09 -0.10 -0.12 -0.29 -0.01 0.20 0.09 -0.06 -0.10 19 6 -0.01 0.00 0.02 0.00 -0.08 0.00 0.01 0.00 -0.01 20 1 -0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 21 8 0.01 0.02 0.02 -0.04 -0.07 0.03 -0.01 -0.04 0.00 22 8 0.01 -0.02 0.02 0.04 -0.07 -0.03 -0.01 0.04 0.00 23 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.01 13 14 15 A A A Frequencies -- 748.4788 785.8574 806.3584 Red. masses -- 9.1520 2.1653 5.2805 Frc consts -- 3.0208 0.7879 2.0229 IR Inten -- 1.2231 4.2924 5.9507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.02 0.00 0.00 -0.06 -0.05 0.05 2 6 -0.01 -0.05 0.02 -0.05 0.10 -0.05 0.07 0.07 0.02 3 6 -0.01 0.05 0.02 -0.05 -0.10 -0.05 -0.07 0.07 -0.02 4 6 -0.05 0.00 -0.04 -0.02 0.00 0.00 0.06 -0.05 -0.05 5 1 0.24 0.05 0.01 0.01 -0.07 -0.05 -0.21 -0.02 0.05 6 1 0.24 -0.05 0.01 0.01 0.07 -0.05 0.21 -0.02 -0.05 7 6 0.12 0.13 -0.01 0.03 0.09 0.14 -0.01 0.21 0.14 8 1 0.02 0.02 0.03 0.11 0.22 0.10 -0.03 0.18 0.17 9 6 0.12 -0.13 -0.01 0.03 -0.09 0.14 0.01 0.21 -0.14 10 1 0.02 -0.02 0.03 0.10 -0.22 0.10 0.03 0.19 -0.17 11 1 -0.11 0.04 -0.01 -0.10 -0.10 -0.11 0.22 0.08 0.11 12 1 -0.11 -0.04 -0.01 -0.10 0.10 -0.11 -0.22 0.08 -0.11 13 6 0.02 0.02 0.01 -0.03 -0.02 -0.07 -0.17 -0.06 0.06 14 1 -0.09 -0.05 -0.03 0.31 0.24 0.04 -0.07 0.00 0.09 15 1 0.07 0.08 -0.12 -0.18 -0.20 0.32 -0.27 0.02 0.16 16 6 0.02 -0.02 0.01 -0.03 0.02 -0.07 0.17 -0.06 -0.06 17 1 -0.09 0.05 -0.03 0.31 -0.24 0.04 0.06 0.00 -0.09 18 1 0.07 -0.08 -0.12 -0.18 0.20 0.32 0.27 0.02 -0.16 19 6 -0.23 0.00 0.10 0.03 0.00 -0.02 0.00 -0.02 0.00 20 1 -0.29 0.00 0.12 0.03 0.00 -0.02 0.00 0.22 0.00 21 8 0.03 0.47 -0.02 0.03 0.01 -0.02 -0.18 -0.15 0.05 22 8 0.03 -0.47 -0.02 0.03 -0.01 -0.02 0.18 -0.15 -0.05 23 1 -0.28 0.00 0.13 0.04 0.00 -0.02 0.00 0.16 0.00 16 17 18 A A A Frequencies -- 830.2499 856.1913 865.4752 Red. masses -- 2.1722 2.5795 2.1614 Frc consts -- 0.8822 1.1141 0.9539 IR Inten -- 0.3407 1.5900 9.6504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 -0.02 -0.03 -0.13 0.04 0.00 0.01 2 6 0.02 0.12 -0.02 0.06 0.14 -0.01 -0.11 -0.03 0.00 3 6 0.02 -0.12 -0.02 -0.06 0.14 0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 -0.10 0.02 -0.03 0.13 0.04 0.00 0.01 5 1 0.03 -0.03 -0.13 -0.09 -0.29 -0.32 -0.20 0.02 0.01 6 1 0.03 0.03 -0.12 0.10 -0.29 0.32 -0.20 -0.03 0.01 7 6 0.00 0.07 0.07 0.07 -0.04 0.13 -0.02 0.08 0.03 8 1 0.05 0.13 0.05 0.18 -0.23 0.21 0.02 0.16 0.00 9 6 0.00 -0.07 0.07 -0.07 -0.04 -0.13 -0.02 -0.08 0.03 10 1 0.05 -0.13 0.05 -0.18 -0.23 -0.21 0.02 -0.16 0.00 11 1 0.06 -0.12 -0.12 -0.09 0.14 -0.01 -0.46 0.03 0.00 12 1 0.06 0.12 -0.12 0.10 0.14 0.01 -0.46 -0.03 0.00 13 6 -0.02 -0.08 0.11 0.05 -0.04 -0.03 0.10 0.14 -0.01 14 1 -0.37 -0.35 -0.01 0.11 -0.14 -0.06 -0.07 -0.05 -0.09 15 1 0.04 0.25 -0.23 0.12 -0.13 -0.08 0.10 0.34 -0.16 16 6 -0.02 0.08 0.11 -0.05 -0.04 0.03 0.10 -0.14 -0.01 17 1 -0.37 0.35 -0.01 -0.10 -0.15 0.06 -0.07 0.05 -0.09 18 1 0.04 -0.25 -0.24 -0.12 -0.13 0.08 0.10 -0.34 -0.16 19 6 0.00 0.00 0.00 0.00 0.02 0.00 0.03 0.00 -0.01 20 1 0.01 0.00 0.00 0.00 0.04 0.00 0.04 0.00 -0.01 21 8 0.00 -0.02 -0.01 0.00 0.01 -0.03 0.02 -0.02 -0.01 22 8 0.00 0.02 -0.01 0.00 0.01 0.03 0.02 0.02 0.00 23 1 0.01 0.00 -0.01 0.00 -0.04 0.00 0.04 0.00 -0.02 19 20 21 A A A Frequencies -- 921.1761 957.8496 972.5327 Red. masses -- 2.2620 2.3726 1.3451 Frc consts -- 1.1309 1.2826 0.7496 IR Inten -- 5.3920 0.0774 0.3073 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 -0.04 0.15 -0.11 0.00 -0.03 2 6 -0.10 -0.05 -0.02 0.01 -0.11 -0.13 -0.02 -0.01 0.01 3 6 0.10 -0.05 0.02 0.01 0.11 -0.13 0.02 -0.01 -0.01 4 6 -0.01 0.02 0.00 -0.01 0.04 0.15 0.11 0.00 0.03 5 1 -0.10 0.07 0.03 -0.01 -0.04 0.16 0.68 -0.04 0.00 6 1 0.10 0.07 -0.03 -0.01 0.04 0.16 -0.68 -0.04 0.00 7 6 0.02 -0.01 0.13 -0.03 0.04 0.02 0.01 0.00 0.02 8 1 0.07 -0.18 0.20 -0.13 0.28 -0.08 0.02 -0.02 0.03 9 6 -0.02 -0.01 -0.13 -0.03 -0.04 0.02 -0.01 0.00 -0.02 10 1 -0.07 -0.18 -0.20 -0.13 -0.28 -0.08 -0.02 -0.02 -0.03 11 1 0.26 -0.05 0.02 0.10 0.12 -0.41 0.08 0.00 -0.04 12 1 -0.26 -0.05 -0.02 0.10 -0.12 -0.41 -0.08 0.00 0.04 13 6 -0.03 0.02 0.12 -0.01 -0.08 0.01 -0.02 0.01 0.00 14 1 -0.42 0.11 0.14 0.07 -0.31 -0.07 0.02 0.03 0.01 15 1 0.12 0.09 -0.18 0.00 0.01 -0.06 -0.06 0.02 0.04 16 6 0.03 0.02 -0.12 -0.01 0.08 0.01 0.02 0.01 0.00 17 1 0.42 0.11 -0.14 0.07 0.31 -0.07 -0.02 0.03 -0.01 18 1 -0.12 0.09 0.18 0.00 -0.01 -0.06 0.06 0.02 -0.04 19 6 0.00 -0.08 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 20 1 0.00 -0.08 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 21 8 0.02 0.05 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 22 8 -0.02 0.05 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 23 1 0.00 -0.17 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 995.9458 999.4334 1014.0599 Red. masses -- 5.0656 2.3843 3.0244 Frc consts -- 2.9604 1.4032 1.8324 IR Inten -- 3.3522 10.3643 43.2133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 -0.05 -0.02 0.14 0.04 0.00 -0.04 2 6 0.05 -0.01 -0.05 0.04 0.10 -0.08 -0.10 -0.03 0.03 3 6 0.05 0.01 -0.04 -0.05 0.10 0.08 0.10 -0.03 -0.03 4 6 -0.01 0.01 0.04 0.05 -0.02 -0.14 -0.04 0.00 0.04 5 1 0.05 -0.06 0.01 0.13 0.16 0.28 -0.07 -0.07 -0.10 6 1 0.05 0.07 0.01 -0.13 0.16 -0.28 0.07 -0.07 0.10 7 6 0.23 0.12 -0.11 0.05 -0.05 -0.02 0.12 -0.02 -0.03 8 1 0.28 0.15 -0.11 0.11 -0.03 -0.03 0.37 0.06 -0.05 9 6 0.23 -0.12 -0.11 -0.05 -0.05 0.02 -0.12 -0.02 0.03 10 1 0.28 -0.15 -0.11 -0.11 -0.03 0.03 -0.37 0.06 0.05 11 1 -0.19 0.01 -0.20 -0.16 0.09 0.30 0.37 -0.02 -0.10 12 1 -0.19 -0.01 -0.21 0.17 0.09 -0.29 -0.37 -0.02 0.10 13 6 -0.07 0.06 0.02 0.04 -0.04 0.08 -0.02 0.03 0.00 14 1 -0.05 0.09 0.03 -0.21 -0.10 0.05 -0.03 0.12 0.03 15 1 0.00 -0.07 0.00 0.24 -0.12 -0.21 -0.07 0.09 0.05 16 6 -0.07 -0.06 0.02 -0.04 -0.04 -0.08 0.02 0.03 0.00 17 1 -0.04 -0.09 0.03 0.21 -0.10 -0.05 0.03 0.12 -0.03 18 1 -0.01 0.07 0.01 -0.24 -0.12 0.21 0.07 0.09 -0.05 19 6 -0.31 0.00 0.14 0.00 0.11 0.00 0.00 0.27 0.00 20 1 -0.28 0.00 0.14 0.00 0.10 0.00 0.00 0.26 0.00 21 8 -0.02 -0.15 0.03 0.02 -0.03 -0.01 0.05 -0.12 0.00 22 8 -0.02 0.15 0.03 -0.02 -0.04 0.01 -0.05 -0.12 0.00 23 1 -0.31 0.00 0.14 0.00 0.10 0.00 0.00 0.27 0.00 25 26 27 A A A Frequencies -- 1030.6808 1049.9772 1056.6878 Red. masses -- 3.7499 2.7852 2.2158 Frc consts -- 2.3470 1.8091 1.4577 IR Inten -- 0.6325 4.5097 12.6314 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.07 -0.03 0.00 0.01 -0.01 -0.01 0.05 2 6 -0.10 0.21 0.06 0.16 0.01 -0.01 0.01 0.04 -0.11 3 6 0.10 0.21 -0.06 0.16 -0.01 -0.01 0.01 -0.04 -0.11 4 6 -0.03 -0.09 -0.07 -0.03 0.00 0.01 -0.01 0.01 0.05 5 1 -0.04 -0.19 0.00 0.14 -0.04 0.00 0.01 -0.24 -0.10 6 1 0.04 -0.19 0.00 0.14 0.04 0.00 0.01 0.24 -0.10 7 6 -0.09 -0.10 -0.09 -0.11 0.09 -0.01 0.07 -0.12 0.05 8 1 -0.07 -0.27 -0.02 -0.20 0.34 -0.12 0.02 -0.28 0.11 9 6 0.09 -0.10 0.08 -0.11 -0.09 -0.01 0.07 0.12 0.05 10 1 0.07 -0.27 0.02 -0.20 -0.34 -0.12 0.02 0.28 0.11 11 1 0.29 0.22 -0.17 0.17 -0.01 0.01 0.15 -0.03 -0.11 12 1 -0.29 0.22 0.17 0.16 0.01 0.01 0.15 0.03 -0.11 13 6 -0.14 -0.03 0.02 -0.07 0.16 0.04 -0.03 0.12 0.02 14 1 0.02 0.02 0.05 -0.19 0.38 0.12 -0.02 -0.01 -0.03 15 1 -0.23 0.01 0.14 0.02 0.01 0.02 -0.21 0.44 0.08 16 6 0.14 -0.03 -0.02 -0.07 -0.16 0.04 -0.03 -0.12 0.02 17 1 -0.02 0.02 -0.05 -0.19 -0.38 0.12 -0.02 0.01 -0.04 18 1 0.23 0.02 -0.14 0.02 -0.01 0.02 -0.21 -0.44 0.08 19 6 0.00 -0.02 0.00 0.04 0.00 -0.02 0.01 0.00 0.00 20 1 0.00 -0.18 0.00 0.07 0.00 -0.02 -0.03 0.00 -0.01 21 8 0.04 0.04 -0.01 0.02 0.01 -0.01 -0.03 0.03 0.00 22 8 -0.04 0.04 0.01 0.02 -0.01 -0.01 -0.03 -0.02 0.00 23 1 0.00 -0.08 0.00 0.04 0.00 -0.02 0.02 0.00 -0.01 28 29 30 A A A Frequencies -- 1107.2107 1114.4882 1147.5413 Red. masses -- 2.2839 3.6282 1.0566 Frc consts -- 1.6496 2.6552 0.8198 IR Inten -- 4.1906 24.9094 5.9702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.02 -0.02 -0.02 0.00 0.02 -0.01 2 6 0.02 0.01 0.11 0.05 0.00 0.08 0.01 0.02 0.00 3 6 -0.02 0.01 -0.11 -0.05 0.00 -0.08 0.01 -0.02 0.00 4 6 0.01 -0.03 0.01 0.02 -0.02 0.02 0.00 -0.02 -0.01 5 1 0.01 -0.20 -0.12 0.02 -0.09 -0.06 -0.01 0.46 0.29 6 1 -0.01 -0.20 0.12 -0.02 -0.09 0.06 -0.01 -0.46 0.29 7 6 0.08 0.03 -0.10 -0.22 0.03 0.08 0.00 0.01 0.00 8 1 0.07 0.10 -0.12 -0.15 0.28 -0.02 0.05 -0.19 0.08 9 6 -0.08 0.03 0.10 0.22 0.03 -0.08 0.00 -0.01 0.00 10 1 -0.07 0.10 0.12 0.15 0.28 0.02 0.05 0.19 0.08 11 1 -0.11 0.02 -0.42 -0.24 0.00 -0.35 0.00 -0.01 -0.33 12 1 0.11 0.02 0.42 0.24 0.00 0.35 0.00 0.01 -0.33 13 6 0.05 0.00 0.11 0.03 -0.01 0.08 0.00 0.01 0.00 14 1 -0.25 -0.09 0.06 -0.18 -0.10 0.03 -0.08 0.14 0.05 15 1 0.18 0.12 -0.19 0.08 0.13 -0.12 -0.02 0.05 0.02 16 6 -0.05 0.00 -0.11 -0.03 -0.01 -0.08 0.00 -0.01 0.00 17 1 0.25 -0.09 -0.06 0.18 -0.10 -0.03 -0.08 -0.14 0.05 18 1 -0.18 0.12 0.19 -0.08 0.13 0.12 -0.02 -0.05 0.02 19 6 0.00 -0.09 0.00 0.00 0.17 0.00 0.04 0.00 0.02 20 1 0.00 -0.01 0.00 0.00 -0.11 0.00 -0.11 0.00 -0.01 21 8 -0.06 0.02 0.05 0.12 -0.07 -0.06 -0.02 0.00 0.00 22 8 0.06 0.02 -0.05 -0.12 -0.07 0.05 -0.02 0.00 0.00 23 1 0.00 0.18 0.00 0.00 -0.08 0.00 0.10 0.00 -0.10 31 32 33 A A A Frequencies -- 1153.3797 1162.2196 1197.7210 Red. masses -- 1.4159 1.8232 2.1823 Frc consts -- 1.1097 1.4510 1.8445 IR Inten -- 26.3667 126.1853 185.5501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.02 0.00 2 6 0.02 -0.01 0.00 -0.04 0.00 0.01 -0.05 0.00 0.02 3 6 0.02 0.01 0.00 -0.04 0.00 0.01 -0.05 0.00 0.02 4 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 5 1 0.02 -0.20 -0.12 -0.03 0.14 0.08 -0.03 0.09 0.04 6 1 0.02 0.20 -0.12 -0.03 -0.14 0.08 -0.03 -0.09 0.04 7 6 0.01 0.02 -0.01 -0.05 -0.03 0.01 0.10 0.04 -0.06 8 1 -0.04 -0.08 0.04 0.00 0.22 -0.10 -0.04 0.40 -0.20 9 6 0.02 -0.02 -0.01 -0.05 0.03 0.01 0.10 -0.04 -0.06 10 1 -0.04 0.08 0.04 0.00 -0.22 -0.10 -0.04 -0.40 -0.20 11 1 -0.20 0.00 0.00 0.33 0.00 0.18 0.33 0.00 0.20 12 1 -0.20 0.00 0.00 0.33 0.00 0.18 0.33 0.00 0.20 13 6 -0.01 0.00 0.01 0.01 0.00 -0.02 0.01 -0.02 -0.02 14 1 0.00 -0.03 0.00 0.04 -0.02 -0.03 -0.02 0.04 0.00 15 1 0.10 -0.16 -0.05 -0.15 0.24 0.08 -0.16 0.22 0.08 16 6 -0.01 0.00 0.01 0.01 0.00 -0.02 0.01 0.02 -0.02 17 1 0.00 0.03 0.00 0.04 0.02 -0.03 -0.02 -0.04 0.00 18 1 0.10 0.17 -0.05 -0.15 -0.24 0.08 -0.16 -0.22 0.08 19 6 0.11 0.00 0.12 -0.09 0.00 0.15 0.14 0.00 -0.04 20 1 -0.55 0.00 0.00 -0.47 0.00 0.07 0.01 0.00 -0.05 21 8 -0.05 0.00 -0.03 0.08 -0.02 -0.06 -0.12 0.02 0.05 22 8 -0.05 0.00 -0.03 0.08 0.02 -0.06 -0.12 -0.02 0.05 23 1 0.44 0.00 -0.43 0.15 0.00 -0.23 0.14 0.00 -0.07 34 35 36 A A A Frequencies -- 1201.9142 1207.2558 1255.3378 Red. masses -- 1.0423 1.2666 1.2362 Frc consts -- 0.8872 1.0877 1.1478 IR Inten -- 0.0089 3.5093 0.0199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 -0.04 -0.01 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 -0.07 -0.02 0.02 -0.06 0.00 -0.01 3 6 0.00 0.00 0.00 -0.07 0.02 0.02 0.07 0.00 0.01 4 6 0.00 0.00 -0.01 0.02 0.04 -0.01 0.00 -0.01 -0.01 5 1 0.00 -0.02 0.00 -0.04 -0.23 -0.14 0.00 -0.03 -0.01 6 1 0.00 -0.02 0.00 -0.04 0.23 -0.14 0.00 -0.03 0.01 7 6 0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 0.00 0.02 8 1 -0.05 0.02 -0.03 0.02 0.03 -0.01 0.10 0.15 -0.03 9 6 -0.01 0.00 0.02 0.00 0.02 0.01 -0.01 0.00 -0.02 10 1 0.05 0.02 0.03 0.02 -0.03 -0.01 -0.10 0.15 0.03 11 1 0.00 0.00 -0.06 0.20 0.04 -0.29 -0.40 0.00 -0.15 12 1 0.00 0.00 0.06 0.20 -0.04 -0.29 0.40 0.00 0.15 13 6 0.00 0.00 0.00 0.05 -0.03 0.01 -0.06 -0.01 -0.04 14 1 -0.01 0.00 0.00 -0.29 0.40 0.16 -0.07 0.32 0.09 15 1 0.00 0.02 0.00 0.10 -0.06 -0.05 0.09 -0.38 -0.02 16 6 0.00 0.00 0.00 0.05 0.03 0.01 0.06 -0.01 0.04 17 1 0.01 0.00 0.00 -0.29 -0.40 0.16 0.07 0.32 -0.09 18 1 0.00 0.02 0.00 0.10 0.05 -0.05 -0.09 -0.38 0.02 19 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.71 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 21 8 -0.01 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 22 8 0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 -0.69 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1267.3912 1278.4971 1324.5279 Red. masses -- 1.7015 1.3639 1.3751 Frc consts -- 1.6103 1.3135 1.4214 IR Inten -- 1.4857 0.6663 0.3318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 -0.01 0.02 2 6 0.03 -0.05 0.10 0.10 0.01 -0.03 0.01 0.01 -0.05 3 6 0.03 0.05 0.10 -0.10 0.01 0.02 -0.01 0.01 0.05 4 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.02 5 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 0.02 0.04 6 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 0.02 -0.04 7 6 -0.05 0.10 -0.03 0.00 0.00 0.00 0.03 -0.08 0.06 8 1 0.21 -0.22 0.11 -0.13 -0.05 0.01 -0.01 0.52 -0.18 9 6 -0.05 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.06 10 1 0.22 0.22 0.11 0.13 -0.05 -0.01 0.01 0.52 0.18 11 1 0.12 0.06 -0.24 0.41 0.02 -0.25 0.21 0.02 -0.18 12 1 0.12 -0.06 -0.24 -0.41 0.02 0.26 -0.21 0.02 0.18 13 6 -0.01 -0.01 -0.04 0.05 0.00 -0.06 -0.03 0.04 0.01 14 1 0.15 -0.10 -0.07 -0.16 0.39 0.08 0.17 -0.22 -0.08 15 1 -0.26 0.31 0.15 0.11 -0.18 -0.03 0.05 -0.07 -0.03 16 6 -0.01 0.01 -0.04 -0.05 0.00 0.06 0.03 0.04 -0.01 17 1 0.15 0.10 -0.07 0.16 0.39 -0.08 -0.17 -0.22 0.08 18 1 -0.26 -0.31 0.15 -0.10 -0.18 0.03 -0.05 -0.07 0.03 19 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.13 0.00 21 8 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.02 0.02 0.01 22 8 0.00 0.01 0.01 0.00 0.00 0.01 0.02 0.02 -0.01 23 1 0.04 0.00 -0.03 0.00 0.03 0.00 0.00 -0.09 0.00 40 41 42 A A A Frequencies -- 1335.8742 1346.5400 1350.6970 Red. masses -- 1.3401 1.2238 1.4753 Frc consts -- 1.4090 1.3074 1.5858 IR Inten -- 0.3882 3.8306 0.3072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.03 0.02 2 6 0.00 -0.02 -0.01 -0.03 0.02 0.00 -0.04 0.02 -0.10 3 6 0.00 -0.02 0.01 -0.03 -0.02 0.00 0.04 0.02 0.10 4 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 -0.03 -0.02 5 1 -0.01 0.25 0.15 0.00 0.00 0.00 0.00 0.10 0.11 6 1 0.01 0.25 -0.15 0.00 0.00 0.00 0.00 0.10 -0.11 7 6 0.00 0.04 -0.02 -0.04 -0.03 -0.01 0.06 0.02 0.03 8 1 -0.13 -0.27 0.10 0.52 0.12 -0.04 -0.23 -0.08 0.06 9 6 0.00 0.04 0.02 -0.04 0.03 -0.01 -0.06 0.02 -0.03 10 1 0.12 -0.27 -0.10 0.52 -0.12 -0.04 0.22 -0.08 -0.05 11 1 0.05 -0.01 -0.22 0.22 -0.01 -0.11 -0.19 0.03 -0.42 12 1 -0.05 -0.01 0.22 0.22 0.01 -0.11 0.19 0.03 0.43 13 6 -0.06 0.07 0.03 -0.01 0.07 0.02 0.04 -0.04 -0.02 14 1 0.17 -0.24 -0.08 0.15 -0.15 -0.07 0.02 0.00 -0.01 15 1 0.19 -0.31 -0.12 0.19 -0.20 -0.12 -0.20 0.33 0.12 16 6 0.06 0.07 -0.03 -0.01 -0.07 0.02 -0.04 -0.03 0.02 17 1 -0.17 -0.24 0.08 0.14 0.15 -0.07 -0.02 -0.01 0.01 18 1 -0.20 -0.31 0.12 0.19 0.21 -0.12 0.20 0.32 -0.11 19 6 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.06 0.00 21 8 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.01 22 8 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.01 23 1 0.00 0.12 0.00 0.04 0.00 -0.03 0.00 0.17 0.00 43 44 45 A A A Frequencies -- 1358.8860 1370.3376 1407.2659 Red. masses -- 1.2787 1.4238 1.5211 Frc consts -- 1.3912 1.5753 1.7749 IR Inten -- 0.0071 3.7196 1.9777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.03 2 6 0.02 0.01 -0.03 -0.06 0.00 -0.01 0.00 0.04 0.11 3 6 -0.02 0.01 0.03 -0.06 0.00 -0.01 0.00 -0.04 0.11 4 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.03 5 1 -0.01 0.32 0.19 -0.01 0.01 0.00 0.00 -0.02 -0.05 6 1 0.01 0.32 -0.19 -0.01 -0.01 0.00 0.00 0.02 -0.05 7 6 -0.06 0.00 -0.02 0.03 0.10 0.01 0.04 -0.07 0.00 8 1 0.53 0.00 0.02 -0.32 -0.30 0.16 -0.39 0.20 -0.14 9 6 0.06 0.00 0.02 0.03 -0.10 0.01 0.04 0.07 0.00 10 1 -0.53 0.00 -0.02 -0.32 0.30 0.16 -0.39 -0.21 -0.14 11 1 0.01 0.02 -0.14 0.42 0.00 0.09 -0.03 -0.03 -0.42 12 1 -0.01 0.02 0.14 0.41 0.00 0.08 -0.04 0.03 -0.42 13 6 0.02 -0.02 -0.01 -0.01 0.06 0.01 -0.02 0.05 -0.01 14 1 -0.04 0.03 0.01 0.09 -0.11 -0.05 0.16 -0.20 -0.10 15 1 -0.06 0.09 0.04 0.16 -0.17 -0.09 0.02 -0.07 0.02 16 6 -0.02 -0.02 0.01 -0.01 -0.06 0.01 -0.02 -0.05 -0.01 17 1 0.04 0.04 -0.01 0.09 0.11 -0.05 0.16 0.20 -0.10 18 1 0.06 0.09 -0.04 0.16 0.17 -0.09 0.02 0.07 0.02 19 6 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 20 1 0.00 -0.12 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 21 8 -0.03 0.01 0.02 0.01 -0.02 -0.01 0.01 0.00 -0.01 22 8 0.03 0.01 -0.02 0.01 0.02 -0.01 0.01 0.00 -0.01 23 1 0.00 -0.22 0.00 -0.01 0.00 0.01 -0.03 0.00 0.04 46 47 48 A A A Frequencies -- 1421.9999 1453.3742 1501.3527 Red. masses -- 1.6550 1.2848 1.0791 Frc consts -- 1.9718 1.5990 1.4332 IR Inten -- 0.7686 8.6372 0.4315 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.01 0.04 0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 3 6 0.01 0.04 -0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 4 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 -0.01 0.40 0.19 0.00 -0.01 -0.01 0.00 0.03 0.01 6 1 0.01 0.40 -0.19 0.00 -0.01 0.01 0.00 0.03 -0.01 7 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 8 1 -0.34 0.19 -0.09 0.18 0.09 -0.02 -0.05 0.02 -0.01 9 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 10 1 0.34 0.19 0.09 -0.18 0.09 0.02 0.05 0.02 0.01 11 1 0.00 0.04 0.22 0.04 0.00 0.01 -0.01 0.01 0.01 12 1 0.00 0.04 -0.22 -0.04 0.00 -0.01 0.01 0.01 -0.01 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 14 1 -0.07 0.19 0.07 -0.01 -0.02 -0.01 -0.43 -0.23 -0.12 15 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 -0.12 -0.24 0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 17 1 0.07 0.19 -0.07 0.01 -0.02 0.01 0.43 -0.23 0.12 18 1 0.01 0.07 0.04 0.02 0.00 -0.03 0.12 -0.24 -0.41 19 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 20 1 0.00 0.07 0.00 0.00 0.68 0.00 0.00 -0.02 0.00 21 8 0.01 0.00 -0.01 0.04 0.01 -0.01 0.00 0.00 0.00 22 8 -0.01 0.00 0.01 -0.04 0.01 0.01 0.00 0.00 0.00 23 1 0.00 0.11 0.00 0.00 0.65 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1520.7070 1574.3610 1692.9782 Red. masses -- 1.0950 1.0966 5.8020 Frc consts -- 1.4920 1.6015 9.7978 IR Inten -- 3.7258 9.7816 1.0287 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 0.46 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.46 0.06 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.12 -0.42 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.12 -0.42 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.03 0.01 0.00 -0.03 0.00 -0.01 0.05 -0.02 0.01 9 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 -0.03 0.00 -0.01 0.05 0.02 0.01 11 1 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.07 -0.28 12 1 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.07 -0.28 13 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.42 0.24 0.13 0.01 0.00 0.00 -0.07 0.00 0.00 15 1 0.11 0.24 -0.41 0.00 0.00 0.00 -0.02 0.00 0.05 16 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.42 -0.24 0.13 0.01 0.00 0.00 -0.07 0.00 0.00 18 1 0.11 -0.24 -0.42 0.00 0.00 0.00 -0.02 0.00 0.05 19 6 0.00 0.00 0.00 -0.08 0.00 0.04 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.68 0.00 0.15 0.02 0.00 0.01 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.01 0.35 0.00 -0.62 0.01 0.00 -0.02 52 53 54 A A A Frequencies -- 2986.8391 3014.8966 3024.9234 Red. masses -- 1.0567 1.0859 1.1103 Frc consts -- 5.5542 5.8156 5.9859 IR Inten -- 162.7786 12.8820 61.0316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.02 -0.06 0.00 0.00 0.00 8 1 0.00 0.03 0.06 -0.04 0.26 0.66 0.00 -0.02 -0.04 9 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.00 0.00 10 1 0.00 -0.03 0.06 0.03 0.25 -0.64 0.00 0.02 -0.05 11 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.04 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 -0.02 0.04 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.07 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.09 20 1 -0.07 0.00 0.49 0.00 0.00 0.00 -0.16 0.00 0.86 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.73 0.00 -0.46 0.00 0.00 0.00 0.41 0.00 0.24 55 56 57 A A A Frequencies -- 3032.6223 3041.3659 3055.0582 Red. masses -- 1.0867 1.0667 1.0656 Frc consts -- 5.8884 5.8133 5.8599 IR Inten -- 72.0090 24.9049 66.2027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.03 0.26 0.63 0.00 -0.02 -0.04 0.00 0.03 0.08 9 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.04 -0.27 0.65 0.00 -0.02 0.04 0.00 -0.03 0.08 11 1 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.10 0.00 12 1 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 13 6 0.00 0.00 0.01 0.02 0.03 -0.04 0.02 0.03 -0.04 14 1 0.00 0.04 -0.09 -0.02 -0.22 0.61 -0.01 -0.22 0.58 15 1 0.02 0.01 0.02 -0.20 -0.08 -0.14 -0.24 -0.10 -0.16 16 6 0.00 0.00 0.01 -0.02 0.03 0.04 0.02 -0.03 -0.04 17 1 0.00 -0.03 -0.09 0.01 -0.22 -0.62 -0.01 0.21 0.58 18 1 0.02 -0.01 0.02 0.20 -0.08 0.14 -0.24 0.10 -0.16 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.10 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 58 59 60 A A A Frequencies -- 3092.6081 3096.2136 3097.0390 Red. masses -- 1.0957 1.0902 1.0884 Frc consts -- 6.1746 6.1577 6.1508 IR Inten -- 13.3227 53.0196 6.4119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 3 6 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.06 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 -0.02 0.02 0.00 -0.02 0.03 0.00 -0.03 0.03 6 1 0.00 -0.02 -0.02 0.00 -0.02 -0.03 0.00 0.02 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 0.03 0.00 0.01 0.02 0.00 0.02 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 -0.02 0.06 11 1 -0.01 0.44 0.01 -0.01 0.57 0.02 0.01 -0.67 -0.02 12 1 0.01 0.44 -0.01 0.01 0.52 -0.02 0.01 0.71 -0.02 13 6 0.03 0.01 0.04 -0.03 -0.01 -0.03 0.00 0.00 -0.01 14 1 0.01 0.08 -0.21 -0.01 -0.04 0.10 -0.01 -0.04 0.11 15 1 -0.40 -0.18 -0.24 0.34 0.15 0.21 0.03 0.02 0.02 16 6 -0.03 0.01 -0.04 0.03 -0.01 0.03 0.00 0.00 -0.01 17 1 -0.01 0.08 0.21 0.01 -0.04 -0.11 -0.01 0.04 0.11 18 1 0.40 -0.18 0.24 -0.34 0.15 -0.20 0.01 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3112.2685 3185.4475 3207.8245 Red. masses -- 1.1007 1.0859 1.1024 Frc consts -- 6.2816 6.4919 6.6838 IR Inten -- 42.8910 6.3757 25.1057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 5 1 0.00 0.00 0.00 -0.04 -0.39 0.58 -0.04 -0.40 0.58 6 1 0.00 0.00 0.00 0.04 -0.39 -0.58 -0.04 0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 1 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.51 0.22 0.31 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.10 0.27 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.51 -0.23 0.31 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 876.707611567.197621728.29479 X 0.99981 0.00002 -0.01961 Y -0.00002 1.00000 0.00004 Z 0.01961 -0.00004 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09879 0.05527 0.05012 Rotational constants (GHZ): 2.05854 1.15157 1.04423 1 imaginary frequencies ignored. Zero-point vibrational energy 521996.8 (Joules/Mol) 124.76022 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.56 309.23 315.18 476.68 500.21 (Kelvin) 586.36 689.05 818.59 922.72 938.16 1058.33 1076.89 1130.67 1160.17 1194.54 1231.87 1245.22 1325.37 1378.13 1399.26 1432.94 1437.96 1459.00 1482.92 1510.68 1520.34 1593.03 1603.50 1651.05 1659.45 1672.17 1723.25 1729.28 1736.97 1806.15 1823.49 1839.47 1905.70 1922.02 1937.37 1943.35 1955.13 1971.61 2024.74 2045.94 2091.08 2160.11 2187.96 2265.15 2435.82 4297.39 4337.76 4352.18 4363.26 4375.84 4395.54 4449.57 4454.76 4455.94 4477.85 4583.14 4615.34 Zero-point correction= 0.198818 (Hartree/Particle) Thermal correction to Energy= 0.206396 Thermal correction to Enthalpy= 0.207340 Thermal correction to Gibbs Free Energy= 0.166318 Sum of electronic and zero-point Energies= -500.403006 Sum of electronic and thermal Energies= -500.395428 Sum of electronic and thermal Enthalpies= -500.394484 Sum of electronic and thermal Free Energies= -500.435506 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.515 32.057 86.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.253 Vibrational 127.738 26.095 16.116 Vibration 1 0.601 1.960 3.800 Vibration 2 0.645 1.818 2.001 Vibration 3 0.647 1.812 1.967 Vibration 4 0.714 1.613 1.254 Vibration 5 0.725 1.580 1.177 Vibration 6 0.772 1.454 0.935 Vibration 7 0.835 1.297 0.713 Vibration 8 0.925 1.098 0.506 Q Log10(Q) Ln(Q) Total Bot 0.315571D-76 -76.500903 -176.149840 Total V=0 0.888920D+15 14.948863 34.421028 Vib (Bot) 0.776020D-90 -90.110127 -207.486236 Vib (Bot) 1 0.245618D+01 0.390260 0.898608 Vib (Bot) 2 0.922268D+00 -0.035143 -0.080920 Vib (Bot) 3 0.903302D+00 -0.044167 -0.101698 Vib (Bot) 4 0.563506D+00 -0.249101 -0.573577 Vib (Bot) 5 0.531483D+00 -0.274511 -0.632085 Vib (Bot) 6 0.434915D+00 -0.361596 -0.832604 Vib (Bot) 7 0.349549D+00 -0.456493 -1.051113 Vib (Bot) 8 0.270789D+00 -0.567369 -1.306416 Vib (V=0) 0.218594D+02 1.339639 3.084632 Vib (V=0) 1 0.300656D+01 0.478069 1.100796 Vib (V=0) 2 0.154908D+01 0.190075 0.437664 Vib (V=0) 3 0.153245D+01 0.185387 0.426868 Vib (V=0) 4 0.125335D+01 0.098073 0.225821 Vib (V=0) 5 0.122971D+01 0.089802 0.206777 Vib (V=0) 6 0.116268D+01 0.065462 0.150732 Vib (V=0) 7 0.111007D+01 0.045350 0.104422 Vib (V=0) 8 0.106862D+01 0.028823 0.066366 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.551626D+06 5.741645 13.220625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008296 -0.000096527 0.000007169 2 6 -0.000066510 0.000041396 -0.000024787 3 6 -0.000083444 0.000035156 -0.000001517 4 6 0.000012208 0.000069644 0.000021605 5 1 0.000000261 0.000016031 0.000010065 6 1 0.000000510 0.000002429 -0.000000564 7 6 -0.000000131 -0.000024042 -0.000040536 8 1 -0.000005827 0.000020099 0.000025071 9 6 0.000098466 0.000001297 0.000026973 10 1 -0.000005212 0.000005213 -0.000011319 11 1 -0.000002823 -0.000000984 0.000002179 12 1 0.000007461 0.000001785 -0.000001873 13 6 0.000047760 -0.000029604 0.000023509 14 1 -0.000004151 -0.000001479 -0.000022826 15 1 -0.000005360 0.000000025 -0.000009028 16 6 -0.000011402 0.000005921 -0.000002887 17 1 0.000005160 -0.000023650 -0.000010730 18 1 -0.000005636 0.000002270 0.000000738 19 6 0.000010280 -0.000022022 -0.000005310 20 1 0.000002590 -0.000002165 0.000000470 21 8 0.000020552 0.000014134 0.000008466 22 8 -0.000022911 -0.000014384 0.000002196 23 1 -0.000000138 -0.000000542 0.000002937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098466 RMS 0.000027329 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051639 RMS 0.000012961 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 --- -0.00285 0.00156 0.00263 0.00733 0.01148 Eigenvalues --- 0.01544 0.01904 0.02160 0.02571 0.02694 Eigenvalues --- 0.03241 0.03514 0.03898 0.04181 0.04353 Eigenvalues --- 0.04752 0.04849 0.05147 0.05576 0.05838 Eigenvalues --- 0.06747 0.06800 0.08081 0.08468 0.08752 Eigenvalues --- 0.09245 0.09567 0.10309 0.10887 0.11048 Eigenvalues --- 0.11351 0.11700 0.11952 0.12371 0.16797 Eigenvalues --- 0.17471 0.18861 0.19876 0.21081 0.23141 Eigenvalues --- 0.24643 0.25994 0.27118 0.27836 0.28907 Eigenvalues --- 0.29198 0.29484 0.31333 0.31613 0.32680 Eigenvalues --- 0.32771 0.33546 0.33866 0.33950 0.34114 Eigenvalues --- 0.34543 0.35956 0.36061 0.37083 0.40141 Eigenvalues --- 0.45827 0.64343 0.95748 Eigenvectors required to have negative eigenvalues: D73 D76 D72 D74 D75 1 0.37761 -0.37310 0.34735 0.34424 -0.34236 D77 D48 D47 D54 D55 1 -0.33919 -0.23101 -0.22292 0.22029 0.21275 Angle between quadratic step and forces= 79.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052220 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85460 0.00001 0.00000 0.00006 0.00006 2.85466 R2 2.52857 0.00005 0.00000 0.00013 0.00013 2.52870 R3 2.05162 0.00000 0.00000 -0.00001 -0.00001 2.05161 R4 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 R5 2.94013 0.00002 0.00000 -0.00003 -0.00003 2.94010 R6 2.85462 0.00000 0.00000 0.00003 0.00003 2.85465 R7 2.92697 -0.00004 0.00000 -0.00024 -0.00024 2.92673 R8 2.06605 0.00000 0.00000 -0.00001 -0.00001 2.06604 R9 2.93980 0.00004 0.00000 0.00030 0.00030 2.94010 R10 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R11 2.07616 -0.00003 0.00000 -0.00010 -0.00010 2.07606 R12 2.92945 0.00001 0.00000 0.00000 0.00000 2.92944 R13 2.68840 -0.00003 0.00000 -0.00007 -0.00007 2.68833 R14 4.64286 -0.00003 0.00000 0.00077 0.00077 4.64363 R15 2.07601 0.00001 0.00000 0.00005 0.00005 2.07606 R16 2.68821 0.00001 0.00000 0.00012 0.00012 2.68833 R17 4.64444 0.00000 0.00000 -0.00079 -0.00079 4.64365 R18 2.07231 0.00002 0.00000 0.00007 0.00007 2.07238 R19 2.06591 -0.00001 0.00000 -0.00004 -0.00004 2.06588 R20 2.93925 0.00000 0.00000 -0.00002 -0.00002 2.93923 R21 2.07233 0.00002 0.00000 0.00005 0.00005 2.07238 R22 2.06589 0.00000 0.00000 -0.00001 -0.00001 2.06588 R23 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 R24 2.66992 -0.00002 0.00000 -0.00009 -0.00009 2.66983 R25 2.66985 0.00001 0.00000 -0.00002 -0.00002 2.66983 R26 2.08124 0.00000 0.00000 0.00001 0.00001 2.08126 A1 1.99708 -0.00001 0.00000 -0.00003 -0.00003 1.99706 A2 2.12119 0.00003 0.00000 0.00019 0.00019 2.12138 A3 2.16487 -0.00001 0.00000 -0.00016 -0.00016 2.16472 A4 1.96535 -0.00001 0.00000 -0.00004 -0.00004 1.96531 A5 1.89466 0.00000 0.00000 -0.00019 -0.00019 1.89447 A6 1.93866 -0.00001 0.00000 -0.00011 -0.00011 1.93855 A7 1.89080 0.00000 0.00000 0.00002 0.00002 1.89082 A8 1.96528 -0.00001 0.00000 0.00003 0.00003 1.96531 A9 1.89446 0.00000 0.00000 0.00001 0.00001 1.89447 A10 1.91564 0.00002 0.00000 0.00009 0.00009 1.91573 A11 1.85524 -0.00002 0.00000 -0.00018 -0.00018 1.85506 A12 1.93854 0.00001 0.00000 0.00001 0.00001 1.93855 A13 1.99708 -0.00001 0.00000 -0.00002 -0.00002 1.99706 A14 2.16469 0.00001 0.00000 0.00002 0.00002 2.16472 A15 2.12138 0.00000 0.00000 0.00000 0.00000 2.12138 A16 1.94871 -0.00001 0.00000 -0.00006 -0.00006 1.94865 A17 1.89690 -0.00001 0.00000 0.00005 0.00005 1.89695 A18 1.83821 0.00001 0.00000 0.00009 0.00009 1.83830 A19 1.57904 -0.00001 0.00000 0.00012 0.00012 1.57916 A20 1.91211 0.00002 0.00000 0.00011 0.00011 1.91221 A21 1.91127 0.00001 0.00000 0.00006 0.00006 1.91133 A22 1.95596 -0.00001 0.00000 0.00000 0.00000 1.95595 A23 1.94868 -0.00002 0.00000 -0.00002 -0.00002 1.94866 A24 1.83843 -0.00001 0.00000 -0.00013 -0.00013 1.83830 A25 1.89698 0.00001 0.00000 -0.00002 -0.00002 1.89696 A26 1.57937 0.00000 0.00000 -0.00021 -0.00021 1.57915 A27 1.91216 0.00001 0.00000 -0.00013 -0.00013 1.91202 A28 1.90646 0.00000 0.00000 0.00010 0.00010 1.90656 A29 1.90880 -0.00001 0.00000 0.00003 0.00003 1.90884 A30 1.86433 0.00000 0.00000 0.00001 0.00001 1.86434 A31 1.93428 -0.00001 0.00000 -0.00010 -0.00010 1.93418 A32 1.93720 0.00001 0.00000 0.00009 0.00009 1.93730 A33 1.58636 -0.00001 0.00000 0.00046 0.00046 1.58682 A34 1.90888 0.00000 0.00000 -0.00005 -0.00005 1.90883 A35 1.91195 0.00000 0.00000 0.00007 0.00007 1.91202 A36 1.90668 0.00000 0.00000 -0.00012 -0.00012 1.90656 A37 1.93398 0.00000 0.00000 0.00019 0.00019 1.93418 A38 1.93735 0.00000 0.00000 -0.00006 -0.00006 1.93730 A39 1.86438 -0.00001 0.00000 -0.00004 -0.00004 1.86434 A40 1.58734 -0.00002 0.00000 -0.00052 -0.00052 1.58682 A41 1.91207 0.00000 0.00000 -0.00001 -0.00001 1.91206 A42 1.91211 0.00000 0.00000 -0.00005 -0.00005 1.91206 A43 1.91212 0.00000 0.00000 -0.00002 -0.00002 1.91210 A44 1.90468 0.00001 0.00000 0.00000 0.00000 1.90468 A45 1.91141 0.00000 0.00000 0.00003 0.00003 1.91145 A46 1.91140 0.00000 0.00000 0.00005 0.00005 1.91145 A47 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A48 1.92171 -0.00001 0.00000 0.00004 0.00004 1.92175 D1 -3.12481 0.00000 0.00000 -0.00020 -0.00020 -3.12501 D2 1.00439 0.00002 0.00000 0.00011 0.00011 1.00449 D3 0.00778 -0.00001 0.00000 0.00003 0.00003 0.00781 D4 -2.14620 0.00001 0.00000 0.00034 0.00034 -2.14587 D5 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D6 3.13242 -0.00001 0.00000 0.00016 0.00016 3.13257 D7 -3.13263 0.00000 0.00000 0.00006 0.00006 -3.13257 D8 0.00008 -0.00001 0.00000 -0.00008 -0.00008 0.00000 D9 -0.95105 -0.00002 0.00000 -0.00076 -0.00076 -0.95182 D10 -3.07389 -0.00002 0.00000 -0.00102 -0.00102 -3.07491 D11 1.17262 -0.00002 0.00000 -0.00094 -0.00094 1.17168 D12 -3.12098 0.00000 0.00000 -0.00050 -0.00050 -3.12148 D13 1.03937 0.00000 0.00000 -0.00076 -0.00076 1.03861 D14 -0.99730 0.00000 0.00000 -0.00068 -0.00068 -0.99799 D15 1.00313 -0.00003 0.00000 -0.00027 -0.00027 1.00286 D16 -2.12983 -0.00002 0.00000 -0.00014 -0.00014 -2.12997 D17 3.12514 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SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 40 minutes 43.3 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Mon Nov 6 19:23:11 2017.