Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10024796/Gau-4734.inp" -scrdir="/home/scan-user-1/run/10024796/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4735. 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 18-Jan-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3471265.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=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=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.76765 0.72924 -0.955 C 0.75132 -0.62214 -1.04388 O 1.83933 1.15044 -0.14093 H 0.31231 1.54471 -1.47418 H 0.23828 -1.35969 -1.61999 O 1.79231 -1.17599 -0.27521 C 2.477 -0.05854 0.35952 H 3.52195 -0.0595 0.02544 H 2.31006 -0.1193 1.4427 C -0.70921 -0.84509 1.36539 C -1.2588 -1.40572 0.27042 C -1.05434 1.37103 0.44689 C -0.60342 0.60331 1.46045 H -0.20875 -1.43801 2.12705 H -1.21028 -2.48045 0.09881 H -0.85685 2.44241 0.41564 H -0.02388 1.01531 2.28232 C -2.06976 0.88046 -0.54961 H -1.90013 1.33886 -1.5425 H -3.06116 1.26254 -0.21817 C -2.14336 -0.65367 -0.68434 H -1.92749 -0.95283 -1.7285 H -3.18952 -0.983 -0.49842 Add virtual bond connecting atoms C12 and H4 Dist= 4.47D+00. Add virtual bond connecting atoms H19 and H4 Dist= 4.20D+00. Add virtual bond connecting atoms H22 and H5 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3544 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4102 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0686 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0673 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4076 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.4556 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.364 calculate D2E/DX2 analytically ! ! R8 R(4,19) 2.223 calculate D2E/DX2 analytically ! ! R9 R(5,22) 2.2063 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4562 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0976 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3473 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.4554 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.0873 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0894 calculate D2E/DX2 analytically ! ! R17 R(11,21) 1.5032 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3491 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0899 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.5049 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.0868 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.1067 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.113 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.5418 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.1074 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.1124 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.1858 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 136.4194 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 112.1094 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 136.9482 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 110.3557 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 112.2324 calculate D2E/DX2 analytically ! ! A7 A(1,3,7) 106.4586 calculate D2E/DX2 analytically ! ! A8 A(1,4,12) 78.1968 calculate D2E/DX2 analytically ! ! A9 A(1,4,19) 111.6139 calculate D2E/DX2 analytically ! ! A10 A(12,4,19) 56.1387 calculate D2E/DX2 analytically ! ! A11 A(2,5,22) 111.7756 calculate D2E/DX2 analytically ! ! A12 A(2,6,7) 106.4889 calculate D2E/DX2 analytically ! ! A13 A(3,7,6) 106.3518 calculate D2E/DX2 analytically ! ! A14 A(3,7,8) 108.2582 calculate D2E/DX2 analytically ! ! A15 A(3,7,9) 108.5803 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 108.3281 calculate D2E/DX2 analytically ! ! A17 A(6,7,9) 108.4308 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 116.4443 calculate D2E/DX2 analytically ! ! A19 A(11,10,13) 119.7912 calculate D2E/DX2 analytically ! ! A20 A(11,10,14) 122.0162 calculate D2E/DX2 analytically ! ! A21 A(13,10,14) 117.6139 calculate D2E/DX2 analytically ! ! A22 A(10,11,15) 121.3547 calculate D2E/DX2 analytically ! ! A23 A(10,11,21) 123.2331 calculate D2E/DX2 analytically ! ! A24 A(15,11,21) 114.8164 calculate D2E/DX2 analytically ! ! A25 A(4,12,13) 117.3299 calculate D2E/DX2 analytically ! ! A26 A(4,12,16) 78.4467 calculate D2E/DX2 analytically ! ! A27 A(4,12,18) 82.8724 calculate D2E/DX2 analytically ! ! A28 A(13,12,16) 121.358 calculate D2E/DX2 analytically ! ! A29 A(13,12,18) 122.5139 calculate D2E/DX2 analytically ! ! A30 A(16,12,18) 115.0701 calculate D2E/DX2 analytically ! ! A31 A(10,13,12) 119.5365 calculate D2E/DX2 analytically ! ! A32 A(10,13,17) 117.7388 calculate D2E/DX2 analytically ! ! A33 A(12,13,17) 122.0509 calculate D2E/DX2 analytically ! ! A34 A(12,18,19) 110.8324 calculate D2E/DX2 analytically ! ! A35 A(12,18,20) 106.9737 calculate D2E/DX2 analytically ! ! A36 A(12,18,21) 114.4837 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 105.16 calculate D2E/DX2 analytically ! ! A38 A(19,18,21) 109.9421 calculate D2E/DX2 analytically ! ! A39 A(20,18,21) 108.9712 calculate D2E/DX2 analytically ! ! A40 A(4,19,18) 99.4004 calculate D2E/DX2 analytically ! ! A41 A(11,21,18) 114.4701 calculate D2E/DX2 analytically ! ! A42 A(11,21,22) 110.4266 calculate D2E/DX2 analytically ! ! A43 A(11,21,23) 107.4055 calculate D2E/DX2 analytically ! ! A44 A(18,21,22) 109.9923 calculate D2E/DX2 analytically ! ! A45 A(18,21,23) 108.9577 calculate D2E/DX2 analytically ! ! A46 A(22,21,23) 105.1254 calculate D2E/DX2 analytically ! ! A47 A(5,22,21) 101.2329 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -170.0922 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 1.1402 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -4.6203 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 166.6121 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,7) -3.2707 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,7) -172.5128 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,12) 100.3494 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,19) 54.3819 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,12) -94.373 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,19) -140.3404 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,22) -46.0456 calculate D2E/DX2 analytically ! ! D12 D(6,2,5,22) 142.8355 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,7) 1.478 calculate D2E/DX2 analytically ! ! D14 D(5,2,6,7) 175.0237 calculate D2E/DX2 analytically ! ! D15 D(1,3,7,6) 4.0425 calculate D2E/DX2 analytically ! ! D16 D(1,3,7,8) 120.2666 calculate D2E/DX2 analytically ! ! D17 D(1,3,7,9) -112.4597 calculate D2E/DX2 analytically ! ! D18 D(1,4,12,13) 12.8519 calculate D2E/DX2 analytically ! ! D19 D(1,4,12,16) 132.3397 calculate D2E/DX2 analytically ! ! D20 D(1,4,12,18) -110.1816 calculate D2E/DX2 analytically ! ! D21 D(19,4,12,13) 139.2496 calculate D2E/DX2 analytically ! ! D22 D(19,4,12,16) -101.2625 calculate D2E/DX2 analytically ! ! D23 D(19,4,12,18) 16.2162 calculate D2E/DX2 analytically ! ! D24 D(1,4,19,18) 35.4849 calculate D2E/DX2 analytically ! ! D25 D(12,4,19,18) -22.4545 calculate D2E/DX2 analytically ! ! D26 D(2,5,22,21) -42.2527 calculate D2E/DX2 analytically ! ! D27 D(2,6,7,3) -3.3955 calculate D2E/DX2 analytically ! ! D28 D(2,6,7,8) -119.5727 calculate D2E/DX2 analytically ! ! D29 D(2,6,7,9) 113.2069 calculate D2E/DX2 analytically ! ! D30 D(13,10,11,15) 170.2124 calculate D2E/DX2 analytically ! ! D31 D(13,10,11,21) -19.1009 calculate D2E/DX2 analytically ! ! D32 D(14,10,11,15) -0.8545 calculate D2E/DX2 analytically ! ! D33 D(14,10,11,21) 169.8322 calculate D2E/DX2 analytically ! ! D34 D(11,10,13,12) -0.1945 calculate D2E/DX2 analytically ! ! D35 D(11,10,13,17) -170.9828 calculate D2E/DX2 analytically ! ! D36 D(14,10,13,12) 171.2605 calculate D2E/DX2 analytically ! ! D37 D(14,10,13,17) 0.4721 calculate D2E/DX2 analytically ! ! D38 D(10,11,21,18) 16.0787 calculate D2E/DX2 analytically ! ! D39 D(10,11,21,22) 140.8519 calculate D2E/DX2 analytically ! ! D40 D(10,11,21,23) -105.0341 calculate D2E/DX2 analytically ! ! D41 D(15,11,21,18) -172.6792 calculate D2E/DX2 analytically ! ! D42 D(15,11,21,22) -47.906 calculate D2E/DX2 analytically ! ! D43 D(15,11,21,23) 66.208 calculate D2E/DX2 analytically ! ! D44 D(4,12,13,10) -77.7294 calculate D2E/DX2 analytically ! ! D45 D(4,12,13,17) 92.6476 calculate D2E/DX2 analytically ! ! D46 D(16,12,13,10) -170.6487 calculate D2E/DX2 analytically ! ! D47 D(16,12,13,17) -0.2717 calculate D2E/DX2 analytically ! ! D48 D(18,12,13,10) 21.6971 calculate D2E/DX2 analytically ! ! D49 D(18,12,13,17) -167.9259 calculate D2E/DX2 analytically ! ! D50 D(4,12,18,19) -29.8947 calculate D2E/DX2 analytically ! ! D51 D(4,12,18,20) -144.0176 calculate D2E/DX2 analytically ! ! D52 D(4,12,18,21) 95.1533 calculate D2E/DX2 analytically ! ! D53 D(13,12,18,19) -147.8631 calculate D2E/DX2 analytically ! ! D54 D(13,12,18,20) 98.0141 calculate D2E/DX2 analytically ! ! D55 D(13,12,18,21) -22.8151 calculate D2E/DX2 analytically ! ! D56 D(16,12,18,19) 43.7658 calculate D2E/DX2 analytically ! ! D57 D(16,12,18,20) -70.3571 calculate D2E/DX2 analytically ! ! D58 D(16,12,18,21) 168.8138 calculate D2E/DX2 analytically ! ! D59 D(12,18,19,4) 32.213 calculate D2E/DX2 analytically ! ! D60 D(20,18,19,4) 147.4721 calculate D2E/DX2 analytically ! ! D61 D(21,18,19,4) -95.3597 calculate D2E/DX2 analytically ! ! D62 D(12,18,21,11) 4.1038 calculate D2E/DX2 analytically ! ! D63 D(12,18,21,22) -120.8987 calculate D2E/DX2 analytically ! ! D64 D(12,18,21,23) 124.3574 calculate D2E/DX2 analytically ! ! D65 D(19,18,21,11) 129.6194 calculate D2E/DX2 analytically ! ! D66 D(19,18,21,22) 4.6169 calculate D2E/DX2 analytically ! ! D67 D(19,18,21,23) -110.127 calculate D2E/DX2 analytically ! ! D68 D(20,18,21,11) -115.6152 calculate D2E/DX2 analytically ! ! D69 D(20,18,21,22) 119.3823 calculate D2E/DX2 analytically ! ! D70 D(20,18,21,23) 4.6384 calculate D2E/DX2 analytically ! ! D71 D(11,21,22,5) -33.2008 calculate D2E/DX2 analytically ! ! D72 D(18,21,22,5) 94.0895 calculate D2E/DX2 analytically ! ! D73 D(23,21,22,5) -148.7524 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 0.767651 0.729244 -0.955002 2 6 0 0.751317 -0.622140 -1.043882 3 8 0 1.839329 1.150441 -0.140927 4 1 0 0.312305 1.544714 -1.474184 5 1 0 0.238278 -1.359693 -1.619987 6 8 0 1.792307 -1.175993 -0.275211 7 6 0 2.476995 -0.058541 0.359522 8 1 0 3.521951 -0.059498 0.025435 9 1 0 2.310059 -0.119303 1.442696 10 6 0 -0.709208 -0.845087 1.365388 11 6 0 -1.258802 -1.405716 0.270417 12 6 0 -1.054342 1.371031 0.446888 13 6 0 -0.603420 0.603313 1.460445 14 1 0 -0.208748 -1.438011 2.127053 15 1 0 -1.210283 -2.480450 0.098814 16 1 0 -0.856854 2.442408 0.415639 17 1 0 -0.023881 1.015310 2.282318 18 6 0 -2.069763 0.880460 -0.549613 19 1 0 -1.900134 1.338859 -1.542499 20 1 0 -3.061158 1.262541 -0.218172 21 6 0 -2.143364 -0.653667 -0.684344 22 1 0 -1.927491 -0.952831 -1.728495 23 1 0 -3.189523 -0.983002 -0.498421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354402 0.000000 3 O 1.410184 2.267408 0.000000 4 H 1.068588 2.252365 2.065146 0.000000 5 H 2.255238 1.067282 3.324418 2.909006 0.000000 6 O 2.267590 1.407575 2.330781 3.321173 2.063292 7 C 2.295743 2.294592 1.455577 3.258648 3.259341 8 H 3.028125 3.022651 2.079145 3.888982 3.896207 9 H 2.974560 2.977514 2.083674 3.907450 3.900112 10 C 3.169202 2.826203 3.570176 3.849390 3.174116 11 C 3.188451 2.526252 4.037519 3.770550 2.411845 12 C 2.386806 3.074985 2.961000 2.363981 3.660559 13 C 2.780302 3.099790 2.971660 3.215095 3.748454 14 H 3.892225 3.412067 4.004802 4.705003 3.774424 15 H 3.914701 2.933759 4.747734 4.581980 2.511713 16 H 2.729946 3.756044 3.041110 2.396710 4.449613 17 H 3.344936 3.787582 3.059727 3.808490 4.575735 18 C 2.870213 3.234285 3.939659 2.640135 3.389844 19 H 2.798903 3.335315 3.997936 2.223045 3.443979 20 H 3.935366 4.332296 4.902378 3.610740 4.441562 21 C 3.234147 2.917094 4.405900 3.389253 2.654453 22 H 3.269780 2.784612 4.597071 3.364386 2.206324 23 H 4.335837 3.994743 5.474371 4.427670 3.626241 6 7 8 9 10 6 O 0.000000 7 C 1.456153 0.000000 8 H 2.080533 1.097063 0.000000 9 H 2.082274 1.097645 1.865714 0.000000 10 C 3.009758 3.432537 4.507253 3.106238 0.000000 11 C 3.108014 3.972279 4.972717 3.970625 1.347338 12 C 3.887437 3.810728 4.813158 3.812076 2.423621 13 C 3.452237 3.337520 4.417834 3.001808 1.455366 14 H 3.137475 3.498617 4.498357 2.924333 1.087268 15 H 3.295004 4.419234 5.316054 4.446779 2.128309 16 H 4.537417 4.168026 5.058233 4.200779 3.425120 17 H 3.826395 3.332369 4.338393 2.727561 2.184379 18 C 4.384048 4.730883 5.699251 4.914434 2.914764 19 H 4.643772 4.972893 5.814880 5.363147 3.826713 20 H 5.431926 5.722773 6.718962 5.789469 3.532906 21 C 3.991205 4.774049 5.740437 4.964154 2.508953 22 H 3.999842 4.955710 5.794026 5.357989 3.326851 23 H 4.990561 5.805180 6.794937 5.895703 3.105603 11 12 13 14 15 11 C 0.000000 12 C 2.789851 0.000000 13 C 2.425261 1.349081 0.000000 14 H 2.133250 3.380636 2.183377 0.000000 15 H 1.089429 3.870320 3.425188 2.490684 0.000000 16 H 3.871784 1.089875 2.130286 4.290295 4.945687 17 H 3.381441 2.134758 1.086776 2.465171 4.289007 18 C 2.560607 1.504910 2.503459 4.000403 3.529147 19 H 3.351218 2.161957 3.352636 4.902796 4.213897 20 H 3.256809 2.116928 3.048411 4.574856 4.187625 21 C 1.503195 2.562237 2.924303 3.501698 2.195703 22 H 2.155899 3.300760 3.787359 4.249085 2.487381 23 H 2.120727 3.315732 3.611299 3.998145 2.552730 16 17 18 19 20 16 H 0.000000 17 H 2.492979 0.000000 18 C 2.200577 3.496234 0.000000 19 H 2.478015 4.272497 1.106674 0.000000 20 H 2.579294 3.941906 1.112970 1.762851 0.000000 21 C 3.528562 4.009835 1.541790 2.183060 2.175205 22 H 4.155866 4.856329 2.184253 2.299388 2.911039 23 H 4.243852 4.663373 2.174620 2.853710 2.266601 21 22 23 21 C 0.000000 22 H 1.107408 0.000000 23 H 1.112420 1.762588 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 0.767651 0.729244 -0.955002 2 6 0 0.751317 -0.622140 -1.043882 3 8 0 1.839329 1.150441 -0.140927 4 1 0 0.312305 1.544714 -1.474184 5 1 0 0.238278 -1.359693 -1.619987 6 8 0 1.792307 -1.175993 -0.275211 7 6 0 2.476995 -0.058541 0.359522 8 1 0 3.521951 -0.059499 0.025435 9 1 0 2.310059 -0.119303 1.442696 10 6 0 -0.709208 -0.845087 1.365388 11 6 0 -1.258802 -1.405716 0.270417 12 6 0 -1.054342 1.371031 0.446888 13 6 0 -0.603420 0.603313 1.460445 14 1 0 -0.208748 -1.438011 2.127053 15 1 0 -1.210283 -2.480450 0.098814 16 1 0 -0.856854 2.442408 0.415639 17 1 0 -0.023881 1.015310 2.282318 18 6 0 -2.069763 0.880460 -0.549613 19 1 0 -1.900134 1.338859 -1.542499 20 1 0 -3.061158 1.262541 -0.218172 21 6 0 -2.143364 -0.653667 -0.684344 22 1 0 -1.927491 -0.952831 -1.728495 23 1 0 -3.189523 -0.983002 -0.498421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9232700 1.0115301 0.9312498 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.450650508187 1.378071012290 -1.804692397676 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.450650508187 1.378071012290 -1.804692397676 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.450650508187 1.378071012290 -1.804692397676 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.450650508187 1.378071012290 -1.804692397676 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.419783367152 -1.175674643790 -1.972651256367 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.419783367152 -1.175674643790 -1.972651256367 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.419783367152 -1.175674643790 -1.972651256367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.419783367152 -1.175674643790 -1.972651256367 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 3.475828541279 2.174017709252 -0.266313596047 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 10 SP 3 bf 32 - 35 3.475828541279 2.174017709252 -0.266313596047 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 11 SP 1 bf 36 - 39 3.475828541279 2.174017709252 -0.266313596047 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 3.475828541279 2.174017709252 -0.266313596047 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.590171486327 2.919086101282 -2.785804190800 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 0.590171486327 2.919086101282 -2.785804190800 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.450279968250 -2.569447687741 -3.061331930153 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.450279968250 -2.569447687741 -3.061331930153 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.386969228985 -2.222305404651 -0.520073580076 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 3.386969228985 -2.222305404651 -0.520073580076 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 3.386969228985 -2.222305404651 -0.520073580076 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.386969228985 -2.222305404651 -0.520073580076 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.680842328494 -0.110627337555 0.679397957429 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 4.680842328494 -0.110627337555 0.679397957429 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 4.680842328494 -0.110627337555 0.679397957429 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.680842328494 -0.110627337555 0.679397957429 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 6.655522989158 -0.112436079489 0.048065022872 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 6.655522989158 -0.112436079489 0.048065022872 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 4.365378990840 -0.225450833065 2.726300171692 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 4.365378990840 -0.225450833065 2.726300171692 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.340208951545 -1.596983032937 2.580209223810 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.340208951545 -1.596983032937 2.580209223810 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.340208951545 -1.596983032937 2.580209223810 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.340208951545 -1.596983032937 2.580209223810 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -2.378791242839 -2.656418160968 0.511013910358 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -2.378791242839 -2.656418160968 0.511013910358 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -2.378791242839 -2.656418160968 0.511013910358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -2.378791242839 -2.656418160968 0.511013910358 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.992417109548 2.590873155728 0.844495770755 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -1.992417109548 2.590873155728 0.844495770755 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -1.992417109548 2.590873155728 0.844495770755 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.992417109548 2.590873155728 0.844495770755 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.140298223578 1.140096270193 2.759840920824 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.140298223578 1.140096270193 2.759840920824 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.140298223578 1.140096270193 2.759840920824 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.140298223578 1.140096270193 2.759840920824 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -0.394476766567 -2.717447141790 4.019547478815 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -0.394476766567 -2.717447141790 4.019547478815 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -2.287103902431 -4.687371099392 0.186731236777 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -2.287103902431 -4.687371099392 0.186731236777 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -1.619218594064 4.615482219012 0.785443718828 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -1.619218594064 4.615482219012 0.785443718828 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -0.045128122211 1.918657615788 4.312955806837 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -0.045128122211 1.918657615788 4.312955806837 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.911284837774 1.663828583271 -1.038618210392 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.911284837774 1.663828583271 -1.038618210392 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.911284837774 1.663828583271 -1.038618210392 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.911284837774 1.663828583271 -1.038618210392 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -3.590732363370 2.530077108377 -2.914900831568 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -3.590732363370 2.530077108377 -2.914900831568 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.784749777091 2.385857293829 -0.412285491182 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -5.784749777091 2.385857293829 -0.412285491182 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.050370973183 -1.235251280494 -1.293222902002 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.050370973183 -1.235251280494 -1.293222902002 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.050370973183 -1.235251280494 -1.293222902002 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.050370973183 -1.235251280494 -1.293222902002 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.642430202150 -1.800589365922 -3.266382333380 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -3.642430202150 -1.800589365922 -3.266382333380 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.027325060999 -1.857603962128 -0.941879350197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.027325060999 -1.857603962128 -0.941879350197 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.2788975410 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485526641 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-01 1.82D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.81D-02 7.74D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D-04 2.01D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-06 1.54D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.28D-09 5.51D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.96D-12 1.33D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16484 -19.16321 -10.28739 -10.22921 -10.22760 Alpha occ. eigenvalues -- -10.19047 -10.19025 -10.18362 -10.18219 -10.17221 Alpha occ. eigenvalues -- -10.16992 -1.08123 -0.99159 -0.83387 -0.75695 Alpha occ. eigenvalues -- -0.73879 -0.73830 -0.63819 -0.61432 -0.60506 Alpha occ. eigenvalues -- -0.58711 -0.52888 -0.50045 -0.49371 -0.47078 Alpha occ. eigenvalues -- -0.45633 -0.44281 -0.42443 -0.41899 -0.40682 Alpha occ. eigenvalues -- -0.38749 -0.38083 -0.35952 -0.35604 -0.34134 Alpha occ. eigenvalues -- -0.33147 -0.32972 -0.31864 -0.28171 -0.19866 Alpha occ. eigenvalues -- -0.17878 Alpha virt. eigenvalues -- -0.01306 0.04331 0.07542 0.10109 0.10281 Alpha virt. eigenvalues -- 0.10684 0.12015 0.12936 0.13691 0.14380 Alpha virt. eigenvalues -- 0.16358 0.16879 0.17818 0.18626 0.19113 Alpha virt. eigenvalues -- 0.19630 0.21500 0.23946 0.24281 0.25219 Alpha virt. eigenvalues -- 0.29071 0.33545 0.34202 0.39198 0.45160 Alpha virt. eigenvalues -- 0.46112 0.48985 0.50417 0.51947 0.52163 Alpha virt. eigenvalues -- 0.53986 0.54137 0.55770 0.56677 0.58046 Alpha virt. eigenvalues -- 0.58373 0.61276 0.64828 0.65788 0.66359 Alpha virt. eigenvalues -- 0.68812 0.69528 0.71554 0.73216 0.75835 Alpha virt. eigenvalues -- 0.76206 0.80915 0.82123 0.82650 0.82968 Alpha virt. eigenvalues -- 0.83701 0.85392 0.86463 0.86971 0.87115 Alpha virt. eigenvalues -- 0.88944 0.90349 0.90712 0.91765 0.93946 Alpha virt. eigenvalues -- 0.94362 0.95222 0.95420 0.97427 1.03037 Alpha virt. eigenvalues -- 1.04357 1.09801 1.11361 1.12131 1.14886 Alpha virt. eigenvalues -- 1.16479 1.18931 1.20507 1.24835 1.30047 Alpha virt. eigenvalues -- 1.34349 1.37981 1.39197 1.40396 1.43677 Alpha virt. eigenvalues -- 1.44843 1.46965 1.52724 1.54381 1.58664 Alpha virt. eigenvalues -- 1.59244 1.65820 1.66221 1.73119 1.73824 Alpha virt. eigenvalues -- 1.75326 1.76379 1.85831 1.86748 1.89515 Alpha virt. eigenvalues -- 1.91263 1.92801 1.93652 1.94589 1.96695 Alpha virt. eigenvalues -- 1.98623 1.99781 2.02681 2.06334 2.07014 Alpha virt. eigenvalues -- 2.08439 2.13400 2.19586 2.20127 2.21301 Alpha virt. eigenvalues -- 2.22546 2.23548 2.27350 2.29041 2.34612 Alpha virt. eigenvalues -- 2.35636 2.40541 2.40754 2.43228 2.46449 Alpha virt. eigenvalues -- 2.48184 2.49098 2.54126 2.60664 2.65255 Alpha virt. eigenvalues -- 2.66303 2.67004 2.69280 2.72221 2.73212 Alpha virt. eigenvalues -- 2.75499 2.85647 2.86530 2.90553 2.96810 Alpha virt. eigenvalues -- 3.13617 3.20088 4.01000 4.08683 4.12936 Alpha virt. eigenvalues -- 4.21743 4.28034 4.35258 4.37107 4.43468 Alpha virt. eigenvalues -- 4.47645 4.60891 4.79585 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16484 -19.16321 -10.28739 -10.22921 -10.22760 1 1 C 1S 0.00000 0.00000 -0.00012 0.96406 -0.23803 2 2S 0.00008 0.00025 -0.00039 0.04812 -0.01264 3 2PX -0.00005 0.00026 0.00002 0.00043 -0.00011 4 2PY 0.00004 0.00014 0.00013 0.00019 0.00030 5 2PZ -0.00003 0.00020 0.00001 0.00086 -0.00023 6 3S -0.00003 -0.00208 0.00073 -0.01622 0.01233 7 3PX 0.00046 -0.00104 0.00068 -0.00025 0.00045 8 3PY -0.00003 -0.00072 -0.00061 0.00230 -0.00462 9 3PZ 0.00041 -0.00086 0.00069 -0.00227 0.00159 10 4XX -0.00004 0.00012 0.00005 -0.00873 0.00194 11 4YY -0.00012 0.00009 -0.00003 -0.00851 0.00175 12 4ZZ -0.00003 0.00008 -0.00004 -0.00879 0.00195 13 4XY 0.00003 0.00009 -0.00004 -0.00003 0.00010 14 4XZ -0.00002 0.00008 0.00016 0.00022 -0.00007 15 4YZ 0.00002 0.00007 0.00000 -0.00005 -0.00004 16 2 C 1S 0.00000 -0.00001 -0.00011 0.23750 0.96414 17 2S 0.00024 0.00007 -0.00038 0.01110 0.04827 18 2PX 0.00025 -0.00005 0.00000 0.00010 0.00045 19 2PY -0.00018 -0.00003 -0.00014 -0.00036 -0.00014 20 2PZ 0.00019 -0.00004 -0.00001 0.00015 0.00087 21 3S -0.00197 0.00007 0.00068 0.00427 -0.01874 22 3PX -0.00098 0.00050 0.00082 0.00049 -0.00052 23 3PY 0.00094 0.00006 0.00066 0.00320 -0.00385 24 3PZ -0.00078 0.00042 0.00071 0.00109 -0.00286 25 4XX 0.00011 -0.00004 0.00005 -0.00236 -0.00867 26 4YY 0.00011 -0.00011 -0.00002 -0.00244 -0.00843 27 4ZZ 0.00006 -0.00004 -0.00004 -0.00237 -0.00876 28 4XY -0.00010 -0.00003 0.00001 -0.00009 0.00007 29 4XZ 0.00007 -0.00002 0.00017 0.00005 0.00025 30 4YZ -0.00007 -0.00003 0.00000 0.00006 0.00005 31 3 O 1S -0.00101 0.99273 -0.00008 -0.00010 0.00010 32 2S 0.00003 0.02575 -0.00007 -0.00013 0.00034 33 2PX 0.00000 -0.00022 -0.00008 0.00008 0.00000 34 2PY 0.00001 -0.00086 0.00000 -0.00002 -0.00006 35 2PZ 0.00002 -0.00018 -0.00006 0.00005 0.00001 36 3S -0.00014 0.01291 0.00167 0.00209 -0.00291 37 3PX 0.00009 -0.00035 0.00056 -0.00055 0.00017 38 3PY -0.00010 -0.00035 0.00011 0.00031 0.00067 39 3PZ 0.00002 -0.00020 0.00044 -0.00010 -0.00006 40 4XX 0.00003 -0.00817 -0.00016 -0.00030 0.00025 41 4YY -0.00003 -0.00825 -0.00054 -0.00020 0.00029 42 4ZZ 0.00003 -0.00817 -0.00005 -0.00025 0.00027 43 4XY -0.00001 0.00001 0.00018 -0.00011 0.00009 44 4XZ -0.00002 -0.00004 -0.00017 -0.00045 0.00016 45 4YZ -0.00001 0.00000 0.00014 -0.00012 0.00008 46 4 H 1S 0.00008 0.00011 0.00005 -0.00032 0.00002 47 2S 0.00015 0.00011 0.00045 0.00143 0.00038 48 5 H 1S 0.00011 0.00008 0.00007 -0.00014 -0.00033 49 2S 0.00012 0.00020 0.00055 0.00110 0.00099 50 6 O 1S 0.99273 0.00102 -0.00009 0.00005 -0.00011 51 2S 0.02574 0.00009 -0.00009 0.00027 -0.00017 52 2PX -0.00018 0.00001 -0.00007 0.00004 0.00006 53 2PY 0.00088 -0.00001 0.00001 0.00005 -0.00001 54 2PZ -0.00009 0.00001 -0.00006 0.00004 0.00003 55 3S 0.01295 -0.00017 0.00175 -0.00188 0.00258 56 3PX -0.00034 0.00009 0.00051 -0.00002 -0.00036 57 3PY 0.00038 0.00008 -0.00019 -0.00076 -0.00003 58 3PZ -0.00016 0.00003 0.00043 -0.00012 0.00006 59 4XX -0.00817 0.00001 -0.00018 0.00009 -0.00033 60 4YY -0.00825 -0.00004 -0.00051 0.00019 -0.00030 61 4ZZ -0.00817 0.00002 -0.00010 0.00013 -0.00025 62 4XY -0.00001 0.00001 -0.00018 -0.00002 0.00020 63 4XZ -0.00004 -0.00002 -0.00019 -0.00008 -0.00046 64 4YZ -0.00001 0.00000 -0.00019 0.00000 0.00016 65 7 C 1S 0.00002 0.00002 0.99307 0.00000 0.00000 66 2S 0.00019 0.00019 0.04852 -0.00048 -0.00028 67 2PX -0.00014 -0.00012 -0.00073 -0.00007 -0.00005 68 2PY -0.00027 0.00029 0.00005 -0.00005 0.00009 69 2PZ -0.00014 -0.00011 -0.00055 -0.00007 -0.00003 70 3S -0.00193 -0.00190 -0.01410 0.00221 0.00133 71 3PX 0.00044 0.00037 0.00082 -0.00099 -0.00055 72 3PY 0.00072 -0.00079 -0.00004 -0.00006 0.00029 73 3PZ 0.00044 0.00036 0.00031 -0.00069 -0.00047 74 4XX 0.00010 0.00009 -0.00870 0.00008 0.00005 75 4YY 0.00029 0.00032 -0.00878 0.00000 0.00000 76 4ZZ 0.00010 0.00007 -0.00871 -0.00002 0.00000 77 4XY 0.00013 -0.00012 0.00000 -0.00001 -0.00001 78 4XZ 0.00008 0.00007 -0.00003 0.00018 0.00011 79 4YZ 0.00013 -0.00010 0.00000 -0.00001 0.00001 80 8 H 1S 0.00012 0.00012 -0.00018 -0.00009 -0.00006 81 2S 0.00005 0.00007 0.00252 0.00004 -0.00001 82 9 H 1S 0.00011 0.00010 -0.00011 -0.00008 -0.00004 83 2S 0.00003 0.00002 0.00279 -0.00014 -0.00004 84 10 C 1S 0.00003 -0.00001 -0.00003 -0.00004 -0.00027 85 2S 0.00009 -0.00004 -0.00005 0.00007 -0.00054 86 2PX 0.00007 -0.00002 -0.00007 -0.00004 -0.00008 87 2PY -0.00002 -0.00001 -0.00001 -0.00006 -0.00002 88 2PZ -0.00003 0.00001 -0.00002 0.00004 0.00022 89 3S -0.00107 0.00048 0.00055 -0.00077 0.00180 90 3PX -0.00004 0.00005 0.00007 -0.00014 0.00055 91 3PY -0.00013 0.00018 -0.00020 -0.00057 0.00113 92 3PZ 0.00040 -0.00015 -0.00003 -0.00008 -0.00040 93 4XX 0.00009 -0.00003 -0.00006 -0.00002 -0.00026 94 4YY 0.00006 -0.00002 -0.00004 -0.00004 -0.00022 95 4ZZ 0.00004 -0.00002 -0.00004 -0.00002 -0.00018 96 4XY 0.00000 0.00001 -0.00002 -0.00001 0.00010 97 4XZ -0.00002 0.00000 0.00001 -0.00003 -0.00003 98 4YZ 0.00001 -0.00001 0.00000 0.00005 0.00001 99 11 C 1S -0.00002 0.00000 0.00002 0.00003 -0.00029 100 2S -0.00014 0.00001 0.00006 0.00011 -0.00072 101 2PX 0.00003 0.00001 0.00003 -0.00002 -0.00016 102 2PY -0.00001 -0.00001 0.00002 0.00003 -0.00014 103 2PZ 0.00002 0.00000 0.00000 0.00001 -0.00001 104 3S 0.00117 -0.00026 -0.00046 -0.00052 0.00254 105 3PX 0.00009 -0.00005 -0.00019 0.00005 0.00088 106 3PY 0.00046 -0.00014 -0.00020 -0.00035 0.00057 107 3PZ -0.00005 -0.00001 -0.00016 -0.00004 0.00002 108 4XX 0.00001 -0.00001 0.00003 0.00005 -0.00015 109 4YY -0.00002 0.00000 0.00003 -0.00001 -0.00032 110 4ZZ -0.00002 0.00001 0.00003 0.00002 -0.00021 111 4XY 0.00000 0.00000 -0.00002 0.00000 0.00012 112 4XZ 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 113 4YZ -0.00002 0.00000 0.00000 0.00002 -0.00002 114 12 C 1S 0.00000 -0.00002 0.00005 -0.00028 0.00014 115 2S 0.00001 -0.00013 0.00014 -0.00080 0.00045 116 2PX 0.00001 0.00005 0.00003 -0.00013 0.00001 117 2PY 0.00001 0.00000 -0.00004 0.00013 -0.00007 118 2PZ 0.00000 0.00002 -0.00001 -0.00001 0.00003 119 3S -0.00030 0.00103 -0.00114 0.00304 -0.00175 120 3PX -0.00007 -0.00014 -0.00033 0.00120 -0.00045 121 3PY 0.00016 -0.00035 0.00054 -0.00064 0.00050 122 3PZ -0.00002 -0.00025 -0.00028 -0.00011 -0.00005 123 4XX -0.00001 0.00003 0.00005 -0.00013 0.00008 124 4YY -0.00001 -0.00001 0.00004 -0.00031 0.00012 125 4ZZ 0.00001 0.00000 0.00005 -0.00020 0.00010 126 4XY 0.00001 0.00001 0.00003 -0.00014 0.00006 127 4XZ -0.00001 0.00001 -0.00003 -0.00011 0.00003 128 4YZ 0.00000 0.00002 0.00000 0.00000 -0.00002 129 13 C 1S -0.00002 0.00002 -0.00006 -0.00025 0.00005 130 2S -0.00006 0.00006 -0.00012 -0.00048 0.00023 131 2PX -0.00002 0.00006 -0.00010 -0.00007 0.00000 132 2PY 0.00000 0.00002 0.00001 0.00002 0.00007 133 2PZ 0.00000 -0.00003 -0.00002 0.00022 -0.00003 134 3S 0.00066 -0.00071 0.00140 0.00109 -0.00114 135 3PX 0.00004 -0.00001 0.00013 0.00028 -0.00019 136 3PY -0.00019 0.00007 0.00026 -0.00094 0.00098 137 3PZ -0.00022 0.00031 -0.00028 -0.00036 0.00012 138 4XX -0.00003 0.00007 -0.00009 -0.00025 0.00006 139 4YY -0.00001 0.00006 -0.00007 -0.00019 0.00003 140 4ZZ -0.00002 0.00003 -0.00005 -0.00018 0.00002 141 4XY -0.00002 0.00000 0.00002 -0.00008 0.00004 142 4XZ 0.00000 -0.00002 0.00003 -0.00005 -0.00001 143 4YZ 0.00001 0.00000 0.00000 -0.00003 -0.00003 144 14 H 1S 0.00005 -0.00001 -0.00002 0.00006 0.00000 145 2S -0.00004 0.00001 -0.00022 -0.00009 -0.00005 146 15 H 1S -0.00001 0.00000 0.00001 0.00000 -0.00005 147 2S 0.00007 -0.00003 -0.00007 -0.00014 -0.00023 148 16 H 1S 0.00000 0.00001 0.00002 -0.00011 0.00005 149 2S -0.00003 0.00003 -0.00012 -0.00030 0.00008 150 17 H 1S -0.00002 0.00005 -0.00004 0.00004 0.00005 151 2S 0.00001 -0.00005 -0.00031 -0.00009 -0.00006 152 18 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00002 153 2S -0.00004 0.00011 -0.00006 -0.00009 0.00005 154 2PX -0.00001 0.00000 -0.00001 -0.00017 0.00004 155 2PY -0.00001 -0.00001 0.00003 0.00004 0.00001 156 2PZ 0.00000 -0.00002 0.00001 0.00005 0.00003 157 3S 0.00035 -0.00083 0.00024 -0.00018 0.00011 158 3PX 0.00015 -0.00039 0.00017 0.00036 -0.00014 159 3PY -0.00017 0.00009 -0.00023 0.00007 0.00004 160 3PZ -0.00001 -0.00019 0.00007 -0.00047 0.00017 161 4XX -0.00001 0.00001 -0.00001 -0.00007 0.00003 162 4YY 0.00000 0.00002 -0.00002 -0.00006 0.00001 163 4ZZ -0.00001 0.00002 -0.00002 -0.00001 0.00001 164 4XY -0.00001 0.00000 -0.00001 0.00002 0.00003 165 4XZ 0.00000 -0.00002 0.00002 -0.00001 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-0.000005 -0.036450 0.362441 0.000097 16 H -0.000062 0.000000 -0.000009 0.006136 0.000135 0.362435 17 H -0.000320 0.000006 0.001282 -0.050636 0.006222 -0.049502 18 C -0.000015 0.000002 -0.000020 -0.030514 -0.032968 0.368642 19 H -0.000012 0.000000 -0.000003 0.000967 0.002302 -0.038274 20 H 0.000000 0.000000 0.000001 0.002036 0.001659 -0.033376 21 C -0.000024 0.000000 0.000005 -0.023782 0.373891 -0.030723 22 H -0.000008 0.000000 -0.000002 0.001946 -0.038827 0.001613 23 H 0.000000 0.000000 0.000001 -0.004826 -0.034424 0.002468 13 14 15 16 17 18 1 C -0.018656 0.000421 0.000453 -0.005865 -0.000322 -0.014618 2 C -0.027685 -0.000270 -0.003745 0.000957 0.000408 -0.005995 3 O 0.002638 -0.000053 -0.000003 0.000849 0.000796 0.000421 4 H -0.001970 0.000004 -0.000013 -0.000897 -0.000106 -0.001653 5 H 0.000898 -0.000110 0.000366 -0.000020 0.000002 -0.000403 6 O 0.002686 0.000427 0.000326 -0.000007 -0.000071 0.000152 7 C 0.001203 -0.000151 -0.000017 -0.000062 -0.000320 -0.000015 8 H 0.000321 -0.000003 0.000000 0.000000 0.000006 0.000002 9 H -0.000986 0.000844 -0.000005 -0.000009 0.001282 -0.000020 10 C 0.462859 0.364958 -0.036450 0.006136 -0.050636 -0.030514 11 C -0.034020 -0.049208 0.362441 0.000135 0.006222 -0.032968 12 C 0.629718 0.006332 0.000097 0.362435 -0.049502 0.368642 13 C 4.859783 -0.050944 0.006096 -0.035870 0.365839 -0.024297 14 H -0.050944 0.615379 -0.007970 -0.000153 -0.006618 -0.000117 15 H 0.006096 -0.007970 0.608593 0.000006 -0.000156 0.005064 16 H -0.035870 -0.000153 0.000006 0.605369 -0.007837 -0.057706 17 H 0.365839 -0.006618 -0.000156 -0.007837 0.614561 0.005975 18 C -0.024297 -0.000117 0.005064 -0.057706 0.005975 5.086757 19 H 0.002671 0.000013 -0.000164 -0.001846 -0.000169 0.358854 20 H -0.006020 0.000008 -0.000129 0.000004 -0.000129 0.364977 21 C -0.032660 0.006118 -0.058278 0.005024 -0.000088 0.329959 22 H 0.001191 -0.000180 -0.001394 -0.000176 0.000015 -0.030966 23 H 0.001628 -0.000131 -0.000297 -0.000126 0.000010 -0.034431 19 20 21 22 23 1 C -0.003879 0.001507 -0.004295 -0.000432 0.000347 2 C -0.000406 0.000338 -0.008233 -0.004002 0.001185 3 O 0.000164 -0.000026 0.000063 -0.000006 -0.000001 4 H 0.007672 -0.000182 -0.000761 -0.000513 0.000017 5 H -0.000366 0.000017 -0.001806 0.007044 -0.000132 6 O -0.000002 -0.000001 0.000037 0.000162 -0.000018 7 C -0.000012 0.000000 -0.000024 -0.000008 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H -0.000003 0.000001 0.000005 -0.000002 0.000001 10 C 0.000967 0.002036 -0.023782 0.001946 -0.004826 11 C 0.002302 0.001659 0.373891 -0.038827 -0.034424 12 C -0.038274 -0.033376 -0.030723 0.001613 0.002468 13 C 0.002671 -0.006020 -0.032660 0.001191 0.001628 14 H 0.000013 0.000008 0.006118 -0.000180 -0.000131 15 H -0.000164 -0.000129 -0.058278 -0.001394 -0.000297 16 H -0.001846 0.000004 0.005024 -0.000176 -0.000126 17 H -0.000169 -0.000129 -0.000088 0.000015 0.000010 18 C 0.358854 0.364977 0.329959 -0.030966 -0.034431 19 H 0.621792 -0.041226 -0.031270 -0.012474 0.004541 20 H -0.041226 0.600624 -0.033952 0.005020 -0.011825 21 C -0.031270 -0.033952 5.080097 0.357389 0.366806 22 H -0.012474 0.005020 0.357389 0.624345 -0.042036 23 H 0.004541 -0.011825 0.366806 -0.042036 0.601808 Mulliken charges: 1 1 C 0.079070 2 C 0.090673 3 O -0.500873 4 H 0.164638 5 H 0.162258 6 O -0.497983 7 C 0.209327 8 H 0.150720 9 H 0.148592 10 C -0.097668 11 C -0.141340 12 C -0.142972 13 C -0.104425 14 H 0.121404 15 H 0.125180 16 H 0.129658 17 H 0.120838 18 C -0.287099 19 H 0.131114 20 H 0.150675 21 C -0.293515 22 H 0.132293 23 H 0.149436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243708 2 C 0.252931 3 O -0.500873 6 O -0.497983 7 C 0.508640 10 C 0.023735 11 C -0.016161 12 C -0.013314 13 C 0.016413 18 C -0.005310 21 C -0.011787 APT charges: 1 1 C -0.333181 2 C -0.327958 3 O -0.330564 4 H 0.458605 5 H 0.449236 6 O -0.321547 7 C -0.525368 8 H 0.639885 9 H 0.301838 10 C -0.513277 11 C -0.472203 12 C -0.464970 13 C -0.518874 14 H 0.475220 15 H 0.487736 16 H 0.468824 17 H 0.462067 18 C -0.940621 19 H 0.391243 20 H 0.582882 21 C -0.938742 22 H 0.373537 23 H 0.596230 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.125424 2 C 0.121278 3 O -0.330564 6 O -0.321547 7 C 0.416355 10 C -0.038057 11 C 0.015534 12 C 0.003854 13 C -0.056807 18 C 0.033504 21 C 0.031025 Electronic spatial extent (au): = 1476.0885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7229 Y= 0.0742 Z= -0.5187 Tot= 0.8928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0324 YY= -65.8074 ZZ= -63.2812 XY= -0.2744 XZ= 4.8569 YZ= -0.3826 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3413 YY= -1.4337 ZZ= 1.0924 XY= -0.2744 XZ= 4.8569 YZ= -0.3826 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.1495 YYY= 0.8820 ZZZ= -0.4111 XYY= -5.1748 XXY= -0.8395 XXZ= 1.9413 XZZ= 9.7381 YZZ= -0.8368 YYZ= -4.0956 XYZ= -0.9637 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.8865 YYYY= -459.9549 ZZZZ= -380.1063 XXXY= -4.3302 XXXZ= 16.2422 YYYX= 1.5521 YYYZ= -0.6059 ZZZX= 14.3432 ZZZY= -0.1047 XXYY= -280.6640 XXZZ= -254.7207 YYZZ= -136.5326 XXYZ= 0.1229 YYXZ= 4.0414 ZZXY= 0.0326 N-N= 6.482788975410D+02 E-N=-2.461738811676D+03 KE= 4.958853598896D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.164837 29.027374 2 O -19.163212 29.027397 3 O -10.287386 15.889791 4 O -10.229209 15.881917 5 O -10.227596 15.887365 6 O -10.190473 15.882551 7 O -10.190255 15.888673 8 O -10.183619 15.884703 9 O -10.182193 15.883721 10 O -10.172209 15.881259 11 O -10.169922 15.882393 12 O -1.081225 2.286645 13 O -0.991586 2.774017 14 O -0.833874 1.404588 15 O -0.756948 1.729210 16 O -0.738792 1.477926 17 O -0.738299 1.542822 18 O -0.638191 1.910367 19 O -0.614324 1.444926 20 O -0.605065 1.697533 21 O -0.587107 1.390319 22 O -0.528880 1.249829 23 O -0.500446 1.038861 24 O -0.493710 1.128797 25 O -0.470780 1.333825 26 O -0.456326 1.034101 27 O -0.442806 1.603930 28 O -0.424427 1.602310 29 O -0.418987 1.477388 30 O -0.406823 1.229290 31 O -0.387491 1.422114 32 O -0.380834 1.766806 33 O -0.359521 1.211914 34 O -0.356045 1.243607 35 O -0.341340 2.463994 36 O -0.331468 2.014584 37 O -0.329717 1.495971 38 O -0.318643 1.367505 39 O -0.281714 1.385206 40 O -0.198655 1.362176 41 O -0.178784 1.834975 42 V -0.013055 1.362112 43 V 0.043312 1.594262 44 V 0.075425 0.913486 45 V 0.101094 1.497218 46 V 0.102812 1.333277 47 V 0.106844 0.957909 48 V 0.120155 1.702972 49 V 0.129360 1.346572 50 V 0.136909 1.101473 51 V 0.143798 1.460525 52 V 0.163576 1.417656 53 V 0.168788 1.315891 54 V 0.178182 2.276415 55 V 0.186259 1.370143 56 V 0.191133 1.239258 57 V 0.196296 1.234483 58 V 0.215000 1.567931 59 V 0.239457 1.461147 60 V 0.242814 1.341910 61 V 0.252188 1.374116 62 V 0.290709 1.657526 63 V 0.335446 2.032559 64 V 0.342022 1.471865 65 V 0.391978 2.287278 66 V 0.451604 2.068556 67 V 0.461117 1.787808 68 V 0.489848 1.592925 69 V 0.504171 2.262736 70 V 0.519473 1.988688 71 V 0.521626 1.928467 72 V 0.539862 2.492286 73 V 0.541369 1.992432 74 V 0.557696 2.052779 75 V 0.566774 1.867121 76 V 0.580464 2.184020 77 V 0.583732 2.048148 78 V 0.612762 2.113254 79 V 0.648277 2.430850 80 V 0.657878 2.372969 81 V 0.663595 2.401515 82 V 0.688120 2.060763 83 V 0.695275 2.464314 84 V 0.715542 2.371153 85 V 0.732157 2.427348 86 V 0.758346 2.439459 87 V 0.762056 2.277855 88 V 0.809152 2.637477 89 V 0.821226 2.510621 90 V 0.826503 2.545633 91 V 0.829678 2.558145 92 V 0.837014 2.569180 93 V 0.853920 2.763985 94 V 0.864633 2.632488 95 V 0.869713 2.479751 96 V 0.871150 2.741254 97 V 0.889435 2.534998 98 V 0.903491 2.698732 99 V 0.907123 2.640802 100 V 0.917647 2.615502 101 V 0.939460 2.562413 102 V 0.943615 2.573670 103 V 0.952217 2.707373 104 V 0.954199 2.516102 105 V 0.974273 2.546497 106 V 1.030368 2.776741 107 V 1.043568 2.982074 108 V 1.098008 2.430663 109 V 1.113613 2.659781 110 V 1.121314 2.968570 111 V 1.148864 2.620120 112 V 1.164793 2.394116 113 V 1.189312 2.554912 114 V 1.205065 2.528861 115 V 1.248351 2.522511 116 V 1.300467 2.752834 117 V 1.343487 2.552089 118 V 1.379806 2.554335 119 V 1.391972 2.636045 120 V 1.403959 2.706335 121 V 1.436773 2.590350 122 V 1.448432 2.656106 123 V 1.469646 2.666544 124 V 1.527239 2.722324 125 V 1.543809 2.784046 126 V 1.586643 2.750532 127 V 1.592440 2.757205 128 V 1.658204 2.875976 129 V 1.662209 2.877654 130 V 1.731187 2.970575 131 V 1.738236 2.946413 132 V 1.753263 2.952307 133 V 1.763786 2.904574 134 V 1.858308 3.162675 135 V 1.867485 3.108195 136 V 1.895151 3.290024 137 V 1.912629 3.611337 138 V 1.928009 3.448064 139 V 1.936524 3.643809 140 V 1.945885 3.439608 141 V 1.966953 3.434019 142 V 1.986230 3.430850 143 V 1.997814 3.400674 144 V 2.026811 3.390222 145 V 2.063336 3.669553 146 V 2.070138 3.540875 147 V 2.084386 3.595547 148 V 2.134004 3.582865 149 V 2.195861 3.586178 150 V 2.201272 3.480937 151 V 2.213011 3.501696 152 V 2.225459 3.596263 153 V 2.235479 3.577705 154 V 2.273502 3.640122 155 V 2.290407 3.723283 156 V 2.346117 3.609987 157 V 2.356355 3.751245 158 V 2.405412 3.762396 159 V 2.407537 3.701606 160 V 2.432281 3.863153 161 V 2.464491 3.867023 162 V 2.481839 3.939704 163 V 2.490983 3.905103 164 V 2.541258 3.836461 165 V 2.606642 4.329391 166 V 2.652552 4.238015 167 V 2.663028 4.225398 168 V 2.670044 4.477973 169 V 2.692801 4.353600 170 V 2.722206 4.428418 171 V 2.732118 4.257453 172 V 2.754993 4.335566 173 V 2.856472 4.623484 174 V 2.865304 4.613888 175 V 2.905526 4.661965 176 V 2.968095 4.829297 177 V 3.136172 4.874816 178 V 3.200876 4.959324 179 V 4.010002 10.809503 180 V 4.086834 10.697726 181 V 4.129365 10.141676 182 V 4.217428 10.274945 183 V 4.280338 10.313253 184 V 4.352579 10.309641 185 V 4.371074 10.457624 186 V 4.434677 10.371795 187 V 4.476449 10.470137 188 V 4.608911 10.686704 189 V 4.795849 11.191662 Total kinetic energy from orbitals= 4.958853598896D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 139.865 1.926 177.125 9.731 1.311 151.323 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 0.026748795 -0.010764816 0.000576104 2 6 0.025765780 0.007811803 0.002212146 3 8 0.001183230 -0.015869800 0.000501859 4 1 -0.002567422 -0.001856241 -0.009523878 5 1 -0.002679928 0.002396829 -0.009277287 6 8 -0.000010638 0.015836892 0.003166562 7 6 -0.025321947 0.002301124 -0.022503371 8 1 0.000914090 -0.000478396 0.007604998 9 1 0.008750479 -0.000099170 -0.001742483 10 6 -0.003196737 0.012650880 0.010779569 11 6 -0.006794014 -0.007485338 0.001526081 12 6 -0.008032977 0.007806736 0.005209542 13 6 -0.006904520 -0.012149812 0.010799455 14 1 0.000379952 -0.002281797 -0.002475494 15 1 0.000540609 -0.000533925 0.003433868 16 1 0.000101293 -0.000545125 0.003799580 17 1 0.000858469 0.002436268 -0.001952949 18 6 -0.010863001 0.008135208 -0.001975980 19 1 -0.001150856 -0.000225830 0.005474621 20 1 0.007068861 -0.001710928 -0.003288666 21 6 -0.010085599 -0.006119030 -0.004885361 22 1 -0.001924087 -0.000733310 0.005279234 23 1 0.007220167 0.001477779 -0.002738151 ------------------------------------------------------------------- Cartesian Forces: Max 0.026748795 RMS 0.008522506 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030830946 RMS 0.006890857 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 --- -0.00344 -0.00148 0.00122 0.00260 0.00546 Eigenvalues --- 0.00639 0.00988 0.01140 0.01334 0.01547 Eigenvalues --- 0.01655 0.01993 0.02064 0.02472 0.02810 Eigenvalues --- 0.03183 0.03261 0.03729 0.04005 0.04161 Eigenvalues --- 0.04759 0.06044 0.06616 0.07024 0.07139 Eigenvalues --- 0.07850 0.08276 0.09118 0.10369 0.10516 Eigenvalues --- 0.10930 0.11173 0.11318 0.12231 0.12618 Eigenvalues --- 0.16059 0.18176 0.19839 0.22372 0.23810 Eigenvalues --- 0.23987 0.24512 0.26136 0.26771 0.27450 Eigenvalues --- 0.28463 0.29409 0.29984 0.31123 0.32652 Eigenvalues --- 0.33525 0.34060 0.35174 0.35369 0.35567 Eigenvalues --- 0.35919 0.36316 0.38610 0.39439 0.40174 Eigenvalues --- 0.47832 0.53261 0.55226 Eigenvectors required to have negative eigenvalues: D4 D1 R7 D48 D40 1 -0.28942 0.27839 -0.26148 0.22291 0.21527 D38 D31 D54 D11 D39 1 0.21322 -0.20963 -0.20418 -0.20296 0.20126 RFO step: Lambda0=1.441005258D-02 Lambda=-2.65674026D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.11220448 RMS(Int)= 0.01683803 Iteration 2 RMS(Cart)= 0.02210734 RMS(Int)= 0.00371158 Iteration 3 RMS(Cart)= 0.00063952 RMS(Int)= 0.00368290 Iteration 4 RMS(Cart)= 0.00000350 RMS(Int)= 0.00368290 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00368290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55945 -0.01304 0.00000 0.00851 0.01067 2.57012 R2 2.66486 -0.01082 0.00000 -0.02573 -0.02522 2.63964 R3 2.01934 0.00488 0.00000 0.01183 0.01369 2.03303 R4 2.01687 0.00893 0.00000 0.01261 0.01214 2.02901 R5 2.65993 -0.01097 0.00000 -0.02876 -0.02845 2.63148 R6 2.75064 -0.01595 0.00000 -0.05283 -0.05373 2.69691 R7 4.46728 0.03083 0.00000 -0.06223 -0.06224 4.40504 R8 4.20095 -0.00102 0.00000 0.04615 0.04563 4.24658 R9 4.16935 0.01217 0.00000 0.09733 0.09727 4.26662 R10 2.75173 -0.01487 0.00000 -0.05273 -0.05378 2.69796 R11 2.07315 -0.00144 0.00000 0.00194 0.00194 2.07509 R12 2.07425 -0.00305 0.00000 -0.00045 -0.00045 2.07380 R13 2.54610 0.00593 0.00000 0.02878 0.02810 2.57420 R14 2.75024 -0.00643 0.00000 -0.04093 -0.03983 2.71041 R15 2.05464 -0.00031 0.00000 0.00141 0.00141 2.05605 R16 2.05872 0.00001 0.00000 -0.00180 -0.00180 2.05693 R17 2.84063 0.00500 0.00000 0.01233 0.01003 2.85065 R18 2.54939 0.00779 0.00000 0.03384 0.03550 2.58490 R19 2.05956 -0.00063 0.00000 -0.00148 -0.00148 2.05809 R20 2.84387 0.00116 0.00000 0.01251 0.01495 2.85881 R21 2.05371 -0.00010 0.00000 0.00073 0.00073 2.05444 R22 2.09131 -0.00782 0.00000 -0.01030 -0.01250 2.07881 R23 2.10321 -0.00786 0.00000 -0.02489 -0.02489 2.07832 R24 2.91356 0.00650 0.00000 0.02491 0.02266 2.93622 R25 2.09270 0.00376 0.00000 -0.01284 -0.01166 2.08104 R26 2.10217 -0.00769 0.00000 -0.02067 -0.02067 2.08150 A1 1.92310 0.00192 0.00000 -0.01527 -0.01693 1.90617 A2 2.38097 -0.00764 0.00000 -0.02429 -0.03100 2.34997 A3 1.95668 0.00520 0.00000 0.00000 -0.00907 1.94761 A4 2.39020 -0.00389 0.00000 -0.03928 -0.04975 2.34045 A5 1.92607 -0.00109 0.00000 -0.00523 -0.00649 1.91958 A6 1.95882 0.00548 0.00000 0.02094 0.01570 1.97453 A7 1.85805 -0.00301 0.00000 0.00352 0.00476 1.86281 A8 1.36479 0.02958 0.00000 -0.03080 -0.03296 1.33184 A9 1.94803 0.01749 0.00000 -0.11280 -0.11602 1.83201 A10 0.97980 -0.00575 0.00000 0.00748 0.00783 0.98764 A11 1.95085 0.00256 0.00000 0.01436 -0.00625 1.94460 A12 1.85858 -0.00148 0.00000 -0.00100 -0.00035 1.85823 A13 1.85619 0.00374 0.00000 0.01359 0.01228 1.86847 A14 1.88946 0.00152 0.00000 0.01911 0.01863 1.90809 A15 1.89508 0.00110 0.00000 0.01751 0.01780 1.91288 A16 1.89068 0.00146 0.00000 0.01638 0.01611 1.90679 A17 1.89247 0.00108 0.00000 0.01773 0.01777 1.91025 A18 2.03234 -0.00789 0.00000 -0.07710 -0.07703 1.95531 A19 2.09075 -0.00021 0.00000 -0.00806 -0.01419 2.07656 A20 2.12959 -0.00327 0.00000 -0.02437 -0.02281 2.10678 A21 2.05275 0.00284 0.00000 0.02215 0.02351 2.07626 A22 2.11804 -0.00251 0.00000 -0.01363 -0.01319 2.10485 A23 2.15082 -0.00047 0.00000 -0.02841 -0.03743 2.11339 A24 2.00392 0.00302 0.00000 0.02227 0.02116 2.02508 A25 2.04779 0.00914 0.00000 0.12666 0.12894 2.17673 A26 1.36915 0.00080 0.00000 -0.02686 -0.02430 1.34486 A27 1.44640 -0.00535 0.00000 0.04262 0.03842 1.48482 A28 2.11810 -0.00175 0.00000 -0.02213 -0.02452 2.09358 A29 2.13827 -0.00043 0.00000 -0.02265 -0.02994 2.10833 A30 2.00835 0.00126 0.00000 0.01507 0.01290 2.02125 A31 2.08630 0.00154 0.00000 -0.01174 -0.01638 2.06992 A32 2.05493 0.00190 0.00000 0.02113 0.02009 2.07502 A33 2.13019 -0.00350 0.00000 -0.02386 -0.02322 2.10697 A34 1.93439 -0.00102 0.00000 0.00905 0.01035 1.94474 A35 1.86704 0.00002 0.00000 0.00579 0.00678 1.87382 A36 1.99812 -0.00188 0.00000 -0.01553 -0.01910 1.97902 A37 1.83539 -0.00308 0.00000 0.00798 0.00844 1.84383 A38 1.91885 0.00312 0.00000 -0.00593 -0.00707 1.91178 A39 1.90191 0.00270 0.00000 0.00089 0.00307 1.90497 A40 1.73486 0.01020 0.00000 0.01487 0.01010 1.74496 A41 1.99788 -0.00054 0.00000 -0.01475 -0.02187 1.97601 A42 1.92731 0.01144 0.00000 0.01467 0.01811 1.94542 A43 1.87458 -0.00551 0.00000 -0.00677 -0.00675 1.86783 A44 1.91973 -0.00987 0.00000 -0.00047 -0.00078 1.91895 A45 1.90167 0.00397 0.00000 0.00300 0.00670 1.90838 A46 1.83478 0.00069 0.00000 0.00576 0.00656 1.84135 A47 1.76685 0.03003 0.00000 0.02737 0.01493 1.78178 D1 -2.96867 -0.00493 0.00000 0.20211 0.19325 -2.77542 D2 0.01990 0.00030 0.00000 -0.01686 -0.01780 0.00210 D3 -0.08064 -0.00671 0.00000 -0.01762 -0.02245 -0.10309 D4 2.90793 -0.00149 0.00000 -0.23659 -0.23350 2.67443 D5 -0.05708 0.00046 0.00000 -0.02450 -0.02365 -0.08074 D6 -3.01092 0.00369 0.00000 0.14145 0.14193 -2.86898 D7 1.75143 -0.00347 0.00000 0.08842 0.07893 1.83035 D8 0.94914 -0.00666 0.00000 0.02612 0.02036 0.96950 D9 -1.64712 -0.00565 0.00000 -0.13586 -0.14128 -1.78840 D10 -2.44940 -0.00884 0.00000 -0.19815 -0.19985 -2.64925 D11 -0.80365 0.00445 0.00000 -0.29107 -0.28609 -1.08973 D12 2.49295 -0.00043 0.00000 -0.06758 -0.06864 2.42431 D13 0.02580 -0.00090 0.00000 0.05080 0.05148 0.07727 D14 3.05474 0.00221 0.00000 -0.11555 -0.11767 2.93707 D15 0.07055 -0.00089 0.00000 0.05530 0.05566 0.12621 D16 2.09905 0.00347 0.00000 0.09064 0.09072 2.18977 D17 -1.96279 -0.00464 0.00000 0.01887 0.01875 -1.94405 D18 0.22431 -0.00114 0.00000 0.10107 0.10447 0.32878 D19 2.30976 -0.00220 0.00000 0.07055 0.07232 2.38208 D20 -1.92303 0.00050 0.00000 0.08043 0.07997 -1.84306 D21 2.43036 -0.00116 0.00000 -0.03444 -0.03111 2.39925 D22 -1.76736 -0.00223 0.00000 -0.06496 -0.06326 -1.83063 D23 0.28303 0.00048 0.00000 -0.05508 -0.05561 0.22742 D24 0.61933 0.01815 0.00000 0.14905 0.14329 0.76262 D25 -0.39190 -0.00281 0.00000 0.07119 0.07286 -0.31905 D26 -0.73745 0.00975 0.00000 0.34989 0.35095 -0.38650 D27 -0.05926 0.00096 0.00000 -0.06446 -0.06536 -0.12462 D28 -2.08694 -0.00343 0.00000 -0.10166 -0.10208 -2.18902 D29 1.97583 0.00472 0.00000 -0.02824 -0.02848 1.94735 D30 2.97077 -0.00452 0.00000 -0.03202 -0.03495 2.93582 D31 -0.33337 -0.00393 0.00000 -0.18346 -0.18383 -0.51721 D32 -0.01491 0.00013 0.00000 0.04477 0.04320 0.02829 D33 2.96413 0.00072 0.00000 -0.10667 -0.10569 2.85844 D34 -0.00339 0.00363 0.00000 -0.04876 -0.04734 -0.05073 D35 -2.98421 0.00442 0.00000 0.05148 0.05586 -2.92835 D36 2.98906 -0.00134 0.00000 -0.12619 -0.12812 2.86094 D37 0.00824 -0.00055 0.00000 -0.02595 -0.02492 -0.01668 D38 0.28063 -0.00094 0.00000 0.25792 0.25761 0.53824 D39 2.45833 -0.00529 0.00000 0.25785 0.25423 2.71255 D40 -1.83319 -0.00166 0.00000 0.26843 0.26755 -1.56564 D41 -3.01382 -0.00083 0.00000 0.11279 0.11255 -2.90127 D42 -0.83612 -0.00518 0.00000 0.11273 0.10917 -0.72695 D43 1.15555 -0.00155 0.00000 0.12330 0.12249 1.27804 D44 -1.35663 0.00288 0.00000 0.05304 0.05701 -1.29962 D45 1.61701 0.00260 0.00000 -0.04734 -0.04400 1.57300 D46 -2.97838 -0.00301 0.00000 0.01930 0.02314 -2.95524 D47 -0.00474 -0.00330 0.00000 -0.08109 -0.07788 -0.08262 D48 0.37869 0.00213 0.00000 0.18872 0.18816 0.56685 D49 -2.93086 0.00184 0.00000 0.08834 0.08715 -2.84371 D50 -0.52176 -0.00051 0.00000 0.09486 0.09602 -0.42574 D51 -2.51358 0.00364 0.00000 0.07764 0.07677 -2.43681 D52 1.66074 0.00139 0.00000 0.08213 0.08007 1.74080 D53 -2.58070 -0.00791 0.00000 -0.08087 -0.07710 -2.65780 D54 1.71067 -0.00376 0.00000 -0.09809 -0.09635 1.61432 D55 -0.39820 -0.00601 0.00000 -0.09361 -0.09306 -0.49125 D56 0.76386 -0.00274 0.00000 0.08265 0.08546 0.84932 D57 -1.22796 0.00141 0.00000 0.06544 0.06621 -1.16175 D58 2.94636 -0.00084 0.00000 0.06992 0.06950 3.01586 D59 0.56222 0.00570 0.00000 -0.11475 -0.11399 0.44824 D60 2.57387 0.00354 0.00000 -0.09925 -0.09615 2.47773 D61 -1.66434 0.00656 0.00000 -0.09674 -0.09144 -1.75578 D62 0.07162 0.00555 0.00000 -0.11641 -0.11474 -0.04312 D63 -2.11008 -0.00135 0.00000 -0.12439 -0.12165 -2.23173 D64 2.17045 0.00100 0.00000 -0.13269 -0.13287 2.03758 D65 2.26229 0.00528 0.00000 -0.12108 -0.12105 2.14124 D66 0.08058 -0.00161 0.00000 -0.12906 -0.12796 -0.04738 D67 -1.92208 0.00073 0.00000 -0.13737 -0.13917 -2.06125 D68 -2.01787 0.00481 0.00000 -0.11428 -0.11312 -2.13099 D69 2.08361 -0.00208 0.00000 -0.12226 -0.12003 1.96358 D70 0.08096 0.00026 0.00000 -0.13056 -0.13125 -0.05029 D71 -0.57946 -0.00879 0.00000 -0.11629 -0.11920 -0.69866 D72 1.64217 -0.00837 0.00000 -0.12494 -0.13485 1.50732 D73 -2.59622 -0.00818 0.00000 -0.11851 -0.12374 -2.71996 Item Value Threshold Converged? Maximum Force 0.030831 0.000450 NO RMS Force 0.006891 0.000300 NO Maximum Displacement 0.571147 0.001800 NO RMS Displacement 0.128211 0.001200 NO Predicted change in Energy=-3.606521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767282 0.770745 -0.852951 2 6 0 0.742228 -0.568835 -1.086687 3 8 0 1.894909 1.083310 -0.090119 4 1 0 0.385032 1.635104 -1.366939 5 1 0 0.263611 -1.190592 -1.819620 6 8 0 1.842387 -1.177096 -0.487709 7 6 0 2.525003 -0.154468 0.237953 8 1 0 3.575200 -0.123472 -0.081309 9 1 0 2.427461 -0.343209 1.314601 10 6 0 -0.821407 -0.781263 1.480525 11 6 0 -1.176496 -1.370198 0.304654 12 6 0 -1.072424 1.374474 0.433525 13 6 0 -0.796359 0.650557 1.560820 14 1 0 -0.355667 -1.361659 2.274251 15 1 0 -1.023559 -2.436845 0.150840 16 1 0 -0.891981 2.448420 0.419175 17 1 0 -0.326119 1.120225 2.421172 18 6 0 -2.048562 0.856746 -0.599788 19 1 0 -1.815324 1.244237 -1.602574 20 1 0 -3.039144 1.262797 -0.347947 21 6 0 -2.130755 -0.694108 -0.648167 22 1 0 -1.985313 -1.045990 -1.681489 23 1 0 -3.146781 -1.014492 -0.368339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360050 0.000000 3 O 1.396837 2.247533 0.000000 4 H 1.075832 2.250217 2.052919 0.000000 5 H 2.243875 1.073707 3.289823 2.864301 0.000000 6 O 2.254626 1.392518 2.295707 3.287157 2.065600 7 C 2.266203 2.259349 1.427146 3.218342 3.228166 8 H 3.046221 3.038892 2.068763 3.862980 3.889357 9 H 2.948791 2.942295 2.071667 3.908439 3.901749 10 C 3.221454 3.013413 3.649921 3.924586 3.497966 11 C 3.114797 2.501902 3.950833 3.776828 2.572684 12 C 2.324656 3.062753 3.027218 2.331046 3.666226 13 C 2.878491 3.295977 3.186817 3.307082 3.992586 14 H 3.948108 3.623514 4.078384 4.773624 4.143977 15 H 3.808325 2.852883 4.578975 4.568211 2.663206 16 H 2.680680 3.747277 3.144783 2.341462 4.426059 17 H 3.469516 4.037247 3.352747 3.888524 4.865385 18 C 2.828509 3.171413 3.982720 2.667722 3.320500 19 H 2.730565 3.177175 4.009894 2.247191 3.208967 20 H 3.871178 4.266074 4.944044 3.591926 4.369568 21 C 3.253667 2.908956 4.435832 3.503005 2.711418 22 H 3.400556 2.832127 4.703456 3.592456 2.257797 23 H 4.329181 3.979827 5.467798 4.526727 3.710525 6 7 8 9 10 6 O 0.000000 7 C 1.427697 0.000000 8 H 2.068315 1.098091 0.000000 9 H 2.070265 1.097409 1.820481 0.000000 10 C 3.335630 3.624268 4.711918 3.282464 0.000000 11 C 3.127105 3.896607 4.927668 3.881135 1.362207 12 C 3.981872 3.913744 4.910123 3.996990 2.409651 13 C 3.807856 3.664627 4.733523 3.382486 1.434288 14 H 3.534675 3.728550 4.746946 3.115121 1.088014 15 H 3.195052 4.220086 5.153075 4.200856 2.133045 16 H 4.630721 4.299261 5.178882 4.428733 3.400337 17 H 4.294379 3.810536 4.798905 3.308828 2.178482 18 C 4.391874 4.758346 5.732046 5.013936 2.918336 19 H 4.525995 4.917556 5.765642 5.388054 3.820474 20 H 5.459117 5.771625 6.763312 5.935242 3.527017 21 C 4.005607 4.769959 5.762368 4.975231 2.500664 22 H 4.011681 4.982170 5.859260 5.379873 3.379806 23 H 4.993244 5.768567 6.786850 5.861321 2.979943 11 12 13 14 15 11 C 0.000000 12 C 2.749666 0.000000 13 C 2.409545 1.367868 0.000000 14 H 2.133811 3.374676 2.179955 0.000000 15 H 1.088478 3.822100 3.401722 2.472039 0.000000 16 H 3.830914 1.089094 2.131856 4.271492 4.894397 17 H 3.377129 2.138306 1.087161 2.486405 4.277099 18 C 2.556910 1.512819 2.505744 4.005910 3.530129 19 H 3.298619 2.171304 3.376064 4.893982 4.153518 20 H 3.290594 2.119235 3.008042 4.578727 4.242490 21 C 1.508501 2.563035 2.910045 3.483833 2.213917 22 H 2.168884 3.341451 3.847655 4.289903 2.493367 23 H 2.112218 3.263908 3.466775 3.859290 2.607816 16 17 18 19 20 16 H 0.000000 17 H 2.468257 0.000000 18 C 2.215714 3.487467 0.000000 19 H 2.527862 4.292277 1.100058 0.000000 20 H 2.569919 3.879285 1.099797 1.752760 0.000000 21 C 3.542493 3.996168 1.553783 2.183476 2.178251 22 H 4.221263 4.927194 2.189630 2.297882 2.866948 23 H 4.206668 4.504944 2.182014 2.897924 2.279922 21 22 23 21 C 0.000000 22 H 1.101240 0.000000 23 H 1.101480 1.753386 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 0.798323 0.664788 -0.909448 2 6 0 0.825450 -0.694645 -0.940116 3 8 0 1.866764 1.128656 -0.138465 4 1 0 0.424987 1.428531 -1.568791 5 1 0 0.411268 -1.435592 -1.597609 6 8 0 1.902514 -1.166102 -0.193947 7 6 0 2.509453 -0.022526 0.407863 8 1 0 3.576308 -0.000387 0.148761 9 1 0 2.349979 -0.052860 1.493200 10 6 0 -0.889372 -0.581449 1.535208 11 6 0 -1.153489 -1.351128 0.442760 12 6 0 -1.134526 1.384221 0.163181 13 6 0 -0.909473 0.846363 1.400567 14 1 0 -0.458212 -1.019960 2.432751 15 1 0 -0.961434 -2.422387 0.460203 16 1 0 -0.983657 2.450080 -0.002073 17 1 0 -0.507376 1.455614 2.206203 18 6 0 -2.029150 0.683070 -0.835146 19 1 0 -1.744487 0.925803 -1.869639 20 1 0 -3.044535 1.085036 -0.704870 21 6 0 -2.064729 -0.859755 -0.654404 22 1 0 -1.845055 -1.355477 -1.612909 23 1 0 -3.086926 -1.172463 -0.388725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8989980 0.9728834 0.9139343 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 644.7725874402 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997033 0.070502 0.027196 -0.014667 Ang= 8.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489274568 A.U. after 14 cycles NFock= 14 Conv=0.98D-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 0.015711729 0.003285404 -0.004104729 2 6 0.009933119 0.000364416 0.000170561 3 8 -0.000827098 -0.002824743 0.001837428 4 1 -0.002212998 -0.005083795 -0.006971185 5 1 -0.003285572 0.003230314 -0.003395895 6 8 -0.000968937 0.001518500 0.001572935 7 6 -0.005817362 0.001145952 -0.004323024 8 1 0.000647616 -0.000479093 0.002524420 9 1 0.002863418 -0.000183421 0.000215450 10 6 0.001402418 0.003474547 0.000975667 11 6 -0.005615850 -0.006849235 0.001305982 12 6 -0.011010471 0.003372847 0.008375524 13 6 0.001001903 -0.002721139 0.000573170 14 1 0.000467927 -0.000235753 -0.000683701 15 1 -0.000508730 -0.000478034 0.002022999 16 1 -0.000573858 0.000089420 0.001534263 17 1 0.000665702 0.000651680 -0.000678467 18 6 -0.001440782 0.000694436 -0.001681728 19 1 0.000227429 0.002446560 0.001803585 20 1 0.000902360 0.000047660 -0.001117351 21 6 -0.002115928 -0.000962900 -0.001535485 22 1 -0.000324919 -0.001285244 0.002953035 23 1 0.000878886 0.000781621 -0.001373454 ------------------------------------------------------------------- Cartesian Forces: Max 0.015711729 RMS 0.003664491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013436097 RMS 0.002260803 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 --- -0.00309 -0.00044 0.00122 0.00258 0.00551 Eigenvalues --- 0.00645 0.00983 0.01137 0.01331 0.01535 Eigenvalues --- 0.01649 0.01965 0.02069 0.02468 0.02794 Eigenvalues --- 0.03180 0.03255 0.03709 0.03993 0.04141 Eigenvalues --- 0.04751 0.06013 0.06594 0.06988 0.07085 Eigenvalues --- 0.07857 0.08182 0.09065 0.10323 0.10464 Eigenvalues --- 0.10855 0.11039 0.11258 0.12158 0.12541 Eigenvalues --- 0.15990 0.17947 0.19715 0.22176 0.23743 Eigenvalues --- 0.23860 0.24460 0.26065 0.26734 0.27388 Eigenvalues --- 0.28394 0.29365 0.29978 0.31061 0.32652 Eigenvalues --- 0.33455 0.34054 0.35168 0.35345 0.35447 Eigenvalues --- 0.35913 0.36218 0.38533 0.39373 0.40096 Eigenvalues --- 0.47788 0.53072 0.55146 Eigenvectors required to have negative eigenvalues: D4 D1 D54 D55 D48 1 -0.28574 0.27390 -0.22711 -0.22196 0.21645 R7 D8 D53 D31 D7 1 -0.21577 0.21499 -0.21229 -0.19666 0.18871 RFO step: Lambda0=1.112139481D-02 Lambda=-8.59762359D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.06123457 RMS(Int)= 0.01107052 Iteration 2 RMS(Cart)= 0.02294522 RMS(Int)= 0.00365536 Iteration 3 RMS(Cart)= 0.00031657 RMS(Int)= 0.00364888 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00364888 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00364888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57012 -0.00184 0.00000 0.01582 0.01511 2.58523 R2 2.63964 -0.00135 0.00000 -0.00600 -0.00549 2.63415 R3 2.03303 0.00057 0.00000 -0.00903 -0.01007 2.02296 R4 2.02901 0.00388 0.00000 0.00190 0.00136 2.03037 R5 2.63148 -0.00176 0.00000 -0.01068 -0.01082 2.62066 R6 2.69691 -0.00167 0.00000 -0.00837 -0.00861 2.68830 R7 4.40504 0.01344 0.00000 0.11443 0.11033 4.51537 R8 4.24658 0.00047 0.00000 0.08043 0.08272 4.32929 R9 4.26662 0.00529 0.00000 0.02466 0.02501 4.29162 R10 2.69796 -0.00143 0.00000 -0.00220 -0.00283 2.69512 R11 2.07509 -0.00013 0.00000 -0.00048 -0.00048 2.07461 R12 2.07380 -0.00001 0.00000 0.00033 0.00033 2.07413 R13 2.57420 0.00237 0.00000 0.01680 0.01837 2.59257 R14 2.71041 0.00033 0.00000 -0.02284 -0.02221 2.68820 R15 2.05605 -0.00017 0.00000 -0.00010 -0.00010 2.05595 R16 2.05693 0.00011 0.00000 -0.00003 -0.00003 2.05690 R17 2.85065 0.00183 0.00000 0.00586 0.00676 2.85742 R18 2.58490 0.00148 0.00000 0.01787 0.01688 2.60178 R19 2.05809 -0.00003 0.00000 -0.00084 -0.00084 2.05725 R20 2.85881 0.00013 0.00000 0.00071 -0.00043 2.85838 R21 2.05444 0.00003 0.00000 0.00103 0.00103 2.05546 R22 2.07881 -0.00087 0.00000 -0.00152 0.00262 2.08142 R23 2.07832 -0.00105 0.00000 -0.00311 -0.00311 2.07521 R24 2.93622 0.00254 0.00000 0.01155 0.01215 2.94838 R25 2.08104 0.00010 0.00000 -0.00275 -0.00242 2.07862 R26 2.08150 -0.00139 0.00000 -0.00517 -0.00517 2.07632 A1 1.90617 0.00021 0.00000 -0.00162 -0.00418 1.90199 A2 2.34997 -0.00310 0.00000 -0.09636 -0.10279 2.24718 A3 1.94761 0.00344 0.00000 0.03344 0.02916 1.97677 A4 2.34045 -0.00242 0.00000 -0.06086 -0.06681 2.27364 A5 1.91958 0.00042 0.00000 -0.00439 -0.00296 1.91662 A6 1.97453 0.00282 0.00000 0.02399 0.01981 1.99434 A7 1.86281 -0.00065 0.00000 -0.00459 -0.00428 1.85853 A8 1.33184 0.00852 0.00000 -0.12988 -0.13026 1.20158 A9 1.83201 0.00591 0.00000 0.05291 0.02933 1.86133 A10 0.98764 -0.00223 0.00000 -0.02906 -0.02772 0.95992 A11 1.94460 0.00236 0.00000 -0.09599 -0.09964 1.84496 A12 1.85823 -0.00067 0.00000 -0.00140 -0.00237 1.85587 A13 1.86847 0.00073 0.00000 0.00242 0.00110 1.86957 A14 1.90809 0.00057 0.00000 0.00383 0.00372 1.91181 A15 1.91288 0.00059 0.00000 0.00963 0.01034 1.92322 A16 1.90679 0.00062 0.00000 0.00373 0.00325 1.91005 A17 1.91025 0.00038 0.00000 0.00340 0.00446 1.91471 A18 1.95531 -0.00273 0.00000 -0.02193 -0.02194 1.93336 A19 2.07656 0.00047 0.00000 -0.01319 -0.01511 2.06144 A20 2.10678 -0.00093 0.00000 -0.00595 -0.00581 2.10097 A21 2.07626 0.00034 0.00000 0.00900 0.00925 2.08551 A22 2.10485 -0.00048 0.00000 -0.00876 -0.00943 2.09542 A23 2.11339 -0.00092 0.00000 -0.00840 -0.00779 2.10560 A24 2.02508 0.00182 0.00000 0.00069 -0.00070 2.02438 A25 2.17673 0.00082 0.00000 0.07870 0.08015 2.25687 A26 1.34486 0.00087 0.00000 0.04667 0.04780 1.39265 A27 1.48482 -0.00176 0.00000 -0.01776 -0.02070 1.46411 A28 2.09358 -0.00039 0.00000 -0.01622 -0.02047 2.07311 A29 2.10833 0.00034 0.00000 -0.02835 -0.02874 2.07958 A30 2.02125 0.00010 0.00000 0.00605 0.00477 2.02601 A31 2.06992 0.00073 0.00000 -0.01221 -0.01682 2.05310 A32 2.07502 0.00051 0.00000 0.00689 0.00803 2.08305 A33 2.10697 -0.00113 0.00000 -0.00664 -0.00462 2.10235 A34 1.94474 -0.00070 0.00000 -0.01242 -0.01290 1.93183 A35 1.87382 0.00012 0.00000 0.00053 0.00125 1.87507 A36 1.97902 -0.00035 0.00000 -0.01686 -0.02196 1.95706 A37 1.84383 -0.00070 0.00000 0.00226 0.00231 1.84614 A38 1.91178 0.00119 0.00000 0.03193 0.03515 1.94693 A39 1.90497 0.00040 0.00000 -0.00493 -0.00323 1.90174 A40 1.74496 0.00395 0.00000 -0.01281 -0.02181 1.72315 A41 1.97601 0.00096 0.00000 -0.01072 -0.01419 1.96182 A42 1.94542 0.00218 0.00000 -0.01174 -0.00875 1.93667 A43 1.86783 -0.00136 0.00000 0.00931 0.00941 1.87724 A44 1.91895 -0.00294 0.00000 0.01878 0.01788 1.93683 A45 1.90838 0.00026 0.00000 -0.01367 -0.01138 1.89700 A46 1.84135 0.00094 0.00000 0.00880 0.00800 1.84935 A47 1.78178 0.00786 0.00000 0.03910 0.04479 1.82657 D1 -2.77542 -0.00403 0.00000 0.16818 0.16350 -2.61191 D2 0.00210 -0.00030 0.00000 0.02695 0.02799 0.03010 D3 -0.10309 -0.00132 0.00000 0.00390 0.00872 -0.09437 D4 2.67443 0.00241 0.00000 -0.13733 -0.12679 2.54764 D5 -0.08074 0.00042 0.00000 -0.06065 -0.06221 -0.14295 D6 -2.86898 0.00008 0.00000 0.09883 0.10343 -2.76555 D7 1.83035 -0.00357 0.00000 0.14725 0.13542 1.96578 D8 0.96950 -0.00249 0.00000 0.28345 0.28517 1.25467 D9 -1.78840 -0.00147 0.00000 -0.02739 -0.03275 -1.82115 D10 -2.64925 -0.00039 0.00000 0.10882 0.11700 -2.53225 D11 -1.08973 0.00187 0.00000 -0.09150 -0.07781 -1.16755 D12 2.42431 -0.00154 0.00000 0.05793 0.06686 2.49117 D13 0.07727 0.00005 0.00000 0.01789 0.01777 0.09504 D14 2.93707 0.00185 0.00000 -0.10945 -0.11300 2.82407 D15 0.12621 -0.00034 0.00000 0.07080 0.07259 0.19880 D16 2.18977 0.00111 0.00000 0.07864 0.07909 2.26886 D17 -1.94405 -0.00153 0.00000 0.06012 0.06090 -1.88315 D18 0.32878 -0.00200 0.00000 -0.16124 -0.16243 0.16635 D19 2.38208 -0.00181 0.00000 -0.14202 -0.13878 2.24331 D20 -1.84306 -0.00135 0.00000 -0.14048 -0.13836 -1.98142 D21 2.39925 -0.00009 0.00000 0.04399 0.04015 2.43941 D22 -1.83063 0.00009 0.00000 0.06321 0.06381 -1.76681 D23 0.22742 0.00055 0.00000 0.06475 0.06423 0.29165 D24 0.76262 0.00380 0.00000 -0.33484 -0.33344 0.42918 D25 -0.31905 -0.00112 0.00000 -0.09149 -0.08944 -0.40848 D26 -0.38650 0.00369 0.00000 0.01641 0.02001 -0.36649 D27 -0.12462 0.00016 0.00000 -0.05520 -0.05618 -0.18080 D28 -2.18902 -0.00126 0.00000 -0.06311 -0.06298 -2.25200 D29 1.94735 0.00149 0.00000 -0.04049 -0.04073 1.90662 D30 2.93582 -0.00068 0.00000 -0.02147 -0.02303 2.91279 D31 -0.51721 0.00123 0.00000 -0.08396 -0.08450 -0.60171 D32 0.02829 -0.00016 0.00000 0.02679 0.02645 0.05474 D33 2.85844 0.00175 0.00000 -0.03571 -0.03502 2.82342 D34 -0.05073 0.00104 0.00000 0.01656 0.01809 -0.03264 D35 -2.92835 0.00076 0.00000 0.06699 0.06911 -2.85924 D36 2.86094 0.00035 0.00000 -0.03281 -0.03294 2.82800 D37 -0.01668 0.00008 0.00000 0.01763 0.01808 0.00139 D38 0.53824 -0.00229 0.00000 0.01312 0.01254 0.55078 D39 2.71255 -0.00374 0.00000 0.02061 0.01859 2.73115 D40 -1.56564 -0.00227 0.00000 0.03037 0.02896 -1.53668 D41 -2.90127 -0.00083 0.00000 -0.04818 -0.04797 -2.94924 D42 -0.72695 -0.00228 0.00000 -0.04070 -0.04192 -0.76887 D43 1.27804 -0.00081 0.00000 -0.03093 -0.03155 1.24649 D44 -1.29962 0.00028 0.00000 0.10584 0.10965 -1.18997 D45 1.57300 0.00082 0.00000 0.05653 0.05999 1.63299 D46 -2.95524 -0.00115 0.00000 0.00367 0.00489 -2.95035 D47 -0.08262 -0.00060 0.00000 -0.04564 -0.04477 -0.12739 D48 0.56685 -0.00133 0.00000 0.11960 0.11772 0.68457 D49 -2.84371 -0.00078 0.00000 0.07030 0.06806 -2.77565 D50 -0.42574 -0.00053 0.00000 -0.12489 -0.12539 -0.55113 D51 -2.43681 0.00062 0.00000 -0.12132 -0.12207 -2.55888 D52 1.74080 0.00025 0.00000 -0.10506 -0.10556 1.63524 D53 -2.65780 -0.00043 0.00000 -0.19839 -0.19808 -2.85587 D54 1.61432 0.00071 0.00000 -0.19481 -0.19475 1.41957 D55 -0.49125 0.00034 0.00000 -0.17856 -0.17825 -0.66950 D56 0.84932 -0.00050 0.00000 -0.08276 -0.08320 0.76612 D57 -1.16175 0.00064 0.00000 -0.07919 -0.07987 -1.24163 D58 3.01586 0.00027 0.00000 -0.06293 -0.06337 2.95249 D59 0.44824 0.00223 0.00000 0.13400 0.13343 0.58167 D60 2.47773 0.00162 0.00000 0.12965 0.12973 2.60746 D61 -1.75578 0.00230 0.00000 0.14106 0.14537 -1.61041 D62 -0.04312 0.00120 0.00000 0.10872 0.10809 0.06497 D63 -2.23173 -0.00010 0.00000 0.11755 0.11643 -2.11531 D64 2.03758 0.00027 0.00000 0.10420 0.10332 2.14090 D65 2.14124 0.00095 0.00000 0.10480 0.10179 2.24303 D66 -0.04738 -0.00035 0.00000 0.11362 0.11012 0.06275 D67 -2.06125 0.00002 0.00000 0.10027 0.09702 -1.96424 D68 -2.13099 0.00099 0.00000 0.12235 0.12255 -2.00844 D69 1.96358 -0.00031 0.00000 0.13118 0.13089 2.09447 D70 -0.05029 0.00007 0.00000 0.11783 0.11778 0.06749 D71 -0.69866 -0.00435 0.00000 0.05719 0.05340 -0.64527 D72 1.50732 -0.00370 0.00000 0.04871 0.04181 1.54912 D73 -2.71996 -0.00436 0.00000 0.04699 0.04209 -2.67787 Item Value Threshold Converged? Maximum Force 0.013436 0.000450 NO RMS Force 0.002261 0.000300 NO Maximum Displacement 0.320047 0.001800 NO RMS Displacement 0.068360 0.001200 NO Predicted change in Energy= 1.489254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722151 0.728051 -0.873709 2 6 0 0.731320 -0.627474 -1.058146 3 8 0 1.863784 1.096642 -0.163882 4 1 0 0.371247 1.492129 -1.536300 5 1 0 0.327030 -1.222543 -1.856165 6 8 0 1.847448 -1.177641 -0.445966 7 6 0 2.487864 -0.111950 0.252755 8 1 0 3.552196 -0.086914 -0.015236 9 1 0 2.361896 -0.250099 1.334297 10 6 0 -0.854897 -0.786072 1.494457 11 6 0 -1.152188 -1.352843 0.280960 12 6 0 -0.999186 1.347358 0.415709 13 6 0 -0.793823 0.632893 1.574565 14 1 0 -0.419489 -1.386678 2.290293 15 1 0 -1.000670 -2.419459 0.125637 16 1 0 -0.780953 2.413901 0.411884 17 1 0 -0.310851 1.098235 2.430892 18 6 0 -2.057787 0.881664 -0.559190 19 1 0 -1.915608 1.355181 -1.543437 20 1 0 -3.026699 1.244086 -0.190680 21 6 0 -2.108341 -0.673547 -0.673353 22 1 0 -1.928090 -0.998362 -1.708685 23 1 0 -3.123132 -1.012170 -0.422820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368046 0.000000 3 O 1.393930 2.248279 0.000000 4 H 1.070503 2.202499 2.065819 0.000000 5 H 2.219495 1.074426 3.256387 2.733810 0.000000 6 O 2.254090 1.386791 2.291768 3.239702 2.074210 7 C 2.256605 2.251594 1.422588 3.202165 3.217167 8 H 3.067621 3.055684 2.067278 3.863347 3.883345 9 H 2.919046 2.919756 2.075179 3.903636 3.907093 10 C 3.223020 3.009489 3.699449 3.984861 3.579682 11 C 3.029278 2.422182 3.910748 3.703668 2.602377 12 C 2.238110 3.011123 2.931788 2.389432 3.677588 13 C 2.881194 3.293290 3.209382 3.431204 4.058185 14 H 3.973201 3.621159 4.171712 4.853412 4.216318 15 H 3.724732 2.759048 4.544434 4.465951 2.668883 16 H 2.598876 3.701070 3.010200 2.443900 4.426669 17 H 3.482027 4.029588 3.385541 4.044629 4.916478 18 C 2.801887 3.210229 3.947303 2.688423 3.434703 19 H 2.792776 3.342552 4.031602 2.290963 3.431019 20 H 3.845347 4.286950 4.892778 3.663094 4.483927 21 C 3.164854 2.865983 4.378459 3.403408 2.762512 22 H 3.271309 2.762828 4.599322 3.393996 2.271029 23 H 4.244746 3.925357 5.420651 4.440950 3.741971 6 7 8 9 10 6 O 0.000000 7 C 1.426198 0.000000 8 H 2.069150 1.097838 0.000000 9 H 2.072277 1.097582 1.806843 0.000000 10 C 3.349812 3.629093 4.710675 3.265069 0.000000 11 C 3.091429 3.845853 4.880731 3.830711 1.371928 12 C 3.901465 3.783603 4.791443 3.833086 2.395003 13 C 3.786409 3.615445 4.683319 3.285722 1.422535 14 H 3.559468 3.772160 4.772748 3.153068 1.087963 15 H 3.159212 4.184570 5.117538 4.180172 2.136088 16 H 4.532502 4.134055 5.021223 4.221995 3.378943 17 H 4.256075 3.747217 4.723478 3.188118 2.173363 18 C 4.416380 4.723290 5.718911 4.939613 2.906157 19 H 4.666928 4.976881 5.857638 5.399566 3.865083 20 H 5.448599 5.696128 6.714477 5.796128 3.417301 21 C 3.994255 4.722093 5.728781 4.918636 2.506627 22 H 3.985133 4.912598 5.807929 5.312590 3.384808 23 H 4.973387 5.722768 6.751461 5.809797 2.978583 11 12 13 14 15 11 C 0.000000 12 C 2.707888 0.000000 13 C 2.396870 1.376802 0.000000 14 H 2.139021 3.365274 2.175099 0.000000 15 H 1.088463 3.777970 3.385119 2.467821 0.000000 16 H 3.787258 1.088648 2.126966 4.254818 4.846812 17 H 3.367171 2.144022 1.087704 2.491257 4.261950 18 C 2.553230 1.512592 2.492469 3.993613 3.533256 19 H 3.353301 2.162901 3.391466 4.945063 4.227391 20 H 3.237325 2.118769 2.911251 4.457991 4.198382 21 C 1.512079 2.549576 2.913396 3.484820 2.216648 22 H 2.164802 3.298229 3.837614 4.291677 2.498873 23 H 2.120373 3.283542 3.481588 3.848496 2.605016 16 17 18 19 20 16 H 0.000000 17 H 2.455273 0.000000 18 C 2.218342 3.469766 0.000000 19 H 2.496319 4.293781 1.101443 0.000000 20 H 2.602869 3.777531 1.098153 1.754086 0.000000 21 C 3.531577 4.000814 1.560214 2.215836 2.180291 22 H 4.178071 4.913987 2.207409 2.359370 2.922302 23 H 4.233261 4.528400 2.177191 2.884137 2.270216 21 22 23 21 C 0.000000 22 H 1.099958 0.000000 23 H 1.098742 1.755495 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 0.762702 0.636218 -0.910411 2 6 0 0.822411 -0.730524 -0.911251 3 8 0 1.842909 1.136660 -0.185325 4 1 0 0.436077 1.293174 -1.689964 5 1 0 0.489896 -1.439763 -1.646646 6 8 0 1.909603 -1.154016 -0.161679 7 6 0 2.471101 0.017091 0.427617 8 1 0 3.549995 0.045874 0.226600 9 1 0 2.276213 0.017695 1.507759 10 6 0 -0.927713 -0.610672 1.534096 11 6 0 -1.126214 -1.342526 0.390779 12 6 0 -1.058614 1.355760 0.173196 13 6 0 -0.912095 0.807795 1.427728 14 1 0 -0.530415 -1.085068 2.428952 15 1 0 -0.934626 -2.413994 0.389170 16 1 0 -0.870679 2.419861 0.040820 17 1 0 -0.501406 1.399077 2.243093 18 6 0 -2.035358 0.727353 -0.795831 19 1 0 -1.840306 1.072362 -1.823498 20 1 0 -3.036773 1.099125 -0.541091 21 6 0 -2.034352 -0.830173 -0.704285 22 1 0 -1.775442 -1.281340 -1.673471 23 1 0 -3.053845 -1.170080 -0.475526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9071844 0.9864541 0.9302801 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.4943963131 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005435 0.001890 -0.000260 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487808699 A.U. after 14 cycles NFock= 14 Conv=0.31D-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 0.006693094 0.007072428 0.001987145 2 6 0.002945947 -0.006542280 0.004952102 3 8 0.000991241 -0.000636859 0.002416269 4 1 -0.002879053 0.002345832 -0.006986198 5 1 -0.003340694 -0.000239074 -0.002292989 6 8 0.000092951 -0.000337134 0.000751739 7 6 -0.000950089 0.000443636 -0.001556636 8 1 0.000154013 -0.000097819 0.000828382 9 1 0.000649528 -0.000127781 0.000209951 10 6 0.004918248 0.005387951 0.001055228 11 6 -0.003643342 -0.008017026 -0.005110885 12 6 -0.006632202 0.008000391 0.001622367 13 6 0.006204683 -0.007067331 0.002212688 14 1 -0.000503590 -0.000043810 0.000225922 15 1 -0.001529379 -0.000589700 0.001745183 16 1 -0.000978664 0.000670785 0.000333525 17 1 -0.000391035 0.000051301 0.000102081 18 6 -0.000186130 -0.000053399 -0.002082997 19 1 -0.000239567 -0.001575519 0.001444222 20 1 0.000046255 0.000233436 -0.000979784 21 6 -0.000556636 0.001653681 -0.001105015 22 1 -0.000711589 -0.000389528 0.001736107 23 1 -0.000153987 -0.000142182 -0.001508406 ------------------------------------------------------------------- Cartesian Forces: Max 0.008017026 RMS 0.003084432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006443326 RMS 0.001625357 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 --- -0.01040 0.00041 0.00124 0.00438 0.00582 Eigenvalues --- 0.00742 0.00969 0.01130 0.01338 0.01551 Eigenvalues --- 0.01654 0.01960 0.02094 0.02461 0.02782 Eigenvalues --- 0.03171 0.03254 0.03696 0.04000 0.04131 Eigenvalues --- 0.04748 0.05969 0.06565 0.06893 0.07012 Eigenvalues --- 0.07854 0.08023 0.08993 0.10256 0.10427 Eigenvalues --- 0.10729 0.10851 0.11224 0.12049 0.12439 Eigenvalues --- 0.15897 0.17837 0.19426 0.22285 0.23595 Eigenvalues --- 0.23782 0.24361 0.26043 0.26680 0.27421 Eigenvalues --- 0.28391 0.29383 0.29973 0.31054 0.32652 Eigenvalues --- 0.33337 0.34039 0.35167 0.35308 0.35399 Eigenvalues --- 0.35908 0.36194 0.38488 0.39308 0.40185 Eigenvalues --- 0.47764 0.52900 0.55097 Eigenvectors required to have negative eigenvalues: D4 D1 D8 D54 D55 1 0.27126 -0.27076 -0.22676 0.22284 0.21586 D24 D53 A8 D6 D14 1 0.20996 0.20886 0.20724 -0.20494 0.19991 RFO step: Lambda0=1.785661314D-03 Lambda=-4.34351593D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06042772 RMS(Int)= 0.00426162 Iteration 2 RMS(Cart)= 0.00624829 RMS(Int)= 0.00172617 Iteration 3 RMS(Cart)= 0.00006577 RMS(Int)= 0.00172583 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00172583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58523 0.00615 0.00000 0.03766 0.03790 2.62313 R2 2.63415 0.00151 0.00000 0.00993 0.01003 2.64417 R3 2.02296 0.00644 0.00000 0.01542 0.01534 2.03829 R4 2.03037 0.00441 0.00000 0.01112 0.01130 2.04167 R5 2.62066 0.00000 0.00000 -0.00749 -0.00744 2.61322 R6 2.68830 0.00048 0.00000 -0.00870 -0.00888 2.67942 R7 4.51537 0.00125 0.00000 0.12063 0.11916 4.63453 R8 4.32929 0.00199 0.00000 0.10621 0.10557 4.43487 R9 4.29162 0.00081 0.00000 -0.05976 -0.05838 4.23324 R10 2.69512 0.00051 0.00000 0.00116 0.00095 2.69607 R11 2.07461 -0.00006 0.00000 0.00006 0.00006 2.07468 R12 2.07413 0.00015 0.00000 0.00008 0.00008 2.07421 R13 2.59257 0.00561 0.00000 0.02642 0.02664 2.61921 R14 2.68820 0.00013 0.00000 -0.02950 -0.02937 2.65883 R15 2.05595 -0.00001 0.00000 0.00004 0.00004 2.05599 R16 2.05690 0.00012 0.00000 0.00028 0.00028 2.05718 R17 2.85742 0.00081 0.00000 0.00613 0.00610 2.86351 R18 2.60178 0.00526 0.00000 0.02463 0.02453 2.62631 R19 2.05725 0.00046 0.00000 0.00089 0.00089 2.05813 R20 2.85838 0.00177 0.00000 0.01043 0.01039 2.86877 R21 2.05546 -0.00007 0.00000 -0.00065 -0.00065 2.05481 R22 2.08142 -0.00100 0.00000 -0.00648 -0.00528 2.07615 R23 2.07521 -0.00029 0.00000 -0.00051 -0.00051 2.07469 R24 2.94838 0.00189 0.00000 0.00206 0.00188 2.95025 R25 2.07862 -0.00260 0.00000 -0.00097 -0.00033 2.07829 R26 2.07632 -0.00016 0.00000 -0.00066 -0.00066 2.07566 A1 1.90199 -0.00168 0.00000 -0.01190 -0.01223 1.88976 A2 2.24718 0.00045 0.00000 -0.05593 -0.05853 2.18865 A3 1.97677 0.00229 0.00000 0.00476 0.00159 1.97836 A4 2.27364 -0.00243 0.00000 -0.05642 -0.05903 2.21462 A5 1.91662 0.00022 0.00000 -0.00436 -0.00444 1.91218 A6 1.99434 0.00218 0.00000 0.01485 0.01244 2.00678 A7 1.85853 0.00036 0.00000 0.00388 0.00410 1.86264 A8 1.20158 -0.00247 0.00000 -0.13219 -0.13343 1.06815 A9 1.86133 -0.00136 0.00000 -0.04457 -0.05706 1.80427 A10 0.95992 -0.00042 0.00000 -0.02576 -0.02468 0.93524 A11 1.84496 0.00244 0.00000 -0.03160 -0.03474 1.81022 A12 1.85587 -0.00019 0.00000 0.00501 0.00515 1.86101 A13 1.86957 0.00137 0.00000 0.00284 0.00256 1.87213 A14 1.91181 -0.00013 0.00000 0.00365 0.00355 1.91536 A15 1.92322 -0.00007 0.00000 0.00472 0.00495 1.92817 A16 1.91005 0.00006 0.00000 0.00099 0.00089 1.91093 A17 1.91471 -0.00042 0.00000 -0.00271 -0.00249 1.91222 A18 1.93336 -0.00073 0.00000 -0.00908 -0.00909 1.92427 A19 2.06144 0.00215 0.00000 0.01538 0.01459 2.07604 A20 2.10097 -0.00101 0.00000 -0.01044 -0.01070 2.09026 A21 2.08551 -0.00059 0.00000 0.00672 0.00661 2.09212 A22 2.09542 0.00004 0.00000 -0.01553 -0.01570 2.07972 A23 2.10560 -0.00116 0.00000 0.00520 0.00541 2.11102 A24 2.02438 0.00144 0.00000 -0.00148 -0.00198 2.02241 A25 2.25687 -0.00242 0.00000 0.00266 0.00165 2.25852 A26 1.39265 0.00018 0.00000 0.05057 0.05231 1.44496 A27 1.46411 0.00035 0.00000 -0.01143 -0.01310 1.45101 A28 2.07311 0.00133 0.00000 -0.00276 -0.00401 2.06910 A29 2.07958 -0.00014 0.00000 -0.00802 -0.00669 2.07289 A30 2.02601 -0.00031 0.00000 -0.01076 -0.01175 2.01426 A31 2.05310 -0.00025 0.00000 -0.00471 -0.00581 2.04730 A32 2.08305 0.00058 0.00000 0.01537 0.01523 2.09828 A33 2.10235 0.00009 0.00000 0.00259 0.00278 2.10513 A34 1.93183 -0.00071 0.00000 -0.00001 -0.00030 1.93153 A35 1.87507 0.00014 0.00000 -0.00207 -0.00200 1.87307 A36 1.95706 0.00147 0.00000 0.00249 0.00042 1.95748 A37 1.84614 0.00058 0.00000 0.00028 -0.00024 1.84591 A38 1.94693 -0.00023 0.00000 0.00407 0.00527 1.95220 A39 1.90174 -0.00131 0.00000 -0.00529 -0.00359 1.89815 A40 1.72315 0.00083 0.00000 -0.01005 -0.01329 1.70986 A41 1.96182 0.00110 0.00000 -0.00151 -0.00255 1.95927 A42 1.93667 -0.00276 0.00000 -0.01602 -0.01501 1.92166 A43 1.87724 0.00108 0.00000 0.01646 0.01618 1.89341 A44 1.93683 0.00189 0.00000 0.01202 0.01080 1.94763 A45 1.89700 -0.00143 0.00000 -0.00211 -0.00075 1.89624 A46 1.84935 0.00004 0.00000 -0.00882 -0.00850 1.84085 A47 1.82657 -0.00269 0.00000 0.00555 0.00639 1.83297 D1 -2.61191 -0.00155 0.00000 0.11012 0.10622 -2.50569 D2 0.03010 -0.00084 0.00000 0.00889 0.00873 0.03883 D3 -0.09437 0.00100 0.00000 0.00298 0.00272 -0.09165 D4 2.54764 0.00171 0.00000 -0.09824 -0.09477 2.45286 D5 -0.14295 0.00089 0.00000 -0.01858 -0.01867 -0.16162 D6 -2.76555 -0.00078 0.00000 0.09322 0.09397 -2.67158 D7 1.96578 -0.00267 0.00000 0.05622 0.05190 2.01768 D8 1.25467 -0.00112 0.00000 0.17045 0.16604 1.42071 D9 -1.82115 -0.00118 0.00000 -0.06042 -0.06128 -1.88243 D10 -2.53225 0.00037 0.00000 0.05381 0.05286 -2.47939 D11 -1.16755 0.00036 0.00000 -0.03277 -0.02795 -1.19550 D12 2.49117 0.00014 0.00000 0.07742 0.07913 2.57030 D13 0.09504 0.00042 0.00000 0.00395 0.00418 0.09922 D14 2.82407 -0.00034 0.00000 -0.10108 -0.10233 2.72174 D15 0.19880 -0.00033 0.00000 0.02181 0.02218 0.22098 D16 2.26886 0.00045 0.00000 0.02660 0.02666 2.29552 D17 -1.88315 -0.00059 0.00000 0.02074 0.02086 -1.86228 D18 0.16635 -0.00235 0.00000 -0.11079 -0.11216 0.05418 D19 2.24331 -0.00105 0.00000 -0.07147 -0.07202 2.17129 D20 -1.98142 -0.00149 0.00000 -0.09063 -0.09198 -2.07340 D21 2.43941 -0.00105 0.00000 0.00885 0.00918 2.44859 D22 -1.76681 0.00026 0.00000 0.04817 0.04932 -1.71750 D23 0.29165 -0.00019 0.00000 0.02901 0.02936 0.32101 D24 0.42918 -0.00301 0.00000 -0.22756 -0.22277 0.20640 D25 -0.40848 -0.00027 0.00000 -0.04355 -0.04387 -0.45235 D26 -0.36649 -0.00031 0.00000 -0.03364 -0.03260 -0.39908 D27 -0.18080 -0.00007 0.00000 -0.01649 -0.01685 -0.19765 D28 -2.25200 -0.00072 0.00000 -0.02300 -0.02304 -2.27505 D29 1.90662 0.00041 0.00000 -0.01067 -0.01080 1.89582 D30 2.91279 0.00180 0.00000 0.05730 0.05645 2.96924 D31 -0.60171 0.00311 0.00000 0.02033 0.01993 -0.58177 D32 0.05474 -0.00029 0.00000 0.01035 0.01040 0.06514 D33 2.82342 0.00101 0.00000 -0.02662 -0.02612 2.79731 D34 -0.03264 -0.00031 0.00000 0.01841 0.01912 -0.01352 D35 -2.85924 -0.00176 0.00000 -0.02732 -0.02659 -2.88583 D36 2.82800 0.00169 0.00000 0.06204 0.06233 2.89033 D37 0.00139 0.00024 0.00000 0.01632 0.01663 0.01802 D38 0.55078 -0.00250 0.00000 -0.07656 -0.07620 0.47458 D39 2.73115 -0.00129 0.00000 -0.07418 -0.07536 2.65578 D40 -1.53668 -0.00209 0.00000 -0.08381 -0.08439 -1.62107 D41 -2.94924 -0.00150 0.00000 -0.11506 -0.11446 -3.06370 D42 -0.76887 -0.00030 0.00000 -0.11268 -0.11363 -0.88250 D43 1.24649 -0.00110 0.00000 -0.12231 -0.12265 1.12384 D44 -1.18997 -0.00138 0.00000 0.01869 0.02058 -1.16939 D45 1.63299 0.00019 0.00000 0.06733 0.06881 1.70181 D46 -2.95035 -0.00117 0.00000 -0.05535 -0.05501 -3.00536 D47 -0.12739 0.00040 0.00000 -0.00671 -0.00677 -0.13416 D48 0.68457 -0.00302 0.00000 -0.00499 -0.00499 0.67959 D49 -2.77565 -0.00146 0.00000 0.04365 0.04325 -2.73240 D50 -0.55113 0.00015 0.00000 -0.06530 -0.06723 -0.61836 D51 -2.55888 -0.00024 0.00000 -0.06446 -0.06566 -2.62454 D52 1.63524 0.00041 0.00000 -0.05808 -0.06020 1.57504 D53 -2.85587 0.00288 0.00000 -0.05812 -0.05851 -2.91438 D54 1.41957 0.00248 0.00000 -0.05728 -0.05694 1.36263 D55 -0.66950 0.00314 0.00000 -0.05091 -0.05148 -0.72098 D56 0.76612 0.00062 0.00000 -0.01127 -0.01210 0.75402 D57 -1.24163 0.00022 0.00000 -0.01043 -0.01053 -1.25216 D58 2.95249 0.00088 0.00000 -0.00405 -0.00507 2.94742 D59 0.58167 -0.00018 0.00000 0.06947 0.07101 0.65268 D60 2.60746 -0.00005 0.00000 0.06718 0.06837 2.67582 D61 -1.61041 -0.00139 0.00000 0.06317 0.06673 -1.54368 D62 0.06497 -0.00090 0.00000 0.08132 0.08132 0.14629 D63 -2.11531 0.00045 0.00000 0.09434 0.09476 -2.02055 D64 2.14090 0.00018 0.00000 0.09948 0.09941 2.24030 D65 2.24303 -0.00089 0.00000 0.08634 0.08532 2.32835 D66 0.06275 0.00046 0.00000 0.09936 0.09876 0.16151 D67 -1.96424 0.00019 0.00000 0.10450 0.10341 -1.86083 D68 -2.00844 -0.00112 0.00000 0.08581 0.08588 -1.92255 D69 2.09447 0.00023 0.00000 0.09883 0.09932 2.19379 D70 0.06749 -0.00004 0.00000 0.10397 0.10397 0.17145 D71 -0.64527 -0.00025 0.00000 0.03336 0.03141 -0.61386 D72 1.54912 0.00054 0.00000 0.02839 0.02486 1.57399 D73 -2.67787 -0.00015 0.00000 0.02703 0.02462 -2.65325 Item Value Threshold Converged? Maximum Force 0.006443 0.000450 NO RMS Force 0.001625 0.000300 NO Maximum Displacement 0.267261 0.001800 NO RMS Displacement 0.064106 0.001200 NO Predicted change in Energy=-1.766610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681695 0.726914 -0.885459 2 6 0 0.694228 -0.657969 -0.979066 3 8 0 1.846240 1.132562 -0.224291 4 1 0 0.376856 1.403355 -1.668352 5 1 0 0.332892 -1.255543 -1.803454 6 8 0 1.819465 -1.154550 -0.346974 7 6 0 2.462890 -0.042917 0.274111 8 1 0 3.528740 -0.042703 0.010892 9 1 0 2.340416 -0.108670 1.362898 10 6 0 -0.831672 -0.809870 1.469454 11 6 0 -1.176219 -1.376242 0.252255 12 6 0 -0.935306 1.324344 0.402077 13 6 0 -0.712504 0.589124 1.560223 14 1 0 -0.445013 -1.439563 2.268007 15 1 0 -1.112167 -2.456376 0.132737 16 1 0 -0.723841 2.392657 0.414953 17 1 0 -0.220473 1.042050 2.417612 18 6 0 -2.048701 0.891970 -0.534939 19 1 0 -1.964036 1.407245 -1.501560 20 1 0 -2.995665 1.233528 -0.096831 21 6 0 -2.105225 -0.658801 -0.706067 22 1 0 -1.886781 -0.959980 -1.741004 23 1 0 -3.132599 -0.996176 -0.513344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388100 0.000000 3 O 1.399235 2.258942 0.000000 4 H 1.078619 2.196565 2.077915 0.000000 5 H 2.212355 1.080404 3.238367 2.662690 0.000000 6 O 2.263713 1.382856 2.290557 3.220254 2.083611 7 C 2.260509 2.253199 1.417890 3.196310 3.213040 8 H 3.082438 3.064805 2.065760 3.852962 3.869919 9 H 2.916276 2.914869 2.074617 3.915388 3.920619 10 C 3.193368 2.889065 3.716588 4.025510 3.502394 11 C 3.028118 2.351731 3.956823 3.718458 2.553023 12 C 2.151595 2.914190 2.857642 2.452486 3.623328 13 C 2.818535 3.159451 3.166542 3.503338 3.976176 14 H 3.988413 3.528774 4.251731 4.924690 4.149193 15 H 3.793152 2.780906 4.664774 4.512054 2.697969 16 H 2.537971 3.641501 2.932881 2.555467 4.398565 17 H 3.438530 3.906938 3.355465 4.145171 4.837617 18 C 2.757747 3.181700 3.914710 2.725705 3.448612 19 H 2.800414 3.406534 4.028035 2.346830 3.529512 20 H 3.794939 4.239270 4.844635 3.724569 4.493031 21 C 3.117580 2.812733 4.365222 3.367373 2.739485 22 H 3.189770 2.708019 4.540330 3.273329 2.240135 23 H 4.201945 3.869868 5.422537 4.405458 3.706924 6 7 8 9 10 6 O 0.000000 7 C 1.426699 0.000000 8 H 2.070240 1.097871 0.000000 9 H 2.070970 1.097625 1.801218 0.000000 10 C 3.232142 3.587645 4.661453 3.250412 0.000000 11 C 3.063061 3.875738 4.896246 3.899614 1.386024 12 C 3.780841 3.665176 4.685035 3.702305 2.388494 13 C 3.617826 3.483775 4.559363 3.137862 1.406991 14 H 3.470910 3.792379 4.778755 3.217004 1.087982 15 H 3.243353 4.315762 5.232464 4.352626 2.139269 16 H 4.430758 4.013367 4.917183 4.067543 3.373392 17 H 4.077908 3.601692 4.585367 2.999122 2.168450 18 C 4.380215 4.677930 5.681496 4.885429 2.897414 19 H 4.712827 4.985343 5.878813 5.388081 3.876180 20 H 5.380610 5.618072 6.648927 5.692632 3.363271 21 C 3.972141 4.712508 5.712720 4.934266 2.525401 22 H 3.964522 4.880710 5.765276 5.313015 3.382725 23 H 4.957388 5.730469 6.749620 5.853361 3.043100 11 12 13 14 15 11 C 0.000000 12 C 2.715446 0.000000 13 C 2.405925 1.389781 0.000000 14 H 2.145211 3.370647 2.165197 0.000000 15 H 1.088612 3.794425 3.387110 2.457312 0.000000 16 H 3.799435 1.089117 2.136470 4.265848 4.872736 17 H 3.383838 2.157094 1.087360 2.496238 4.272558 18 C 2.554541 1.518089 2.503367 3.983010 3.540382 19 H 3.382946 2.165408 3.407370 4.961994 4.280675 20 H 3.200491 2.121847 2.893771 4.386764 4.149175 21 C 1.515307 2.555299 2.938207 3.494426 2.218340 22 H 2.156676 3.273566 3.831025 4.287291 2.519947 23 H 2.134950 3.324290 3.559454 3.893022 2.575218 16 17 18 19 20 16 H 0.000000 17 H 2.467419 0.000000 18 C 2.215764 3.475989 0.000000 19 H 2.486390 4.305030 1.098650 0.000000 20 H 2.601285 3.749770 1.097881 1.751485 0.000000 21 C 3.532180 4.025239 1.561207 2.218398 2.178293 22 H 4.152198 4.907014 2.215971 2.380558 2.957094 23 H 4.260051 4.607097 2.177244 2.849306 2.272402 21 22 23 21 C 0.000000 22 H 1.099783 0.000000 23 H 1.098390 1.749435 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 0.726578 0.716174 -0.860209 2 6 0 0.740430 -0.669706 -0.937456 3 8 0 1.861469 1.127560 -0.152648 4 1 0 0.458151 1.384096 -1.663481 5 1 0 0.414806 -1.276100 -1.770239 6 8 0 1.835502 -1.160760 -0.250452 7 6 0 2.453004 -0.043094 0.385931 8 1 0 3.529481 -0.047519 0.170293 9 1 0 2.282214 -0.096221 1.468885 10 6 0 -0.892901 -0.791295 1.442490 11 6 0 -1.184262 -1.371002 0.217700 12 6 0 -0.944730 1.330746 0.347430 13 6 0 -0.775026 0.608460 1.522588 14 1 0 -0.543333 -1.412419 2.264508 15 1 0 -1.117172 -2.452528 0.113400 16 1 0 -0.731868 2.398811 0.357563 17 1 0 -0.320595 1.070393 2.395778 18 6 0 -2.016338 0.889406 -0.633116 19 1 0 -1.887823 1.393479 -1.600808 20 1 0 -2.981107 1.237396 -0.241372 21 6 0 -2.068374 -0.663129 -0.788986 22 1 0 -1.804845 -0.976442 -1.809725 23 1 0 -3.103972 -0.996706 -0.638238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9214866 1.0110663 0.9482830 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.7007334357 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998110 -0.058840 -0.010331 0.014428 Ang= -7.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490199925 A.U. after 14 cycles NFock= 14 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 -0.001368909 0.007636907 0.009320041 2 6 -0.004286645 -0.010827521 0.001119345 3 8 0.000724931 0.000363846 -0.000123620 4 1 -0.001698416 0.000829571 -0.002771745 5 1 0.000268948 0.000030749 -0.000443053 6 8 -0.000126992 -0.000147166 0.000788458 7 6 0.000569994 -0.000202669 0.000324845 8 1 0.000047287 0.000036996 -0.000185153 9 1 0.000228673 0.000035852 -0.000013296 10 6 0.002180390 0.004159628 0.003696157 11 6 0.004460710 0.001521152 -0.007872399 12 6 0.003301341 0.005020552 -0.009914616 13 6 0.001756276 -0.007583435 0.003059276 14 1 -0.000306309 0.000030556 0.000277925 15 1 0.000109129 -0.000046290 0.000140441 16 1 -0.000759537 0.000337931 0.000721478 17 1 -0.000420255 -0.000151962 0.000138098 18 6 -0.002025046 -0.001636630 0.001731029 19 1 0.000382769 -0.001570296 0.000206836 20 1 -0.000507220 0.000138469 -0.000624275 21 6 -0.001488783 0.001733766 0.000369744 22 1 -0.000682309 0.000572459 0.000656661 23 1 -0.000360026 -0.000282467 -0.000602180 ------------------------------------------------------------------- Cartesian Forces: Max 0.010827521 RMS 0.003053850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007973325 RMS 0.001907242 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 --- -0.02612 0.00105 0.00199 0.00526 0.00570 Eigenvalues --- 0.00902 0.01041 0.01261 0.01350 0.01648 Eigenvalues --- 0.01725 0.02087 0.02233 0.02478 0.02818 Eigenvalues --- 0.03164 0.03251 0.03744 0.03975 0.04152 Eigenvalues --- 0.04811 0.05914 0.06547 0.06791 0.06970 Eigenvalues --- 0.07820 0.07902 0.08919 0.10199 0.10402 Eigenvalues --- 0.10620 0.10817 0.11209 0.12118 0.12396 Eigenvalues --- 0.15790 0.17922 0.19119 0.22069 0.23483 Eigenvalues --- 0.23706 0.24283 0.25995 0.26649 0.27366 Eigenvalues --- 0.28379 0.29361 0.29967 0.31044 0.32652 Eigenvalues --- 0.33223 0.34027 0.35159 0.35251 0.35385 Eigenvalues --- 0.35909 0.36179 0.38414 0.39276 0.40000 Eigenvalues --- 0.47704 0.52931 0.55089 Eigenvectors required to have negative eigenvalues: D1 D4 D8 D24 D14 1 -0.26730 0.24092 -0.23028 0.22975 0.22724 A8 D6 D55 D54 R7 1 0.22622 -0.22151 0.19048 0.18072 0.17622 RFO step: Lambda0=2.763308592D-03 Lambda=-2.57217299D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03531170 RMS(Int)= 0.00093661 Iteration 2 RMS(Cart)= 0.00118349 RMS(Int)= 0.00039264 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00039263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62313 0.00797 0.00000 -0.00935 -0.00881 2.61432 R2 2.64417 0.00062 0.00000 -0.00920 -0.00893 2.63524 R3 2.03829 0.00695 0.00000 0.00604 0.00605 2.04434 R4 2.04167 -0.00031 0.00000 -0.00182 -0.00180 2.03987 R5 2.61322 0.00031 0.00000 0.00316 0.00323 2.61645 R6 2.67942 0.00125 0.00000 0.00732 0.00698 2.68640 R7 4.63453 -0.00797 0.00000 0.02401 0.02382 4.65834 R8 4.43487 0.00139 0.00000 -0.02898 -0.02870 4.40617 R9 4.23324 -0.00234 0.00000 0.07453 0.07441 4.30765 R10 2.69607 0.00110 0.00000 0.00057 0.00008 2.69615 R11 2.07468 0.00009 0.00000 0.00189 0.00189 2.07657 R12 2.07421 -0.00004 0.00000 -0.00057 -0.00057 2.07364 R13 2.61921 0.00436 0.00000 -0.00728 -0.00702 2.61219 R14 2.65883 -0.00382 0.00000 0.00351 0.00371 2.66254 R15 2.05599 0.00008 0.00000 -0.00040 -0.00040 2.05559 R16 2.05718 0.00004 0.00000 0.00008 0.00008 2.05726 R17 2.86351 0.00022 0.00000 -0.00204 -0.00185 2.86166 R18 2.62631 0.00465 0.00000 -0.00568 -0.00575 2.62055 R19 2.05813 0.00019 0.00000 0.00027 0.00027 2.05840 R20 2.86877 0.00072 0.00000 -0.00035 -0.00073 2.86804 R21 2.05481 -0.00014 0.00000 -0.00029 -0.00029 2.05452 R22 2.07615 -0.00028 0.00000 -0.00214 -0.00192 2.07423 R23 2.07469 0.00023 0.00000 0.00062 0.00062 2.07531 R24 2.95025 -0.00198 0.00000 -0.00379 -0.00401 2.94624 R25 2.07829 -0.00255 0.00000 -0.00213 -0.00222 2.07607 R26 2.07566 0.00032 0.00000 0.00097 0.00097 2.07662 A1 1.88976 -0.00096 0.00000 0.01338 0.01213 1.90189 A2 2.18865 -0.00133 0.00000 0.01318 0.01144 2.20009 A3 1.97836 0.00188 0.00000 0.03520 0.03373 2.01209 A4 2.21462 -0.00114 0.00000 0.01267 0.01254 2.22716 A5 1.91218 -0.00098 0.00000 -0.00155 -0.00145 1.91073 A6 2.00678 0.00120 0.00000 0.01037 0.00956 2.01633 A7 1.86264 0.00037 0.00000 -0.00198 -0.00230 1.86033 A8 1.06815 -0.00628 0.00000 0.06496 0.06489 1.13303 A9 1.80427 -0.00453 0.00000 0.03370 0.03253 1.83680 A10 0.93524 0.00085 0.00000 -0.00178 -0.00187 0.93337 A11 1.81022 -0.00081 0.00000 0.01033 0.01050 1.82072 A12 1.86101 0.00055 0.00000 0.00155 0.00085 1.86186 A13 1.87213 0.00097 0.00000 0.00710 0.00613 1.87826 A14 1.91536 -0.00044 0.00000 -0.00196 -0.00163 1.91373 A15 1.92817 -0.00008 0.00000 -0.00476 -0.00462 1.92355 A16 1.91093 -0.00047 0.00000 0.00059 0.00083 1.91176 A17 1.91222 0.00005 0.00000 0.00036 0.00062 1.91284 A18 1.92427 -0.00001 0.00000 -0.00110 -0.00112 1.92315 A19 2.07604 0.00034 0.00000 0.00183 0.00156 2.07760 A20 2.09026 0.00010 0.00000 0.00158 0.00170 2.09196 A21 2.09212 -0.00025 0.00000 -0.00162 -0.00150 2.09062 A22 2.07972 -0.00081 0.00000 -0.00089 -0.00082 2.07890 A23 2.11102 0.00041 0.00000 0.00445 0.00424 2.11526 A24 2.02241 0.00007 0.00000 0.00235 0.00238 2.02479 A25 2.25852 -0.00329 0.00000 -0.06972 -0.06926 2.18926 A26 1.44496 0.00115 0.00000 0.01822 0.01826 1.46322 A27 1.45101 0.00151 0.00000 -0.00089 -0.00095 1.45006 A28 2.06910 0.00040 0.00000 0.00682 0.00652 2.07562 A29 2.07289 -0.00003 0.00000 0.01946 0.01822 2.09111 A30 2.01426 0.00004 0.00000 0.00297 0.00267 2.01694 A31 2.04730 -0.00091 0.00000 0.01450 0.01382 2.06112 A32 2.09828 0.00027 0.00000 -0.00394 -0.00371 2.09458 A33 2.10513 0.00054 0.00000 -0.00479 -0.00461 2.10052 A34 1.93153 -0.00022 0.00000 -0.00400 -0.00393 1.92760 A35 1.87307 0.00008 0.00000 0.00604 0.00609 1.87916 A36 1.95748 0.00122 0.00000 0.01077 0.00994 1.96742 A37 1.84591 0.00096 0.00000 -0.00318 -0.00327 1.84264 A38 1.95220 -0.00169 0.00000 -0.01409 -0.01356 1.93864 A39 1.89815 -0.00029 0.00000 0.00470 0.00484 1.90299 A40 1.70986 -0.00202 0.00000 0.02556 0.02528 1.73515 A41 1.95927 -0.00082 0.00000 0.00867 0.00798 1.96726 A42 1.92166 -0.00297 0.00000 -0.00431 -0.00395 1.91770 A43 1.89341 0.00266 0.00000 -0.00106 -0.00088 1.89254 A44 1.94763 0.00280 0.00000 -0.00523 -0.00518 1.94246 A45 1.89624 -0.00073 0.00000 0.00635 0.00653 1.90277 A46 1.84085 -0.00088 0.00000 -0.00501 -0.00512 1.83573 A47 1.83297 -0.00582 0.00000 -0.01212 -0.01193 1.82103 D1 -2.50569 0.00142 0.00000 -0.05302 -0.05299 -2.55867 D2 0.03883 0.00018 0.00000 -0.01172 -0.01184 0.02698 D3 -0.09165 0.00167 0.00000 0.04607 0.04607 -0.04559 D4 2.45286 0.00044 0.00000 0.08738 0.08721 2.54007 D5 -0.16162 -0.00019 0.00000 0.05428 0.05438 -0.10723 D6 -2.67158 0.00089 0.00000 -0.02286 -0.02374 -2.69532 D7 2.01768 0.00066 0.00000 -0.05034 -0.05084 1.96685 D8 1.42071 0.00094 0.00000 -0.08262 -0.08294 1.33777 D9 -1.88243 -0.00014 0.00000 0.04490 0.04541 -1.83702 D10 -2.47939 0.00014 0.00000 0.01262 0.01330 -2.46609 D11 -1.19550 -0.00159 0.00000 -0.02035 -0.01976 -1.21526 D12 2.57030 0.00037 0.00000 -0.06023 -0.05997 2.51033 D13 0.09922 -0.00008 0.00000 -0.03466 -0.03483 0.06439 D14 2.72174 -0.00193 0.00000 0.00272 0.00252 2.72426 D15 0.22098 0.00037 0.00000 -0.07549 -0.07549 0.14548 D16 2.29552 0.00013 0.00000 -0.07174 -0.07184 2.22368 D17 -1.86228 -0.00023 0.00000 -0.07752 -0.07730 -1.93959 D18 0.05418 0.00004 0.00000 0.02675 0.02635 0.08053 D19 2.17129 0.00044 0.00000 0.02751 0.02714 2.19843 D20 -2.07340 -0.00006 0.00000 0.02712 0.02652 -2.04688 D21 2.44859 0.00000 0.00000 -0.01104 -0.01089 2.43770 D22 -1.71750 0.00040 0.00000 -0.01028 -0.01010 -1.72759 D23 0.32101 -0.00009 0.00000 -0.01066 -0.01072 0.31028 D24 0.20640 -0.00348 0.00000 0.07888 0.07981 0.28622 D25 -0.45235 -0.00001 0.00000 0.01346 0.01357 -0.43878 D26 -0.39908 0.00041 0.00000 0.01959 0.02007 -0.37901 D27 -0.19765 -0.00022 0.00000 0.06774 0.06796 -0.12969 D28 -2.27505 0.00001 0.00000 0.06566 0.06590 -2.20914 D29 1.89582 0.00029 0.00000 0.06641 0.06638 1.96220 D30 2.96924 0.00094 0.00000 0.00912 0.00910 2.97834 D31 -0.58177 0.00003 0.00000 0.02612 0.02620 -0.55558 D32 0.06514 0.00009 0.00000 0.00092 0.00086 0.06600 D33 2.79731 -0.00082 0.00000 0.01792 0.01796 2.81526 D34 -0.01352 -0.00106 0.00000 0.00499 0.00501 -0.00851 D35 -2.88583 -0.00076 0.00000 -0.01771 -0.01781 -2.90363 D36 2.89033 -0.00016 0.00000 0.01365 0.01368 2.90401 D37 0.01802 0.00014 0.00000 -0.00906 -0.00913 0.00889 D38 0.47458 0.00134 0.00000 0.00542 0.00531 0.47990 D39 2.65578 0.00215 0.00000 0.00169 0.00139 2.65718 D40 -1.62107 0.00098 0.00000 -0.00720 -0.00731 -1.62837 D41 -3.06370 0.00026 0.00000 0.02114 0.02117 -3.04252 D42 -0.88250 0.00107 0.00000 0.01742 0.01726 -0.86524 D43 1.12384 -0.00010 0.00000 0.00852 0.00855 1.13239 D44 -1.16939 0.00033 0.00000 -0.02633 -0.02615 -1.19554 D45 1.70181 -0.00002 0.00000 -0.00338 -0.00310 1.69871 D46 -3.00536 0.00078 0.00000 -0.00588 -0.00608 -3.01144 D47 -0.13416 0.00043 0.00000 0.01707 0.01697 -0.11719 D48 0.67959 -0.00005 0.00000 -0.06418 -0.06469 0.61490 D49 -2.73240 -0.00040 0.00000 -0.04123 -0.04163 -2.77403 D50 -0.61836 -0.00051 0.00000 0.02874 0.02848 -0.58988 D51 -2.62454 -0.00158 0.00000 0.03121 0.03100 -2.59353 D52 1.57504 -0.00199 0.00000 0.01522 0.01504 1.59008 D53 -2.91438 0.00246 0.00000 0.10568 0.10569 -2.80868 D54 1.36263 0.00139 0.00000 0.10814 0.10822 1.47085 D55 -0.72098 0.00098 0.00000 0.09216 0.09226 -0.62872 D56 0.75402 0.00154 0.00000 0.04820 0.04802 0.80204 D57 -1.25216 0.00048 0.00000 0.05067 0.05055 -1.20161 D58 2.94742 0.00007 0.00000 0.03468 0.03459 2.98201 D59 0.65268 -0.00108 0.00000 -0.01928 -0.01940 0.63328 D60 2.67582 -0.00056 0.00000 -0.01592 -0.01599 2.65983 D61 -1.54368 -0.00124 0.00000 -0.01973 -0.01930 -1.56298 D62 0.14629 -0.00172 0.00000 -0.05692 -0.05708 0.08921 D63 -2.02055 0.00069 0.00000 -0.05380 -0.05392 -2.07447 D64 2.24030 0.00061 0.00000 -0.04858 -0.04868 2.19162 D65 2.32835 -0.00238 0.00000 -0.06487 -0.06521 2.26314 D66 0.16151 0.00002 0.00000 -0.06174 -0.06205 0.09946 D67 -1.86083 -0.00006 0.00000 -0.05652 -0.05681 -1.91764 D68 -1.92255 -0.00237 0.00000 -0.07400 -0.07405 -1.99660 D69 2.19379 0.00003 0.00000 -0.07088 -0.07089 2.12290 D70 0.17145 -0.00004 0.00000 -0.06566 -0.06565 0.10580 D71 -0.61386 0.00456 0.00000 -0.00711 -0.00695 -0.62081 D72 1.57399 0.00332 0.00000 -0.00287 -0.00328 1.57070 D73 -2.65325 0.00339 0.00000 -0.00098 -0.00119 -2.65444 Item Value Threshold Converged? Maximum Force 0.007973 0.000450 NO RMS Force 0.001907 0.000300 NO Maximum Displacement 0.159462 0.001800 NO RMS Displacement 0.035439 0.001200 NO Predicted change in Energy= 1.206481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716886 0.727767 -0.881204 2 6 0 0.707927 -0.651114 -0.993068 3 8 0 1.849003 1.117224 -0.166153 4 1 0 0.380861 1.429745 -1.632633 5 1 0 0.335514 -1.242875 -1.815468 6 8 0 1.804015 -1.175275 -0.329093 7 6 0 2.471928 -0.076656 0.289386 8 1 0 3.530454 -0.076893 -0.005649 9 1 0 2.382762 -0.158451 1.380017 10 6 0 -0.795488 -0.799481 1.449956 11 6 0 -1.169330 -1.367853 0.246636 12 6 0 -0.990485 1.354118 0.414403 13 6 0 -0.706350 0.603421 1.545227 14 1 0 -0.371846 -1.422346 2.234693 15 1 0 -1.091243 -2.446699 0.123512 16 1 0 -0.808225 2.427815 0.435336 17 1 0 -0.208121 1.060050 2.396857 18 6 0 -2.070578 0.891836 -0.546387 19 1 0 -1.947619 1.376611 -1.523463 20 1 0 -3.034987 1.247689 -0.159939 21 6 0 -2.122670 -0.659485 -0.692802 22 1 0 -1.925843 -0.969337 -1.728270 23 1 0 -3.143345 -1.005423 -0.478015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383440 0.000000 3 O 1.394511 2.261164 0.000000 4 H 1.081819 2.201361 2.098493 0.000000 5 H 2.213984 1.079451 3.252838 2.679251 0.000000 6 O 2.260143 1.384564 2.298722 3.242023 2.090544 7 C 2.257774 2.255302 1.421583 3.214959 3.217878 8 H 3.054543 3.044894 2.068563 3.851879 3.852609 9 H 2.945105 2.946069 2.074340 3.950447 3.946939 10 C 3.170815 2.872392 3.644022 3.981909 3.484072 11 C 3.036685 2.361075 3.931455 3.709622 2.555866 12 C 2.232941 2.981029 2.907895 2.465089 3.670827 13 C 2.815782 3.164962 3.118116 3.458848 3.973483 14 H 3.939180 3.489865 4.140731 4.863867 4.115383 15 H 3.788934 2.776309 4.629309 4.503105 2.691556 16 H 2.636172 3.717373 3.023293 2.585839 4.455135 17 H 3.422241 3.906254 3.286952 4.089054 4.831427 18 C 2.812291 3.209410 3.944426 2.734745 3.457867 19 H 2.816573 3.383033 4.040286 2.331643 3.487072 20 H 3.855787 4.278897 4.885736 3.724243 4.505992 21 C 3.165919 2.846490 4.382720 3.393498 2.764668 22 H 3.252953 2.752913 4.587309 3.329508 2.279509 23 H 4.250635 3.901681 5.433823 4.436577 3.734653 6 7 8 9 10 6 O 0.000000 7 C 1.426740 0.000000 8 H 2.071629 1.098873 0.000000 9 H 2.071217 1.097323 1.801088 0.000000 10 C 3.172326 3.541949 4.621113 3.243005 0.000000 11 C 3.034689 3.863648 4.880389 3.919766 1.382311 12 C 3.841855 3.748472 4.760580 3.820873 2.397579 13 C 3.602606 3.484407 4.562735 3.185963 1.408956 14 H 3.371709 3.698940 4.696522 3.148932 1.087771 15 H 3.194353 4.282617 5.195454 4.345526 2.135475 16 H 4.515574 4.129537 5.029132 4.214687 3.383054 17 H 4.059086 3.593911 4.587114 3.038319 2.167827 18 C 4.396890 4.719200 5.709850 4.964511 2.910634 19 H 4.691844 4.993075 5.867343 5.434962 3.860570 20 H 5.414361 5.681715 6.699502 5.805230 3.434824 21 C 3.977082 4.734417 5.724456 4.984629 2.524366 22 H 3.988978 4.920183 5.790945 5.374296 3.377524 23 H 4.952515 5.743066 6.754620 5.891308 3.044982 11 12 13 14 15 11 C 0.000000 12 C 2.732994 0.000000 13 C 2.405537 1.386738 0.000000 14 H 2.142737 3.377118 2.165870 0.000000 15 H 1.088654 3.813264 3.387130 2.454367 0.000000 16 H 3.817473 1.089258 2.137907 4.272219 4.892670 17 H 3.382615 2.151440 1.087205 2.493069 4.271451 18 C 2.558774 1.517703 2.513791 3.996941 3.543117 19 H 3.357240 2.161466 3.399328 4.943780 4.250130 20 H 3.238369 2.126308 2.957231 4.467176 4.184135 21 C 1.514326 2.561707 2.934223 3.495364 2.219086 22 H 2.152064 3.296117 3.830994 4.280794 2.511623 23 H 2.133825 3.316422 3.552581 3.900489 2.578805 16 17 18 19 20 16 H 0.000000 17 H 2.465455 0.000000 18 C 2.217329 3.487079 0.000000 19 H 2.498028 4.300578 1.097636 0.000000 20 H 2.589502 3.816226 1.098206 1.748767 0.000000 21 C 3.540040 4.020981 1.559086 2.205975 2.180270 22 H 4.179821 4.907713 2.209471 2.354971 2.933439 23 H 4.251367 4.598544 2.180619 2.863007 2.278032 21 22 23 21 C 0.000000 22 H 1.098610 0.000000 23 H 1.098902 1.745495 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 0.737061 0.693065 -0.900815 2 6 0 0.753234 -0.689778 -0.938112 3 8 0 1.840639 1.139910 -0.174793 4 1 0 0.413017 1.347800 -1.698719 5 1 0 0.415366 -1.331163 -1.737914 6 8 0 1.836752 -1.158463 -0.214690 7 6 0 2.468160 -0.016825 0.362869 8 1 0 3.535039 -0.014494 0.099644 9 1 0 2.347179 -0.041560 1.453222 10 6 0 -0.821233 -0.733032 1.463932 11 6 0 -1.149319 -1.371515 0.282626 12 6 0 -1.018566 1.358231 0.308050 13 6 0 -0.757149 0.674297 1.485733 14 1 0 -0.411884 -1.305471 2.293385 15 1 0 -1.050535 -2.453892 0.220423 16 1 0 -0.853967 2.434509 0.276219 17 1 0 -0.292298 1.184518 2.325735 18 6 0 -2.061533 0.826404 -0.657767 19 1 0 -1.916579 1.260154 -1.655592 20 1 0 -3.042731 1.185659 -0.319770 21 6 0 -2.084699 -0.731206 -0.721491 22 1 0 -1.851626 -1.092667 -1.732414 23 1 0 -3.105856 -1.082809 -0.518510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9229943 1.0076094 0.9410315 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6236733208 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 0.020747 -0.005362 -0.007456 Ang= 2.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489980315 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001105720 0.002661653 -0.000067233 2 6 -0.001102505 -0.001416813 0.000840735 3 8 -0.000666517 -0.000667365 -0.000564391 4 1 0.001346337 -0.000109252 -0.000187074 5 1 -0.000042940 -0.000204303 -0.000379821 6 8 0.000498874 0.000147472 0.000855725 7 6 0.000858112 -0.000461067 -0.000048190 8 1 0.000100863 -0.000004232 -0.000130473 9 1 0.000151493 0.000134739 -0.000091924 10 6 -0.000364708 -0.000300406 0.001575572 11 6 0.001618280 0.000835170 -0.001969450 12 6 -0.000122959 0.000104840 -0.001093277 13 6 -0.001119282 -0.000141011 0.000389020 14 1 0.000161526 -0.000002530 -0.000017720 15 1 0.000058159 -0.000051172 -0.000055061 16 1 0.000455492 -0.000212133 0.000085533 17 1 0.000108071 0.000004533 -0.000017867 18 6 -0.000059036 -0.001142130 0.001090719 19 1 0.000146628 -0.000084443 -0.000216056 20 1 -0.000192016 0.000134804 -0.000126863 21 6 -0.000257008 0.000378652 0.000166248 22 1 -0.000459822 0.000423532 -0.000131193 23 1 -0.000011325 -0.000028539 0.000093039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002661653 RMS 0.000698652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156429 RMS 0.000339633 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02494 -0.00012 0.00185 0.00525 0.00607 Eigenvalues --- 0.00849 0.01026 0.01307 0.01354 0.01662 Eigenvalues --- 0.01729 0.02113 0.02423 0.02518 0.02815 Eigenvalues --- 0.03221 0.03257 0.03773 0.03965 0.04180 Eigenvalues --- 0.04809 0.05935 0.06574 0.06899 0.07009 Eigenvalues --- 0.07845 0.07946 0.08962 0.10253 0.10411 Eigenvalues --- 0.10711 0.10851 0.11213 0.12162 0.12446 Eigenvalues --- 0.15873 0.17953 0.19266 0.22100 0.23591 Eigenvalues --- 0.23768 0.24357 0.26041 0.26700 0.27383 Eigenvalues --- 0.28400 0.29357 0.29971 0.31050 0.32652 Eigenvalues --- 0.33324 0.34036 0.35166 0.35310 0.35401 Eigenvalues --- 0.35911 0.36205 0.38450 0.39302 0.40058 Eigenvalues --- 0.47733 0.53020 0.55120 Eigenvectors required to have negative eigenvalues: D1 D8 D24 D4 D14 1 -0.27067 -0.24179 0.23931 0.23735 0.23346 D6 A8 D55 R7 D54 1 -0.22869 0.22022 0.18271 0.18154 0.17302 RFO step: Lambda0=8.055324197D-05 Lambda=-1.04371228D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06127867 RMS(Int)= 0.02669842 Iteration 2 RMS(Cart)= 0.03488823 RMS(Int)= 0.00346152 Iteration 3 RMS(Cart)= 0.00176615 RMS(Int)= 0.00312388 Iteration 4 RMS(Cart)= 0.00000219 RMS(Int)= 0.00312388 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00312388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61432 0.00116 0.00000 0.00027 0.00209 2.61642 R2 2.63524 -0.00041 0.00000 -0.01222 -0.01110 2.62414 R3 2.04434 -0.00069 0.00000 -0.01113 -0.01159 2.03275 R4 2.03987 0.00034 0.00000 0.00031 -0.00024 2.03962 R5 2.61645 0.00094 0.00000 0.00211 0.00273 2.61918 R6 2.68640 0.00048 0.00000 0.00514 0.00310 2.68950 R7 4.65834 0.00021 0.00000 0.19035 0.18989 4.84824 R8 4.40617 0.00024 0.00000 0.00180 0.00196 4.40813 R9 4.30765 -0.00033 0.00000 0.15067 0.15104 4.45869 R10 2.69615 -0.00012 0.00000 -0.00710 -0.00937 2.68678 R11 2.07657 0.00013 0.00000 0.01039 0.01039 2.08696 R12 2.07364 -0.00011 0.00000 -0.00488 -0.00488 2.06876 R13 2.61219 0.00091 0.00000 0.00324 0.00313 2.61532 R14 2.66254 -0.00007 0.00000 0.00231 0.00220 2.66474 R15 2.05559 0.00005 0.00000 -0.00132 -0.00132 2.05427 R16 2.05726 0.00006 0.00000 0.00120 0.00120 2.05846 R17 2.86166 0.00006 0.00000 -0.00076 -0.00087 2.86079 R18 2.62055 0.00037 0.00000 -0.00017 -0.00016 2.62039 R19 2.05840 -0.00013 0.00000 -0.00145 -0.00145 2.05695 R20 2.86804 -0.00041 0.00000 -0.00852 -0.00845 2.85960 R21 2.05452 0.00004 0.00000 0.00056 0.00056 2.05508 R22 2.07423 0.00036 0.00000 0.00393 0.00441 2.07864 R23 2.07531 0.00017 0.00000 0.00183 0.00183 2.07714 R24 2.94624 -0.00076 0.00000 -0.00703 -0.00607 2.94017 R25 2.07607 -0.00040 0.00000 0.00121 0.00167 2.07774 R26 2.07662 0.00004 0.00000 0.00050 0.00050 2.07713 A1 1.90189 -0.00058 0.00000 0.00593 -0.00049 1.90140 A2 2.20009 0.00062 0.00000 0.00008 0.00151 2.20159 A3 2.01209 -0.00015 0.00000 0.00026 0.00509 2.01718 A4 2.22716 -0.00062 0.00000 -0.00375 -0.00222 2.22494 A5 1.91073 -0.00004 0.00000 0.00117 -0.00629 1.90444 A6 2.01633 0.00035 0.00000 0.01339 0.01873 2.03506 A7 1.86033 0.00087 0.00000 0.02079 0.00147 1.86180 A8 1.13303 -0.00069 0.00000 -0.05702 -0.05787 1.07516 A9 1.83680 -0.00065 0.00000 -0.05521 -0.05768 1.77913 A10 0.93337 -0.00011 0.00000 -0.02805 -0.02816 0.90520 A11 1.82072 0.00007 0.00000 -0.01850 -0.02110 1.79962 A12 1.86186 0.00012 0.00000 0.01811 -0.00206 1.85981 A13 1.87826 -0.00033 0.00000 0.01054 -0.00732 1.87093 A14 1.91373 0.00016 0.00000 0.00291 0.00655 1.92027 A15 1.92355 -0.00009 0.00000 -0.01424 -0.00904 1.91451 A16 1.91176 0.00010 0.00000 0.00520 0.00927 1.92103 A17 1.91284 0.00018 0.00000 -0.00429 0.00051 1.91334 A18 1.92315 -0.00003 0.00000 0.00018 -0.00009 1.92306 A19 2.07760 -0.00044 0.00000 -0.01476 -0.01488 2.06272 A20 2.09196 0.00024 0.00000 0.00654 0.00630 2.09826 A21 2.09062 0.00016 0.00000 0.00139 0.00124 2.09186 A22 2.07890 -0.00012 0.00000 -0.00340 -0.00365 2.07525 A23 2.11526 -0.00006 0.00000 -0.00440 -0.00479 2.11047 A24 2.02479 0.00001 0.00000 -0.00471 -0.00473 2.02006 A25 2.18926 0.00006 0.00000 -0.01507 -0.01487 2.17440 A26 1.46322 -0.00005 0.00000 0.00129 0.00149 1.46471 A27 1.45006 0.00020 0.00000 -0.01745 -0.01776 1.43230 A28 2.07562 -0.00010 0.00000 -0.00428 -0.00472 2.07090 A29 2.09111 -0.00020 0.00000 0.00899 0.00885 2.09996 A30 2.01694 0.00025 0.00000 0.01229 0.01214 2.02908 A31 2.06112 0.00003 0.00000 0.00454 0.00469 2.06581 A32 2.09458 -0.00007 0.00000 -0.00410 -0.00418 2.09039 A33 2.10052 -0.00004 0.00000 -0.00282 -0.00291 2.09761 A34 1.92760 -0.00013 0.00000 -0.00964 -0.00971 1.91789 A35 1.87916 -0.00007 0.00000 0.01216 0.01225 1.89141 A36 1.96742 0.00034 0.00000 -0.00075 -0.00142 1.96600 A37 1.84264 0.00009 0.00000 -0.00706 -0.00721 1.83542 A38 1.93864 -0.00028 0.00000 -0.00362 -0.00310 1.93554 A39 1.90299 0.00004 0.00000 0.00940 0.00951 1.91251 A40 1.73515 0.00005 0.00000 0.06104 0.06142 1.79656 A41 1.96726 -0.00014 0.00000 -0.00014 -0.00067 1.96659 A42 1.91770 -0.00025 0.00000 0.00022 -0.00011 1.91759 A43 1.89254 0.00029 0.00000 -0.00304 -0.00294 1.88960 A44 1.94246 0.00027 0.00000 -0.00146 -0.00051 1.94195 A45 1.90277 0.00004 0.00000 0.00772 0.00781 1.91059 A46 1.83573 -0.00021 0.00000 -0.00348 -0.00377 1.83195 A47 1.82103 -0.00072 0.00000 -0.05510 -0.05456 1.76647 D1 -2.55867 0.00046 0.00000 -0.01064 -0.01152 -2.57020 D2 0.02698 -0.00001 0.00000 0.01523 0.01466 0.04164 D3 -0.04559 0.00013 0.00000 0.00017 0.00037 -0.04522 D4 2.54007 -0.00033 0.00000 0.02604 0.02655 2.56662 D5 -0.10723 0.00014 0.00000 0.20345 0.20312 0.09589 D6 -2.69532 0.00009 0.00000 0.19431 0.19380 -2.50153 D7 1.96685 -0.00026 0.00000 0.00475 0.00575 1.97260 D8 1.33777 -0.00007 0.00000 0.04709 0.04638 1.38416 D9 -1.83702 -0.00070 0.00000 0.01784 0.01653 -1.82049 D10 -2.46609 -0.00052 0.00000 0.06018 0.05716 -2.40893 D11 -1.21526 -0.00003 0.00000 -0.01986 -0.01995 -1.23521 D12 2.51033 0.00059 0.00000 -0.04342 -0.04065 2.46968 D13 0.06439 -0.00014 0.00000 -0.22656 -0.22617 -0.16178 D14 2.72426 -0.00087 0.00000 -0.20964 -0.20950 2.51475 D15 0.14548 -0.00019 0.00000 -0.34004 -0.33916 -0.19367 D16 2.22368 -0.00017 0.00000 -0.32599 -0.32865 1.89504 D17 -1.93959 -0.00016 0.00000 -0.33304 -0.33035 -2.26994 D18 0.08053 -0.00002 0.00000 -0.03185 -0.03158 0.04895 D19 2.19843 -0.00016 0.00000 -0.04089 -0.04081 2.15762 D20 -2.04688 0.00006 0.00000 -0.02538 -0.02532 -2.07220 D21 2.43770 -0.00002 0.00000 -0.00952 -0.00925 2.42845 D22 -1.72759 -0.00016 0.00000 -0.01857 -0.01848 -1.74607 D23 0.31028 0.00006 0.00000 -0.00306 -0.00299 0.30730 D24 0.28622 -0.00040 0.00000 -0.05379 -0.05310 0.23312 D25 -0.43878 0.00004 0.00000 0.00300 0.00216 -0.43662 D26 -0.37901 -0.00048 0.00000 -0.03060 -0.03148 -0.41049 D27 -0.12969 0.00028 0.00000 0.34990 0.34808 0.21840 D28 -2.20914 0.00022 0.00000 0.33733 0.33932 -1.86983 D29 1.96220 0.00008 0.00000 0.33654 0.33322 2.29542 D30 2.97834 0.00006 0.00000 0.00094 0.00125 2.97959 D31 -0.55558 -0.00041 0.00000 -0.03667 -0.03639 -0.59197 D32 0.06600 0.00024 0.00000 0.03433 0.03448 0.10048 D33 2.81526 -0.00024 0.00000 -0.00329 -0.00316 2.81210 D34 -0.00851 -0.00016 0.00000 0.01297 0.01292 0.00441 D35 -2.90363 0.00018 0.00000 0.02403 0.02389 -2.87975 D36 2.90401 -0.00032 0.00000 -0.01970 -0.01949 2.88452 D37 0.00889 0.00001 0.00000 -0.00864 -0.00853 0.00036 D38 0.47990 0.00067 0.00000 0.06166 0.06162 0.54151 D39 2.65718 0.00074 0.00000 0.05982 0.06038 2.71756 D40 -1.62837 0.00051 0.00000 0.05413 0.05424 -1.57413 D41 -3.04252 0.00019 0.00000 0.02542 0.02534 -3.01718 D42 -0.86524 0.00025 0.00000 0.02358 0.02410 -0.84114 D43 1.13239 0.00002 0.00000 0.01789 0.01796 1.15035 D44 -1.19554 0.00025 0.00000 0.01634 0.01644 -1.17910 D45 1.69871 -0.00009 0.00000 0.00506 0.00525 1.70396 D46 -3.01144 0.00036 0.00000 0.02947 0.02929 -2.98215 D47 -0.11719 0.00002 0.00000 0.01820 0.01810 -0.09909 D48 0.61490 0.00042 0.00000 -0.01255 -0.01273 0.60217 D49 -2.77403 0.00008 0.00000 -0.02383 -0.02392 -2.79796 D50 -0.58988 0.00004 0.00000 0.02369 0.02354 -0.56634 D51 -2.59353 0.00004 0.00000 0.03034 0.03044 -2.56309 D52 1.59008 -0.00016 0.00000 0.01093 0.01107 1.60115 D53 -2.80868 -0.00010 0.00000 0.04997 0.04989 -2.75879 D54 1.47085 -0.00010 0.00000 0.05663 0.05679 1.52764 D55 -0.62872 -0.00031 0.00000 0.03721 0.03742 -0.59131 D56 0.80204 0.00004 0.00000 0.01370 0.01332 0.81536 D57 -1.20161 0.00004 0.00000 0.02036 0.02022 -1.18140 D58 2.98201 -0.00017 0.00000 0.00094 0.00084 2.98285 D59 0.63328 -0.00003 0.00000 0.00960 0.00982 0.64310 D60 2.65983 -0.00013 0.00000 0.01524 0.01551 2.67535 D61 -1.56298 -0.00018 0.00000 0.02043 0.02102 -1.54196 D62 0.08921 -0.00022 0.00000 -0.05565 -0.05558 0.03363 D63 -2.07447 0.00000 0.00000 -0.05472 -0.05454 -2.12901 D64 2.19162 0.00008 0.00000 -0.05427 -0.05434 2.13728 D65 2.26314 -0.00034 0.00000 -0.07177 -0.07178 2.19136 D66 0.09946 -0.00012 0.00000 -0.07083 -0.07074 0.02872 D67 -1.91764 -0.00004 0.00000 -0.07038 -0.07054 -1.98817 D68 -1.99660 -0.00037 0.00000 -0.07680 -0.07666 -2.07326 D69 2.12290 -0.00015 0.00000 -0.07587 -0.07562 2.04728 D70 0.10580 -0.00007 0.00000 -0.07542 -0.07542 0.03039 D71 -0.62081 0.00065 0.00000 0.01607 0.01587 -0.60494 D72 1.57070 0.00048 0.00000 0.01499 0.01456 1.58526 D73 -2.65444 0.00055 0.00000 0.02139 0.02138 -2.63306 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.615112 0.001800 NO RMS Displacement 0.090817 0.001200 NO Predicted change in Energy=-9.945769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724721 0.728657 -0.860006 2 6 0 0.701375 -0.654827 -0.909020 3 8 0 1.798173 1.133950 -0.077862 4 1 0 0.453725 1.396439 -1.658587 5 1 0 0.376219 -1.277561 -1.728417 6 8 0 1.723675 -1.154367 -0.117577 7 6 0 2.525934 -0.042181 0.257766 8 1 0 3.483986 -0.063595 -0.291158 9 1 0 2.708265 -0.067830 1.336914 10 6 0 -0.851561 -0.830966 1.451803 11 6 0 -1.188257 -1.368637 0.221798 12 6 0 -1.022611 1.340151 0.438898 13 6 0 -0.763025 0.571915 1.563722 14 1 0 -0.428829 -1.463532 2.228264 15 1 0 -1.111778 -2.445862 0.079359 16 1 0 -0.811064 2.407263 0.475454 17 1 0 -0.271553 1.014803 2.426837 18 6 0 -2.066765 0.898598 -0.563423 19 1 0 -1.875666 1.373945 -1.536797 20 1 0 -3.043007 1.287018 -0.240520 21 6 0 -2.142835 -0.648781 -0.706845 22 1 0 -1.962016 -0.962409 -1.745028 23 1 0 -3.163885 -0.987804 -0.481698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384548 0.000000 3 O 1.388636 2.256881 0.000000 4 H 1.075687 2.197924 2.091681 0.000000 5 H 2.213707 1.079322 3.249872 2.676034 0.000000 6 O 2.257186 1.386009 2.289874 3.239459 2.103716 7 C 2.255654 2.250720 1.423224 3.167978 3.176848 8 H 2.926566 2.911053 2.078840 3.630983 3.632856 9 H 3.065175 3.068615 2.067398 4.024930 4.037096 10 C 3.203365 2.831276 3.636187 4.042231 3.438124 11 C 3.037833 2.314948 3.907877 3.725265 2.501844 12 C 2.261470 2.961241 2.875131 2.565576 3.675105 13 C 2.848230 3.124711 3.093608 3.541694 3.944188 14 H 3.959012 3.431314 4.126095 4.905705 4.042031 15 H 3.785855 2.733537 4.616014 4.498281 2.616699 16 H 2.638145 3.685192 2.955605 2.678729 4.454730 17 H 3.446416 3.855152 3.251381 4.166817 4.789643 18 C 2.812337 3.192987 3.902423 2.792866 3.472902 19 H 2.763414 3.339335 3.960200 2.332682 3.483990 20 H 3.858925 4.270603 4.846329 3.774920 4.525705 21 C 3.184913 2.851393 4.370960 3.439602 2.790091 22 H 3.295683 2.808410 4.616621 3.377491 2.359436 23 H 4.267390 3.903039 5.411741 4.489631 3.764386 6 7 8 9 10 6 O 0.000000 7 C 1.421780 0.000000 8 H 2.078126 1.104373 0.000000 9 H 2.065315 1.094743 1.803436 0.000000 10 C 3.033048 3.668157 4.735371 3.642518 0.000000 11 C 2.939462 3.944109 4.878126 4.256580 1.383968 12 C 3.751583 3.812587 4.776285 4.087576 2.401871 13 C 3.462729 3.591641 4.677772 3.537028 1.410120 14 H 3.198722 3.825404 4.859776 3.547372 1.087075 15 H 3.121944 4.363766 5.189751 4.672174 2.135230 16 H 4.411553 4.145205 5.014009 4.387924 3.382459 17 H 3.893620 3.694322 4.759676 3.352513 2.166556 18 C 4.333692 4.759443 5.640104 5.229357 2.920488 19 H 4.621884 4.959834 5.687179 5.599050 3.852552 20 H 5.356933 5.747013 6.665459 6.115639 3.486008 21 C 3.943698 4.805813 5.672420 5.296001 2.521972 22 H 4.033580 4.999970 5.707936 5.666584 3.386757 23 H 4.903934 5.815071 6.714511 6.215775 3.018256 11 12 13 14 15 11 C 0.000000 12 C 2.722518 0.000000 13 C 2.397357 1.386651 0.000000 14 H 2.147473 3.378616 2.167106 0.000000 15 H 1.089290 3.804092 3.381115 2.459509 0.000000 16 H 3.803161 1.088493 2.134277 4.266322 4.878539 17 H 3.373919 2.149847 1.087503 2.491247 4.265306 18 C 2.555133 1.513234 2.516189 4.006995 3.537030 19 H 3.329706 2.152259 3.390345 4.931561 4.217394 20 H 3.272054 2.132237 2.994158 4.527068 4.215016 21 C 1.513866 2.554111 2.923944 3.495211 2.216009 22 H 2.152239 3.309653 3.839214 4.288221 2.500385 23 H 2.131442 3.294227 3.518608 3.879529 2.579120 16 17 18 19 20 16 H 0.000000 17 H 2.457217 0.000000 18 C 2.220838 3.489692 0.000000 19 H 2.500055 4.290986 1.099968 0.000000 20 H 2.597910 3.856145 1.099174 1.746589 0.000000 21 C 3.537068 4.011131 1.555872 2.202639 2.185197 22 H 4.196418 4.916452 2.206924 2.347204 2.914105 23 H 4.240093 4.564603 2.183773 2.889741 2.290763 21 22 23 21 C 0.000000 22 H 1.099492 0.000000 23 H 1.099169 1.743886 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 0.756774 0.758543 -0.860181 2 6 0 0.734721 -0.622492 -0.956247 3 8 0 1.822478 1.137401 -0.054543 4 1 0 0.493006 1.452920 -1.638236 5 1 0 0.417762 -1.217200 -1.799334 6 8 0 1.749727 -1.148278 -0.172453 7 6 0 2.547707 -0.049226 0.247989 8 1 0 3.510961 -0.051771 -0.292173 9 1 0 2.719757 -0.111366 1.327341 10 6 0 -0.840546 -0.878928 1.382320 11 6 0 -1.165181 -1.374715 0.131651 12 6 0 -1.003226 1.325209 0.441947 13 6 0 -0.753918 0.519381 1.542532 14 1 0 -0.424859 -1.537318 2.140910 15 1 0 -1.086704 -2.446476 -0.046457 16 1 0 -0.792674 2.390528 0.516644 17 1 0 -0.270961 0.932911 2.424807 18 6 0 -2.037514 0.917578 -0.584679 19 1 0 -1.837427 1.425678 -1.539525 20 1 0 -3.017021 1.294571 -0.258141 21 6 0 -2.111291 -0.624074 -0.781150 22 1 0 -1.920395 -0.902305 -1.827587 23 1 0 -3.134239 -0.970809 -0.577375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9458507 1.0106384 0.9401866 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6075103112 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999051 -0.043015 -0.002231 0.006470 Ang= -4.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489958586 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164532 -0.004586945 0.005552720 2 6 -0.002854361 -0.002537235 0.000049583 3 8 0.005173840 0.000692064 0.002470169 4 1 -0.003321582 0.003555917 -0.002459936 5 1 0.000482272 -0.000487671 -0.001434634 6 8 0.002380606 -0.000866635 0.000747936 7 6 -0.000765634 0.001319814 -0.000657597 8 1 -0.000628136 0.000120224 -0.000296196 9 1 -0.000315989 -0.000178404 -0.000197121 10 6 0.000906599 0.001609419 -0.001556075 11 6 -0.000028291 -0.000813040 -0.000088269 12 6 0.001448571 0.001029900 -0.000830113 13 6 0.000850648 0.000224957 -0.000260284 14 1 -0.000386273 -0.000103960 0.000154182 15 1 0.000306723 0.000091266 -0.000098701 16 1 -0.000924416 0.000394206 -0.000029546 17 1 -0.000346877 0.000097857 -0.000060574 18 6 -0.001254446 0.001818309 -0.002285033 19 1 -0.000604057 -0.000676860 0.000892720 20 1 0.000057049 -0.000799503 0.000439234 21 6 -0.000221617 -0.001062069 -0.000716259 22 1 0.000128461 0.000690038 0.000268621 23 1 0.000081442 0.000468353 0.000395173 ------------------------------------------------------------------- Cartesian Forces: Max 0.005552720 RMS 0.001571147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008411604 RMS 0.001095459 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 --- -0.02493 -0.00069 0.00270 0.00526 0.00619 Eigenvalues --- 0.00847 0.01026 0.01307 0.01354 0.01667 Eigenvalues --- 0.01734 0.02117 0.02420 0.02515 0.02872 Eigenvalues --- 0.03222 0.03262 0.03774 0.03964 0.04212 Eigenvalues --- 0.04808 0.05944 0.06583 0.06923 0.07013 Eigenvalues --- 0.07851 0.08003 0.08939 0.10184 0.10375 Eigenvalues --- 0.10667 0.10757 0.11210 0.12136 0.12413 Eigenvalues --- 0.15858 0.17870 0.19076 0.22068 0.23645 Eigenvalues --- 0.23763 0.24342 0.26003 0.26631 0.27371 Eigenvalues --- 0.28393 0.29348 0.29966 0.31035 0.32651 Eigenvalues --- 0.32978 0.34033 0.35140 0.35205 0.35380 Eigenvalues --- 0.35910 0.36181 0.38363 0.39281 0.40120 Eigenvalues --- 0.47664 0.52972 0.55109 Eigenvectors required to have negative eigenvalues: D1 D14 D8 D24 D6 1 0.26651 -0.24245 0.23889 -0.23859 0.23670 D4 A8 D55 R7 D54 1 -0.23441 -0.22913 -0.18194 -0.17288 -0.17055 RFO step: Lambda0=5.251103994D-05 Lambda=-2.32712550D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.09832377 RMS(Int)= 0.01783391 Iteration 2 RMS(Cart)= 0.02345790 RMS(Int)= 0.00254703 Iteration 3 RMS(Cart)= 0.00077111 RMS(Int)= 0.00246597 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00246597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61642 0.00166 0.00000 -0.00038 0.00092 2.61733 R2 2.62414 0.00399 0.00000 0.00758 0.00803 2.63217 R3 2.03275 0.00841 0.00000 0.02206 0.02117 2.05392 R4 2.03962 0.00091 0.00000 0.00329 0.00287 2.04249 R5 2.61918 0.00180 0.00000 0.01662 0.01763 2.63681 R6 2.68950 -0.00110 0.00000 -0.00864 -0.01050 2.67900 R7 4.84824 -0.00291 0.00000 -0.09321 -0.09321 4.75502 R8 4.40813 0.00071 0.00000 0.14280 0.14138 4.54951 R9 4.45869 0.00051 0.00000 -0.05611 -0.05472 4.40397 R10 2.68678 0.00063 0.00000 -0.00985 -0.01166 2.67511 R11 2.08696 -0.00040 0.00000 0.00672 0.00672 2.09369 R12 2.06876 -0.00024 0.00000 -0.00325 -0.00325 2.06552 R13 2.61532 0.00012 0.00000 -0.00548 -0.00552 2.60980 R14 2.66474 -0.00031 0.00000 0.00512 0.00496 2.66970 R15 2.05427 0.00002 0.00000 -0.00033 -0.00033 2.05394 R16 2.05846 -0.00006 0.00000 -0.00005 -0.00005 2.05840 R17 2.86079 -0.00017 0.00000 0.00219 0.00215 2.86294 R18 2.62039 -0.00129 0.00000 -0.01103 -0.01114 2.60925 R19 2.05695 0.00021 0.00000 0.00084 0.00084 2.05779 R20 2.85960 0.00060 0.00000 0.00044 0.00039 2.85999 R21 2.05508 -0.00017 0.00000 -0.00126 -0.00126 2.05383 R22 2.07864 -0.00175 0.00000 -0.00282 -0.00204 2.07659 R23 2.07714 -0.00020 0.00000 -0.00030 -0.00030 2.07684 R24 2.94017 0.00068 0.00000 0.00071 0.00192 2.94209 R25 2.07774 -0.00037 0.00000 -0.00563 -0.00488 2.07286 R26 2.07713 -0.00014 0.00000 -0.00188 -0.00188 2.07525 A1 1.90140 0.00043 0.00000 0.00113 -0.00562 1.89578 A2 2.20159 -0.00208 0.00000 0.04151 0.03883 2.24043 A3 2.01718 0.00105 0.00000 0.02842 0.02919 2.04637 A4 2.22494 -0.00003 0.00000 0.02070 0.02050 2.24544 A5 1.90444 -0.00083 0.00000 -0.01584 -0.01998 1.88446 A6 2.03506 0.00050 0.00000 -0.00587 -0.00176 2.03330 A7 1.86180 -0.00132 0.00000 -0.02547 -0.04015 1.82165 A8 1.07516 0.00245 0.00000 0.13913 0.13735 1.21251 A9 1.77913 0.00177 0.00000 0.09177 0.08644 1.86557 A10 0.90520 0.00006 0.00000 -0.00248 -0.00374 0.90147 A11 1.79962 0.00020 0.00000 -0.01537 -0.01840 1.78122 A12 1.85981 -0.00007 0.00000 -0.02106 -0.03459 1.82522 A13 1.87093 0.00185 0.00000 -0.00987 -0.02368 1.84725 A14 1.92027 -0.00073 0.00000 0.00627 0.00936 1.92963 A15 1.91451 -0.00032 0.00000 -0.00468 -0.00096 1.91356 A16 1.92103 -0.00066 0.00000 0.00647 0.00930 1.93033 A17 1.91334 -0.00056 0.00000 -0.00129 0.00265 1.91600 A18 1.92306 0.00045 0.00000 0.00274 0.00253 1.92559 A19 2.06272 0.00116 0.00000 0.00222 0.00177 2.06449 A20 2.09826 -0.00059 0.00000 -0.00117 -0.00109 2.09718 A21 2.09186 -0.00047 0.00000 -0.00146 -0.00118 2.09068 A22 2.07525 0.00031 0.00000 -0.00031 -0.00045 2.07480 A23 2.11047 -0.00063 0.00000 0.00412 0.00441 2.11488 A24 2.02006 0.00038 0.00000 0.00017 0.00007 2.02013 A25 2.17440 -0.00127 0.00000 -0.09229 -0.09298 2.08141 A26 1.46471 0.00090 0.00000 0.01826 0.01965 1.48436 A27 1.43230 0.00026 0.00000 0.03421 0.03319 1.46549 A28 2.07090 0.00003 0.00000 0.01118 0.01033 2.08123 A29 2.09996 0.00011 0.00000 0.00466 0.00560 2.10556 A30 2.02908 -0.00008 0.00000 0.00289 0.00181 2.03089 A31 2.06581 -0.00044 0.00000 0.00841 0.00791 2.07371 A32 2.09039 0.00033 0.00000 -0.00379 -0.00372 2.08667 A33 2.09761 0.00011 0.00000 -0.00131 -0.00097 2.09664 A34 1.91789 -0.00017 0.00000 -0.00553 -0.00616 1.91173 A35 1.89141 -0.00023 0.00000 -0.00057 0.00026 1.89166 A36 1.96600 0.00019 0.00000 0.00547 0.00411 1.97011 A37 1.83542 0.00043 0.00000 0.00455 0.00358 1.83900 A38 1.93554 -0.00013 0.00000 0.00236 0.00421 1.93975 A39 1.91251 -0.00008 0.00000 -0.00647 -0.00616 1.90635 A40 1.79656 -0.00069 0.00000 -0.07073 -0.07058 1.72599 A41 1.96659 -0.00020 0.00000 0.00183 0.00188 1.96847 A42 1.91759 -0.00021 0.00000 0.01142 0.01064 1.92823 A43 1.88960 0.00069 0.00000 -0.00082 -0.00076 1.88884 A44 1.94195 0.00018 0.00000 -0.01529 -0.01460 1.92735 A45 1.91059 -0.00068 0.00000 -0.00444 -0.00466 1.90592 A46 1.83195 0.00026 0.00000 0.00796 0.00808 1.84004 A47 1.76647 0.00098 0.00000 0.02802 0.02799 1.79446 D1 -2.57020 0.00062 0.00000 -0.02351 -0.02446 -2.59465 D2 0.04164 -0.00001 0.00000 -0.02948 -0.03002 0.01162 D3 -0.04522 0.00013 0.00000 0.10391 0.10345 0.05823 D4 2.56662 -0.00050 0.00000 0.09794 0.09788 2.66451 D5 0.09589 -0.00023 0.00000 0.20407 0.20167 0.29755 D6 -2.50153 0.00142 0.00000 0.08517 0.08438 -2.41714 D7 1.97260 0.00000 0.00000 -0.06534 -0.06673 1.90587 D8 1.38416 -0.00073 0.00000 -0.10850 -0.11158 1.27258 D9 -1.82049 -0.00080 0.00000 0.06167 0.06065 -1.75983 D10 -2.40893 -0.00153 0.00000 0.01851 0.01580 -2.39313 D11 -1.23521 0.00097 0.00000 0.01518 0.01522 -1.21999 D12 2.46968 0.00199 0.00000 0.02323 0.02496 2.49464 D13 -0.16178 0.00027 0.00000 -0.15786 -0.15493 -0.31671 D14 2.51475 -0.00040 0.00000 -0.15354 -0.15119 2.36357 D15 -0.19367 0.00021 0.00000 -0.29996 -0.29840 -0.49207 D16 1.89504 0.00011 0.00000 -0.29452 -0.29615 1.59889 D17 -2.26994 -0.00001 0.00000 -0.29011 -0.28756 -2.55750 D18 0.04895 0.00080 0.00000 0.07894 0.07824 0.12719 D19 2.15762 0.00113 0.00000 0.07988 0.07968 2.23730 D20 -2.07220 0.00080 0.00000 0.07235 0.07211 -2.00009 D21 2.42845 0.00015 0.00000 0.03386 0.03354 2.46198 D22 -1.74607 0.00048 0.00000 0.03480 0.03498 -1.71109 D23 0.30730 0.00015 0.00000 0.02727 0.02741 0.33471 D24 0.23312 0.00123 0.00000 0.07688 0.07890 0.31202 D25 -0.43662 -0.00066 0.00000 -0.03544 -0.03619 -0.47280 D26 -0.41049 0.00254 0.00000 -0.03711 -0.03643 -0.44692 D27 0.21840 -0.00001 0.00000 0.28300 0.28198 0.50038 D28 -1.86983 0.00014 0.00000 0.27769 0.27971 -1.59012 D29 2.29542 0.00036 0.00000 0.27098 0.26877 2.56419 D30 2.97959 0.00001 0.00000 -0.00389 -0.00401 2.97558 D31 -0.59197 0.00027 0.00000 0.00663 0.00677 -0.58520 D32 0.10048 -0.00038 0.00000 -0.00195 -0.00175 0.09873 D33 2.81210 -0.00012 0.00000 0.00857 0.00903 2.82113 D34 0.00441 -0.00018 0.00000 0.03337 0.03403 0.03844 D35 -2.87975 -0.00019 0.00000 0.01928 0.01994 -2.85980 D36 2.88452 0.00019 0.00000 0.03148 0.03179 2.91631 D37 0.00036 0.00018 0.00000 0.01739 0.01771 0.01806 D38 0.54151 -0.00035 0.00000 -0.03466 -0.03504 0.50647 D39 2.71756 -0.00042 0.00000 -0.04464 -0.04469 2.67288 D40 -1.57413 0.00016 0.00000 -0.02968 -0.02985 -1.60398 D41 -3.01718 -0.00011 0.00000 -0.02461 -0.02475 -3.04194 D42 -0.84114 -0.00018 0.00000 -0.03459 -0.03439 -0.87553 D43 1.15035 0.00040 0.00000 -0.01963 -0.01956 1.13079 D44 -1.17910 0.00040 0.00000 -0.03007 -0.02895 -1.20805 D45 1.70396 0.00045 0.00000 -0.01629 -0.01519 1.68877 D46 -2.98215 0.00003 0.00000 0.00161 0.00169 -2.98046 D47 -0.09909 0.00007 0.00000 0.01539 0.01545 -0.08364 D48 0.60217 -0.00008 0.00000 -0.04623 -0.04644 0.55573 D49 -2.79796 -0.00004 0.00000 -0.03245 -0.03269 -2.83064 D50 -0.56634 -0.00094 0.00000 -0.07358 -0.07575 -0.64209 D51 -2.56309 -0.00123 0.00000 -0.07574 -0.07688 -2.63998 D52 1.60115 -0.00109 0.00000 -0.07071 -0.07194 1.52921 D53 -2.75879 0.00038 0.00000 0.01340 0.01238 -2.74642 D54 1.52764 0.00009 0.00000 0.01123 0.01125 1.53888 D55 -0.59131 0.00023 0.00000 0.01626 0.01619 -0.57511 D56 0.81536 0.00024 0.00000 -0.03535 -0.03647 0.77888 D57 -1.18140 -0.00005 0.00000 -0.03752 -0.03761 -1.21900 D58 2.98285 0.00009 0.00000 -0.03249 -0.03266 2.95018 D59 0.64310 0.00044 0.00000 0.03944 0.03849 0.68159 D60 2.67535 0.00032 0.00000 0.03855 0.03773 2.71307 D61 -1.54196 0.00041 0.00000 0.03472 0.03466 -1.50730 D62 0.03363 -0.00041 0.00000 0.02144 0.02179 0.05542 D63 -2.12901 -0.00012 0.00000 0.01672 0.01755 -2.11146 D64 2.13728 -0.00013 0.00000 0.01853 0.01882 2.15611 D65 2.19136 -0.00059 0.00000 0.02001 0.01994 2.21130 D66 0.02872 -0.00030 0.00000 0.01528 0.01570 0.04442 D67 -1.98817 -0.00032 0.00000 0.01709 0.01698 -1.97119 D68 -2.07326 -0.00019 0.00000 0.02306 0.02305 -2.05022 D69 2.04728 0.00010 0.00000 0.01834 0.01881 2.06608 D70 0.03039 0.00008 0.00000 0.02015 0.02008 0.05047 D71 -0.60494 0.00158 0.00000 0.09061 0.09081 -0.51412 D72 1.58526 0.00130 0.00000 0.09035 0.09045 1.67571 D73 -2.63306 0.00073 0.00000 0.08188 0.08212 -2.55094 Item Value Threshold Converged? Maximum Force 0.008412 0.000450 NO RMS Force 0.001095 0.000300 NO Maximum Displacement 0.616606 0.001800 NO RMS Displacement 0.110686 0.001200 NO Predicted change in Energy=-2.016271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768666 0.685610 -0.753016 2 6 0 0.723855 -0.695420 -0.848235 3 8 0 1.802148 1.038495 0.111572 4 1 0 0.463526 1.422973 -1.490928 5 1 0 0.424045 -1.304789 -1.689069 6 8 0 1.724788 -1.216272 -0.027368 7 6 0 2.602222 -0.128597 0.198505 8 1 0 3.403552 -0.108863 -0.566343 9 1 0 3.034559 -0.203877 1.199566 10 6 0 -0.875102 -0.768565 1.452130 11 6 0 -1.161562 -1.322123 0.219731 12 6 0 -1.138382 1.401217 0.449415 13 6 0 -0.840525 0.639489 1.561860 14 1 0 -0.446137 -1.382244 2.239998 15 1 0 -1.038194 -2.395808 0.083830 16 1 0 -0.968503 2.476391 0.479813 17 1 0 -0.369229 1.098408 2.427013 18 6 0 -2.130122 0.906429 -0.581190 19 1 0 -1.943401 1.407693 -1.541096 20 1 0 -3.136090 1.226989 -0.276066 21 6 0 -2.112660 -0.641871 -0.743545 22 1 0 -1.871992 -0.915672 -1.778111 23 1 0 -3.122242 -1.035203 -0.564587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385034 0.000000 3 O 1.392883 2.256193 0.000000 4 H 1.086890 2.228994 2.123143 0.000000 5 H 2.226353 1.080842 3.260745 2.735234 0.000000 6 O 2.248975 1.395341 2.260368 3.270842 2.112112 7 C 2.220417 2.223784 1.417668 3.136172 3.113008 8 H 2.758379 2.757588 2.083385 3.441676 3.401208 9 H 3.120582 3.126413 2.060596 4.061479 4.046110 10 C 3.111151 2.802444 3.497174 3.905938 3.441286 11 C 2.950086 2.255683 3.790488 3.619781 2.481525 12 C 2.365326 3.089936 2.982016 2.516249 3.786391 13 C 2.819623 3.168253 3.040767 3.410852 3.993482 14 H 3.835348 3.373098 3.930008 4.755685 4.025020 15 H 3.668814 2.620092 4.456765 4.395238 2.543941 16 H 2.782898 3.832515 3.143191 2.654094 4.576086 17 H 3.402616 3.891003 3.174861 4.018593 4.831850 18 C 2.912260 3.283659 3.995010 2.796685 3.555369 19 H 2.915096 3.466612 4.110567 2.407499 3.603368 20 H 3.970856 4.349967 4.957014 3.804147 4.591409 21 C 3.172434 2.838951 4.345179 3.385099 2.787175 22 H 3.253921 2.766153 4.570446 3.317586 2.330478 23 H 4.258623 3.871481 5.385817 4.445050 3.730052 6 7 8 9 10 6 O 0.000000 7 C 1.415608 0.000000 8 H 2.082090 1.107931 0.000000 9 H 2.060537 1.093026 1.806549 0.000000 10 C 3.024695 3.751388 4.776643 3.958296 0.000000 11 C 2.898841 3.948548 4.788547 4.451740 1.381048 12 C 3.908492 4.049124 4.892982 4.533485 2.404726 13 C 3.542644 3.781693 4.806399 3.982311 1.412746 14 H 3.143471 3.877089 4.931243 3.819200 1.086899 15 H 3.006284 4.290225 5.038051 4.757809 2.132314 16 H 4.598566 4.428902 5.185831 4.870973 3.388785 17 H 3.970723 3.911690 4.965034 3.845562 2.166077 18 C 4.435415 4.906555 5.626063 5.574746 2.918058 19 H 4.757329 5.103831 5.642694 5.906647 3.851852 20 H 5.446055 5.915324 6.680994 6.503982 3.475768 21 C 3.945738 4.835393 5.544735 5.519183 2.523606 22 H 4.011520 4.954300 5.472722 5.783378 3.383768 23 H 4.880070 5.845830 6.591213 6.458292 3.031152 11 12 13 14 15 11 C 0.000000 12 C 2.733107 0.000000 13 C 2.398395 1.380755 0.000000 14 H 2.144045 3.381279 2.168598 0.000000 15 H 1.089261 3.815899 3.381815 2.454975 0.000000 16 H 3.812299 1.088937 2.135747 4.273194 4.888761 17 H 3.370291 2.143405 1.086838 2.488880 4.259996 18 C 2.558520 1.513442 2.515349 4.004114 3.541091 19 H 3.341209 2.147145 3.381540 4.931757 4.233959 20 H 3.262292 2.132490 2.998792 4.513815 4.201828 21 C 1.515001 2.558628 2.928328 3.496710 2.217052 22 H 2.159001 3.296669 3.825945 4.289050 2.520486 23 H 2.131136 3.301521 3.540141 3.892001 2.571954 16 17 18 19 20 16 H 0.000000 17 H 2.459584 0.000000 18 C 2.222581 3.490972 0.000000 19 H 2.485280 4.280137 1.098886 0.000000 20 H 2.613579 3.870231 1.099014 1.747988 0.000000 21 C 3.539670 4.015042 1.556887 2.205777 2.181418 22 H 4.173800 4.898763 2.195291 2.336515 2.906042 23 H 4.249783 4.591410 2.180484 2.882876 2.280559 21 22 23 21 C 0.000000 22 H 1.096911 0.000000 23 H 1.098176 1.746440 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 0.748184 0.624676 -0.910039 2 6 0 0.790278 -0.756544 -0.816352 3 8 0 1.761072 1.155457 -0.114770 4 1 0 0.393865 1.234263 -1.737198 5 1 0 0.525894 -1.492208 -1.562756 6 8 0 1.825681 -1.097630 0.054613 7 6 0 2.633638 0.062953 0.119418 8 1 0 3.428779 0.027909 -0.651318 9 1 0 3.074226 0.151731 1.115764 10 6 0 -0.790821 -0.614506 1.493116 11 6 0 -1.047116 -1.347518 0.351056 12 6 0 -1.194996 1.377869 0.208673 13 6 0 -0.844773 0.794776 1.410268 14 1 0 -0.320520 -1.087321 2.351377 15 1 0 -0.856770 -2.419976 0.360556 16 1 0 -1.093236 2.455599 0.090666 17 1 0 -0.399638 1.395628 2.198969 18 6 0 -2.157986 0.686749 -0.732342 19 1 0 -2.007487 1.063133 -1.753731 20 1 0 -3.180854 0.982923 -0.460581 21 6 0 -2.043471 -0.865146 -0.683266 22 1 0 -1.790503 -1.261921 -1.674119 23 1 0 -3.025403 -1.292234 -0.439553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9833074 0.9902402 0.9166544 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0862080636 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995948 0.086082 0.000514 -0.026034 Ang= 10.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489222390 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001043790 0.002446530 -0.008849782 2 6 -0.001304105 0.005949023 0.002544618 3 8 0.001507942 0.003373887 -0.001553355 4 1 0.002566853 -0.003357055 0.002141375 5 1 -0.001034835 0.001011468 -0.001055329 6 8 0.004265660 -0.004680823 -0.001745718 7 6 -0.000901869 -0.000499885 0.003871392 8 1 -0.002307238 0.000389239 -0.000163376 9 1 -0.001138472 -0.000098391 0.000157518 10 6 -0.001130325 0.000064360 0.001590976 11 6 -0.000576361 -0.004000962 0.000109133 12 6 -0.000293596 -0.002114177 0.003949044 13 6 -0.000678040 0.000745851 -0.000481191 14 1 0.000140241 0.000178681 -0.000309627 15 1 -0.001273685 -0.000186841 0.000682044 16 1 0.000110729 -0.000175924 -0.000135829 17 1 -0.000164755 0.000170584 0.000206187 18 6 0.002493235 0.001263716 -0.001093453 19 1 -0.000682029 -0.000859632 -0.000293869 20 1 0.000484857 0.000447857 0.000453125 21 6 0.000389307 0.001474025 0.000444561 22 1 0.000449648 -0.001339048 -0.000642871 23 1 0.000120626 -0.000202485 0.000174428 ------------------------------------------------------------------- Cartesian Forces: Max 0.008849782 RMS 0.002073535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008442346 RMS 0.001269513 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 --- -0.02519 0.00195 0.00262 0.00536 0.00623 Eigenvalues --- 0.00849 0.01054 0.01311 0.01356 0.01677 Eigenvalues --- 0.01742 0.02124 0.02420 0.02530 0.03048 Eigenvalues --- 0.03225 0.03277 0.03801 0.03972 0.04324 Eigenvalues --- 0.04869 0.06062 0.06611 0.06986 0.07071 Eigenvalues --- 0.07865 0.08028 0.09026 0.10164 0.10312 Eigenvalues --- 0.10706 0.10793 0.11216 0.12159 0.12446 Eigenvalues --- 0.15914 0.17922 0.18924 0.22186 0.23538 Eigenvalues --- 0.23775 0.24384 0.25880 0.26326 0.27371 Eigenvalues --- 0.28400 0.29349 0.29968 0.30992 0.31945 Eigenvalues --- 0.32654 0.34040 0.34971 0.35178 0.35376 Eigenvalues --- 0.35911 0.36160 0.38172 0.39203 0.40482 Eigenvalues --- 0.47434 0.53030 0.55138 Eigenvectors required to have negative eigenvalues: D1 D8 D4 D24 A8 1 -0.27352 -0.26079 0.24831 0.24550 0.22719 D14 D6 D55 D7 D54 1 0.22341 -0.22086 0.18056 -0.17734 0.17069 RFO step: Lambda0=1.821824908D-04 Lambda=-2.69196576D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05041861 RMS(Int)= 0.00211906 Iteration 2 RMS(Cart)= 0.00278053 RMS(Int)= 0.00068176 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00068176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61733 -0.00167 0.00000 -0.00187 -0.00137 2.61597 R2 2.63217 0.00056 0.00000 0.00180 0.00206 2.63423 R3 2.05392 -0.00844 0.00000 -0.00899 -0.00912 2.04481 R4 2.04249 0.00114 0.00000 0.00009 0.00002 2.04251 R5 2.63681 0.00243 0.00000 -0.00058 -0.00042 2.63639 R6 2.67900 0.00046 0.00000 0.00596 0.00546 2.68447 R7 4.75502 0.00383 0.00000 0.01108 0.01116 4.76618 R8 4.54951 -0.00093 0.00000 -0.02432 -0.02456 4.52495 R9 4.40397 -0.00054 0.00000 -0.02873 -0.02848 4.37548 R10 2.67511 -0.00012 0.00000 0.00925 0.00869 2.68381 R11 2.09369 -0.00155 0.00000 -0.00670 -0.00670 2.08698 R12 2.06552 -0.00030 0.00000 0.00034 0.00034 2.06586 R13 2.60980 0.00123 0.00000 0.00460 0.00452 2.61433 R14 2.66970 0.00123 0.00000 -0.00230 -0.00235 2.66735 R15 2.05394 -0.00027 0.00000 0.00018 0.00018 2.05412 R16 2.05840 -0.00004 0.00000 -0.00048 -0.00048 2.05792 R17 2.86294 0.00093 0.00000 0.00099 0.00094 2.86388 R18 2.60925 0.00004 0.00000 0.00396 0.00399 2.61324 R19 2.05779 -0.00016 0.00000 -0.00032 -0.00032 2.05747 R20 2.85999 -0.00013 0.00000 0.00222 0.00223 2.86223 R21 2.05383 0.00016 0.00000 0.00046 0.00046 2.05429 R22 2.07659 0.00020 0.00000 -0.00192 -0.00203 2.07456 R23 2.07684 -0.00019 0.00000 -0.00019 -0.00019 2.07664 R24 2.94209 0.00044 0.00000 0.00041 0.00062 2.94271 R25 2.07286 0.00119 0.00000 0.00329 0.00344 2.07630 R26 2.07525 -0.00001 0.00000 0.00073 0.00073 2.07599 A1 1.89578 0.00035 0.00000 0.01036 0.00895 1.90473 A2 2.24043 0.00147 0.00000 -0.01088 -0.01078 2.22965 A3 2.04637 -0.00139 0.00000 -0.01377 -0.01307 2.03330 A4 2.24544 -0.00102 0.00000 -0.02151 -0.02133 2.22411 A5 1.88446 0.00159 0.00000 0.01255 0.01076 1.89522 A6 2.03330 -0.00071 0.00000 -0.00739 -0.00646 2.02683 A7 1.82165 -0.00099 0.00000 0.02198 0.01790 1.83955 A8 1.21251 -0.00109 0.00000 -0.05332 -0.05361 1.15890 A9 1.86557 -0.00064 0.00000 -0.03505 -0.03546 1.83011 A10 0.90147 -0.00005 0.00000 0.00551 0.00545 0.90691 A11 1.78122 0.00018 0.00000 0.00969 0.00880 1.79002 A12 1.82522 -0.00220 0.00000 0.02297 0.01872 1.84394 A13 1.84725 0.00237 0.00000 0.02699 0.02304 1.87029 A14 1.92963 -0.00232 0.00000 -0.01726 -0.01633 1.91331 A15 1.91356 0.00027 0.00000 0.00021 0.00125 1.91480 A16 1.93033 -0.00136 0.00000 -0.01575 -0.01478 1.91555 A17 1.91600 -0.00039 0.00000 -0.00282 -0.00184 1.91416 A18 1.92559 0.00145 0.00000 0.00913 0.00904 1.93463 A19 2.06449 -0.00011 0.00000 0.00495 0.00487 2.06936 A20 2.09718 -0.00008 0.00000 -0.00203 -0.00202 2.09515 A21 2.09068 0.00012 0.00000 -0.00075 -0.00073 2.08995 A22 2.07480 0.00077 0.00000 0.00125 0.00123 2.07604 A23 2.11488 -0.00137 0.00000 -0.00572 -0.00574 2.10913 A24 2.02013 0.00046 0.00000 0.00023 0.00021 2.02034 A25 2.08141 0.00255 0.00000 0.05146 0.05160 2.13301 A26 1.48436 -0.00112 0.00000 -0.01573 -0.01559 1.46877 A27 1.46549 -0.00089 0.00000 -0.00561 -0.00591 1.45958 A28 2.08123 0.00036 0.00000 -0.00180 -0.00206 2.07917 A29 2.10556 -0.00028 0.00000 -0.00742 -0.00760 2.09797 A30 2.03089 -0.00037 0.00000 -0.00339 -0.00358 2.02732 A31 2.07371 0.00069 0.00000 -0.00438 -0.00433 2.06939 A32 2.08667 -0.00020 0.00000 0.00289 0.00285 2.08951 A33 2.09664 -0.00033 0.00000 0.00140 0.00139 2.09803 A34 1.91173 0.00087 0.00000 0.01322 0.01314 1.92487 A35 1.89166 -0.00030 0.00000 -0.00850 -0.00838 1.88328 A36 1.97011 -0.00029 0.00000 -0.00017 -0.00033 1.96978 A37 1.83900 -0.00049 0.00000 0.00041 0.00036 1.83936 A38 1.93975 0.00028 0.00000 -0.00317 -0.00307 1.93668 A39 1.90635 -0.00009 0.00000 -0.00203 -0.00200 1.90435 A40 1.72599 0.00093 0.00000 0.01099 0.01078 1.73676 A41 1.96847 0.00121 0.00000 0.00030 0.00036 1.96882 A42 1.92823 0.00115 0.00000 -0.00219 -0.00241 1.92582 A43 1.88884 -0.00184 0.00000 -0.00216 -0.00218 1.88666 A44 1.92735 -0.00147 0.00000 0.00631 0.00642 1.93377 A45 1.90592 0.00044 0.00000 -0.00039 -0.00043 1.90549 A46 1.84004 0.00045 0.00000 -0.00221 -0.00212 1.83791 A47 1.79446 0.00024 0.00000 -0.00148 -0.00185 1.79261 D1 -2.59465 -0.00047 0.00000 0.02617 0.02590 -2.56876 D2 0.01162 -0.00083 0.00000 -0.00743 -0.00758 0.00404 D3 0.05823 0.00004 0.00000 -0.00890 -0.00922 0.04901 D4 2.66451 -0.00032 0.00000 -0.04250 -0.04271 2.62180 D5 0.29755 -0.00068 0.00000 -0.08759 -0.08806 0.20950 D6 -2.41714 -0.00197 0.00000 -0.05690 -0.05720 -2.47434 D7 1.90587 -0.00047 0.00000 0.00758 0.00741 1.91328 D8 1.27258 0.00005 0.00000 0.01731 0.01676 1.28933 D9 -1.75983 0.00057 0.00000 -0.02443 -0.02478 -1.78461 D10 -2.39313 0.00109 0.00000 -0.01470 -0.01543 -2.40856 D11 -1.21999 -0.00134 0.00000 -0.04404 -0.04414 -1.26413 D12 2.49464 -0.00152 0.00000 -0.01249 -0.01233 2.48231 D13 -0.31671 0.00204 0.00000 0.09993 0.10052 -0.21619 D14 2.36357 0.00152 0.00000 0.06505 0.06530 2.42886 D15 -0.49207 0.00116 0.00000 0.15004 0.15036 -0.34171 D16 1.59889 -0.00031 0.00000 0.13789 0.13727 1.73616 D17 -2.55750 0.00016 0.00000 0.13818 0.13876 -2.41874 D18 0.12719 -0.00132 0.00000 -0.02245 -0.02226 0.10493 D19 2.23730 -0.00098 0.00000 -0.02195 -0.02194 2.21536 D20 -2.00009 -0.00103 0.00000 -0.02198 -0.02196 -2.02205 D21 2.46198 -0.00083 0.00000 -0.01518 -0.01494 2.44705 D22 -1.71109 -0.00048 0.00000 -0.01468 -0.01462 -1.72571 D23 0.33471 -0.00054 0.00000 -0.01471 -0.01464 0.32006 D24 0.31202 -0.00024 0.00000 -0.01736 -0.01732 0.29470 D25 -0.47280 0.00084 0.00000 0.02018 0.02008 -0.45272 D26 -0.44692 -0.00119 0.00000 0.03917 0.03926 -0.40766 D27 0.50038 -0.00213 0.00000 -0.15487 -0.15525 0.34513 D28 -1.59012 -0.00003 0.00000 -0.14173 -0.14117 -1.73129 D29 2.56419 -0.00069 0.00000 -0.14094 -0.14161 2.42258 D30 2.97558 0.00027 0.00000 0.01338 0.01335 2.98893 D31 -0.58520 0.00001 0.00000 0.00196 0.00194 -0.58326 D32 0.09873 0.00052 0.00000 0.00434 0.00436 0.10309 D33 2.82113 0.00026 0.00000 -0.00708 -0.00705 2.81408 D34 0.03844 0.00076 0.00000 -0.01550 -0.01544 0.02300 D35 -2.85980 0.00009 0.00000 -0.01529 -0.01521 -2.87502 D36 2.91631 0.00048 0.00000 -0.00670 -0.00668 2.90963 D37 0.01806 -0.00019 0.00000 -0.00649 -0.00646 0.01161 D38 0.50647 -0.00049 0.00000 0.00064 0.00059 0.50707 D39 2.67288 -0.00065 0.00000 0.00746 0.00744 2.68031 D40 -1.60398 -0.00054 0.00000 0.00243 0.00240 -1.60158 D41 -3.04194 -0.00065 0.00000 -0.01016 -0.01018 -3.05211 D42 -0.87553 -0.00081 0.00000 -0.00333 -0.00333 -0.87886 D43 1.13079 -0.00070 0.00000 -0.00837 -0.00837 1.12242 D44 -1.20805 -0.00053 0.00000 0.00215 0.00240 -1.20565 D45 1.68877 0.00016 0.00000 0.00215 0.00238 1.69115 D46 -2.98046 -0.00103 0.00000 -0.01091 -0.01091 -2.99137 D47 -0.08364 -0.00034 0.00000 -0.01091 -0.01093 -0.09457 D48 0.55573 -0.00010 0.00000 0.02618 0.02609 0.58182 D49 -2.83064 0.00059 0.00000 0.02618 0.02607 -2.80457 D50 -0.64209 0.00118 0.00000 0.02815 0.02797 -0.61412 D51 -2.63998 0.00148 0.00000 0.02530 0.02523 -2.61474 D52 1.52921 0.00198 0.00000 0.03388 0.03371 1.56293 D53 -2.74642 -0.00122 0.00000 -0.02760 -0.02762 -2.77404 D54 1.53888 -0.00092 0.00000 -0.03045 -0.03036 1.50853 D55 -0.57511 -0.00041 0.00000 -0.02187 -0.02187 -0.59699 D56 0.77888 -0.00048 0.00000 0.00808 0.00796 0.78684 D57 -1.21900 -0.00018 0.00000 0.00523 0.00522 -1.21378 D58 2.95018 0.00033 0.00000 0.01381 0.01370 2.96389 D59 0.68159 -0.00042 0.00000 -0.02340 -0.02349 0.65810 D60 2.71307 -0.00062 0.00000 -0.02671 -0.02671 2.68636 D61 -1.50730 -0.00087 0.00000 -0.03054 -0.03047 -1.53777 D62 0.05542 0.00057 0.00000 0.00710 0.00722 0.06264 D63 -2.11146 -0.00071 0.00000 0.00496 0.00522 -2.10625 D64 2.15611 -0.00067 0.00000 0.00429 0.00441 2.16052 D65 2.21130 0.00170 0.00000 0.02195 0.02193 2.23324 D66 0.04442 0.00042 0.00000 0.01980 0.01993 0.06434 D67 -1.97119 0.00046 0.00000 0.01914 0.01912 -1.95208 D68 -2.05022 0.00120 0.00000 0.01941 0.01942 -2.03080 D69 2.06608 -0.00008 0.00000 0.01727 0.01741 2.08349 D70 0.05047 -0.00004 0.00000 0.01660 0.01660 0.06707 D71 -0.51412 -0.00344 0.00000 -0.05517 -0.05516 -0.56929 D72 1.67571 -0.00212 0.00000 -0.05180 -0.05179 1.62392 D73 -2.55094 -0.00210 0.00000 -0.05031 -0.05025 -2.60119 Item Value Threshold Converged? Maximum Force 0.008442 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.290895 0.001800 NO RMS Displacement 0.050904 0.001200 NO Predicted change in Energy=-1.503210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755840 0.713834 -0.803844 2 6 0 0.703097 -0.667409 -0.879339 3 8 0 1.810910 1.085999 0.027713 4 1 0 0.460373 1.430314 -1.558974 5 1 0 0.395685 -1.267941 -1.723792 6 8 0 1.724757 -1.195294 -0.089461 7 6 0 2.569196 -0.098426 0.228025 8 1 0 3.445837 -0.095638 -0.443657 9 1 0 2.880624 -0.164374 1.273855 10 6 0 -0.866008 -0.790628 1.455145 11 6 0 -1.172499 -1.349220 0.227158 12 6 0 -1.078967 1.375450 0.438197 13 6 0 -0.803799 0.615574 1.560335 14 1 0 -0.449810 -1.409532 2.245901 15 1 0 -1.081986 -2.427107 0.101057 16 1 0 -0.897698 2.448626 0.467358 17 1 0 -0.330281 1.070800 2.426533 18 6 0 -2.099632 0.897962 -0.573897 19 1 0 -1.933698 1.388102 -1.542102 20 1 0 -3.090173 1.237925 -0.240935 21 6 0 -2.118111 -0.651331 -0.729664 22 1 0 -1.896268 -0.941907 -1.765793 23 1 0 -3.134167 -1.021389 -0.535939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384309 0.000000 3 O 1.393976 2.263722 0.000000 4 H 1.082066 2.218392 2.111890 0.000000 5 H 2.214373 1.080852 3.257556 2.704059 0.000000 6 O 2.256970 1.395120 2.285924 3.263733 2.107783 7 C 2.238924 2.243284 1.420558 3.158726 3.146666 8 H 2.832149 2.835378 2.071580 3.533478 3.509483 9 H 3.098837 3.103372 2.064120 4.052848 4.047057 10 C 3.161776 2.815508 3.567238 3.972001 3.453307 11 C 3.006267 2.281898 3.856268 3.685424 2.504398 12 C 2.312340 3.014121 2.933201 2.522156 3.719719 13 C 2.833985 3.141463 3.067073 3.462950 3.971383 14 H 3.906816 3.412780 4.032232 4.834277 4.061203 15 H 3.749928 2.691511 4.551500 4.473732 2.618635 16 H 2.712866 3.753106 3.063755 2.643357 4.504092 17 H 3.426721 3.875310 3.215473 4.079050 4.818914 18 C 2.870627 3.224743 3.961015 2.794173 3.498571 19 H 2.869369 3.408382 4.071570 2.394503 3.537457 20 H 3.922161 4.292639 4.910791 3.792178 4.541963 21 C 3.182572 2.825220 4.362240 3.416077 2.772663 22 H 3.271161 2.760044 4.590451 3.350218 2.315407 23 H 4.267895 3.868826 5.404867 4.469695 3.732510 6 7 8 9 10 6 O 0.000000 7 C 1.420209 0.000000 8 H 2.072876 1.104384 0.000000 9 H 2.063360 1.093206 1.809430 0.000000 10 C 3.043292 3.712896 4.762402 3.802935 0.000000 11 C 2.918567 3.945221 4.832234 4.350545 1.383442 12 C 3.840315 3.940251 4.838969 4.329867 2.402380 13 C 3.520606 3.696207 4.751970 3.776952 1.411503 14 H 3.198212 3.860728 4.912851 3.686066 1.086995 15 H 3.071070 4.332437 5.121879 4.711443 2.135009 16 H 4.523877 4.308608 5.115616 4.664110 3.386664 17 H 3.960882 3.821975 4.884428 3.628255 2.166914 18 C 4.386611 4.840850 5.635285 5.417167 2.913790 19 H 4.708333 5.061538 5.687484 5.789430 3.856205 20 H 5.396948 5.833885 6.673748 6.317551 3.455231 21 C 3.933623 4.815985 5.598938 5.407270 2.522014 22 H 3.998264 4.962573 5.567971 5.715130 3.385078 23 H 4.882493 5.827852 6.645449 6.339365 3.026914 11 12 13 14 15 11 C 0.000000 12 C 2.734431 0.000000 13 C 2.402856 1.382868 0.000000 14 H 2.145050 3.379313 2.167109 0.000000 15 H 1.089006 3.817475 3.385970 2.456718 0.000000 16 H 3.815343 1.088768 2.136234 4.271908 4.892945 17 H 3.376844 2.146351 1.087083 2.489771 4.267113 18 C 2.559510 1.514624 2.512742 3.999712 3.542210 19 H 3.347034 2.156921 3.390957 4.937372 4.240425 20 H 3.254213 2.127224 2.976474 4.490534 4.193117 21 C 1.515500 2.559601 2.928576 3.494579 2.217438 22 H 2.159073 3.300862 3.831757 4.290058 2.520714 23 H 2.130243 3.304183 3.536189 3.885236 2.567733 16 17 18 19 20 16 H 0.000000 17 H 2.461449 0.000000 18 C 2.221130 3.487558 0.000000 19 H 2.497186 4.292050 1.097812 0.000000 20 H 2.602772 3.841916 1.098913 1.747290 0.000000 21 C 3.540056 4.015426 1.557213 2.203032 2.180149 22 H 4.180887 4.907025 2.201610 2.341021 2.915864 23 H 4.248459 4.584242 2.180737 2.873871 2.278917 21 22 23 21 C 0.000000 22 H 1.098731 0.000000 23 H 1.098564 1.746783 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 0.758160 0.684810 -0.895837 2 6 0 0.752666 -0.699361 -0.877006 3 8 0 1.797342 1.148575 -0.090733 4 1 0 0.440869 1.337672 -1.698311 5 1 0 0.468515 -1.366175 -1.678790 6 8 0 1.789203 -1.137009 -0.052133 7 6 0 2.594842 0.007135 0.190504 8 1 0 3.472989 -0.005909 -0.479087 9 1 0 2.905043 0.023263 1.238651 10 6 0 -0.818672 -0.716763 1.459162 11 6 0 -1.102122 -1.367856 0.271877 12 6 0 -1.101985 1.366462 0.296693 13 6 0 -0.804660 0.694641 1.468263 14 1 0 -0.384151 -1.265782 2.290624 15 1 0 -0.974603 -2.448109 0.219650 16 1 0 -0.957416 2.444694 0.252749 17 1 0 -0.349625 1.223725 2.301787 18 6 0 -2.102632 0.786557 -0.681317 19 1 0 -1.950422 1.214977 -1.680557 20 1 0 -3.105204 1.114389 -0.373124 21 6 0 -2.067912 -0.769474 -0.731083 22 1 0 -1.833058 -1.122218 -1.744801 23 1 0 -3.071398 -1.159956 -0.513403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9585073 0.9996197 0.9268881 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3032392695 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999324 -0.034587 0.000744 0.012440 Ang= -4.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490480186 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001370532 0.001237096 0.000167141 2 6 0.001734991 -0.000129146 0.000871505 3 8 -0.000793142 -0.000592146 -0.000371051 4 1 0.000571996 -0.000789641 0.000037392 5 1 -0.000819270 0.000246586 -0.000695408 6 8 0.000544999 0.000299470 0.000379246 7 6 -0.000461053 -0.000338702 -0.000997104 8 1 0.000549923 -0.000042445 0.000365424 9 1 -0.000214944 0.000029573 -0.000026186 10 6 0.000016397 0.000377051 0.000443274 11 6 -0.000214511 0.000569624 -0.000791817 12 6 0.000011033 -0.000685549 0.000532981 13 6 0.000001550 -0.000134637 -0.000075300 14 1 0.000021663 0.000020402 -0.000020797 15 1 0.000249293 0.000005854 -0.000040441 16 1 0.000014858 -0.000006590 0.000026635 17 1 -0.000075468 0.000002739 0.000044199 18 6 0.000368371 0.000176979 0.000020555 19 1 0.000145002 -0.000077634 -0.000194347 20 1 0.000110991 0.000171260 -0.000006165 21 6 -0.000486439 0.000065435 0.000144220 22 1 0.000179037 -0.000487713 0.000303667 23 1 -0.000084746 0.000082134 -0.000117622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734991 RMS 0.000480932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908144 RMS 0.000221877 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02557 0.00233 0.00333 0.00562 0.00757 Eigenvalues --- 0.00849 0.01058 0.01310 0.01356 0.01676 Eigenvalues --- 0.01743 0.02126 0.02421 0.02534 0.03026 Eigenvalues --- 0.03218 0.03283 0.03816 0.03971 0.04331 Eigenvalues --- 0.04890 0.06054 0.06600 0.06969 0.07045 Eigenvalues --- 0.07877 0.07995 0.09012 0.10177 0.10400 Eigenvalues --- 0.10714 0.10811 0.11213 0.12165 0.12445 Eigenvalues --- 0.15914 0.17933 0.19033 0.22169 0.23634 Eigenvalues --- 0.23801 0.24390 0.25976 0.26506 0.27381 Eigenvalues --- 0.28400 0.29358 0.29970 0.31037 0.32610 Eigenvalues --- 0.32684 0.34043 0.35096 0.35185 0.35378 Eigenvalues --- 0.35911 0.36184 0.38298 0.39237 0.40503 Eigenvalues --- 0.47562 0.53020 0.55133 Eigenvectors required to have negative eigenvalues: D1 D8 D4 D24 A8 1 -0.26856 -0.25435 0.24883 0.24255 0.22995 D14 D6 D55 D7 D54 1 0.22129 -0.21927 0.18066 -0.17421 0.17080 RFO step: Lambda0=3.511161106D-06 Lambda=-2.52583059D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02063116 RMS(Int)= 0.00048187 Iteration 2 RMS(Cart)= 0.00059500 RMS(Int)= 0.00015146 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00015146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61597 0.00002 0.00000 -0.00198 -0.00186 2.61410 R2 2.63423 -0.00091 0.00000 -0.00183 -0.00181 2.63242 R3 2.04481 -0.00087 0.00000 -0.00215 -0.00224 2.04257 R4 2.04251 0.00064 0.00000 0.00191 0.00194 2.04445 R5 2.63639 0.00015 0.00000 -0.00680 -0.00671 2.62969 R6 2.68447 0.00000 0.00000 0.00053 0.00039 2.68486 R7 4.76618 0.00019 0.00000 0.00323 0.00325 4.76944 R8 4.52495 -0.00030 0.00000 -0.07231 -0.07233 4.45262 R9 4.37548 0.00002 0.00000 0.02213 0.02217 4.39765 R10 2.68381 -0.00064 0.00000 -0.00009 -0.00022 2.68358 R11 2.08698 0.00022 0.00000 0.00013 0.00013 2.08712 R12 2.06586 -0.00009 0.00000 0.00138 0.00138 2.06724 R13 2.61433 0.00036 0.00000 -0.00100 -0.00104 2.61329 R14 2.66735 -0.00053 0.00000 -0.00037 -0.00041 2.66695 R15 2.05412 -0.00002 0.00000 0.00020 0.00020 2.05432 R16 2.05792 0.00002 0.00000 0.00006 0.00006 2.05798 R17 2.86388 -0.00039 0.00000 -0.00154 -0.00156 2.86232 R18 2.61324 -0.00029 0.00000 -0.00031 -0.00031 2.61293 R19 2.05747 0.00000 0.00000 0.00033 0.00033 2.05780 R20 2.86223 0.00006 0.00000 -0.00018 -0.00015 2.86208 R21 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R22 2.07456 0.00005 0.00000 0.00108 0.00114 2.07570 R23 2.07664 -0.00005 0.00000 -0.00034 -0.00034 2.07630 R24 2.94271 -0.00013 0.00000 0.00064 0.00072 2.94343 R25 2.07630 -0.00008 0.00000 -0.00081 -0.00084 2.07546 R26 2.07599 0.00003 0.00000 0.00004 0.00004 2.07603 A1 1.90473 -0.00036 0.00000 -0.00405 -0.00453 1.90019 A2 2.22965 0.00021 0.00000 -0.01505 -0.01570 2.21395 A3 2.03330 0.00005 0.00000 -0.00454 -0.00475 2.02855 A4 2.22411 -0.00055 0.00000 -0.00202 -0.00255 2.22157 A5 1.89522 0.00022 0.00000 0.00959 0.00943 1.90465 A6 2.02683 0.00039 0.00000 0.01185 0.01182 2.03865 A7 1.83955 0.00038 0.00000 0.01154 0.01084 1.85039 A8 1.15890 -0.00002 0.00000 -0.01053 -0.01062 1.14828 A9 1.83011 0.00014 0.00000 0.00130 0.00108 1.83119 A10 0.90691 0.00010 0.00000 0.00631 0.00625 0.91317 A11 1.79002 0.00007 0.00000 0.02412 0.02406 1.81408 A12 1.84394 -0.00026 0.00000 0.00407 0.00345 1.84738 A13 1.87029 -0.00003 0.00000 0.00554 0.00483 1.87512 A14 1.91331 0.00028 0.00000 0.00459 0.00477 1.91808 A15 1.91480 -0.00017 0.00000 -0.00244 -0.00230 1.91250 A16 1.91555 0.00035 0.00000 0.00391 0.00398 1.91953 A17 1.91416 -0.00020 0.00000 -0.00409 -0.00384 1.91031 A18 1.93463 -0.00021 0.00000 -0.00707 -0.00708 1.92755 A19 2.06936 -0.00005 0.00000 -0.00080 -0.00083 2.06853 A20 2.09515 0.00005 0.00000 0.00056 0.00057 2.09572 A21 2.08995 -0.00002 0.00000 0.00069 0.00071 2.09066 A22 2.07604 -0.00022 0.00000 -0.00025 -0.00027 2.07577 A23 2.10913 0.00024 0.00000 0.00161 0.00156 2.11069 A24 2.02034 -0.00002 0.00000 0.00265 0.00266 2.02300 A25 2.13301 0.00007 0.00000 0.00446 0.00447 2.13748 A26 1.46877 0.00004 0.00000 0.00779 0.00779 1.47656 A27 1.45958 -0.00020 0.00000 -0.01559 -0.01558 1.44400 A28 2.07917 -0.00012 0.00000 -0.00220 -0.00225 2.07692 A29 2.09797 0.00027 0.00000 0.00595 0.00592 2.10389 A30 2.02732 -0.00014 0.00000 -0.00285 -0.00277 2.02454 A31 2.06939 -0.00021 0.00000 -0.00173 -0.00173 2.06766 A32 2.08951 0.00008 0.00000 0.00133 0.00132 2.09083 A33 2.09803 0.00010 0.00000 0.00007 0.00007 2.09810 A34 1.92487 0.00023 0.00000 -0.00070 -0.00068 1.92419 A35 1.88328 -0.00011 0.00000 0.00003 0.00011 1.88339 A36 1.96978 -0.00004 0.00000 -0.00142 -0.00160 1.96819 A37 1.83936 -0.00004 0.00000 -0.00044 -0.00049 1.83886 A38 1.93668 -0.00018 0.00000 0.00176 0.00188 1.93856 A39 1.90435 0.00014 0.00000 0.00080 0.00083 1.90518 A40 1.73676 -0.00005 0.00000 0.01637 0.01639 1.75316 A41 1.96882 -0.00027 0.00000 -0.00044 -0.00048 1.96834 A42 1.92582 -0.00014 0.00000 -0.00497 -0.00502 1.92080 A43 1.88666 0.00021 0.00000 0.00177 0.00176 1.88842 A44 1.93377 0.00020 0.00000 0.00407 0.00414 1.93791 A45 1.90549 0.00009 0.00000 -0.00021 -0.00018 1.90531 A46 1.83791 -0.00008 0.00000 -0.00020 -0.00021 1.83771 A47 1.79261 0.00028 0.00000 -0.00415 -0.00421 1.78840 D1 -2.56876 -0.00028 0.00000 -0.02629 -0.02629 -2.59505 D2 0.00404 0.00003 0.00000 0.01495 0.01493 0.01897 D3 0.04901 -0.00051 0.00000 -0.07648 -0.07624 -0.02723 D4 2.62180 -0.00020 0.00000 -0.03524 -0.03502 2.58678 D5 0.20950 0.00004 0.00000 -0.05089 -0.05096 0.15854 D6 -2.47434 0.00017 0.00000 -0.00346 -0.00326 -2.47760 D7 1.91328 0.00036 0.00000 0.03944 0.03933 1.95260 D8 1.28933 0.00039 0.00000 0.04246 0.04237 1.33170 D9 -1.78461 0.00002 0.00000 -0.01405 -0.01402 -1.79863 D10 -2.40856 0.00004 0.00000 -0.01103 -0.01098 -2.41953 D11 -1.26413 0.00024 0.00000 0.04093 0.04116 -1.22297 D12 2.48231 -0.00001 0.00000 -0.00188 -0.00165 2.48066 D13 -0.21619 -0.00010 0.00000 0.02775 0.02779 -0.18840 D14 2.42886 -0.00017 0.00000 0.05871 0.05893 2.48780 D15 -0.34171 -0.00018 0.00000 0.06762 0.06777 -0.27394 D16 1.73616 0.00037 0.00000 0.07804 0.07805 1.81421 D17 -2.41874 0.00017 0.00000 0.07065 0.07085 -2.34789 D18 0.10493 0.00000 0.00000 -0.01489 -0.01474 0.09019 D19 2.21536 -0.00010 0.00000 -0.01115 -0.01098 2.20437 D20 -2.02205 -0.00022 0.00000 -0.01276 -0.01258 -2.03463 D21 2.44705 0.00015 0.00000 -0.00514 -0.00517 2.44187 D22 -1.72571 0.00005 0.00000 -0.00141 -0.00142 -1.72713 D23 0.32006 -0.00006 0.00000 -0.00302 -0.00301 0.31705 D24 0.29470 0.00000 0.00000 -0.00850 -0.00841 0.28629 D25 -0.45272 0.00011 0.00000 0.00422 0.00422 -0.44850 D26 -0.40766 0.00040 0.00000 0.01671 0.01659 -0.39108 D27 0.34513 0.00004 0.00000 -0.06043 -0.06033 0.28479 D28 -1.73129 -0.00047 0.00000 -0.07130 -0.07114 -1.80243 D29 2.42258 -0.00030 0.00000 -0.06239 -0.06242 2.36016 D30 2.98893 -0.00014 0.00000 -0.00801 -0.00797 2.98096 D31 -0.58326 -0.00014 0.00000 0.00319 0.00321 -0.58005 D32 0.10309 -0.00007 0.00000 -0.01008 -0.01006 0.09303 D33 2.81408 -0.00007 0.00000 0.00111 0.00112 2.81520 D34 0.02300 -0.00008 0.00000 -0.01179 -0.01179 0.01122 D35 -2.87502 -0.00001 0.00000 -0.01025 -0.01025 -2.88526 D36 2.90963 -0.00014 0.00000 -0.00974 -0.00973 2.89990 D37 0.01161 -0.00007 0.00000 -0.00820 -0.00819 0.00342 D38 0.50707 0.00018 0.00000 0.01666 0.01667 0.52374 D39 2.68031 0.00014 0.00000 0.01787 0.01792 2.69823 D40 -1.60158 0.00009 0.00000 0.01599 0.01599 -1.58559 D41 -3.05211 0.00013 0.00000 0.02685 0.02686 -3.02525 D42 -0.87886 0.00010 0.00000 0.02805 0.02811 -0.85076 D43 1.12242 0.00005 0.00000 0.02618 0.02618 1.14860 D44 -1.20565 0.00010 0.00000 0.01507 0.01509 -1.19056 D45 1.69115 0.00003 0.00000 0.01371 0.01372 1.70487 D46 -2.99137 0.00009 0.00000 0.00287 0.00289 -2.98848 D47 -0.09457 0.00001 0.00000 0.00150 0.00152 -0.09305 D48 0.58182 0.00009 0.00000 0.00125 0.00124 0.58306 D49 -2.80457 0.00001 0.00000 -0.00011 -0.00013 -2.80470 D50 -0.61412 0.00008 0.00000 0.01475 0.01471 -0.59941 D51 -2.61474 0.00007 0.00000 0.01562 0.01560 -2.59915 D52 1.56293 -0.00001 0.00000 0.01548 0.01548 1.57841 D53 -2.77404 0.00005 0.00000 0.01770 0.01769 -2.75635 D54 1.50853 0.00004 0.00000 0.01857 0.01857 1.52710 D55 -0.59699 -0.00004 0.00000 0.01843 0.01846 -0.57853 D56 0.78684 0.00005 0.00000 0.01606 0.01604 0.80288 D57 -1.21378 0.00004 0.00000 0.01693 0.01693 -1.19685 D58 2.96389 -0.00004 0.00000 0.01679 0.01681 2.98070 D59 0.65810 -0.00003 0.00000 -0.00252 -0.00260 0.65550 D60 2.68636 -0.00007 0.00000 -0.00307 -0.00308 2.68328 D61 -1.53777 -0.00001 0.00000 -0.00146 -0.00141 -1.53918 D62 0.06264 -0.00019 0.00000 -0.02551 -0.02549 0.03715 D63 -2.10625 0.00004 0.00000 -0.02175 -0.02170 -2.12795 D64 2.16052 -0.00004 0.00000 -0.02370 -0.02370 2.13682 D65 2.23324 -0.00006 0.00000 -0.02614 -0.02614 2.20710 D66 0.06434 0.00017 0.00000 -0.02238 -0.02235 0.04200 D67 -1.95208 0.00009 0.00000 -0.02433 -0.02434 -1.97642 D68 -2.03080 -0.00012 0.00000 -0.02519 -0.02517 -2.05597 D69 2.08349 0.00010 0.00000 -0.02144 -0.02138 2.06212 D70 0.06707 0.00003 0.00000 -0.02338 -0.02338 0.04370 D71 -0.56929 0.00005 0.00000 -0.01709 -0.01717 -0.58646 D72 1.62392 -0.00025 0.00000 -0.01835 -0.01847 1.60545 D73 -2.60119 -0.00008 0.00000 -0.01663 -0.01667 -2.61786 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.101797 0.001800 NO RMS Displacement 0.020560 0.001200 NO Predicted change in Energy=-1.334994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741614 0.708516 -0.806595 2 6 0 0.719140 -0.671608 -0.897892 3 8 0 1.809756 1.089249 0.002489 4 1 0 0.446091 1.413605 -1.570678 5 1 0 0.382110 -1.267631 -1.735525 6 8 0 1.754841 -1.196274 -0.130744 7 6 0 2.568631 -0.090007 0.230615 8 1 0 3.482247 -0.074969 -0.389788 9 1 0 2.828049 -0.159570 1.291070 10 6 0 -0.860956 -0.795229 1.455117 11 6 0 -1.177783 -1.349303 0.228329 12 6 0 -1.075454 1.371015 0.442540 13 6 0 -0.801189 0.610559 1.564305 14 1 0 -0.437575 -1.416368 2.240432 15 1 0 -1.078776 -2.425599 0.094965 16 1 0 -0.893020 2.444084 0.474669 17 1 0 -0.329278 1.065433 2.431556 18 6 0 -2.092649 0.900753 -0.576293 19 1 0 -1.909803 1.382546 -1.546323 20 1 0 -3.081349 1.257290 -0.256040 21 6 0 -2.130067 -0.649807 -0.719352 22 1 0 -1.923900 -0.955318 -1.753949 23 1 0 -3.147460 -1.006977 -0.509029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383323 0.000000 3 O 1.393019 2.258483 0.000000 4 H 1.080883 2.208011 2.107046 0.000000 5 H 2.212987 1.081879 3.257874 2.687061 0.000000 6 O 2.260891 1.391570 2.290062 3.255412 2.113008 7 C 2.247539 2.243302 1.420766 3.163966 3.167551 8 H 2.880737 2.872092 2.075213 3.581703 3.583894 9 H 3.083340 3.082408 2.063228 4.042055 4.046071 10 C 3.153541 2.837012 3.576882 3.967715 3.456671 11 C 2.998295 2.307804 3.863020 3.675195 2.509314 12 C 2.302385 3.031440 2.932144 2.523878 3.718993 13 C 2.830371 3.165085 3.079845 3.468243 3.977018 14 H 3.897434 3.426621 4.041906 4.828476 4.062295 15 H 3.734877 2.700879 4.550420 4.454108 2.612618 16 H 2.706633 3.767030 3.059988 2.653026 4.504192 17 H 3.429259 3.898937 3.236727 4.091491 4.828439 18 C 2.850095 3.237576 3.949593 2.774351 3.488573 19 H 2.833995 3.398728 4.039797 2.356225 3.508860 20 H 3.901193 4.310027 4.900814 3.767697 4.534275 21 C 3.177924 2.854878 4.366643 3.408668 2.779450 22 H 3.281888 2.792666 4.604944 3.355927 2.327136 23 H 4.261028 3.900549 5.406459 4.460934 3.745677 6 7 8 9 10 6 O 0.000000 7 C 1.420092 0.000000 8 H 2.075659 1.104455 0.000000 9 H 2.061089 1.093938 1.805662 0.000000 10 C 3.085156 3.709286 4.773454 3.746963 0.000000 11 C 2.958485 3.952397 4.870511 4.311795 1.382891 12 C 3.863961 3.931774 4.853481 4.277853 2.400820 13 C 3.559653 3.691234 4.757757 3.720098 1.411288 14 H 3.236913 3.851736 4.907384 3.625621 1.087099 15 H 3.097026 4.333240 5.153968 4.672134 2.134377 16 H 4.542015 4.296999 5.122096 4.614313 3.384591 17 H 4.003031 3.817991 4.877317 3.573522 2.167528 18 C 4.404454 4.833242 5.662710 5.368854 2.918912 19 H 4.699340 5.038084 5.704045 5.733774 3.853755 20 H 5.424427 5.828749 6.698776 6.270728 3.474340 21 C 3.967064 4.826341 5.651293 5.372620 2.521926 22 H 4.028150 4.986992 5.644677 5.699682 3.384314 23 H 4.920517 5.836232 6.695960 6.298029 3.021723 11 12 13 14 15 11 C 0.000000 12 C 2.730657 0.000000 13 C 2.401606 1.382704 0.000000 14 H 2.144986 3.377693 2.167440 0.000000 15 H 1.089037 3.812492 3.384415 2.456159 0.000000 16 H 3.812028 1.088941 2.134843 4.269478 4.887995 17 H 3.377147 2.146239 1.087076 2.491504 4.267166 18 C 2.558739 1.514547 2.516791 4.005279 3.541629 19 H 3.338898 2.156814 3.391311 4.933649 4.229231 20 H 3.263817 2.127102 2.988485 4.513353 4.206800 21 C 1.514674 2.558501 2.927375 3.494634 2.218503 22 H 2.154376 3.310022 3.837089 4.286818 2.508872 23 H 2.130847 3.294471 3.524219 3.882089 2.580068 16 17 18 19 20 16 H 0.000000 17 H 2.459246 0.000000 18 C 2.219347 3.490522 0.000000 19 H 2.499024 4.292102 1.098415 0.000000 20 H 2.594456 3.851476 1.098730 1.747295 0.000000 21 C 3.539511 4.014114 1.557595 2.205188 2.180967 22 H 4.193493 4.913726 2.204620 2.347107 2.911881 23 H 4.237922 4.569909 2.180959 2.884023 2.279315 21 22 23 21 C 0.000000 22 H 1.098285 0.000000 23 H 1.098588 1.746308 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 0.746374 0.672994 -0.893465 2 6 0 0.771951 -0.710020 -0.879342 3 8 0 1.793458 1.151076 -0.108892 4 1 0 0.433876 1.307241 -1.711014 5 1 0 0.463146 -1.379366 -1.671224 6 8 0 1.817965 -1.138485 -0.067713 7 6 0 2.590115 0.019701 0.213449 8 1 0 3.508294 0.019312 -0.400367 9 1 0 2.842096 0.040031 1.277777 10 6 0 -0.824349 -0.709302 1.465964 11 6 0 -1.110857 -1.365729 0.282999 12 6 0 -1.103588 1.364910 0.289695 13 6 0 -0.813698 0.701944 1.467962 14 1 0 -0.387138 -1.253828 2.299103 15 1 0 -0.973884 -2.444950 0.232784 16 1 0 -0.958264 2.443013 0.241041 17 1 0 -0.365538 1.237582 2.301016 18 6 0 -2.094785 0.783439 -0.696851 19 1 0 -1.919701 1.196160 -1.699609 20 1 0 -3.097976 1.128670 -0.411139 21 6 0 -2.077841 -0.773870 -0.721431 22 1 0 -1.851934 -1.149793 -1.728347 23 1 0 -3.084295 -1.149202 -0.491060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538091 0.9947981 0.9238012 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.6296903886 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003316 0.001116 -0.000780 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490492167 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001757304 -0.000324918 -0.001447533 2 6 -0.002125102 0.000983417 -0.000111695 3 8 0.000025410 -0.000085499 0.000818551 4 1 -0.000342465 0.000428646 -0.000202613 5 1 0.000704991 -0.000015382 0.000444842 6 8 -0.001269839 -0.000151104 -0.000746044 7 6 0.000668553 0.000704487 0.000842205 8 1 -0.000169191 -0.000076282 -0.000190686 9 1 0.000039143 0.000045071 -0.000050590 10 6 -0.000007858 -0.000348751 -0.000226789 11 6 0.000059180 -0.001102288 0.000967439 12 6 0.000392171 0.000060216 -0.000022390 13 6 -0.000280702 0.000020904 -0.000094004 14 1 0.000006377 -0.000002128 -0.000018610 15 1 -0.000341855 -0.000023668 0.000119516 16 1 0.000072570 -0.000039749 -0.000074894 17 1 0.000020014 0.000029377 -0.000009755 18 6 0.000101438 0.000062565 0.000142722 19 1 0.000084611 -0.000261366 0.000101831 20 1 -0.000063810 0.000023179 -0.000059695 21 6 0.000620949 0.000189089 -0.000036581 22 1 -0.000043104 0.000006392 -0.000225694 23 1 0.000091214 -0.000122209 0.000080468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125102 RMS 0.000535340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176076 RMS 0.000343239 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 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02557 0.00174 0.00384 0.00548 0.00692 Eigenvalues --- 0.00858 0.01094 0.01286 0.01364 0.01679 Eigenvalues --- 0.01770 0.02133 0.02428 0.02536 0.03119 Eigenvalues --- 0.03199 0.03325 0.03812 0.03971 0.04460 Eigenvalues --- 0.04962 0.06190 0.06607 0.07001 0.07058 Eigenvalues --- 0.07884 0.08041 0.09180 0.10272 0.10421 Eigenvalues --- 0.10747 0.10879 0.11218 0.12182 0.12504 Eigenvalues --- 0.15965 0.17924 0.19081 0.22197 0.23657 Eigenvalues --- 0.23810 0.24413 0.26005 0.26624 0.27402 Eigenvalues --- 0.28400 0.29373 0.29973 0.31051 0.32656 Eigenvalues --- 0.32962 0.34042 0.35157 0.35214 0.35384 Eigenvalues --- 0.35911 0.36215 0.38358 0.39270 0.40607 Eigenvalues --- 0.47639 0.53022 0.55136 Eigenvectors required to have negative eigenvalues: D1 D8 D4 D24 D14 1 -0.27271 -0.24365 0.24017 0.23793 0.22825 A8 D6 D55 R7 D54 1 0.21840 -0.21753 0.18284 0.17792 0.17268 RFO step: Lambda0=4.317601343D-06 Lambda=-1.82208326D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01031217 RMS(Int)= 0.00006479 Iteration 2 RMS(Cart)= 0.00008136 RMS(Int)= 0.00003476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61410 -0.00049 0.00000 0.00071 0.00074 2.61484 R2 2.63242 0.00062 0.00000 0.00045 0.00045 2.63287 R3 2.04257 -0.00045 0.00000 0.00094 0.00098 2.04355 R4 2.04445 -0.00057 0.00000 -0.00171 -0.00172 2.04274 R5 2.62969 -0.00070 0.00000 -0.00015 -0.00014 2.62955 R6 2.68486 -0.00034 0.00000 -0.00154 -0.00155 2.68331 R7 4.76944 0.00012 0.00000 0.00647 0.00647 4.77590 R8 4.45262 -0.00003 0.00000 0.00268 0.00269 4.45531 R9 4.39765 -0.00061 0.00000 -0.00611 -0.00612 4.39153 R10 2.68358 0.00064 0.00000 0.00238 0.00238 2.68597 R11 2.08712 -0.00003 0.00000 -0.00007 -0.00007 2.08705 R12 2.06724 -0.00004 0.00000 -0.00030 -0.00030 2.06694 R13 2.61329 -0.00030 0.00000 0.00035 0.00034 2.61362 R14 2.66695 0.00056 0.00000 -0.00060 -0.00062 2.66633 R15 2.05432 -0.00001 0.00000 0.00006 0.00006 2.05438 R16 2.05798 -0.00002 0.00000 -0.00016 -0.00016 2.05782 R17 2.86232 0.00065 0.00000 0.00074 0.00074 2.86306 R18 2.61293 0.00031 0.00000 0.00121 0.00120 2.61413 R19 2.05780 -0.00003 0.00000 -0.00017 -0.00017 2.05763 R20 2.86208 -0.00013 0.00000 0.00016 0.00017 2.86224 R21 2.05428 0.00001 0.00000 0.00007 0.00007 2.05435 R22 2.07570 0.00017 0.00000 -0.00101 -0.00103 2.07467 R23 2.07630 0.00005 0.00000 0.00014 0.00014 2.07644 R24 2.94343 0.00023 0.00000 0.00044 0.00044 2.94387 R25 2.07546 0.00014 0.00000 0.00093 0.00094 2.07640 R26 2.07603 -0.00003 0.00000 0.00021 0.00021 2.07624 A1 1.90019 0.00017 0.00000 0.00269 0.00272 1.90291 A2 2.21395 0.00000 0.00000 -0.00138 -0.00144 2.21251 A3 2.02855 0.00017 0.00000 0.00223 0.00223 2.03078 A4 2.22157 0.00076 0.00000 -0.00122 -0.00147 2.22009 A5 1.90465 -0.00017 0.00000 -0.00363 -0.00370 1.90095 A6 2.03865 -0.00063 0.00000 -0.00836 -0.00843 2.03022 A7 1.85039 -0.00003 0.00000 0.00001 -0.00001 1.85038 A8 1.14828 -0.00118 0.00000 -0.01501 -0.01499 1.13329 A9 1.83119 -0.00106 0.00000 -0.01747 -0.01744 1.81375 A10 0.91317 -0.00003 0.00000 -0.00139 -0.00140 0.91177 A11 1.81408 -0.00042 0.00000 -0.01386 -0.01398 1.80009 A12 1.84738 0.00051 0.00000 0.00388 0.00389 1.85128 A13 1.87512 -0.00049 0.00000 -0.00153 -0.00154 1.87358 A14 1.91808 0.00009 0.00000 0.00090 0.00090 1.91898 A15 1.91250 0.00014 0.00000 0.00045 0.00045 1.91296 A16 1.91953 -0.00005 0.00000 -0.00168 -0.00168 1.91785 A17 1.91031 0.00020 0.00000 0.00090 0.00090 1.91122 A18 1.92755 0.00009 0.00000 0.00089 0.00089 1.92844 A19 2.06853 -0.00002 0.00000 0.00118 0.00118 2.06971 A20 2.09572 -0.00002 0.00000 -0.00009 -0.00009 2.09563 A21 2.09066 0.00006 0.00000 -0.00012 -0.00012 2.09054 A22 2.07577 0.00027 0.00000 0.00097 0.00096 2.07673 A23 2.11069 -0.00040 0.00000 -0.00181 -0.00181 2.10889 A24 2.02300 0.00012 0.00000 -0.00013 -0.00013 2.02287 A25 2.13748 0.00040 0.00000 0.01034 0.01035 2.14783 A26 1.47656 -0.00037 0.00000 -0.00538 -0.00536 1.47121 A27 1.44400 0.00013 0.00000 0.00302 0.00300 1.44700 A28 2.07692 0.00021 0.00000 -0.00066 -0.00067 2.07625 A29 2.10389 -0.00036 0.00000 -0.00303 -0.00304 2.10085 A30 2.02454 0.00008 0.00000 0.00026 0.00025 2.02480 A31 2.06766 0.00042 0.00000 0.00004 0.00005 2.06770 A32 2.09083 -0.00016 0.00000 -0.00005 -0.00006 2.09078 A33 2.09810 -0.00022 0.00000 -0.00024 -0.00024 2.09786 A34 1.92419 -0.00007 0.00000 -0.00062 -0.00064 1.92354 A35 1.88339 0.00013 0.00000 0.00076 0.00076 1.88415 A36 1.96819 -0.00001 0.00000 0.00028 0.00028 1.96847 A37 1.83886 -0.00004 0.00000 0.00058 0.00058 1.83945 A38 1.93856 0.00021 0.00000 -0.00049 -0.00048 1.93808 A39 1.90518 -0.00022 0.00000 -0.00045 -0.00045 1.90473 A40 1.75316 0.00019 0.00000 0.00657 0.00655 1.75970 A41 1.96834 0.00042 0.00000 0.00050 0.00048 1.96883 A42 1.92080 0.00026 0.00000 0.00209 0.00208 1.92288 A43 1.88842 -0.00044 0.00000 -0.00131 -0.00132 1.88710 A44 1.93791 -0.00033 0.00000 -0.00071 -0.00068 1.93724 A45 1.90531 0.00000 0.00000 -0.00019 -0.00017 1.90514 A46 1.83771 0.00005 0.00000 -0.00050 -0.00052 1.83719 A47 1.78840 -0.00077 0.00000 -0.00149 -0.00150 1.78690 D1 -2.59505 0.00008 0.00000 0.02109 0.02110 -2.57395 D2 0.01897 -0.00026 0.00000 -0.00871 -0.00870 0.01026 D3 -0.02723 0.00078 0.00000 0.02862 0.02862 0.00139 D4 2.58678 0.00044 0.00000 -0.00118 -0.00118 2.58560 D5 0.15854 0.00027 0.00000 0.00471 0.00472 0.16325 D6 -2.47760 -0.00028 0.00000 -0.00056 -0.00054 -2.47813 D7 1.95260 -0.00035 0.00000 -0.00985 -0.00982 1.94279 D8 1.33170 -0.00024 0.00000 -0.01140 -0.01144 1.32026 D9 -1.79863 0.00039 0.00000 -0.00183 -0.00181 -1.80044 D10 -2.41953 0.00050 0.00000 -0.00338 -0.00343 -2.42297 D11 -1.22297 -0.00110 0.00000 -0.04130 -0.04126 -1.26424 D12 2.48066 -0.00089 0.00000 -0.01095 -0.01099 2.46968 D13 -0.18840 0.00017 0.00000 0.00907 0.00906 -0.17934 D14 2.48780 0.00033 0.00000 -0.01496 -0.01492 2.47288 D15 -0.27394 -0.00001 0.00000 0.00155 0.00155 -0.27239 D16 1.81421 -0.00031 0.00000 -0.00087 -0.00087 1.81334 D17 -2.34789 -0.00004 0.00000 0.00110 0.00110 -2.34679 D18 0.09019 -0.00019 0.00000 0.00424 0.00428 0.09448 D19 2.20437 -0.00007 0.00000 0.00259 0.00259 2.20697 D20 -2.03463 0.00005 0.00000 0.00336 0.00335 -2.03127 D21 2.44187 -0.00034 0.00000 -0.00373 -0.00369 2.43819 D22 -1.72713 -0.00023 0.00000 -0.00539 -0.00538 -1.73251 D23 0.31705 -0.00010 0.00000 -0.00461 -0.00461 0.31244 D24 0.28629 -0.00041 0.00000 0.00256 0.00256 0.28885 D25 -0.44850 0.00018 0.00000 0.00573 0.00574 -0.44277 D26 -0.39108 -0.00086 0.00000 0.01556 0.01536 -0.37571 D27 0.28479 -0.00003 0.00000 -0.00597 -0.00597 0.27882 D28 -1.80243 0.00018 0.00000 -0.00520 -0.00520 -1.80763 D29 2.36016 -0.00003 0.00000 -0.00582 -0.00582 2.35434 D30 2.98096 0.00020 0.00000 0.00466 0.00467 2.98562 D31 -0.58005 0.00019 0.00000 0.00204 0.00203 -0.57802 D32 0.09303 0.00011 0.00000 0.00039 0.00039 0.09341 D33 2.81520 0.00011 0.00000 -0.00224 -0.00225 2.81296 D34 0.01122 0.00009 0.00000 -0.00552 -0.00552 0.00569 D35 -2.88526 -0.00005 0.00000 -0.00437 -0.00437 -2.88963 D36 2.89990 0.00017 0.00000 -0.00125 -0.00126 2.89864 D37 0.00342 0.00002 0.00000 -0.00010 -0.00010 0.00332 D38 0.52374 -0.00022 0.00000 -0.00007 -0.00007 0.52367 D39 2.69823 -0.00014 0.00000 0.00096 0.00099 2.69923 D40 -1.58559 -0.00018 0.00000 0.00075 0.00075 -1.58484 D41 -3.02525 -0.00018 0.00000 -0.00236 -0.00236 -3.02761 D42 -0.85076 -0.00010 0.00000 -0.00132 -0.00130 -0.85206 D43 1.14860 -0.00014 0.00000 -0.00153 -0.00155 1.14706 D44 -1.19056 -0.00025 0.00000 -0.00239 -0.00237 -1.19293 D45 1.70487 -0.00010 0.00000 -0.00352 -0.00351 1.70136 D46 -2.98848 -0.00019 0.00000 -0.00183 -0.00182 -2.99030 D47 -0.09305 -0.00004 0.00000 -0.00296 -0.00296 -0.09601 D48 0.58306 -0.00004 0.00000 0.00707 0.00706 0.59012 D49 -2.80470 0.00011 0.00000 0.00594 0.00593 -2.79878 D50 -0.59941 0.00030 0.00000 0.00974 0.00973 -0.58968 D51 -2.59915 0.00032 0.00000 0.00897 0.00895 -2.59020 D52 1.57841 0.00051 0.00000 0.00883 0.00881 1.58722 D53 -2.75635 -0.00017 0.00000 -0.00368 -0.00367 -2.76002 D54 1.52710 -0.00016 0.00000 -0.00445 -0.00444 1.52266 D55 -0.57853 0.00004 0.00000 -0.00458 -0.00458 -0.58311 D56 0.80288 -0.00006 0.00000 0.00516 0.00516 0.80804 D57 -1.19685 -0.00005 0.00000 0.00438 0.00438 -1.19247 D58 2.98070 0.00015 0.00000 0.00425 0.00424 2.98494 D59 0.65550 -0.00028 0.00000 -0.00916 -0.00916 0.64634 D60 2.68328 -0.00018 0.00000 -0.00826 -0.00826 2.67502 D61 -1.53918 -0.00036 0.00000 -0.00870 -0.00870 -1.54788 D62 0.03715 0.00022 0.00000 0.00125 0.00125 0.03841 D63 -2.12795 -0.00018 0.00000 -0.00134 -0.00133 -2.12928 D64 2.13682 -0.00006 0.00000 -0.00022 -0.00022 2.13659 D65 2.20710 0.00028 0.00000 0.00026 0.00025 2.20735 D66 0.04200 -0.00013 0.00000 -0.00233 -0.00234 0.03966 D67 -1.97642 -0.00001 0.00000 -0.00121 -0.00123 -1.97765 D68 -2.05597 0.00022 0.00000 0.00042 0.00042 -2.05555 D69 2.06212 -0.00019 0.00000 -0.00217 -0.00217 2.05994 D70 0.04370 -0.00007 0.00000 -0.00105 -0.00106 0.04264 D71 -0.58646 -0.00061 0.00000 -0.01276 -0.01285 -0.59930 D72 1.60545 -0.00012 0.00000 -0.01110 -0.01118 1.59428 D73 -2.61786 -0.00026 0.00000 -0.01198 -0.01203 -2.62989 Item Value Threshold Converged? Maximum Force 0.001176 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.045194 0.001800 NO RMS Displacement 0.010344 0.001200 NO Predicted change in Energy=-8.957959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740474 0.720810 -0.814686 2 6 0 0.701537 -0.659603 -0.901886 3 8 0 1.805784 1.094535 0.001772 4 1 0 0.453569 1.426242 -1.582460 5 1 0 0.381003 -1.252313 -1.747136 6 8 0 1.732584 -1.189493 -0.132195 7 6 0 2.553647 -0.089446 0.236579 8 1 0 3.471573 -0.083343 -0.377519 9 1 0 2.804134 -0.160674 1.298905 10 6 0 -0.853358 -0.797706 1.455521 11 6 0 -1.172718 -1.355019 0.230658 12 6 0 -1.063283 1.367072 0.438158 13 6 0 -0.793185 0.607900 1.562585 14 1 0 -0.431932 -1.417707 2.242830 15 1 0 -1.078373 -2.432000 0.100187 16 1 0 -0.881746 2.440199 0.470455 17 1 0 -0.323004 1.063891 2.430238 18 6 0 -2.084733 0.896400 -0.576349 19 1 0 -1.903271 1.375248 -1.547481 20 1 0 -3.072146 1.255087 -0.254274 21 6 0 -2.125603 -0.654586 -0.716354 22 1 0 -1.924661 -0.961821 -1.751998 23 1 0 -3.143071 -1.009282 -0.501673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383713 0.000000 3 O 1.393255 2.261186 0.000000 4 H 1.081400 2.208035 2.109101 0.000000 5 H 2.211764 1.080970 3.255208 2.684593 0.000000 6 O 2.258171 1.391498 2.289124 3.252878 2.106835 7 C 2.247058 2.247553 1.419945 3.164892 3.163505 8 H 2.880395 2.877522 2.075117 3.583166 3.576864 9 H 3.082689 3.084367 2.062718 4.042984 4.042475 10 C 3.162282 2.827390 3.572814 3.985390 3.462272 11 C 3.010335 2.297627 3.863183 3.696975 2.517195 12 C 2.289282 3.002951 2.914834 2.527299 3.704409 13 C 2.831302 3.148709 3.070438 3.480716 3.974086 14 H 3.911035 3.427640 4.042410 4.848196 4.075298 15 H 3.753054 2.704371 4.556808 4.479306 2.633258 16 H 2.690628 3.741507 3.041922 2.650592 4.488529 17 H 3.431941 3.888851 3.229570 4.103183 4.828134 18 C 2.840674 3.207868 3.938224 2.781361 3.473840 19 H 2.820401 3.367853 4.029401 2.357651 3.487384 20 H 3.890448 4.280902 4.887284 3.771477 4.521054 21 C 3.180532 2.833226 4.362446 3.425218 2.775404 22 H 3.288275 2.776859 4.606575 3.374547 2.323897 23 H 4.262994 3.881166 5.400988 4.476125 3.745576 6 7 8 9 10 6 O 0.000000 7 C 1.421352 0.000000 8 H 2.075532 1.104419 0.000000 9 H 2.062700 1.093779 1.806060 0.000000 10 C 3.059646 3.687158 4.751354 3.715855 0.000000 11 C 2.932549 3.935417 4.853501 4.287536 1.383068 12 C 3.831214 3.904390 4.830523 4.246388 2.401116 13 C 3.533045 3.666860 4.736029 3.687945 1.410961 14 H 3.221484 3.834450 4.887137 3.597673 1.087132 15 H 3.082094 4.324087 5.142606 4.655073 2.135060 16 H 4.513598 4.272672 5.102814 4.586565 3.384551 17 H 3.983621 3.797031 4.857824 3.543792 2.167231 18 C 4.372657 4.811166 5.645526 5.341817 2.918009 19 H 4.669087 5.019195 5.690803 5.711447 3.852540 20 H 5.392245 5.805020 6.680332 6.240786 3.472806 21 C 3.938651 4.808622 5.636444 5.348600 2.521137 22 H 4.006375 4.977020 5.637398 5.684307 3.385676 23 H 4.892954 5.817534 6.680290 6.271480 3.019629 11 12 13 14 15 11 C 0.000000 12 C 2.732181 0.000000 13 C 2.402317 1.383340 0.000000 14 H 2.145118 3.377934 2.167100 0.000000 15 H 1.088950 3.814105 3.385400 2.457152 0.000000 16 H 3.813902 1.088853 2.134926 4.269319 4.890203 17 H 3.378060 2.146698 1.087115 2.491047 4.268603 18 C 2.559672 1.514634 2.515227 4.004325 3.542416 19 H 3.339138 2.156016 3.390224 4.932737 4.229705 20 H 3.264298 2.127800 2.985547 4.511107 4.206588 21 C 1.515067 2.559008 2.926222 3.493944 2.218700 22 H 2.156606 3.310967 3.838063 4.288908 2.511617 23 H 2.130289 3.294822 3.521136 3.879353 2.578631 16 17 18 19 20 16 H 0.000000 17 H 2.459098 0.000000 18 C 2.219526 3.488740 0.000000 19 H 2.499940 4.291437 1.097871 0.000000 20 H 2.593758 3.847200 1.098806 1.747310 0.000000 21 C 3.540253 4.012925 1.557829 2.204638 2.180897 22 H 4.195320 4.915274 2.204713 2.346098 2.911113 23 H 4.237634 4.565843 2.181118 2.883886 2.278947 21 22 23 21 C 0.000000 22 H 1.098785 0.000000 23 H 1.098698 1.746450 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 0.749814 0.692978 -0.891809 2 6 0 0.750251 -0.690730 -0.895381 3 8 0 1.797982 1.145512 -0.093238 4 1 0 0.449103 1.342270 -1.702622 5 1 0 0.452903 -1.342319 -1.705018 6 8 0 1.789855 -1.143593 -0.088906 7 6 0 2.576929 -0.000364 0.217334 8 1 0 3.498972 -0.005284 -0.390575 9 1 0 2.821217 -0.000102 1.283484 10 6 0 -0.818067 -0.730265 1.456841 11 6 0 -1.112344 -1.369447 0.266158 12 6 0 -1.080837 1.362218 0.308876 13 6 0 -0.798135 0.680384 1.478838 14 1 0 -0.385436 -1.289311 2.282767 15 1 0 -0.986857 -2.449225 0.201785 16 1 0 -0.929703 2.440064 0.277121 17 1 0 -0.347541 1.201169 2.320008 18 6 0 -2.080938 0.802231 -0.681240 19 1 0 -1.905580 1.226475 -1.678529 20 1 0 -3.080441 1.151500 -0.387339 21 6 0 -2.077250 -0.754916 -0.727189 22 1 0 -1.859895 -1.118344 -1.741095 23 1 0 -3.085980 -1.124781 -0.497407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511107 1.0031505 0.9315277 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6348367300 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008017 -0.000923 0.002931 Ang= -0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490565941 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 -0.000567237 0.000984473 0.000705027 2 6 0.000007428 -0.001088948 0.000830825 3 8 -0.000023226 0.000030004 -0.000188563 4 1 -0.000138008 0.000418460 0.000099455 5 1 -0.000300924 -0.000088644 -0.000330968 6 8 0.000651236 -0.000070338 0.000277771 7 6 0.000139569 -0.000420579 -0.000101435 8 1 -0.000070233 0.000042221 -0.000043646 9 1 0.000032674 -0.000001403 0.000029975 10 6 0.000035158 0.000588135 0.000575073 11 6 0.000522064 0.000455874 -0.001385494 12 6 0.000400521 0.000107632 -0.001113218 13 6 0.000239647 -0.000750302 0.000416903 14 1 -0.000055245 0.000018533 0.000022769 15 1 0.000015712 0.000011232 -0.000015252 16 1 -0.000038519 0.000030605 -0.000049898 17 1 0.000029835 -0.000030419 -0.000010265 18 6 -0.000370762 -0.000087677 0.000279065 19 1 0.000032761 -0.000127007 -0.000185190 20 1 -0.000019184 0.000008675 -0.000071438 21 6 -0.000481247 -0.000082342 0.000060938 22 1 0.000032793 -0.000023160 0.000243210 23 1 -0.000074815 0.000074976 -0.000045645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385494 RMS 0.000394297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000922771 RMS 0.000235044 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 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03123 0.00082 0.00315 0.00405 0.00628 Eigenvalues --- 0.00851 0.00909 0.01252 0.01361 0.01681 Eigenvalues --- 0.01817 0.02123 0.02410 0.02658 0.03136 Eigenvalues --- 0.03187 0.03359 0.03810 0.03979 0.04460 Eigenvalues --- 0.04989 0.06375 0.06609 0.07001 0.07151 Eigenvalues --- 0.07881 0.08038 0.09415 0.10370 0.10483 Eigenvalues --- 0.10739 0.11123 0.11289 0.12199 0.12565 Eigenvalues --- 0.15982 0.17955 0.19087 0.22218 0.23655 Eigenvalues --- 0.23791 0.24421 0.26013 0.26646 0.27419 Eigenvalues --- 0.28397 0.29458 0.29990 0.31091 0.32659 Eigenvalues --- 0.33269 0.34042 0.35162 0.35226 0.35386 Eigenvalues --- 0.35912 0.36227 0.38373 0.39296 0.40755 Eigenvalues --- 0.47678 0.53041 0.55138 Eigenvectors required to have negative eigenvalues: D1 D14 D4 D11 A8 1 -0.32433 0.25787 0.25679 0.24451 0.22697 D6 D24 R7 D8 D55 1 -0.20428 0.18484 0.18206 -0.17930 0.16553 RFO step: Lambda0=2.540118930D-05 Lambda=-6.35313978D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01158523 RMS(Int)= 0.00010714 Iteration 2 RMS(Cart)= 0.00016134 RMS(Int)= 0.00002895 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61484 0.00092 0.00000 -0.00033 -0.00036 2.61447 R2 2.63287 -0.00002 0.00000 -0.00049 -0.00050 2.63237 R3 2.04355 0.00080 0.00000 0.00019 0.00015 2.04370 R4 2.04274 0.00045 0.00000 0.00056 0.00056 2.04330 R5 2.62955 0.00049 0.00000 0.00178 0.00178 2.63133 R6 2.68331 0.00043 0.00000 0.00179 0.00179 2.68510 R7 4.77590 -0.00092 0.00000 -0.01067 -0.01066 4.76524 R8 4.45531 0.00018 0.00000 -0.00196 -0.00199 4.45333 R9 4.39153 0.00000 0.00000 0.01530 0.01533 4.40686 R10 2.68597 -0.00011 0.00000 -0.00149 -0.00149 2.68448 R11 2.08705 -0.00003 0.00000 -0.00001 -0.00001 2.08704 R12 2.06694 0.00004 0.00000 0.00007 0.00007 2.06702 R13 2.61362 0.00062 0.00000 0.00016 0.00017 2.61379 R14 2.66633 -0.00057 0.00000 0.00008 0.00010 2.66643 R15 2.05438 -0.00001 0.00000 -0.00007 -0.00007 2.05431 R16 2.05782 -0.00001 0.00000 -0.00005 -0.00005 2.05777 R17 2.86306 -0.00036 0.00000 -0.00109 -0.00109 2.86197 R18 2.61413 0.00042 0.00000 -0.00049 -0.00048 2.61365 R19 2.05763 0.00002 0.00000 0.00006 0.00006 2.05770 R20 2.86224 0.00015 0.00000 0.00054 0.00053 2.86277 R21 2.05435 -0.00001 0.00000 -0.00006 -0.00006 2.05429 R22 2.07467 0.00005 0.00000 0.00044 0.00044 2.07511 R23 2.07644 0.00000 0.00000 -0.00017 -0.00017 2.07627 R24 2.94387 -0.00014 0.00000 -0.00016 -0.00015 2.94372 R25 2.07640 -0.00042 0.00000 -0.00025 -0.00024 2.07616 R26 2.07624 0.00004 0.00000 0.00005 0.00005 2.07629 A1 1.90291 -0.00032 0.00000 -0.00142 -0.00141 1.90150 A2 2.21251 0.00021 0.00000 0.00581 0.00578 2.21829 A3 2.03078 0.00003 0.00000 -0.00201 -0.00200 2.02878 A4 2.22009 -0.00048 0.00000 -0.00357 -0.00358 2.21651 A5 1.90095 0.00011 0.00000 0.00113 0.00111 1.90206 A6 2.03022 0.00024 0.00000 0.00193 0.00197 2.03219 A7 1.85038 0.00017 0.00000 -0.00062 -0.00067 1.84971 A8 1.13329 -0.00025 0.00000 0.00689 0.00692 1.14022 A9 1.81375 -0.00007 0.00000 -0.00192 -0.00205 1.81170 A10 0.91177 0.00011 0.00000 0.00199 0.00198 0.91374 A11 1.80009 0.00026 0.00000 0.01554 0.01547 1.81556 A12 1.85128 -0.00016 0.00000 -0.00145 -0.00147 1.84981 A13 1.87358 0.00019 0.00000 -0.00062 -0.00064 1.87295 A14 1.91898 -0.00013 0.00000 -0.00037 -0.00037 1.91861 A15 1.91296 -0.00001 0.00000 -0.00098 -0.00097 1.91199 A16 1.91785 -0.00002 0.00000 0.00039 0.00039 1.91824 A17 1.91122 -0.00006 0.00000 0.00091 0.00091 1.91212 A18 1.92844 0.00003 0.00000 0.00065 0.00065 1.92909 A19 2.06971 0.00006 0.00000 0.00027 0.00026 2.06997 A20 2.09563 0.00001 0.00000 0.00024 0.00024 2.09587 A21 2.09054 -0.00006 0.00000 -0.00005 -0.00005 2.09050 A22 2.07673 -0.00010 0.00000 -0.00030 -0.00029 2.07644 A23 2.10889 0.00010 0.00000 -0.00147 -0.00149 2.10740 A24 2.02287 -0.00006 0.00000 -0.00023 -0.00023 2.02264 A25 2.14783 -0.00032 0.00000 -0.00053 -0.00051 2.14732 A26 1.47121 0.00002 0.00000 -0.00651 -0.00650 1.46470 A27 1.44700 0.00021 0.00000 0.00572 0.00566 1.45265 A28 2.07625 0.00006 0.00000 0.00026 0.00026 2.07651 A29 2.10085 0.00003 0.00000 0.00174 0.00174 2.10258 A30 2.02480 -0.00006 0.00000 -0.00174 -0.00173 2.02307 A31 2.06770 -0.00019 0.00000 -0.00058 -0.00060 2.06710 A32 2.09078 0.00007 0.00000 0.00031 0.00032 2.09110 A33 2.09786 0.00010 0.00000 -0.00028 -0.00027 2.09759 A34 1.92354 -0.00009 0.00000 0.00095 0.00092 1.92446 A35 1.88415 0.00005 0.00000 -0.00051 -0.00048 1.88367 A36 1.96847 0.00010 0.00000 0.00062 0.00055 1.96902 A37 1.83945 0.00009 0.00000 -0.00077 -0.00079 1.83866 A38 1.93808 -0.00012 0.00000 -0.00001 0.00006 1.93815 A39 1.90473 -0.00002 0.00000 -0.00040 -0.00040 1.90434 A40 1.75970 -0.00021 0.00000 0.00439 0.00430 1.76401 A41 1.96883 -0.00015 0.00000 -0.00041 -0.00045 1.96837 A42 1.92288 -0.00049 0.00000 -0.00275 -0.00277 1.92012 A43 1.88710 0.00038 0.00000 0.00078 0.00080 1.88790 A44 1.93724 0.00042 0.00000 0.00338 0.00342 1.94066 A45 1.90514 -0.00011 0.00000 -0.00051 -0.00052 1.90462 A46 1.83719 -0.00004 0.00000 -0.00055 -0.00054 1.83665 A47 1.78690 -0.00038 0.00000 -0.00901 -0.00909 1.77780 D1 -2.57395 0.00009 0.00000 -0.00840 -0.00844 -2.58239 D2 0.01026 -0.00006 0.00000 -0.00847 -0.00848 0.00178 D3 0.00139 -0.00008 0.00000 -0.00502 -0.00504 -0.00365 D4 2.58560 -0.00023 0.00000 -0.00509 -0.00508 2.58052 D5 0.16325 0.00002 0.00000 0.01231 0.01231 0.17556 D6 -2.47813 0.00008 0.00000 0.00648 0.00650 -2.47163 D7 1.94279 -0.00008 0.00000 -0.01039 -0.01047 1.93232 D8 1.32026 -0.00005 0.00000 -0.02309 -0.02311 1.29715 D9 -1.80044 -0.00035 0.00000 -0.00639 -0.00646 -1.80690 D10 -2.42297 -0.00032 0.00000 -0.01909 -0.01911 -2.44207 D11 -1.26424 0.00027 0.00000 -0.01276 -0.01275 -1.27699 D12 2.46968 0.00048 0.00000 -0.01230 -0.01231 2.45737 D13 -0.17934 0.00006 0.00000 0.00091 0.00092 -0.17843 D14 2.47288 -0.00033 0.00000 -0.00111 -0.00109 2.47180 D15 -0.27239 -0.00007 0.00000 -0.01187 -0.01188 -0.28427 D16 1.81334 -0.00005 0.00000 -0.01199 -0.01199 1.80135 D17 -2.34679 -0.00010 0.00000 -0.01206 -0.01206 -2.35885 D18 0.09448 -0.00001 0.00000 0.01511 0.01510 0.10957 D19 2.20697 -0.00001 0.00000 0.01073 0.01074 2.21771 D20 -2.03127 -0.00011 0.00000 0.00919 0.00920 -2.02208 D21 2.43819 0.00009 0.00000 -0.00194 -0.00197 2.43621 D22 -1.73251 0.00010 0.00000 -0.00632 -0.00633 -1.73883 D23 0.31244 0.00000 0.00000 -0.00786 -0.00787 0.30457 D24 0.28885 -0.00022 0.00000 0.02820 0.02827 0.31712 D25 -0.44277 0.00000 0.00000 0.01081 0.01085 -0.43192 D26 -0.37571 0.00020 0.00000 0.02678 0.02686 -0.34886 D27 0.27882 -0.00004 0.00000 0.00653 0.00653 0.28535 D28 -1.80763 0.00002 0.00000 0.00713 0.00713 -1.80050 D29 2.35434 0.00003 0.00000 0.00551 0.00550 2.35984 D30 2.98562 0.00006 0.00000 0.00446 0.00446 2.99009 D31 -0.57802 -0.00012 0.00000 -0.00097 -0.00095 -0.57898 D32 0.09341 0.00001 0.00000 0.00243 0.00243 0.09584 D33 2.81296 -0.00016 0.00000 -0.00301 -0.00299 2.80997 D34 0.00569 -0.00010 0.00000 -0.00648 -0.00646 -0.00077 D35 -2.88963 -0.00005 0.00000 -0.00398 -0.00397 -2.89360 D36 2.89864 -0.00005 0.00000 -0.00441 -0.00439 2.89425 D37 0.00332 0.00001 0.00000 -0.00191 -0.00190 0.00142 D38 0.52367 0.00021 0.00000 0.01433 0.01431 0.53798 D39 2.69923 0.00028 0.00000 0.01637 0.01635 2.71557 D40 -1.58484 0.00018 0.00000 0.01470 0.01469 -1.57015 D41 -3.02761 0.00004 0.00000 0.00906 0.00905 -3.01857 D42 -0.85206 0.00010 0.00000 0.01109 0.01108 -0.84098 D43 1.14706 0.00001 0.00000 0.00942 0.00943 1.15649 D44 -1.19293 -0.00006 0.00000 -0.00886 -0.00884 -1.20176 D45 1.70136 -0.00012 0.00000 -0.01129 -0.01125 1.69011 D46 -2.99030 0.00009 0.00000 0.00038 0.00037 -2.98993 D47 -0.09601 0.00003 0.00000 -0.00204 -0.00205 -0.09806 D48 0.59012 0.00002 0.00000 0.00015 0.00012 0.59024 D49 -2.79878 -0.00004 0.00000 -0.00228 -0.00230 -2.80107 D50 -0.58968 -0.00004 0.00000 0.01545 0.01546 -0.57423 D51 -2.59020 -0.00012 0.00000 0.01615 0.01618 -2.57402 D52 1.58722 -0.00019 0.00000 0.01662 0.01665 1.60387 D53 -2.76002 0.00020 0.00000 0.01208 0.01206 -2.74796 D54 1.52266 0.00012 0.00000 0.01278 0.01278 1.53543 D55 -0.58311 0.00005 0.00000 0.01325 0.01325 -0.56986 D56 0.80804 0.00011 0.00000 0.01140 0.01137 0.81941 D57 -1.19247 0.00003 0.00000 0.01210 0.01210 -1.18038 D58 2.98494 -0.00004 0.00000 0.01257 0.01257 2.99751 D59 0.64634 -0.00014 0.00000 -0.01760 -0.01760 0.62874 D60 2.67502 -0.00008 0.00000 -0.01816 -0.01815 2.65687 D61 -1.54788 -0.00012 0.00000 -0.01910 -0.01904 -1.56692 D62 0.03841 -0.00021 0.00000 -0.01913 -0.01911 0.01929 D63 -2.12928 0.00022 0.00000 -0.01780 -0.01776 -2.14704 D64 2.13659 0.00010 0.00000 -0.01876 -0.01875 2.11785 D65 2.20735 -0.00035 0.00000 -0.01742 -0.01744 2.18991 D66 0.03966 0.00009 0.00000 -0.01609 -0.01608 0.02358 D67 -1.97765 -0.00004 0.00000 -0.01705 -0.01707 -1.99472 D68 -2.05555 -0.00032 0.00000 -0.01860 -0.01859 -2.07414 D69 2.05994 0.00012 0.00000 -0.01727 -0.01723 2.04271 D70 0.04264 -0.00001 0.00000 -0.01823 -0.01822 0.02441 D71 -0.59930 0.00050 0.00000 -0.01891 -0.01884 -0.61814 D72 1.59428 0.00026 0.00000 -0.01900 -0.01898 1.57530 D73 -2.62989 0.00032 0.00000 -0.01818 -0.01814 -2.64803 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.044160 0.001800 NO RMS Displacement 0.011623 0.001200 NO Predicted change in Energy=-1.944112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748236 0.728102 -0.803802 2 6 0 0.704746 -0.651485 -0.898534 3 8 0 1.813673 1.091791 0.016562 4 1 0 0.463757 1.443423 -1.563399 5 1 0 0.376010 -1.235379 -1.747146 6 8 0 1.739694 -1.190453 -0.138743 7 6 0 2.564975 -0.094977 0.231191 8 1 0 3.475504 -0.082257 -0.393708 9 1 0 2.827503 -0.175500 1.289980 10 6 0 -0.856781 -0.796945 1.455758 11 6 0 -1.175100 -1.355925 0.231280 12 6 0 -1.069992 1.366044 0.436695 13 6 0 -0.802733 0.608958 1.562891 14 1 0 -0.433393 -1.415079 2.243428 15 1 0 -1.079977 -2.433008 0.102447 16 1 0 -0.892786 2.439936 0.468755 17 1 0 -0.336939 1.067250 2.431656 18 6 0 -2.084024 0.892576 -0.584350 19 1 0 -1.891452 1.362693 -1.557869 20 1 0 -3.072319 1.259402 -0.274694 21 6 0 -2.133093 -0.659130 -0.712332 22 1 0 -1.941824 -0.978626 -1.745960 23 1 0 -3.150464 -1.007020 -0.486225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383520 0.000000 3 O 1.392990 2.259675 0.000000 4 H 1.081481 2.211054 2.107652 0.000000 5 H 2.209912 1.081268 3.254729 2.686530 0.000000 6 O 2.259679 1.392439 2.288718 3.254991 2.109174 7 C 2.247044 2.246426 1.420893 3.162648 3.163211 8 H 2.874517 2.873321 2.075667 3.573024 3.573283 9 H 3.086060 3.085815 2.062879 4.043511 4.044415 10 C 3.163457 2.828819 3.573504 3.984769 3.459854 11 C 3.018905 2.303592 3.869131 3.707165 2.516871 12 C 2.291671 3.000492 2.926987 2.521657 3.691542 13 C 2.832126 3.149575 3.077311 3.474769 3.968294 14 H 3.908335 3.427880 4.036413 4.844362 4.075795 15 H 3.762482 2.713120 4.561227 4.492758 2.641061 16 H 2.691232 3.738779 3.057269 2.638730 4.475265 17 H 3.429404 3.889643 3.233947 4.091832 4.824187 18 C 2.845507 3.203135 3.948775 2.784449 3.454281 19 H 2.817672 3.351399 4.034870 2.356599 3.453576 20 H 3.893441 4.278655 4.897535 3.768085 4.503667 21 C 3.199194 2.843951 4.378810 3.447996 2.774617 22 H 3.322199 2.798121 4.636471 3.418547 2.332011 23 H 4.279178 3.893462 5.412989 4.497507 3.752077 6 7 8 9 10 6 O 0.000000 7 C 1.420566 0.000000 8 H 2.075125 1.104412 0.000000 9 H 2.062694 1.093818 1.806490 0.000000 10 C 3.072289 3.701450 4.764452 3.740003 0.000000 11 C 2.942842 3.946916 4.862197 4.305238 1.383160 12 C 3.842023 3.922983 4.842384 4.277256 2.400515 13 C 3.549277 3.689228 4.754931 3.724039 1.411015 14 H 3.232259 3.844733 4.900039 3.616498 1.087093 15 H 3.090737 4.332278 5.150205 4.666366 2.134940 16 H 4.525343 4.293987 5.117349 4.621197 3.384209 17 H 4.002071 3.822816 4.882497 3.586299 2.167449 18 C 4.377030 4.822194 5.647566 5.364419 2.919358 19 H 4.660225 5.018493 5.678677 5.722308 3.849224 20 H 5.401457 5.819738 6.684924 6.270171 3.483050 21 C 3.950922 4.824971 5.647182 5.371281 2.519639 22 H 4.022635 5.000119 5.655042 5.710378 3.385458 23 H 4.905918 5.832045 6.690830 6.291456 3.012708 11 12 13 14 15 11 C 0.000000 12 C 2.731731 0.000000 13 C 2.402626 1.383085 0.000000 14 H 2.145313 3.377009 2.167087 0.000000 15 H 1.088924 3.813740 3.385752 2.457245 0.000000 16 H 3.813746 1.088887 2.134883 4.268682 4.890277 17 H 3.378749 2.146279 1.087082 2.491323 4.269558 18 C 2.558741 1.514914 2.516504 4.005769 3.541089 19 H 3.332431 2.157103 3.390069 4.928672 4.221668 20 H 3.270380 2.127619 2.991792 4.523021 4.212547 21 C 1.514489 2.559644 2.924816 3.492414 2.218008 22 H 2.153996 3.319872 3.842713 4.287315 2.504919 23 H 2.130402 3.288096 3.510285 3.872983 2.582033 16 17 18 19 20 16 H 0.000000 17 H 2.458905 0.000000 18 C 2.218648 3.489858 0.000000 19 H 2.502996 4.291864 1.098103 0.000000 20 H 2.587807 3.852734 1.098715 1.746898 0.000000 21 C 3.540839 4.011386 1.557748 2.204788 2.180467 22 H 4.206186 4.920745 2.207024 2.349401 2.907131 23 H 4.229728 4.553300 2.180685 2.889475 2.277612 21 22 23 21 C 0.000000 22 H 1.098658 0.000000 23 H 1.098724 1.746010 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 0.757273 0.698584 -0.883734 2 6 0 0.752118 -0.684905 -0.891606 3 8 0 1.805872 1.142439 -0.081329 4 1 0 0.459454 1.356622 -1.688650 5 1 0 0.446143 -1.329833 -1.703756 6 8 0 1.795300 -1.146225 -0.092956 7 6 0 2.587485 -0.007252 0.212317 8 1 0 3.502258 -0.008622 -0.406484 9 1 0 2.843704 -0.013802 1.275683 10 6 0 -0.823490 -0.725329 1.457445 11 6 0 -1.116749 -1.368727 0.268678 12 6 0 -1.087433 1.362634 0.302796 13 6 0 -0.808596 0.685484 1.476100 14 1 0 -0.389687 -1.280802 2.285114 15 1 0 -0.991314 -2.448731 0.208570 16 1 0 -0.939794 2.440911 0.268214 17 1 0 -0.362359 1.210166 2.317128 18 6 0 -2.080067 0.798073 -0.692650 19 1 0 -1.892653 1.211248 -1.692647 20 1 0 -3.080409 1.156135 -0.412861 21 6 0 -2.085848 -0.759371 -0.722893 22 1 0 -1.877758 -1.137757 -1.733126 23 1 0 -3.095129 -1.120391 -0.481624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536865 0.9981718 0.9267027 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0488485958 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000619 0.000635 0.000308 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490569838 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381353 0.000539870 0.000836707 2 6 -0.000032547 -0.001064720 -0.000683287 3 8 0.000229823 -0.000037811 0.000192575 4 1 -0.000328072 0.000007553 -0.000020572 5 1 0.000065230 -0.000224939 -0.000090167 6 8 -0.000426695 -0.000068965 0.000118185 7 6 -0.000173481 0.000267570 0.000101603 8 1 -0.000053128 0.000021220 -0.000047764 9 1 0.000017858 -0.000015714 -0.000051189 10 6 -0.000052287 0.000335212 0.000402076 11 6 0.000401520 0.000344399 -0.000152838 12 6 0.000219073 0.000496064 -0.000762691 13 6 0.000281021 -0.000623664 0.000358726 14 1 -0.000021998 -0.000004910 0.000046059 15 1 0.000226702 0.000011352 -0.000096580 16 1 -0.000037904 0.000040106 0.000022395 17 1 0.000044734 -0.000039459 -0.000014493 18 6 -0.000136347 -0.000109869 0.000011594 19 1 0.000150535 -0.000089968 -0.000072365 20 1 -0.000012014 0.000037259 -0.000064776 21 6 -0.000006055 -0.000143311 -0.000115712 22 1 -0.000013798 0.000400206 -0.000003214 23 1 0.000039182 -0.000077483 0.000085730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064720 RMS 0.000288107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000926136 RMS 0.000208112 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 6 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02993 -0.00207 0.00173 0.00395 0.00635 Eigenvalues --- 0.00840 0.00941 0.01246 0.01365 0.01686 Eigenvalues --- 0.01818 0.02115 0.02405 0.02695 0.03141 Eigenvalues --- 0.03181 0.03351 0.03860 0.03992 0.04526 Eigenvalues --- 0.05112 0.06387 0.06618 0.07031 0.07130 Eigenvalues --- 0.07882 0.08040 0.09443 0.10399 0.10491 Eigenvalues --- 0.10730 0.11130 0.11312 0.12201 0.12574 Eigenvalues --- 0.16000 0.17953 0.19087 0.22208 0.23648 Eigenvalues --- 0.23784 0.24428 0.26020 0.26646 0.27436 Eigenvalues --- 0.28396 0.29441 0.29989 0.31075 0.32659 Eigenvalues --- 0.33242 0.34042 0.35164 0.35235 0.35386 Eigenvalues --- 0.35912 0.36230 0.38368 0.39302 0.40699 Eigenvalues --- 0.47674 0.53036 0.55140 Eigenvectors required to have negative eigenvalues: D1 D11 D14 D4 D26 1 -0.32103 0.29573 0.27448 0.26930 -0.22726 D6 R7 A8 D48 A11 1 -0.22275 0.21222 0.21144 -0.15901 0.15202 RFO step: Lambda0=1.930422061D-05 Lambda=-2.09618039D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07957445 RMS(Int)= 0.00429916 Iteration 2 RMS(Cart)= 0.00502176 RMS(Int)= 0.00134235 Iteration 3 RMS(Cart)= 0.00001605 RMS(Int)= 0.00134230 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00134230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61447 0.00093 0.00000 -0.00009 -0.00058 2.61389 R2 2.63237 0.00008 0.00000 -0.00223 -0.00243 2.62994 R3 2.04370 0.00044 0.00000 -0.00163 -0.00112 2.04258 R4 2.04330 -0.00015 0.00000 0.00216 0.00180 2.04510 R5 2.63133 -0.00025 0.00000 0.00097 0.00078 2.63211 R6 2.68510 -0.00019 0.00000 -0.00303 -0.00254 2.68255 R7 4.76524 -0.00074 0.00000 -0.02108 -0.02167 4.74357 R8 4.45333 -0.00009 0.00000 -0.15521 -0.15531 4.29802 R9 4.40686 -0.00037 0.00000 0.04151 0.04177 4.44863 R10 2.68448 0.00019 0.00000 0.00327 0.00376 2.68824 R11 2.08704 -0.00002 0.00000 0.00010 0.00010 2.08713 R12 2.06702 -0.00005 0.00000 -0.00115 -0.00115 2.06587 R13 2.61379 0.00028 0.00000 -0.00568 -0.00518 2.60861 R14 2.66643 -0.00045 0.00000 0.00091 0.00120 2.66764 R15 2.05431 0.00003 0.00000 0.00030 0.00030 2.05461 R16 2.05777 0.00002 0.00000 -0.00045 -0.00045 2.05732 R17 2.86197 0.00032 0.00000 0.00101 0.00110 2.86307 R18 2.61365 0.00051 0.00000 -0.00238 -0.00260 2.61105 R19 2.05770 0.00003 0.00000 0.00081 0.00081 2.05851 R20 2.86277 0.00006 0.00000 -0.00285 -0.00337 2.85941 R21 2.05429 -0.00001 0.00000 -0.00014 -0.00014 2.05415 R22 2.07511 0.00004 0.00000 0.00233 0.00299 2.07811 R23 2.07627 0.00001 0.00000 -0.00009 -0.00009 2.07618 R24 2.94372 -0.00018 0.00000 0.00232 0.00186 2.94558 R25 2.07616 -0.00003 0.00000 -0.00350 -0.00295 2.07321 R26 2.07629 0.00001 0.00000 0.00024 0.00024 2.07653 A1 1.90150 0.00000 0.00000 -0.00352 -0.00337 1.89813 A2 2.21829 -0.00047 0.00000 -0.01662 -0.01697 2.20132 A3 2.02878 0.00040 0.00000 0.01752 0.01816 2.04694 A4 2.21651 0.00016 0.00000 -0.00576 -0.00733 2.20919 A5 1.90206 -0.00019 0.00000 0.00361 0.00389 1.90596 A6 2.03219 0.00007 0.00000 0.00149 0.00332 2.03551 A7 1.84971 -0.00010 0.00000 -0.00048 -0.00117 1.84854 A8 1.14022 -0.00040 0.00000 0.01952 0.02012 1.16033 A9 1.81170 -0.00032 0.00000 -0.03992 -0.04562 1.76608 A10 0.91374 0.00015 0.00000 0.01526 0.01510 0.92884 A11 1.81556 -0.00063 0.00000 -0.00876 -0.01487 1.80069 A12 1.84981 0.00004 0.00000 -0.00493 -0.00549 1.84431 A13 1.87295 0.00025 0.00000 -0.00036 -0.00018 1.87277 A14 1.91861 -0.00008 0.00000 0.00018 0.00015 1.91875 A15 1.91199 -0.00005 0.00000 -0.00002 -0.00007 1.91191 A16 1.91824 -0.00012 0.00000 -0.00323 -0.00320 1.91504 A17 1.91212 -0.00002 0.00000 0.00165 0.00153 1.91366 A18 1.92909 0.00002 0.00000 0.00172 0.00172 1.93081 A19 2.06997 -0.00008 0.00000 -0.00685 -0.00771 2.06226 A20 2.09587 0.00006 0.00000 0.00534 0.00563 2.10150 A21 2.09050 0.00000 0.00000 0.00100 0.00148 2.09198 A22 2.07644 -0.00012 0.00000 0.00329 0.00350 2.07994 A23 2.10740 0.00013 0.00000 -0.00933 -0.00961 2.09779 A24 2.02264 -0.00002 0.00000 0.00471 0.00489 2.02753 A25 2.14732 -0.00024 0.00000 -0.02794 -0.02816 2.11916 A26 1.46470 0.00014 0.00000 -0.00561 -0.00379 1.46091 A27 1.45265 0.00003 0.00000 -0.00584 -0.00784 1.44481 A28 2.07651 -0.00006 0.00000 -0.00314 -0.00389 2.07262 A29 2.10258 0.00008 0.00000 0.02239 0.02291 2.12549 A30 2.02307 0.00003 0.00000 -0.00278 -0.00323 2.01984 A31 2.06710 -0.00005 0.00000 0.00638 0.00479 2.07189 A32 2.09110 -0.00003 0.00000 -0.00241 -0.00177 2.08933 A33 2.09759 0.00006 0.00000 -0.00515 -0.00424 2.09335 A34 1.92446 0.00008 0.00000 -0.00415 -0.00461 1.91985 A35 1.88367 -0.00005 0.00000 0.00943 0.01090 1.89457 A36 1.96902 0.00002 0.00000 -0.00375 -0.00745 1.96157 A37 1.83866 0.00005 0.00000 -0.00291 -0.00376 1.83490 A38 1.93815 -0.00017 0.00000 -0.00663 -0.00449 1.93366 A39 1.90434 0.00006 0.00000 0.00879 0.01030 1.91464 A40 1.76401 -0.00027 0.00000 0.06254 0.06013 1.82414 A41 1.96837 -0.00015 0.00000 0.00299 0.00013 1.96851 A42 1.92012 0.00018 0.00000 0.01130 0.01193 1.93205 A43 1.88790 0.00013 0.00000 -0.00964 -0.00940 1.87850 A44 1.94066 -0.00008 0.00000 -0.02004 -0.01937 1.92129 A45 1.90462 0.00002 0.00000 0.00623 0.00791 1.91253 A46 1.83665 -0.00009 0.00000 0.00981 0.00972 1.84638 A47 1.77780 -0.00009 0.00000 -0.00760 -0.01042 1.76738 D1 -2.58239 0.00007 0.00000 -0.02803 -0.02994 -2.61233 D2 0.00178 0.00016 0.00000 -0.02826 -0.02844 -0.02666 D3 -0.00365 0.00009 0.00000 -0.02652 -0.02731 -0.03096 D4 2.58052 0.00018 0.00000 -0.02675 -0.02581 2.55471 D5 0.17556 -0.00016 0.00000 0.03286 0.03300 0.20856 D6 -2.47163 0.00012 0.00000 0.04300 0.04259 -2.42904 D7 1.93232 0.00046 0.00000 0.01747 0.01362 1.94594 D8 1.29715 0.00029 0.00000 -0.07006 -0.07130 1.22584 D9 -1.80690 0.00035 0.00000 0.01240 0.00944 -1.79746 D10 -2.44207 0.00019 0.00000 -0.07513 -0.07549 -2.51756 D11 -1.27699 -0.00028 0.00000 -0.11980 -0.11682 -1.39380 D12 2.45737 -0.00031 0.00000 -0.11989 -0.11823 2.33914 D13 -0.17843 -0.00007 0.00000 0.01244 0.01254 -0.16588 D14 2.47180 0.00006 0.00000 0.00952 0.01001 2.48180 D15 -0.28427 0.00008 0.00000 -0.02551 -0.02567 -0.30994 D16 1.80135 0.00004 0.00000 -0.02950 -0.02955 1.77180 D17 -2.35885 -0.00001 0.00000 -0.02726 -0.02736 -2.38621 D18 0.10957 0.00026 0.00000 0.09935 0.09924 0.20881 D19 2.21771 0.00021 0.00000 0.08426 0.08515 2.30285 D20 -2.02208 0.00021 0.00000 0.08352 0.08401 -1.93806 D21 2.43621 0.00005 0.00000 -0.02456 -0.02609 2.41012 D22 -1.73883 0.00001 0.00000 -0.03965 -0.04018 -1.77902 D23 0.30457 0.00000 0.00000 -0.04039 -0.04132 0.26325 D24 0.31712 -0.00005 0.00000 0.16268 0.16280 0.47992 D25 -0.43192 0.00001 0.00000 0.05488 0.05621 -0.37570 D26 -0.34886 0.00014 0.00000 0.17463 0.17272 -0.17614 D27 0.28535 0.00005 0.00000 0.00778 0.00781 0.29316 D28 -1.80050 0.00007 0.00000 0.00959 0.00954 -1.79096 D29 2.35984 0.00013 0.00000 0.00846 0.00847 2.36830 D30 2.99009 -0.00012 0.00000 -0.01196 -0.01216 2.97793 D31 -0.57898 -0.00012 0.00000 -0.01429 -0.01414 -0.59312 D32 0.09584 -0.00004 0.00000 -0.00978 -0.00962 0.08623 D33 2.80997 -0.00005 0.00000 -0.01210 -0.01160 2.79837 D34 -0.00077 0.00002 0.00000 -0.01768 -0.01702 -0.01779 D35 -2.89360 0.00008 0.00000 -0.01170 -0.01103 -2.90463 D36 2.89425 -0.00005 0.00000 -0.01922 -0.01893 2.87532 D37 0.00142 0.00002 0.00000 -0.01325 -0.01295 -0.01153 D38 0.53798 0.00017 0.00000 0.10014 0.10016 0.63815 D39 2.71557 0.00009 0.00000 0.08472 0.08397 2.79954 D40 -1.57015 0.00015 0.00000 0.09701 0.09659 -1.47356 D41 -3.01857 0.00014 0.00000 0.09768 0.09805 -2.92051 D42 -0.84098 0.00006 0.00000 0.08226 0.08186 -0.75912 D43 1.15649 0.00012 0.00000 0.09456 0.09448 1.25096 D44 -1.20176 0.00009 0.00000 -0.01941 -0.01722 -1.21898 D45 1.69011 0.00002 0.00000 -0.02500 -0.02285 1.66726 D46 -2.98993 0.00012 0.00000 0.01071 0.01043 -2.97950 D47 -0.09806 0.00004 0.00000 0.00512 0.00480 -0.09326 D48 0.59024 0.00002 0.00000 -0.03069 -0.03170 0.55854 D49 -2.80107 -0.00006 0.00000 -0.03628 -0.03733 -2.83840 D50 -0.57423 -0.00008 0.00000 0.09977 0.09768 -0.47655 D51 -2.57402 -0.00015 0.00000 0.10018 0.09856 -2.47546 D52 1.60387 -0.00021 0.00000 0.08509 0.08290 1.68677 D53 -2.74796 0.00017 0.00000 0.13085 0.13058 -2.61738 D54 1.53543 0.00010 0.00000 0.13126 0.13146 1.66689 D55 -0.56986 0.00003 0.00000 0.11617 0.11580 -0.45406 D56 0.81941 0.00009 0.00000 0.09100 0.09005 0.90946 D57 -1.18038 0.00002 0.00000 0.09140 0.09093 -1.08945 D58 2.99751 -0.00005 0.00000 0.07632 0.07527 3.07278 D59 0.62874 -0.00005 0.00000 -0.08162 -0.08327 0.54547 D60 2.65687 -0.00003 0.00000 -0.07418 -0.07480 2.58207 D61 -1.56692 -0.00002 0.00000 -0.06883 -0.06706 -1.63398 D62 0.01929 -0.00009 0.00000 -0.13843 -0.13786 -0.11857 D63 -2.14704 -0.00015 0.00000 -0.14017 -0.13885 -2.28589 D64 2.11785 -0.00001 0.00000 -0.14437 -0.14421 1.97364 D65 2.18991 -0.00009 0.00000 -0.15185 -0.15284 2.03707 D66 0.02358 -0.00015 0.00000 -0.15359 -0.15383 -0.13025 D67 -1.99472 -0.00001 0.00000 -0.15779 -0.15919 -2.15391 D68 -2.07414 -0.00009 0.00000 -0.15393 -0.15387 -2.22802 D69 2.04271 -0.00015 0.00000 -0.15568 -0.15487 1.88784 D70 0.02441 -0.00001 0.00000 -0.15988 -0.16022 -0.13581 D71 -0.61814 0.00061 0.00000 -0.07611 -0.07766 -0.69580 D72 1.57530 0.00049 0.00000 -0.07845 -0.08284 1.49246 D73 -2.64803 0.00043 0.00000 -0.07562 -0.07785 -2.72588 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.330223 0.001800 NO RMS Displacement 0.080329 0.001200 NO Predicted change in Energy=-7.950501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738056 0.755336 -0.761674 2 6 0 0.681751 -0.610912 -0.970174 3 8 0 1.776572 1.030554 0.122959 4 1 0 0.484374 1.520796 -1.481419 5 1 0 0.351818 -1.112838 -1.870403 6 8 0 1.703282 -1.226612 -0.250851 7 6 0 2.526531 -0.170094 0.228408 8 1 0 3.439423 -0.099378 -0.389222 9 1 0 2.783106 -0.350247 1.275703 10 6 0 -0.812480 -0.764426 1.474201 11 6 0 -1.109636 -1.335329 0.253003 12 6 0 -1.120479 1.384889 0.443942 13 6 0 -0.829595 0.643651 1.573132 14 1 0 -0.352361 -1.356851 2.261244 15 1 0 -0.952973 -2.403745 0.114512 16 1 0 -0.985288 2.465275 0.477150 17 1 0 -0.391556 1.128022 2.442092 18 6 0 -2.061725 0.873232 -0.624624 19 1 0 -1.773780 1.279201 -1.605230 20 1 0 -3.064496 1.277749 -0.429979 21 6 0 -2.122242 -0.683764 -0.666529 22 1 0 -1.994708 -1.038113 -1.696962 23 1 0 -3.120372 -1.022006 -0.355403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383212 0.000000 3 O 1.391702 2.255656 0.000000 4 H 1.080887 2.201024 2.117580 0.000000 5 H 2.206475 1.082219 3.255387 2.665502 0.000000 6 O 2.262900 1.392852 2.289083 3.247812 2.112427 7 C 2.243953 2.243687 1.419547 3.154841 3.165936 8 H 2.857733 2.864250 2.074644 3.542623 3.571317 9 H 3.091188 3.086681 2.061198 4.048048 4.048541 10 C 3.116565 2.869017 3.427973 3.954714 3.558561 11 C 2.968909 2.286921 3.734235 3.702234 2.587316 12 C 2.303041 3.038252 2.936237 2.510187 3.709783 13 C 2.814485 3.213487 3.007458 3.438922 4.042144 14 H 3.845566 3.473884 3.847638 4.794633 4.198323 15 H 3.688777 2.657652 4.386900 4.473810 2.703481 16 H 2.725526 3.786382 3.132371 2.624488 4.483497 17 H 3.417461 3.977366 3.176265 4.039241 4.916470 18 C 2.805612 3.138271 3.913586 2.763341 3.364763 19 H 2.700990 3.163140 3.956446 2.274413 3.210971 20 H 3.852576 4.230038 4.878810 3.709323 4.411455 21 C 3.203337 2.821326 4.331619 3.509783 2.784670 22 H 3.399886 2.806092 4.670551 3.569358 2.354113 23 H 4.267490 3.873381 5.331218 4.552795 3.789404 6 7 8 9 10 6 O 0.000000 7 C 1.422553 0.000000 8 H 2.074606 1.104464 0.000000 9 H 2.065043 1.093212 1.807114 0.000000 10 C 3.085203 3.613063 4.689703 3.624801 0.000000 11 C 2.859755 3.818388 4.757517 4.143639 1.380419 12 C 3.908491 3.970530 4.867229 4.352068 2.403301 13 C 3.638717 3.705947 4.756831 3.758710 1.411652 14 H 3.248576 3.718713 4.794145 3.437397 1.087251 15 H 2.928279 4.136316 4.985679 4.418541 2.134445 16 H 4.624762 4.397717 5.187110 4.771335 3.384516 17 H 4.145430 3.885966 4.919274 3.691101 2.166876 18 C 4.327162 4.782079 5.591423 5.346076 2.940681 19 H 4.494820 4.894421 5.527807 5.632058 3.818823 20 H 5.388471 5.812857 6.648241 6.305091 3.587194 21 C 3.886142 4.761917 5.599154 5.286391 2.510918 22 H 3.975160 4.990200 5.667555 5.668985 3.395414 23 H 4.829123 5.740566 6.624447 6.161397 2.956376 11 12 13 14 15 11 C 0.000000 12 C 2.726933 0.000000 13 C 2.395314 1.381708 0.000000 14 H 2.146383 3.377830 2.168700 0.000000 15 H 1.088685 3.806617 3.380742 2.462758 0.000000 16 H 3.809238 1.089318 2.131604 4.265237 4.882613 17 H 3.372810 2.142408 1.087007 2.491754 4.266872 18 C 2.560165 1.513133 2.530017 4.027832 3.537546 19 H 3.275650 2.153388 3.376003 4.890688 4.146725 20 H 3.334085 2.134109 3.067462 4.641065 4.278832 21 C 1.515073 2.552646 2.906725 3.486744 2.221609 22 H 2.161955 3.349431 3.857374 4.297242 2.496317 23 H 2.124003 3.229809 3.426561 3.823722 2.612976 16 17 18 19 20 16 H 0.000000 17 H 2.449849 0.000000 18 C 2.215226 3.501304 0.000000 19 H 2.522855 4.279511 1.099687 0.000000 20 H 2.560509 3.926299 1.098668 1.745613 0.000000 21 C 3.537954 3.992664 1.558735 2.203592 2.188912 22 H 4.244929 4.939029 2.192633 2.329629 2.848318 23 H 4.172871 4.460385 2.187496 2.944644 2.301642 21 22 23 21 C 0.000000 22 H 1.097096 0.000000 23 H 1.098850 1.751331 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 0.730752 0.648241 -0.929435 2 6 0 0.759003 -0.733855 -0.881580 3 8 0 1.739186 1.145084 -0.109043 4 1 0 0.441270 1.250680 -1.778896 5 1 0 0.471584 -1.412585 -1.673991 6 8 0 1.805942 -1.142474 -0.058788 7 6 0 2.558143 0.032735 0.218223 8 1 0 3.473244 0.043954 -0.400084 9 1 0 2.811188 0.065073 1.281253 10 6 0 -0.755501 -0.524630 1.546127 11 6 0 -1.001845 -1.328269 0.451122 12 6 0 -1.177852 1.374588 0.135296 13 6 0 -0.858091 0.873774 1.382716 14 1 0 -0.271206 -0.932280 2.430091 15 1 0 -0.779758 -2.392260 0.513060 16 1 0 -1.107959 2.448747 -0.031766 17 1 0 -0.461307 1.536129 2.147851 18 6 0 -2.072634 0.617817 -0.821906 19 1 0 -1.796565 0.852625 -1.860156 20 1 0 -3.100282 0.989166 -0.707401 21 6 0 -2.039377 -0.920886 -0.575041 22 1 0 -1.877295 -1.450894 -1.521846 23 1 0 -3.019514 -1.256323 -0.208591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9420637 1.0141212 0.9443550 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.0079647911 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998241 0.057448 -0.000356 -0.014640 Ang= 6.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489695551 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002187851 0.000514918 -0.001530865 2 6 -0.000235146 0.001046699 0.005515570 3 8 -0.000252969 0.000583947 -0.000682234 4 1 0.000194092 0.001662486 0.000643710 5 1 -0.001018406 -0.001080138 0.001323670 6 8 0.003075736 0.000442758 -0.000324373 7 6 0.000238640 -0.001363608 -0.001100537 8 1 0.000172472 0.000061426 0.000152012 9 1 -0.000075743 -0.000023061 0.000164133 10 6 0.001551532 0.000716740 0.000100466 11 6 -0.001154090 -0.002424903 -0.005209520 12 6 0.000722670 0.001261627 -0.001102265 13 6 -0.000340463 -0.000383878 0.000204220 14 1 -0.000003017 0.000099452 -0.000095780 15 1 -0.000854872 -0.000170399 0.000446104 16 1 0.000336661 -0.000067604 -0.000141269 17 1 -0.000315778 0.000137596 0.000095443 18 6 -0.000986008 -0.001304036 0.000581493 19 1 -0.000371830 0.000224309 0.000614690 20 1 -0.000377447 -0.000829154 0.000192485 21 6 -0.001590835 0.001373845 0.000134646 22 1 -0.000336637 -0.001319398 0.000397687 23 1 -0.000566412 0.000840375 -0.000379486 ------------------------------------------------------------------- Cartesian Forces: Max 0.005515570 RMS 0.001286567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004978388 RMS 0.001226792 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 --- -0.03009 -0.00086 0.00194 0.00405 0.00638 Eigenvalues --- 0.00839 0.00954 0.01243 0.01367 0.01686 Eigenvalues --- 0.01830 0.02117 0.02407 0.02690 0.03135 Eigenvalues --- 0.03185 0.03347 0.03890 0.04011 0.04569 Eigenvalues --- 0.05268 0.06391 0.06630 0.07080 0.07122 Eigenvalues --- 0.07881 0.08033 0.09486 0.10423 0.10563 Eigenvalues --- 0.10684 0.11145 0.11403 0.12195 0.12588 Eigenvalues --- 0.15960 0.17844 0.19055 0.22145 0.23591 Eigenvalues --- 0.23732 0.24431 0.26022 0.26630 0.27428 Eigenvalues --- 0.28361 0.29403 0.29989 0.31028 0.32659 Eigenvalues --- 0.33195 0.34037 0.35116 0.35193 0.35382 Eigenvalues --- 0.35912 0.36189 0.38329 0.39241 0.40690 Eigenvalues --- 0.47627 0.53021 0.55131 Eigenvectors required to have negative eigenvalues: D1 D11 D14 D4 D6 1 -0.31393 0.28372 0.27279 0.26284 -0.22173 A8 R7 D26 A11 D48 1 0.21425 0.21089 -0.20066 0.17402 -0.16313 RFO step: Lambda0=8.299808624D-05 Lambda=-2.33293223D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.05282505 RMS(Int)= 0.00367384 Iteration 2 RMS(Cart)= 0.00557694 RMS(Int)= 0.00115150 Iteration 3 RMS(Cart)= 0.00002091 RMS(Int)= 0.00115146 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00115146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61389 -0.00073 0.00000 0.00507 0.00311 2.61700 R2 2.62994 -0.00005 0.00000 -0.00056 -0.00071 2.62923 R3 2.04258 0.00103 0.00000 0.00636 0.00455 2.04713 R4 2.04510 0.00194 0.00000 -0.00330 -0.00388 2.04122 R5 2.63211 0.00138 0.00000 0.00578 0.00594 2.63805 R6 2.68255 0.00105 0.00000 0.00176 0.00168 2.68424 R7 4.74357 -0.00063 0.00000 -0.01580 -0.01522 4.72835 R8 4.29802 0.00166 0.00000 -0.07225 -0.07315 4.22486 R9 4.44863 0.00178 0.00000 0.24276 0.24357 4.69220 R10 2.68824 -0.00091 0.00000 -0.00338 -0.00338 2.68485 R11 2.08713 0.00006 0.00000 -0.00083 -0.00083 2.08630 R12 2.06587 0.00014 0.00000 0.00180 0.00180 2.06767 R13 2.60861 0.00216 0.00000 0.01220 0.01251 2.62112 R14 2.66764 0.00133 0.00000 -0.00483 -0.00409 2.66354 R15 2.05461 -0.00013 0.00000 -0.00023 -0.00023 2.05437 R16 2.05732 -0.00001 0.00000 -0.00002 -0.00002 2.05729 R17 2.86307 -0.00241 0.00000 -0.00406 -0.00415 2.85892 R18 2.61105 0.00001 0.00000 0.00872 0.00914 2.62020 R19 2.05851 -0.00003 0.00000 -0.00007 -0.00007 2.05845 R20 2.85941 0.00083 0.00000 0.00653 0.00612 2.86553 R21 2.05415 0.00001 0.00000 0.00019 0.00019 2.05433 R22 2.07811 -0.00017 0.00000 0.00017 0.00006 2.07817 R23 2.07618 0.00007 0.00000 -0.00130 -0.00130 2.07488 R24 2.94558 0.00007 0.00000 -0.00424 -0.00300 2.94259 R25 2.07321 -0.00168 0.00000 -0.00086 -0.00011 2.07310 R26 2.07653 0.00015 0.00000 0.00058 0.00058 2.07710 A1 1.89813 -0.00067 0.00000 0.00384 0.00520 1.90334 A2 2.20132 0.00375 0.00000 0.01804 0.01582 2.21714 A3 2.04694 -0.00249 0.00000 -0.01898 -0.01849 2.02846 A4 2.20919 -0.00145 0.00000 -0.01909 -0.02192 2.18727 A5 1.90596 0.00075 0.00000 -0.00614 -0.00754 1.89842 A6 2.03551 0.00006 0.00000 -0.01898 -0.01853 2.01698 A7 1.84854 0.00036 0.00000 0.00371 0.00248 1.85102 A8 1.16033 -0.00035 0.00000 0.00037 0.00102 1.16135 A9 1.76608 0.00042 0.00000 -0.01345 -0.01420 1.75188 A10 0.92884 -0.00045 0.00000 0.00322 0.00256 0.93140 A11 1.80069 0.00498 0.00000 0.04351 0.04095 1.84164 A12 1.84431 -0.00047 0.00000 0.01207 0.01173 1.85605 A13 1.87277 -0.00011 0.00000 0.00246 0.00194 1.87471 A14 1.91875 -0.00002 0.00000 0.00131 0.00127 1.92003 A15 1.91191 0.00003 0.00000 -0.00366 -0.00337 1.90854 A16 1.91504 0.00052 0.00000 -0.00013 -0.00012 1.91492 A17 1.91366 -0.00036 0.00000 0.00189 0.00214 1.91579 A18 1.93081 -0.00005 0.00000 -0.00174 -0.00175 1.92906 A19 2.06226 0.00123 0.00000 0.00365 0.00324 2.06549 A20 2.10150 -0.00047 0.00000 0.00067 0.00067 2.10217 A21 2.09198 -0.00051 0.00000 0.00078 0.00102 2.09300 A22 2.07994 0.00040 0.00000 -0.00351 -0.00353 2.07641 A23 2.09779 -0.00095 0.00000 -0.01656 -0.01781 2.07997 A24 2.02753 0.00045 0.00000 0.00179 0.00208 2.02961 A25 2.11916 -0.00046 0.00000 0.02042 0.02191 2.14106 A26 1.46091 -0.00064 0.00000 -0.00307 -0.00331 1.45761 A27 1.44481 0.00114 0.00000 0.01126 0.01020 1.45501 A28 2.07262 0.00103 0.00000 -0.00100 -0.00090 2.07172 A29 2.12549 -0.00113 0.00000 -0.00426 -0.00500 2.12050 A30 2.01984 0.00009 0.00000 -0.00693 -0.00697 2.01286 A31 2.07189 -0.00047 0.00000 -0.00781 -0.00785 2.06404 A32 2.08933 0.00054 0.00000 0.00605 0.00619 2.09552 A33 2.09335 0.00000 0.00000 0.00010 0.00015 2.09350 A34 1.91985 -0.00157 0.00000 -0.01987 -0.02112 1.89873 A35 1.89457 0.00047 0.00000 0.00912 0.01023 1.90480 A36 1.96157 0.00130 0.00000 0.00446 0.00299 1.96456 A37 1.83490 0.00057 0.00000 -0.00084 -0.00187 1.83303 A38 1.93366 0.00047 0.00000 0.01579 0.01909 1.95274 A39 1.91464 -0.00130 0.00000 -0.00915 -0.00969 1.90495 A40 1.82414 0.00082 0.00000 0.05143 0.05144 1.87558 A41 1.96851 0.00044 0.00000 -0.01091 -0.01213 1.95638 A42 1.93205 -0.00389 0.00000 -0.02042 -0.02146 1.91059 A43 1.87850 0.00126 0.00000 0.00647 0.00787 1.88637 A44 1.92129 0.00303 0.00000 0.04008 0.04293 1.96422 A45 1.91253 -0.00127 0.00000 -0.01072 -0.01246 1.90007 A46 1.84638 0.00038 0.00000 -0.00510 -0.00533 1.84104 A47 1.76738 -0.00320 0.00000 -0.10618 -0.10580 1.66159 D1 -2.61233 0.00000 0.00000 0.04952 0.04806 -2.56427 D2 -0.02666 -0.00107 0.00000 -0.04036 -0.04049 -0.06714 D3 -0.03096 0.00002 0.00000 0.04787 0.04618 0.01522 D4 2.55471 -0.00106 0.00000 -0.04201 -0.04236 2.51235 D5 0.20856 0.00099 0.00000 0.00277 0.00292 0.21149 D6 -2.42904 -0.00124 0.00000 -0.00844 -0.00693 -2.43597 D7 1.94594 -0.00318 0.00000 -0.07558 -0.07669 1.86926 D8 1.22584 -0.00192 0.00000 -0.09212 -0.09319 1.13265 D9 -1.79746 -0.00243 0.00000 -0.06977 -0.07115 -1.86861 D10 -2.51756 -0.00118 0.00000 -0.08630 -0.08765 -2.60521 D11 -1.39380 0.00251 0.00000 -0.08504 -0.08601 -1.47981 D12 2.33914 0.00352 0.00000 0.00715 0.00490 2.34404 D13 -0.16588 0.00061 0.00000 0.06012 0.06042 -0.10546 D14 2.48180 -0.00092 0.00000 -0.02028 -0.02013 2.46167 D15 -0.30994 -0.00073 0.00000 0.03509 0.03536 -0.27458 D16 1.77180 -0.00018 0.00000 0.03712 0.03708 1.80888 D17 -2.38621 -0.00025 0.00000 0.03343 0.03355 -2.35266 D18 0.20881 -0.00226 0.00000 -0.00038 -0.00076 0.20805 D19 2.30285 -0.00153 0.00000 0.00104 0.00109 2.30394 D20 -1.93806 -0.00153 0.00000 -0.00757 -0.00733 -1.94539 D21 2.41012 -0.00064 0.00000 -0.02656 -0.02797 2.38215 D22 -1.77902 0.00008 0.00000 -0.02513 -0.02613 -1.80514 D23 0.26325 0.00008 0.00000 -0.03375 -0.03454 0.22871 D24 0.47992 -0.00184 0.00000 0.06183 0.06415 0.54407 D25 -0.37570 -0.00041 0.00000 0.04271 0.04413 -0.33157 D26 -0.17614 -0.00203 0.00000 0.10218 0.10332 -0.07282 D27 0.29316 -0.00013 0.00000 -0.05785 -0.05823 0.23493 D28 -1.79096 -0.00033 0.00000 -0.06079 -0.06084 -1.85179 D29 2.36830 -0.00037 0.00000 -0.05977 -0.05996 2.30834 D30 2.97793 0.00118 0.00000 0.03654 0.03706 3.01499 D31 -0.59312 0.00104 0.00000 -0.01076 -0.00948 -0.60259 D32 0.08623 0.00011 0.00000 0.01366 0.01373 0.09996 D33 2.79837 -0.00002 0.00000 -0.03364 -0.03281 2.76557 D34 -0.01779 -0.00088 0.00000 -0.05019 -0.04978 -0.06757 D35 -2.90463 -0.00114 0.00000 -0.04292 -0.04327 -2.94790 D36 2.87532 0.00018 0.00000 -0.02745 -0.02663 2.84868 D37 -0.01153 -0.00008 0.00000 -0.02019 -0.02012 -0.03165 D38 0.63815 -0.00070 0.00000 0.08996 0.08832 0.72646 D39 2.79954 0.00064 0.00000 0.11897 0.11928 2.91883 D40 -1.47356 -0.00024 0.00000 0.10576 0.10606 -1.36751 D41 -2.92051 -0.00083 0.00000 0.04295 0.04183 -2.87868 D42 -0.75912 0.00052 0.00000 0.07195 0.07280 -0.68632 D43 1.25096 -0.00037 0.00000 0.05875 0.05957 1.31054 D44 -1.21898 -0.00084 0.00000 -0.00181 -0.00220 -1.22118 D45 1.66726 -0.00050 0.00000 -0.00821 -0.00780 1.65946 D46 -2.97950 -0.00042 0.00000 -0.01074 -0.01197 -2.99147 D47 -0.09326 -0.00008 0.00000 -0.01713 -0.01757 -0.11083 D48 0.55854 -0.00044 0.00000 0.02625 0.02519 0.58373 D49 -2.83840 -0.00010 0.00000 0.01986 0.01959 -2.81881 D50 -0.47655 0.00007 0.00000 0.07586 0.07517 -0.40138 D51 -2.47546 -0.00003 0.00000 0.08245 0.08313 -2.39233 D52 1.68677 0.00045 0.00000 0.08480 0.08633 1.77311 D53 -2.61738 0.00015 0.00000 0.04500 0.04340 -2.57399 D54 1.66689 0.00005 0.00000 0.05158 0.05135 1.71824 D55 -0.45406 0.00052 0.00000 0.05394 0.05456 -0.39950 D56 0.90946 -0.00008 0.00000 0.07970 0.07811 0.98757 D57 -1.08945 -0.00018 0.00000 0.08628 0.08607 -1.00339 D58 3.07278 0.00029 0.00000 0.08864 0.08927 -3.12113 D59 0.54547 -0.00018 0.00000 -0.07206 -0.07276 0.47271 D60 2.58207 -0.00009 0.00000 -0.07149 -0.07196 2.51011 D61 -1.63398 -0.00105 0.00000 -0.07473 -0.07474 -1.70872 D62 -0.11857 -0.00058 0.00000 -0.10459 -0.10415 -0.22272 D63 -2.28589 0.00189 0.00000 -0.10028 -0.09952 -2.38541 D64 1.97364 0.00042 0.00000 -0.11089 -0.11040 1.86324 D65 2.03707 -0.00134 0.00000 -0.11547 -0.11530 1.92177 D66 -0.13025 0.00113 0.00000 -0.11117 -0.11066 -0.24091 D67 -2.15391 -0.00033 0.00000 -0.12177 -0.12154 -2.27545 D68 -2.22802 -0.00114 0.00000 -0.11277 -0.11236 -2.34038 D69 1.88784 0.00133 0.00000 -0.10847 -0.10773 1.78012 D70 -0.13581 -0.00013 0.00000 -0.11907 -0.11861 -0.25442 D71 -0.69580 -0.00057 0.00000 -0.08564 -0.08062 -0.77641 D72 1.49246 -0.00060 0.00000 -0.08534 -0.08103 1.41143 D73 -2.72588 -0.00032 0.00000 -0.08016 -0.07639 -2.80227 Item Value Threshold Converged? Maximum Force 0.004978 0.000450 NO RMS Force 0.001227 0.000300 NO Maximum Displacement 0.269208 0.001800 NO RMS Displacement 0.055293 0.001200 NO Predicted change in Energy=-1.540666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773510 0.789355 -0.735629 2 6 0 0.677902 -0.580188 -0.917408 3 8 0 1.848327 1.062055 0.104725 4 1 0 0.516684 1.561876 -1.450320 5 1 0 0.339712 -1.068310 -1.819697 6 8 0 1.746881 -1.195798 -0.263866 7 6 0 2.583679 -0.148862 0.207577 8 1 0 3.494508 -0.091644 -0.413700 9 1 0 2.844403 -0.326843 1.255212 10 6 0 -0.829034 -0.787645 1.456029 11 6 0 -1.136454 -1.353744 0.227657 12 6 0 -1.118323 1.364182 0.433386 13 6 0 -0.861094 0.616656 1.572488 14 1 0 -0.371146 -1.386408 2.239399 15 1 0 -0.999980 -2.425266 0.091914 16 1 0 -1.005537 2.446543 0.481454 17 1 0 -0.455032 1.099117 2.458005 18 6 0 -2.043284 0.856059 -0.655485 19 1 0 -1.687423 1.231141 -1.626084 20 1 0 -3.036157 1.305802 -0.523205 21 6 0 -2.180061 -0.695051 -0.647444 22 1 0 -2.137167 -1.126251 -1.655273 23 1 0 -3.171693 -0.962386 -0.255855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384858 0.000000 3 O 1.391327 2.260887 0.000000 4 H 1.083296 2.213238 2.107429 0.000000 5 H 2.194152 1.080167 3.243111 2.661886 0.000000 6 O 2.260717 1.395997 2.289989 3.244352 2.101662 7 C 2.246464 2.254688 1.420437 3.154000 3.160793 8 H 2.878130 2.902700 2.075982 3.560358 3.589351 9 H 3.081873 3.078666 2.060297 4.037999 4.034638 10 C 3.139816 2.819060 3.523588 3.972162 3.489287 11 C 3.027996 2.280670 3.841890 3.748242 2.540118 12 C 2.296966 2.971808 3.000051 2.502134 3.622052 13 C 2.833577 3.162361 3.113466 3.453850 3.973407 14 H 3.859401 3.422853 3.934192 4.805689 4.133130 15 H 3.763494 2.690415 4.502713 4.536084 2.700067 16 H 2.718928 3.735222 3.194255 2.613722 4.411256 17 H 3.435778 3.936625 3.293139 4.053811 4.860873 18 C 2.818724 3.088084 3.970515 2.771891 3.276776 19 H 2.654105 3.062335 3.940281 2.235702 3.071520 20 H 3.850378 4.184088 4.930709 3.680733 4.325944 21 C 3.306784 2.872982 4.458821 3.607043 2.804060 22 H 3.603794 2.960953 4.875493 3.782983 2.483007 23 H 4.343202 3.924679 5.424848 4.626313 3.845359 6 7 8 9 10 6 O 0.000000 7 C 1.420762 0.000000 8 H 2.072633 1.104024 0.000000 9 H 2.065729 1.094163 1.806439 0.000000 10 C 3.124094 3.689618 4.761651 3.707668 0.000000 11 C 2.929192 3.910439 4.842525 4.237643 1.387038 12 C 3.905003 4.005634 4.910722 4.386132 2.399968 13 C 3.668612 3.783578 4.839205 3.836869 1.409486 14 H 3.284617 3.793522 4.864014 3.525770 1.087127 15 H 3.030415 4.247117 5.089387 4.531657 2.138185 16 H 4.625792 4.437747 5.243482 4.807536 3.382443 17 H 4.186124 3.981914 5.026278 3.790296 2.168802 18 C 4.327682 4.812851 5.623500 5.379545 2.938479 19 H 4.420419 4.848611 5.483798 5.591656 3.783087 20 H 5.403953 5.850867 6.679404 6.356830 3.629226 21 C 3.977279 4.870585 5.711346 5.385249 2.501689 22 H 4.126339 5.168354 5.858983 5.824604 3.392060 23 H 4.924115 5.831028 6.724682 6.235434 2.906740 11 12 13 14 15 11 C 0.000000 12 C 2.725761 0.000000 13 C 2.401430 1.386548 0.000000 14 H 2.152642 3.374270 2.167276 0.000000 15 H 1.088673 3.806641 3.385952 2.467052 0.000000 16 H 3.811002 1.089283 2.135347 4.264310 4.887360 17 H 3.384570 2.146928 1.087105 2.496530 4.279793 18 C 2.546667 1.516372 2.533525 4.025551 3.523376 19 H 3.228243 2.140792 3.360249 4.850372 4.097976 20 H 3.353483 2.143960 3.098024 4.688524 4.294794 21 C 1.512876 2.556545 2.896264 3.476206 2.221009 22 H 2.144436 3.406288 3.883880 4.284271 2.456277 23 H 2.128178 3.178726 3.342914 3.774804 2.641457 16 17 18 19 20 16 H 0.000000 17 H 2.454662 0.000000 18 C 2.213412 3.503633 0.000000 19 H 2.526636 4.268021 1.099721 0.000000 20 H 2.536544 3.948740 1.097981 1.743847 0.000000 21 C 3.538860 3.979771 1.557150 2.215998 2.179851 22 H 4.314053 4.970000 2.222148 2.400087 2.829248 23 H 4.105686 4.358335 2.177097 2.981970 2.287908 21 22 23 21 C 0.000000 22 H 1.097038 0.000000 23 H 1.099156 1.747989 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 0.782882 0.726004 -0.849672 2 6 0 0.730003 -0.657599 -0.875724 3 8 0 1.836029 1.124977 -0.032669 4 1 0 0.514912 1.404355 -1.650648 5 1 0 0.420315 -1.254926 -1.720741 6 8 0 1.806075 -1.162138 -0.143387 7 6 0 2.604589 -0.043367 0.216186 8 1 0 3.522980 -0.028981 -0.396366 9 1 0 2.853951 -0.093453 1.280377 10 6 0 -0.807222 -0.640998 1.487275 11 6 0 -1.078786 -1.351756 0.327555 12 6 0 -1.142933 1.371249 0.223152 13 6 0 -0.881931 0.765808 1.442920 14 1 0 -0.344430 -1.132845 2.339188 15 1 0 -0.909098 -2.427064 0.316196 16 1 0 -1.062440 2.455036 0.149232 17 1 0 -0.503981 1.357695 2.272751 18 6 0 -2.035570 0.714927 -0.812136 19 1 0 -1.675622 0.988390 -1.814654 20 1 0 -3.043052 1.146091 -0.744016 21 6 0 -2.127285 -0.828750 -0.629475 22 1 0 -2.056100 -1.369815 -1.581145 23 1 0 -3.116729 -1.080298 -0.222207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9602839 0.9884898 0.9186338 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.1565678726 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.15D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999185 -0.038083 0.003766 0.012811 Ang= -4.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489614601 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0094 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 -0.003291910 0.004790861 0.002032422 2 6 0.002018598 -0.003161241 -0.002469795 3 8 -0.002124153 -0.000037064 -0.000903617 4 1 -0.000092601 -0.000796274 0.000784044 5 1 -0.000950534 -0.001439246 -0.000953416 6 8 -0.001625215 -0.000644693 0.002037767 7 6 -0.000272289 -0.000957242 0.000283866 8 1 0.000089806 0.000112472 0.000109228 9 1 0.000150142 -0.000075775 -0.000065627 10 6 -0.000517080 0.001419841 0.001439099 11 6 0.003340344 0.000600926 0.001571273 12 6 0.000115417 0.000675415 0.000649951 13 6 0.000812841 -0.002244941 -0.000393742 14 1 -0.000052385 -0.000019348 0.000132823 15 1 0.000468988 0.000070515 -0.000070444 16 1 0.000598725 -0.000051553 -0.000240757 17 1 0.000208310 -0.000192285 -0.000062191 18 6 0.000988731 -0.000246096 -0.002108063 19 1 -0.001479664 -0.001444488 -0.001062091 20 1 -0.000003199 0.000067173 0.000865123 21 6 0.001622541 0.000741648 -0.000350332 22 1 -0.000428281 0.003175809 -0.001662519 23 1 0.000422867 -0.000344414 0.000436997 ------------------------------------------------------------------- Cartesian Forces: Max 0.004790861 RMS 0.001379006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004084889 RMS 0.001187824 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 --- -0.03120 -0.00195 0.00193 0.00409 0.00641 Eigenvalues --- 0.00841 0.00965 0.01230 0.01368 0.01692 Eigenvalues --- 0.01822 0.02115 0.02401 0.02702 0.03128 Eigenvalues --- 0.03185 0.03337 0.03897 0.04003 0.04606 Eigenvalues --- 0.05490 0.06407 0.06618 0.07106 0.07220 Eigenvalues --- 0.07863 0.07960 0.09602 0.10438 0.10539 Eigenvalues --- 0.10722 0.11162 0.11755 0.12195 0.12543 Eigenvalues --- 0.15878 0.17702 0.19005 0.22048 0.23460 Eigenvalues --- 0.23746 0.24390 0.26010 0.26671 0.27415 Eigenvalues --- 0.28334 0.29327 0.29982 0.30965 0.32659 Eigenvalues --- 0.33282 0.34031 0.34998 0.35184 0.35380 Eigenvalues --- 0.35911 0.36148 0.38305 0.39218 0.40657 Eigenvalues --- 0.47635 0.52942 0.55091 Eigenvectors required to have negative eigenvalues: D1 D11 D14 D4 D26 1 0.31138 -0.30725 -0.26886 -0.26735 0.22264 R7 D6 A8 A11 D48 1 -0.21606 0.21099 -0.20708 -0.18587 0.16291 RFO step: Lambda0=3.009228296D-04 Lambda=-1.99511768D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06048009 RMS(Int)= 0.00380137 Iteration 2 RMS(Cart)= 0.00443431 RMS(Int)= 0.00112319 Iteration 3 RMS(Cart)= 0.00001460 RMS(Int)= 0.00112314 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00112314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61700 0.00408 0.00000 0.00389 0.00219 2.61919 R2 2.62923 -0.00177 0.00000 0.00313 0.00299 2.63221 R3 2.04713 -0.00049 0.00000 -0.00008 -0.00101 2.04612 R4 2.04122 0.00025 0.00000 0.00268 0.00205 2.04327 R5 2.63805 -0.00039 0.00000 -0.00336 -0.00348 2.63457 R6 2.68424 0.00096 0.00000 -0.00132 -0.00099 2.68325 R7 4.72835 -0.00317 0.00000 0.01109 0.01137 4.73972 R8 4.22486 0.00006 0.00000 0.13474 0.13442 4.35928 R9 4.69220 -0.00282 0.00000 -0.21069 -0.21041 4.48180 R10 2.68485 -0.00027 0.00000 -0.00108 -0.00077 2.68408 R11 2.08630 0.00002 0.00000 0.00079 0.00079 2.08710 R12 2.06767 -0.00001 0.00000 -0.00093 -0.00093 2.06674 R13 2.62112 0.00020 0.00000 -0.00316 -0.00270 2.61842 R14 2.66354 -0.00223 0.00000 -0.00149 -0.00088 2.66266 R15 2.05437 0.00008 0.00000 -0.00007 -0.00007 2.05431 R16 2.05729 0.00000 0.00000 0.00030 0.00030 2.05760 R17 2.85892 0.00333 0.00000 0.00132 0.00135 2.86027 R18 2.62020 0.00062 0.00000 -0.00255 -0.00242 2.61778 R19 2.05845 0.00000 0.00000 -0.00040 -0.00040 2.05804 R20 2.86553 0.00038 0.00000 0.00055 -0.00016 2.86537 R21 2.05433 -0.00006 0.00000 -0.00015 -0.00015 2.05418 R22 2.07817 0.00020 0.00000 -0.00314 -0.00258 2.07559 R23 2.07488 0.00013 0.00000 0.00070 0.00070 2.07559 R24 2.94259 -0.00239 0.00000 -0.00074 -0.00005 2.94254 R25 2.07310 0.00071 0.00000 0.00170 0.00220 2.07531 R26 2.07710 -0.00014 0.00000 -0.00054 -0.00054 2.07657 A1 1.90334 -0.00129 0.00000 -0.00427 -0.00351 1.89983 A2 2.21714 -0.00089 0.00000 0.00670 0.00436 2.22150 A3 2.02846 0.00208 0.00000 -0.00403 -0.00259 2.02587 A4 2.18727 -0.00047 0.00000 0.01847 0.01589 2.20316 A5 1.89842 0.00045 0.00000 0.00202 0.00177 1.90018 A6 2.01698 0.00059 0.00000 0.00794 0.00973 2.02671 A7 1.85102 0.00098 0.00000 -0.00159 -0.00262 1.84840 A8 1.16135 -0.00368 0.00000 -0.01671 -0.01578 1.14557 A9 1.75188 -0.00251 0.00000 0.03307 0.03015 1.78203 A10 0.93140 0.00115 0.00000 -0.00828 -0.00908 0.92232 A11 1.84164 -0.00407 0.00000 0.00133 -0.00315 1.83849 A12 1.85605 -0.00042 0.00000 -0.00466 -0.00557 1.85048 A13 1.87471 0.00040 0.00000 -0.00193 -0.00207 1.87264 A14 1.92003 -0.00014 0.00000 -0.00038 -0.00048 1.91955 A15 1.90854 -0.00003 0.00000 0.00183 0.00200 1.91054 A16 1.91492 -0.00007 0.00000 0.00169 0.00159 1.91651 A17 1.91579 -0.00002 0.00000 -0.00234 -0.00217 1.91362 A18 1.92906 -0.00013 0.00000 0.00104 0.00104 1.93010 A19 2.06549 -0.00065 0.00000 0.00423 0.00356 2.06905 A20 2.10217 0.00029 0.00000 -0.00448 -0.00428 2.09789 A21 2.09300 0.00027 0.00000 -0.00199 -0.00152 2.09148 A22 2.07641 -0.00032 0.00000 -0.00153 -0.00133 2.07508 A23 2.07997 -0.00005 0.00000 0.01833 0.01738 2.09735 A24 2.02961 0.00029 0.00000 -0.00461 -0.00413 2.02548 A25 2.14106 -0.00068 0.00000 0.00209 0.00282 2.14389 A26 1.45761 0.00037 0.00000 0.00222 0.00297 1.46058 A27 1.45501 -0.00035 0.00000 0.00473 0.00306 1.45807 A28 2.07172 -0.00035 0.00000 0.00283 0.00291 2.07463 A29 2.12050 0.00072 0.00000 -0.01064 -0.01064 2.10986 A30 2.01286 -0.00010 0.00000 0.00488 0.00484 2.01770 A31 2.06404 0.00041 0.00000 0.00229 0.00137 2.06541 A32 2.09552 -0.00052 0.00000 -0.00257 -0.00208 2.09345 A33 2.09350 0.00007 0.00000 0.00182 0.00234 2.09584 A34 1.89873 0.00170 0.00000 0.01568 0.01429 1.91302 A35 1.90480 -0.00063 0.00000 -0.01426 -0.01254 1.89225 A36 1.96456 -0.00055 0.00000 0.00896 0.00577 1.97032 A37 1.83303 0.00017 0.00000 0.00584 0.00465 1.83768 A38 1.95274 -0.00106 0.00000 -0.01558 -0.01165 1.94109 A39 1.90495 0.00041 0.00000 -0.00115 -0.00086 1.90409 A40 1.87558 -0.00223 0.00000 -0.06318 -0.06439 1.81120 A41 1.95638 -0.00005 0.00000 0.01025 0.00742 1.96380 A42 1.91059 0.00198 0.00000 0.00261 0.00207 1.91266 A43 1.88637 -0.00009 0.00000 0.00100 0.00227 1.88864 A44 1.96422 -0.00149 0.00000 -0.01659 -0.01381 1.95041 A45 1.90007 -0.00005 0.00000 0.00322 0.00308 1.90315 A46 1.84104 -0.00029 0.00000 -0.00054 -0.00102 1.84003 A47 1.66159 -0.00104 0.00000 0.07399 0.07201 1.73360 D1 -2.56427 -0.00010 0.00000 -0.01293 -0.01447 -2.57874 D2 -0.06714 0.00107 0.00000 0.03366 0.03352 -0.03362 D3 0.01522 0.00036 0.00000 -0.01796 -0.01907 -0.00385 D4 2.51235 0.00153 0.00000 0.02863 0.02892 2.54127 D5 0.21149 -0.00100 0.00000 -0.00106 -0.00112 0.21037 D6 -2.43597 -0.00048 0.00000 -0.00055 0.00033 -2.43564 D7 1.86926 0.00308 0.00000 0.04017 0.03813 1.90739 D8 1.13265 0.00219 0.00000 0.09172 0.09097 1.22362 D9 -1.86861 0.00258 0.00000 0.03510 0.03322 -1.83538 D10 -2.60521 0.00169 0.00000 0.08665 0.08606 -2.51916 D11 -1.47981 -0.00148 0.00000 0.11283 0.11382 -1.36599 D12 2.34404 -0.00265 0.00000 0.06498 0.06509 2.40913 D13 -0.10546 -0.00073 0.00000 -0.05207 -0.05180 -0.15726 D14 2.46167 -0.00012 0.00000 -0.00592 -0.00632 2.45535 D15 -0.27458 0.00023 0.00000 -0.03180 -0.03149 -0.30607 D16 1.80888 0.00031 0.00000 -0.03113 -0.03107 1.77781 D17 -2.35266 0.00004 0.00000 -0.02891 -0.02881 -2.38146 D18 0.20805 0.00099 0.00000 -0.04667 -0.04704 0.16101 D19 2.30394 0.00065 0.00000 -0.04124 -0.04081 2.26313 D20 -1.94539 0.00054 0.00000 -0.03754 -0.03696 -1.98235 D21 2.38215 0.00014 0.00000 0.03568 0.03374 2.41589 D22 -1.80514 -0.00020 0.00000 0.04111 0.03997 -1.76517 D23 0.22871 -0.00031 0.00000 0.04482 0.04382 0.27253 D24 0.54407 -0.00107 0.00000 -0.12970 -0.12731 0.41677 D25 -0.33157 0.00069 0.00000 -0.06022 -0.05840 -0.38997 D26 -0.07282 -0.00115 0.00000 -0.15107 -0.15180 -0.22461 D27 0.23493 0.00008 0.00000 0.05149 0.05117 0.28610 D28 -1.85179 0.00006 0.00000 0.05213 0.05208 -1.79972 D29 2.30834 0.00028 0.00000 0.05126 0.05116 2.35951 D30 3.01499 -0.00020 0.00000 -0.01547 -0.01502 2.99997 D31 -0.60259 -0.00030 0.00000 0.01120 0.01228 -0.59032 D32 0.09996 0.00018 0.00000 -0.00418 -0.00399 0.09597 D33 2.76557 0.00008 0.00000 0.02249 0.02331 2.78887 D34 -0.06757 0.00049 0.00000 0.03693 0.03748 -0.03008 D35 -2.94790 0.00066 0.00000 0.03011 0.03008 -2.91782 D36 2.84868 0.00011 0.00000 0.02536 0.02612 2.87481 D37 -0.03165 0.00028 0.00000 0.01854 0.01872 -0.01293 D38 0.72646 0.00064 0.00000 -0.10694 -0.10797 0.61849 D39 2.91883 0.00016 0.00000 -0.11911 -0.11900 2.79982 D40 -1.36751 0.00080 0.00000 -0.11786 -0.11791 -1.48541 D41 -2.87868 0.00038 0.00000 -0.08036 -0.08089 -2.95957 D42 -0.68632 -0.00010 0.00000 -0.09253 -0.09192 -0.77824 D43 1.31054 0.00054 0.00000 -0.09127 -0.09082 1.21971 D44 -1.22118 0.00052 0.00000 0.00718 0.00774 -1.21345 D45 1.65946 0.00027 0.00000 0.01331 0.01447 1.67393 D46 -2.99147 0.00075 0.00000 0.00053 -0.00055 -2.99202 D47 -0.11083 0.00049 0.00000 0.00666 0.00619 -0.10464 D48 0.58373 0.00008 0.00000 0.00697 0.00571 0.58944 D49 -2.81881 -0.00018 0.00000 0.01310 0.01244 -2.80637 D50 -0.40138 -0.00002 0.00000 -0.09555 -0.09734 -0.49872 D51 -2.39233 -0.00079 0.00000 -0.10327 -0.10370 -2.49603 D52 1.77311 -0.00051 0.00000 -0.09777 -0.09764 1.67546 D53 -2.57399 0.00084 0.00000 -0.09823 -0.09979 -2.67377 D54 1.71824 0.00006 0.00000 -0.10596 -0.10615 1.61209 D55 -0.39950 0.00035 0.00000 -0.10045 -0.10009 -0.49959 D56 0.98757 0.00025 0.00000 -0.09168 -0.09343 0.89413 D57 -1.00339 -0.00052 0.00000 -0.09940 -0.09980 -1.10318 D58 -3.12113 -0.00024 0.00000 -0.09390 -0.09374 3.06831 D59 0.47271 -0.00071 0.00000 0.09014 0.08829 0.56101 D60 2.51011 -0.00054 0.00000 0.08405 0.08298 2.59309 D61 -1.70872 -0.00050 0.00000 0.07806 0.07867 -1.63005 D62 -0.22272 -0.00030 0.00000 0.13964 0.14011 -0.08261 D63 -2.38541 -0.00175 0.00000 0.14099 0.14228 -2.24313 D64 1.86324 -0.00048 0.00000 0.14939 0.14969 2.01293 D65 1.92177 0.00073 0.00000 0.15521 0.15438 2.07615 D66 -0.24091 -0.00072 0.00000 0.15656 0.15655 -0.08436 D67 -2.27545 0.00055 0.00000 0.16496 0.16396 -2.11149 D68 -2.34038 0.00057 0.00000 0.15262 0.15282 -2.18756 D69 1.78012 -0.00087 0.00000 0.15397 0.15500 1.93511 D70 -0.25442 0.00039 0.00000 0.16237 0.16240 -0.09202 D71 -0.77641 0.00274 0.00000 0.08740 0.08942 -0.68700 D72 1.41143 0.00309 0.00000 0.09068 0.09062 1.50205 D73 -2.80227 0.00205 0.00000 0.08526 0.08632 -2.71595 Item Value Threshold Converged? Maximum Force 0.004085 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.264200 0.001800 NO RMS Displacement 0.059586 0.001200 NO Predicted change in Energy=-1.274389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756492 0.756106 -0.764360 2 6 0 0.686811 -0.621807 -0.896803 3 8 0 1.824482 1.074520 0.071225 4 1 0 0.493851 1.500373 -1.505616 5 1 0 0.352260 -1.163735 -1.770584 6 8 0 1.736642 -1.197183 -0.182331 7 6 0 2.574636 -0.122198 0.217135 8 1 0 3.470829 -0.086811 -0.427369 9 1 0 2.859619 -0.248169 1.265484 10 6 0 -0.844675 -0.789093 1.456437 11 6 0 -1.155670 -1.353003 0.229573 12 6 0 -1.090876 1.367584 0.433929 13 6 0 -0.829355 0.615464 1.567459 14 1 0 -0.407615 -1.398583 2.243373 15 1 0 -1.039903 -2.427897 0.100114 16 1 0 -0.943839 2.445975 0.472983 17 1 0 -0.391827 1.085720 2.444417 18 6 0 -2.066862 0.876946 -0.617668 19 1 0 -1.803038 1.305509 -1.593944 20 1 0 -3.061219 1.280371 -0.383397 21 6 0 -2.150968 -0.676301 -0.688260 22 1 0 -2.015750 -1.044982 -1.713854 23 1 0 -3.160805 -0.994417 -0.394064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386016 0.000000 3 O 1.392907 2.260287 0.000000 4 H 1.082763 2.216198 2.106740 0.000000 5 H 2.204921 1.081251 3.251074 2.680994 0.000000 6 O 2.261590 1.394157 2.287497 3.251526 2.107173 7 C 2.245083 2.248189 1.419913 3.151234 3.158288 8 H 2.862113 2.873559 2.075510 3.541774 3.562227 9 H 3.090627 3.088071 2.060891 4.041442 4.042625 10 C 3.143774 2.812681 3.537833 3.975810 3.462178 11 C 3.015395 2.279936 3.846979 3.724722 2.512031 12 C 2.285294 2.981391 2.952414 2.508152 3.653778 13 C 2.823486 3.146774 3.080957 3.460886 3.962864 14 H 3.878697 3.414946 3.977024 4.824055 4.091994 15 H 3.756624 2.690231 4.524649 4.512436 2.652496 16 H 2.697741 3.734518 3.115430 2.622207 4.443363 17 H 3.423965 3.904211 3.247182 4.069291 4.835282 18 C 2.829744 3.147522 3.956787 2.781073 3.368345 19 H 2.746133 3.224888 3.998130 2.306832 3.282328 20 H 3.872326 4.234336 4.911123 3.734475 4.421514 21 C 3.242053 2.845953 4.409806 3.521512 2.770409 22 H 3.439591 2.854906 4.735628 3.580544 2.371664 23 H 4.306584 3.898170 5.417571 4.562460 3.776917 6 7 8 9 10 6 O 0.000000 7 C 1.420353 0.000000 8 H 2.073735 1.104445 0.000000 9 H 2.063462 1.093672 1.807032 0.000000 10 C 3.084687 3.697609 4.760830 3.748447 0.000000 11 C 2.925647 3.928132 4.841416 4.291423 1.385608 12 C 3.866867 3.962629 4.864796 4.348396 2.399456 13 C 3.596080 3.735596 4.792088 3.800734 1.409021 14 H 3.243831 3.824738 4.888347 3.599241 1.087092 15 H 3.050185 4.288920 5.109366 4.616879 2.136212 16 H 4.570232 4.363558 5.168649 4.727871 3.382703 17 H 4.079440 3.901250 4.953998 3.706891 2.167049 18 C 4.354098 4.820653 5.624150 5.392806 2.927684 19 H 4.559107 4.947968 5.577914 5.686001 3.822386 20 H 5.403534 5.838725 6.673737 6.333369 3.546933 21 C 3.954844 4.843357 5.658636 5.395034 2.513732 22 H 4.055758 5.064770 5.716265 5.768933 3.389342 23 H 4.906213 5.833491 6.693536 6.289394 2.971694 11 12 13 14 15 11 C 0.000000 12 C 2.729020 0.000000 13 C 2.402349 1.385268 0.000000 14 H 2.148734 3.375294 2.165896 0.000000 15 H 1.088833 3.810472 3.385184 2.460250 0.000000 16 H 3.812657 1.089070 2.135827 4.266432 4.889058 17 H 3.381769 2.147133 1.087027 2.492474 4.273320 18 C 2.553578 1.516289 2.524793 4.014559 3.534380 19 H 3.288158 2.150185 3.379155 4.897379 4.170195 20 H 3.307795 2.134919 3.037953 4.595468 4.250971 21 C 1.513592 2.561361 2.916091 3.486466 2.219028 22 H 2.147445 3.359886 3.864147 4.286115 2.480970 23 H 2.130275 3.247957 3.446004 3.833989 2.607163 16 17 18 19 20 16 H 0.000000 17 H 2.457960 0.000000 18 C 2.216428 3.496526 0.000000 19 H 2.512185 4.283478 1.098355 0.000000 20 H 2.564238 3.893594 1.098354 1.746160 0.000000 21 C 3.543198 4.001620 1.557123 2.206556 2.179464 22 H 4.256528 4.946538 2.213152 2.363140 2.875828 23 H 4.183659 4.477855 2.179153 2.927952 2.276993 21 22 23 21 C 0.000000 22 H 1.098204 0.000000 23 H 1.098872 1.748014 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 0.762723 0.708072 -0.868564 2 6 0 0.735441 -0.677659 -0.875324 3 8 0 1.813945 1.133614 -0.059839 4 1 0 0.483849 1.373516 -1.675898 5 1 0 0.424310 -1.306727 -1.697865 6 8 0 1.796278 -1.153350 -0.105898 7 6 0 2.598439 -0.021389 0.198408 8 1 0 3.498313 -0.017328 -0.441911 9 1 0 2.878644 -0.042795 1.255360 10 6 0 -0.809185 -0.677155 1.475272 11 6 0 -1.093277 -1.359470 0.303246 12 6 0 -1.111704 1.369134 0.259306 13 6 0 -0.836865 0.731488 1.457988 14 1 0 -0.360383 -1.198957 2.316740 15 1 0 -0.944307 -2.437636 0.272837 16 1 0 -0.997377 2.450603 0.200754 17 1 0 -0.420683 1.292653 2.290764 18 6 0 -2.064072 0.755345 -0.748360 19 1 0 -1.805384 1.101281 -1.758207 20 1 0 -3.071923 1.147793 -0.557046 21 6 0 -2.101012 -0.799733 -0.677633 22 1 0 -1.946575 -1.255782 -1.664660 23 1 0 -3.103188 -1.120530 -0.361009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9597743 0.9966074 0.9245983 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0994813883 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007912 -0.002808 0.000361 Ang= -0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490453149 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002425664 0.003122561 0.001955151 2 6 -0.000229759 -0.002535238 -0.001657895 3 8 -0.000541428 -0.000098021 -0.000337991 4 1 -0.000300823 -0.000910634 0.000113560 5 1 0.000214208 -0.000456430 -0.000626747 6 8 -0.000864424 -0.000242724 0.000952771 7 6 -0.000131652 -0.000272436 0.000189418 8 1 0.000016732 0.000049129 0.000066933 9 1 0.000071998 -0.000048861 0.000001685 10 6 -0.000497481 0.001057278 0.001636288 11 6 0.002733386 0.000852430 -0.000133385 12 6 0.000910804 -0.000091663 -0.001234643 13 6 0.000254129 -0.001567894 0.000522337 14 1 -0.000080541 -0.000021857 0.000093384 15 1 0.000195598 0.000015902 -0.000095586 16 1 0.000171646 -0.000019118 -0.000102630 17 1 0.000084236 -0.000113393 -0.000004843 18 6 0.000400798 0.000357828 -0.000752746 19 1 -0.000472977 -0.000220481 -0.000552699 20 1 0.000065884 0.000153132 0.000217513 21 6 0.000637687 -0.000311499 0.000122805 22 1 -0.000470921 0.001667890 -0.000554652 23 1 0.000258564 -0.000365903 0.000181973 ------------------------------------------------------------------- Cartesian Forces: Max 0.003122561 RMS 0.000898072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002567132 RMS 0.000731786 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 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03671 0.00076 0.00129 0.00372 0.00653 Eigenvalues --- 0.00824 0.00962 0.01249 0.01376 0.01697 Eigenvalues --- 0.01788 0.02107 0.02390 0.02707 0.03137 Eigenvalues --- 0.03182 0.03348 0.03918 0.04018 0.04596 Eigenvalues --- 0.05694 0.06483 0.06654 0.07109 0.07401 Eigenvalues --- 0.07885 0.08006 0.09742 0.10436 0.10651 Eigenvalues --- 0.10861 0.11181 0.12199 0.12548 0.13036 Eigenvalues --- 0.15985 0.17919 0.19027 0.22395 0.23589 Eigenvalues --- 0.23775 0.24430 0.26049 0.26641 0.27568 Eigenvalues --- 0.28609 0.29407 0.29989 0.31065 0.32659 Eigenvalues --- 0.33193 0.34040 0.35137 0.35199 0.35383 Eigenvalues --- 0.35913 0.36201 0.38344 0.39296 0.40714 Eigenvalues --- 0.47744 0.53026 0.55131 Eigenvectors required to have negative eigenvalues: D1 D11 D14 D4 R7 1 0.32409 -0.27422 -0.26456 -0.24303 -0.21725 A8 D6 D48 D26 D24 1 -0.20960 0.18723 0.17870 0.17795 -0.16461 RFO step: Lambda0=2.627650960D-04 Lambda=-4.93210427D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01759547 RMS(Int)= 0.00030782 Iteration 2 RMS(Cart)= 0.00046684 RMS(Int)= 0.00013040 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61919 0.00257 0.00000 -0.00437 -0.00425 2.61494 R2 2.63221 -0.00053 0.00000 -0.00095 -0.00096 2.63126 R3 2.04612 -0.00012 0.00000 -0.00319 -0.00315 2.04297 R4 2.04327 -0.00038 0.00000 0.00061 0.00060 2.04387 R5 2.63457 -0.00016 0.00000 -0.00184 -0.00177 2.63281 R6 2.68325 0.00033 0.00000 0.00088 0.00077 2.68402 R7 4.73972 -0.00227 0.00000 0.01120 0.01125 4.75097 R8 4.35928 -0.00032 0.00000 -0.02587 -0.02601 4.33327 R9 4.48180 -0.00163 0.00000 0.00308 0.00314 4.48494 R10 2.68408 0.00001 0.00000 0.00106 0.00102 2.68509 R11 2.08710 -0.00002 0.00000 -0.00001 -0.00001 2.08709 R12 2.06674 0.00002 0.00000 -0.00013 -0.00013 2.06661 R13 2.61842 0.00071 0.00000 -0.00430 -0.00427 2.61415 R14 2.66266 -0.00160 0.00000 0.00411 0.00416 2.66682 R15 2.05431 0.00005 0.00000 -0.00004 -0.00004 2.05427 R16 2.05760 0.00002 0.00000 -0.00002 -0.00002 2.05757 R17 2.86027 0.00182 0.00000 0.00313 0.00312 2.86339 R18 2.61778 0.00098 0.00000 -0.00398 -0.00396 2.61382 R19 2.05804 0.00000 0.00000 -0.00023 -0.00023 2.05781 R20 2.86537 -0.00005 0.00000 -0.00367 -0.00362 2.86175 R21 2.05418 -0.00002 0.00000 0.00022 0.00022 2.05440 R22 2.07559 0.00029 0.00000 0.00147 0.00137 2.07696 R23 2.07559 0.00004 0.00000 0.00059 0.00059 2.07618 R24 2.94254 -0.00074 0.00000 0.00134 0.00126 2.94380 R25 2.07531 0.00015 0.00000 -0.00098 -0.00093 2.07437 R26 2.07657 -0.00008 0.00000 -0.00023 -0.00023 2.07634 A1 1.89983 -0.00056 0.00000 0.00069 0.00077 1.90060 A2 2.22150 -0.00101 0.00000 -0.00318 -0.00309 2.21841 A3 2.02587 0.00134 0.00000 0.01217 0.01185 2.03772 A4 2.20316 -0.00008 0.00000 0.01791 0.01761 2.22076 A5 1.90018 -0.00006 0.00000 0.00250 0.00214 1.90232 A6 2.02671 0.00026 0.00000 0.00623 0.00570 2.03241 A7 1.84840 0.00042 0.00000 -0.00048 -0.00052 1.84788 A8 1.14557 -0.00234 0.00000 0.01076 0.01092 1.15649 A9 1.78203 -0.00157 0.00000 0.02409 0.02422 1.80626 A10 0.92232 0.00069 0.00000 0.00242 0.00239 0.92471 A11 1.83849 -0.00253 0.00000 -0.00989 -0.01045 1.82804 A12 1.85048 -0.00001 0.00000 -0.00340 -0.00325 1.84724 A13 1.87264 0.00030 0.00000 0.00006 -0.00002 1.87262 A14 1.91955 -0.00011 0.00000 -0.00109 -0.00107 1.91848 A15 1.91054 -0.00001 0.00000 0.00122 0.00123 1.91177 A16 1.91651 -0.00013 0.00000 0.00087 0.00090 1.91741 A17 1.91362 0.00002 0.00000 -0.00074 -0.00074 1.91289 A18 1.93010 -0.00006 0.00000 -0.00030 -0.00030 1.92980 A19 2.06905 -0.00050 0.00000 -0.00244 -0.00250 2.06655 A20 2.09789 0.00023 0.00000 0.00099 0.00098 2.09887 A21 2.09148 0.00019 0.00000 -0.00065 -0.00065 2.09084 A22 2.07508 -0.00018 0.00000 0.00330 0.00333 2.07841 A23 2.09735 0.00005 0.00000 0.00007 0.00000 2.09735 A24 2.02548 -0.00002 0.00000 -0.00101 -0.00098 2.02449 A25 2.14389 -0.00032 0.00000 -0.00533 -0.00530 2.13859 A26 1.46058 0.00026 0.00000 0.00126 0.00136 1.46194 A27 1.45807 -0.00015 0.00000 -0.01588 -0.01600 1.44207 A28 2.07463 -0.00031 0.00000 0.00110 0.00103 2.07566 A29 2.10986 0.00052 0.00000 0.00282 0.00272 2.11258 A30 2.01770 -0.00014 0.00000 0.00545 0.00535 2.02305 A31 2.06541 0.00015 0.00000 0.00536 0.00531 2.07072 A32 2.09345 -0.00029 0.00000 -0.00343 -0.00342 2.09003 A33 2.09584 0.00010 0.00000 -0.00108 -0.00106 2.09478 A34 1.91302 0.00095 0.00000 0.00595 0.00595 1.91897 A35 1.89225 -0.00033 0.00000 -0.00098 -0.00095 1.89130 A36 1.97032 -0.00040 0.00000 -0.00304 -0.00305 1.96727 A37 1.83768 -0.00001 0.00000 -0.00121 -0.00123 1.83645 A38 1.94109 -0.00057 0.00000 -0.00271 -0.00273 1.93836 A39 1.90409 0.00038 0.00000 0.00211 0.00216 1.90624 A40 1.81120 -0.00131 0.00000 -0.00597 -0.00605 1.80514 A41 1.96380 -0.00020 0.00000 0.00573 0.00569 1.96949 A42 1.91266 0.00111 0.00000 0.01360 0.01363 1.92630 A43 1.88864 0.00007 0.00000 -0.00760 -0.00758 1.88106 A44 1.95041 -0.00078 0.00000 -0.01417 -0.01424 1.93617 A45 1.90315 0.00015 0.00000 0.00183 0.00184 1.90499 A46 1.84003 -0.00035 0.00000 0.00024 0.00032 1.84035 A47 1.73360 -0.00081 0.00000 0.00843 0.00789 1.74149 D1 -2.57874 0.00032 0.00000 -0.02667 -0.02698 -2.60572 D2 -0.03362 0.00059 0.00000 0.02112 0.02108 -0.01254 D3 -0.00385 0.00036 0.00000 -0.00411 -0.00455 -0.00840 D4 2.54127 0.00064 0.00000 0.04368 0.04351 2.58478 D5 0.21037 -0.00061 0.00000 -0.01433 -0.01425 0.19612 D6 -2.43564 0.00012 0.00000 -0.02896 -0.02907 -2.46471 D7 1.90739 0.00189 0.00000 0.01326 0.01297 1.92036 D8 1.22362 0.00147 0.00000 0.02380 0.02362 1.24723 D9 -1.83538 0.00135 0.00000 0.03365 0.03344 -1.80194 D10 -2.51916 0.00093 0.00000 0.04420 0.04409 -2.47507 D11 -1.36599 -0.00139 0.00000 0.05555 0.05549 -1.31050 D12 2.40913 -0.00158 0.00000 0.00547 0.00500 2.41413 D13 -0.15726 -0.00033 0.00000 -0.01898 -0.01895 -0.17621 D14 2.45535 -0.00020 0.00000 0.02805 0.02803 2.48338 D15 -0.30607 0.00026 0.00000 0.00245 0.00242 -0.30365 D16 1.77781 0.00022 0.00000 0.00291 0.00289 1.78070 D17 -2.38146 0.00007 0.00000 0.00263 0.00263 -2.37883 D18 0.16101 0.00070 0.00000 -0.02371 -0.02376 0.13725 D19 2.26313 0.00042 0.00000 -0.02285 -0.02290 2.24023 D20 -1.98235 0.00026 0.00000 -0.01463 -0.01472 -1.99707 D21 2.41589 0.00030 0.00000 0.00075 0.00077 2.41666 D22 -1.76517 0.00002 0.00000 0.00161 0.00163 -1.76354 D23 0.27253 -0.00014 0.00000 0.00983 0.00981 0.28234 D24 0.41677 -0.00071 0.00000 -0.02264 -0.02265 0.39412 D25 -0.38997 0.00041 0.00000 -0.01230 -0.01218 -0.40215 D26 -0.22461 -0.00016 0.00000 -0.06422 -0.06402 -0.28863 D27 0.28610 -0.00001 0.00000 0.00986 0.00987 0.29597 D28 -1.79972 0.00002 0.00000 0.01065 0.01066 -1.78906 D29 2.35951 0.00016 0.00000 0.01094 0.01093 2.37043 D30 2.99997 -0.00014 0.00000 -0.00732 -0.00734 2.99263 D31 -0.59032 -0.00054 0.00000 -0.00170 -0.00169 -0.59201 D32 0.09597 0.00017 0.00000 0.00274 0.00274 0.09871 D33 2.78887 -0.00022 0.00000 0.00835 0.00838 2.79726 D34 -0.03008 0.00027 0.00000 0.01939 0.01941 -0.01067 D35 -2.91782 0.00045 0.00000 0.01585 0.01588 -2.90194 D36 2.87481 -0.00004 0.00000 0.00960 0.00961 2.88442 D37 -0.01293 0.00015 0.00000 0.00606 0.00608 -0.00685 D38 0.61849 0.00073 0.00000 -0.01571 -0.01574 0.60276 D39 2.79982 0.00041 0.00000 -0.01974 -0.01981 2.78001 D40 -1.48541 0.00062 0.00000 -0.01645 -0.01645 -1.50186 D41 -2.95957 0.00031 0.00000 -0.00919 -0.00920 -2.96877 D42 -0.77824 -0.00002 0.00000 -0.01322 -0.01327 -0.79151 D43 1.21971 0.00019 0.00000 -0.00993 -0.00991 1.20980 D44 -1.21345 0.00038 0.00000 0.00927 0.00934 -1.20411 D45 1.67393 0.00013 0.00000 0.01246 0.01254 1.68646 D46 -2.99202 0.00048 0.00000 0.01040 0.01038 -2.98164 D47 -0.10464 0.00023 0.00000 0.01359 0.01357 -0.09107 D48 0.58944 0.00034 0.00000 -0.01505 -0.01507 0.57437 D49 -2.80637 0.00010 0.00000 -0.01185 -0.01188 -2.81825 D50 -0.49872 -0.00007 0.00000 -0.01770 -0.01766 -0.51638 D51 -2.49603 -0.00039 0.00000 -0.01888 -0.01883 -2.51486 D52 1.67546 -0.00038 0.00000 -0.01892 -0.01894 1.65653 D53 -2.67377 0.00026 0.00000 -0.00179 -0.00175 -2.67552 D54 1.61209 -0.00006 0.00000 -0.00297 -0.00292 1.60917 D55 -0.49959 -0.00005 0.00000 -0.00300 -0.00303 -0.50262 D56 0.89413 0.00017 0.00000 -0.02543 -0.02546 0.86867 D57 -1.10318 -0.00014 0.00000 -0.02661 -0.02663 -1.12982 D58 3.06831 -0.00014 0.00000 -0.02665 -0.02674 3.04157 D59 0.56101 -0.00038 0.00000 0.02359 0.02367 0.58468 D60 2.59309 -0.00031 0.00000 0.02467 0.02478 2.61788 D61 -1.63005 -0.00016 0.00000 0.02508 0.02522 -1.60483 D62 -0.08261 -0.00030 0.00000 0.01726 0.01732 -0.06529 D63 -2.24313 -0.00101 0.00000 0.00580 0.00598 -2.23715 D64 2.01293 -0.00023 0.00000 0.01261 0.01267 2.02560 D65 2.07615 0.00022 0.00000 0.02077 0.02079 2.09694 D66 -0.08436 -0.00049 0.00000 0.00930 0.00944 -0.07492 D67 -2.11149 0.00029 0.00000 0.01611 0.01614 -2.09536 D68 -2.18756 0.00012 0.00000 0.01901 0.01902 -2.16854 D69 1.93511 -0.00060 0.00000 0.00755 0.00767 1.94279 D70 -0.09202 0.00018 0.00000 0.01436 0.01437 -0.07765 D71 -0.68700 0.00181 0.00000 0.03280 0.03298 -0.65401 D72 1.50205 0.00182 0.00000 0.04012 0.04011 1.54216 D73 -2.71595 0.00138 0.00000 0.03497 0.03505 -2.68090 Item Value Threshold Converged? Maximum Force 0.002567 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.070407 0.001800 NO RMS Displacement 0.017410 0.001200 NO Predicted change in Energy=-1.213140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752067 0.741926 -0.787606 2 6 0 0.700861 -0.635028 -0.914832 3 8 0 1.808038 1.077929 0.055489 4 1 0 0.468127 1.476362 -1.528380 5 1 0 0.362240 -1.200993 -1.772045 6 8 0 1.733409 -1.198152 -0.167972 7 6 0 2.561426 -0.113632 0.228427 8 1 0 3.466337 -0.081813 -0.403957 9 1 0 2.832656 -0.225151 1.281978 10 6 0 -0.843154 -0.793574 1.456867 11 6 0 -1.153056 -1.352979 0.230214 12 6 0 -1.090794 1.370498 0.441207 13 6 0 -0.817858 0.613195 1.566001 14 1 0 -0.405569 -1.404284 2.242535 15 1 0 -1.039906 -2.427396 0.094731 16 1 0 -0.926562 2.446359 0.478005 17 1 0 -0.366386 1.078544 2.438643 18 6 0 -2.069684 0.885982 -0.607764 19 1 0 -1.819093 1.322739 -1.584708 20 1 0 -3.064688 1.281537 -0.361642 21 6 0 -2.141812 -0.667900 -0.691188 22 1 0 -2.003072 -1.012070 -1.724274 23 1 0 -3.150306 -0.997712 -0.405851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383767 0.000000 3 O 1.392402 2.258668 0.000000 4 H 1.081094 2.211012 2.112523 0.000000 5 H 2.212695 1.081571 3.259401 2.690505 0.000000 6 O 2.260727 1.393221 2.288242 3.256482 2.110252 7 C 2.244567 2.245127 1.420323 3.161700 3.165542 8 H 2.862341 2.866164 2.075101 3.561109 3.572064 9 H 3.089865 3.088450 2.062070 4.047747 4.047503 10 C 3.152800 2.834445 3.534856 3.972879 3.470568 11 C 3.009000 2.294253 3.835091 3.704870 2.515605 12 C 2.302437 3.011811 2.938980 2.514103 3.690848 13 C 2.832084 3.165297 3.064793 3.460348 3.978249 14 H 3.889485 3.432916 3.980529 4.825066 4.092397 15 H 3.746236 2.694823 4.516594 4.488650 2.637221 16 H 2.706410 3.752792 3.086934 2.628998 4.475144 17 H 3.431170 3.914222 3.226072 4.073320 4.843251 18 C 2.831144 3.175482 3.938716 2.763434 3.409585 19 H 2.753830 3.260637 3.988266 2.293066 3.341038 20 H 3.878175 4.261291 4.894785 3.725589 4.460496 21 C 3.220472 2.851647 4.382552 3.480019 2.778978 22 H 3.397740 2.847563 4.696830 3.512477 2.373326 23 H 4.289591 3.901550 5.395025 4.524839 3.774360 6 7 8 9 10 6 O 0.000000 7 C 1.420890 0.000000 8 H 2.074835 1.104439 0.000000 9 H 2.063355 1.093605 1.806786 0.000000 10 C 3.072860 3.682737 4.747734 3.723610 0.000000 11 C 2.917911 3.915784 4.832890 4.273653 1.383347 12 C 3.865901 3.947990 4.857052 4.318154 2.403351 13 C 3.577235 3.706338 4.766350 3.756294 1.411223 14 H 3.229283 3.811230 4.872833 3.577587 1.087070 15 H 3.044886 4.282635 5.104573 4.610442 2.136234 16 H 4.557982 4.333809 5.144616 4.681352 3.385601 17 H 4.048077 3.857255 4.910862 3.642988 2.167030 18 C 4.358963 4.810990 5.623673 5.370166 2.930527 19 H 4.580645 4.953743 5.594883 5.679140 3.831764 20 H 5.404453 5.826477 6.671941 6.304781 3.542354 21 C 3.946171 4.824246 5.646001 5.369799 2.513254 22 H 4.051913 5.045282 5.702898 5.748135 3.393052 23 H 4.893612 5.814446 6.679733 6.264300 2.972262 11 12 13 14 15 11 C 0.000000 12 C 2.732347 0.000000 13 C 2.400527 1.383172 0.000000 14 H 2.147278 3.378421 2.167464 0.000000 15 H 1.088820 3.814004 3.385134 2.462154 0.000000 16 H 3.814141 1.088946 2.134489 4.267605 4.890116 17 H 3.377619 2.144704 1.087142 2.490869 4.270733 18 C 2.560344 1.514372 2.523240 4.017313 3.540115 19 H 3.301063 2.153377 3.381257 4.907392 4.182244 20 H 3.308369 2.132777 3.034920 4.589803 4.250200 21 C 1.515241 2.557738 2.913583 3.487626 2.219841 22 H 2.158418 3.346369 3.856440 4.294347 2.497923 23 H 2.125982 3.250771 3.453048 3.835731 2.597762 16 17 18 19 20 16 H 0.000000 17 H 2.455364 0.000000 18 C 2.218198 3.495554 0.000000 19 H 2.512752 4.284547 1.099078 0.000000 20 H 2.575539 3.894052 1.098668 1.746165 0.000000 21 C 3.541533 3.999755 1.557790 2.205713 2.181881 22 H 4.239061 4.937538 2.203096 2.346201 2.871310 23 H 4.193789 4.489119 2.181012 2.923409 2.281284 21 22 23 21 C 0.000000 22 H 1.097710 0.000000 23 H 1.098751 1.747738 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 0.756810 0.698514 -0.886461 2 6 0 0.752707 -0.685225 -0.894182 3 8 0 1.794121 1.141831 -0.070227 4 1 0 0.454454 1.356109 -1.689526 5 1 0 0.440126 -1.334333 -1.700872 6 8 0 1.797450 -1.146262 -0.096047 7 6 0 2.585513 -0.004012 0.209160 8 1 0 3.493925 0.003803 -0.418942 9 1 0 2.851814 -0.014787 1.269792 10 6 0 -0.804224 -0.690666 1.474365 11 6 0 -1.085341 -1.364189 0.299209 12 6 0 -1.115891 1.367869 0.273785 13 6 0 -0.826864 0.720315 1.461346 14 1 0 -0.352813 -1.215965 2.312226 15 1 0 -0.935237 -2.441821 0.257899 16 1 0 -0.988029 2.447847 0.218085 17 1 0 -0.398260 1.274413 2.292702 18 6 0 -2.069539 0.761512 -0.734287 19 1 0 -1.825821 1.120488 -1.744094 20 1 0 -3.079166 1.142782 -0.528477 21 6 0 -2.088989 -0.795317 -0.683150 22 1 0 -1.930490 -1.222549 -1.681809 23 1 0 -3.088159 -1.133350 -0.375503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521101 1.0002430 0.9288913 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2897091652 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001525 -0.000409 -0.001786 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490545195 A.U. after 12 cycles NFock= 12 Conv=0.78D-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 -0.000154918 -0.000539172 0.000488310 2 6 -0.000376966 -0.000285913 0.000447913 3 8 -0.000007318 0.000229649 -0.000393180 4 1 0.000199882 0.000432239 0.000062221 5 1 0.000362558 0.000137757 -0.000057009 6 8 0.000220639 0.000083032 0.000073883 7 6 -0.000055690 -0.000288792 -0.000125234 8 1 0.000027288 0.000002012 -0.000027347 9 1 -0.000048052 0.000001431 -0.000010191 10 6 0.000275557 0.000056595 -0.000366160 11 6 -0.000370185 0.000277110 -0.000090190 12 6 0.000280488 -0.000091872 -0.000062529 13 6 -0.000071448 0.000068016 0.000028078 14 1 0.000040378 0.000016087 -0.000007890 15 1 0.000079682 -0.000024560 0.000055966 16 1 -0.000060861 0.000036411 -0.000018698 17 1 -0.000024020 -0.000002224 -0.000019741 18 6 -0.000130901 0.000015219 -0.000186996 19 1 -0.000283232 -0.000197731 0.000150149 20 1 -0.000002409 -0.000091938 0.000126915 21 6 0.000021711 0.000173375 0.000248419 22 1 0.000152329 -0.000032679 -0.000168089 23 1 -0.000074512 0.000025947 -0.000148598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539172 RMS 0.000197205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496896 RMS 0.000118518 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 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03599 -0.00062 0.00114 0.00336 0.00645 Eigenvalues --- 0.00855 0.00963 0.01256 0.01376 0.01698 Eigenvalues --- 0.01820 0.02108 0.02381 0.02694 0.03149 Eigenvalues --- 0.03177 0.03349 0.03919 0.04015 0.04585 Eigenvalues --- 0.05725 0.06495 0.06671 0.07129 0.07443 Eigenvalues --- 0.07892 0.08042 0.09777 0.10440 0.10687 Eigenvalues --- 0.10883 0.11185 0.12197 0.12571 0.13297 Eigenvalues --- 0.16024 0.17956 0.19104 0.22413 0.23632 Eigenvalues --- 0.23811 0.24447 0.26053 0.26637 0.27584 Eigenvalues --- 0.28662 0.29422 0.29991 0.31097 0.32660 Eigenvalues --- 0.33219 0.34044 0.35158 0.35220 0.35385 Eigenvalues --- 0.35913 0.36219 0.38371 0.39333 0.40726 Eigenvalues --- 0.47784 0.53041 0.55144 Eigenvectors required to have negative eigenvalues: D1 D11 D14 D4 R7 1 -0.32625 0.26180 0.25892 0.22530 0.21805 A8 D48 D6 D24 D55 1 0.20983 -0.18518 -0.17689 0.17542 0.16992 RFO step: Lambda0=2.965919668D-06 Lambda=-6.88721720D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06569752 RMS(Int)= 0.00361725 Iteration 2 RMS(Cart)= 0.00488745 RMS(Int)= 0.00107655 Iteration 3 RMS(Cart)= 0.00001434 RMS(Int)= 0.00107651 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61494 -0.00002 0.00000 -0.00761 -0.00873 2.60621 R2 2.63126 -0.00021 0.00000 0.00005 -0.00009 2.63117 R3 2.04297 0.00050 0.00000 0.00236 0.00189 2.04486 R4 2.04387 -0.00009 0.00000 -0.00324 -0.00378 2.04009 R5 2.63281 0.00003 0.00000 0.00256 0.00250 2.63530 R6 2.68402 0.00019 0.00000 0.00368 0.00399 2.68801 R7 4.75097 -0.00028 0.00000 0.04720 0.04762 4.79859 R8 4.33327 0.00023 0.00000 0.13577 0.13492 4.46818 R9 4.48494 0.00006 0.00000 -0.03905 -0.03821 4.44673 R10 2.68509 -0.00017 0.00000 -0.00403 -0.00382 2.68128 R11 2.08709 0.00004 0.00000 0.00031 0.00031 2.08740 R12 2.06661 -0.00002 0.00000 -0.00007 -0.00007 2.06655 R13 2.61415 -0.00015 0.00000 -0.00639 -0.00600 2.60815 R14 2.66682 -0.00011 0.00000 0.00561 0.00628 2.67310 R15 2.05427 0.00000 0.00000 -0.00030 -0.00030 2.05397 R16 2.05757 0.00003 0.00000 0.00094 0.00094 2.05852 R17 2.86339 -0.00028 0.00000 -0.00332 -0.00349 2.85990 R18 2.61382 -0.00024 0.00000 -0.00753 -0.00728 2.60653 R19 2.05781 0.00003 0.00000 -0.00008 -0.00008 2.05773 R20 2.86175 0.00011 0.00000 -0.00230 -0.00325 2.85850 R21 2.05440 -0.00003 0.00000 -0.00015 -0.00015 2.05425 R22 2.07696 -0.00025 0.00000 -0.00273 -0.00272 2.07423 R23 2.07618 0.00000 0.00000 0.00032 0.00032 2.07650 R24 2.94380 -0.00022 0.00000 0.00094 0.00109 2.94488 R25 2.07437 0.00011 0.00000 0.00151 0.00221 2.07658 R26 2.07634 0.00002 0.00000 -0.00013 -0.00013 2.07621 A1 1.90060 0.00001 0.00000 0.00826 0.00870 1.90930 A2 2.21841 0.00016 0.00000 0.01478 0.01375 2.23215 A3 2.03772 -0.00022 0.00000 -0.00667 -0.00676 2.03096 A4 2.22076 -0.00023 0.00000 0.01538 0.01405 2.23481 A5 1.90232 0.00010 0.00000 -0.00481 -0.00515 1.89717 A6 2.03241 0.00000 0.00000 -0.00864 -0.00660 2.02581 A7 1.84788 -0.00007 0.00000 -0.00478 -0.00553 1.84235 A8 1.15649 0.00000 0.00000 0.02147 0.02295 1.17944 A9 1.80626 -0.00004 0.00000 0.05981 0.05789 1.86415 A10 0.92471 -0.00001 0.00000 -0.01785 -0.01822 0.90649 A11 1.82804 0.00013 0.00000 -0.05162 -0.05648 1.77156 A12 1.84724 -0.00013 0.00000 -0.00068 -0.00101 1.84622 A13 1.87262 0.00011 0.00000 0.00083 0.00081 1.87343 A14 1.91848 -0.00003 0.00000 -0.00410 -0.00419 1.91429 A15 1.91177 -0.00004 0.00000 0.00071 0.00081 1.91258 A16 1.91741 -0.00003 0.00000 0.00182 0.00186 1.91927 A17 1.91289 -0.00004 0.00000 -0.00103 -0.00107 1.91182 A18 1.92980 0.00003 0.00000 0.00174 0.00174 1.93154 A19 2.06655 0.00011 0.00000 0.00361 0.00269 2.06924 A20 2.09887 -0.00002 0.00000 -0.00405 -0.00386 2.09501 A21 2.09084 -0.00007 0.00000 -0.00326 -0.00268 2.08815 A22 2.07841 -0.00014 0.00000 -0.00418 -0.00406 2.07434 A23 2.09735 0.00013 0.00000 0.02156 0.02039 2.11775 A24 2.02449 0.00005 0.00000 -0.00105 -0.00070 2.02379 A25 2.13859 -0.00019 0.00000 -0.01921 -0.01843 2.12015 A26 1.46194 0.00008 0.00000 0.00925 0.01033 1.47227 A27 1.44207 0.00006 0.00000 -0.00246 -0.00487 1.43720 A28 2.07566 0.00000 0.00000 0.00648 0.00653 2.08220 A29 2.11258 0.00005 0.00000 -0.00628 -0.00602 2.10655 A30 2.02305 -0.00003 0.00000 0.00599 0.00565 2.02870 A31 2.07072 -0.00017 0.00000 0.00033 -0.00069 2.07003 A32 2.09003 0.00010 0.00000 -0.00229 -0.00184 2.08819 A33 2.09478 0.00005 0.00000 0.00262 0.00328 2.09806 A34 1.91897 -0.00001 0.00000 0.00433 0.00309 1.92206 A35 1.89130 0.00000 0.00000 -0.00708 -0.00547 1.88583 A36 1.96727 0.00005 0.00000 0.00487 0.00192 1.96919 A37 1.83645 0.00007 0.00000 0.00440 0.00351 1.83996 A38 1.93836 -0.00009 0.00000 -0.00840 -0.00527 1.93309 A39 1.90624 -0.00002 0.00000 0.00180 0.00231 1.90856 A40 1.80514 -0.00006 0.00000 -0.05447 -0.05666 1.74848 A41 1.96949 -0.00011 0.00000 0.00300 0.00031 1.96980 A42 1.92630 -0.00019 0.00000 0.00315 0.00267 1.92897 A43 1.88106 0.00020 0.00000 0.00571 0.00691 1.88797 A44 1.93617 0.00020 0.00000 -0.00895 -0.00691 1.92926 A45 1.90499 -0.00008 0.00000 0.00462 0.00477 1.90976 A46 1.84035 -0.00001 0.00000 -0.00777 -0.00789 1.83246 A47 1.74149 -0.00018 0.00000 0.05981 0.05701 1.79849 D1 -2.60572 0.00029 0.00000 0.04385 0.04198 -2.56374 D2 -0.01254 0.00005 0.00000 0.04369 0.04328 0.03075 D3 -0.00840 0.00010 0.00000 0.07358 0.07188 0.06348 D4 2.58478 -0.00014 0.00000 0.07342 0.07318 2.65797 D5 0.19612 -0.00007 0.00000 -0.03194 -0.03171 0.16441 D6 -2.46471 -0.00003 0.00000 -0.06514 -0.06429 -2.52900 D7 1.92036 0.00001 0.00000 -0.00018 -0.00218 1.91818 D8 1.24723 -0.00002 0.00000 0.06558 0.06392 1.31115 D9 -1.80194 -0.00012 0.00000 0.03610 0.03408 -1.76786 D10 -2.47507 -0.00014 0.00000 0.10186 0.10018 -2.37489 D11 -1.31050 0.00007 0.00000 0.09561 0.09515 -1.21535 D12 2.41413 0.00031 0.00000 0.09404 0.09276 2.50689 D13 -0.17621 -0.00003 0.00000 -0.03783 -0.03736 -0.21358 D14 2.48338 -0.00033 0.00000 -0.02961 -0.02896 2.45442 D15 -0.30365 0.00001 0.00000 0.00874 0.00866 -0.29498 D16 1.78070 0.00002 0.00000 0.00912 0.00903 1.78973 D17 -2.37883 0.00002 0.00000 0.00911 0.00903 -2.36980 D18 0.13725 0.00008 0.00000 -0.06375 -0.06414 0.07312 D19 2.24023 0.00009 0.00000 -0.05442 -0.05401 2.18622 D20 -1.99707 0.00004 0.00000 -0.04968 -0.04941 -2.04648 D21 2.41666 0.00003 0.00000 0.03351 0.03164 2.44831 D22 -1.76354 0.00004 0.00000 0.04284 0.04176 -1.72178 D23 0.28234 -0.00001 0.00000 0.04758 0.04637 0.32871 D24 0.39412 -0.00001 0.00000 -0.12519 -0.12478 0.26934 D25 -0.40215 -0.00004 0.00000 -0.06431 -0.06234 -0.46449 D26 -0.28863 0.00013 0.00000 -0.17292 -0.17268 -0.46131 D27 0.29597 -0.00001 0.00000 0.01831 0.01811 0.31407 D28 -1.78906 -0.00002 0.00000 0.02173 0.02162 -1.76744 D29 2.37043 -0.00001 0.00000 0.01907 0.01895 2.38938 D30 2.99263 0.00001 0.00000 -0.01665 -0.01638 2.97625 D31 -0.59201 0.00011 0.00000 0.02428 0.02523 -0.56678 D32 0.09871 -0.00006 0.00000 0.00049 0.00079 0.09950 D33 2.79726 0.00004 0.00000 0.04141 0.04240 2.83966 D34 -0.01067 -0.00015 0.00000 0.03844 0.03939 0.02872 D35 -2.90194 -0.00008 0.00000 0.03513 0.03558 -2.86636 D36 2.88442 -0.00008 0.00000 0.02126 0.02211 2.90653 D37 -0.00685 -0.00001 0.00000 0.01795 0.01831 0.01146 D38 0.60276 -0.00007 0.00000 -0.11740 -0.11827 0.48449 D39 2.78001 -0.00004 0.00000 -0.12451 -0.12507 2.65495 D40 -1.50186 -0.00004 0.00000 -0.12892 -0.12919 -1.63105 D41 -2.96877 -0.00001 0.00000 -0.07868 -0.07882 -3.04758 D42 -0.79151 0.00002 0.00000 -0.08580 -0.08562 -0.87713 D43 1.20980 0.00002 0.00000 -0.09021 -0.08974 1.12006 D44 -1.20411 0.00004 0.00000 0.01144 0.01252 -1.19159 D45 1.68646 -0.00003 0.00000 0.01404 0.01559 1.70205 D46 -2.98164 0.00006 0.00000 0.00714 0.00633 -2.97531 D47 -0.09107 -0.00001 0.00000 0.00974 0.00941 -0.08166 D48 0.57437 0.00001 0.00000 -0.01130 -0.01231 0.56206 D49 -2.81825 -0.00005 0.00000 -0.00870 -0.00924 -2.82748 D50 -0.51638 -0.00006 0.00000 -0.10490 -0.10619 -0.62257 D51 -2.51486 -0.00014 0.00000 -0.10853 -0.10898 -2.62384 D52 1.65653 -0.00015 0.00000 -0.10905 -0.10934 1.54718 D53 -2.67552 0.00012 0.00000 -0.07888 -0.07986 -2.75538 D54 1.60917 0.00004 0.00000 -0.08251 -0.08264 1.52653 D55 -0.50262 0.00003 0.00000 -0.08302 -0.08301 -0.58563 D56 0.86867 0.00006 0.00000 -0.09702 -0.09827 0.77040 D57 -1.12982 -0.00002 0.00000 -0.10065 -0.10105 -1.23087 D58 3.04157 -0.00003 0.00000 -0.10116 -0.10142 2.94015 D59 0.58468 0.00000 0.00000 0.09931 0.09764 0.68232 D60 2.61788 0.00003 0.00000 0.09552 0.09464 2.71252 D61 -1.60483 0.00000 0.00000 0.09590 0.09671 -1.50812 D62 -0.06529 -0.00004 0.00000 0.13586 0.13633 0.07105 D63 -2.23715 0.00015 0.00000 0.13635 0.13790 -2.09925 D64 2.02560 0.00009 0.00000 0.14814 0.14857 2.17417 D65 2.09694 -0.00008 0.00000 0.13877 0.13780 2.23474 D66 -0.07492 0.00011 0.00000 0.13927 0.13936 0.06444 D67 -2.09536 0.00005 0.00000 0.15106 0.15004 -1.94532 D68 -2.16854 -0.00006 0.00000 0.14039 0.14040 -2.02813 D69 1.94279 0.00013 0.00000 0.14089 0.14197 2.08476 D70 -0.07765 0.00007 0.00000 0.15268 0.15265 0.07500 D71 -0.65401 0.00026 0.00000 0.11044 0.11223 -0.54179 D72 1.54216 0.00012 0.00000 0.11010 0.10953 1.65169 D73 -2.68090 0.00013 0.00000 0.10646 0.10715 -2.57375 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.278042 0.001800 NO RMS Displacement 0.065270 0.001200 NO Predicted change in Energy=-3.359528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755617 0.688932 -0.828688 2 6 0 0.725314 -0.688660 -0.886771 3 8 0 1.816213 1.094523 -0.022905 4 1 0 0.427606 1.393263 -1.581852 5 1 0 0.419663 -1.313192 -1.712609 6 8 0 1.747135 -1.192656 -0.082647 7 6 0 2.572403 -0.082642 0.233576 8 1 0 3.475429 -0.090669 -0.402532 9 1 0 2.845399 -0.119586 1.291879 10 6 0 -0.868139 -0.798174 1.451378 11 6 0 -1.192791 -1.346945 0.227316 12 6 0 -1.089105 1.376535 0.454659 13 6 0 -0.797290 0.610123 1.563700 14 1 0 -0.436930 -1.421929 2.230074 15 1 0 -1.097390 -2.423613 0.092033 16 1 0 -0.889174 2.446655 0.478788 17 1 0 -0.302752 1.056808 2.422544 18 6 0 -2.109103 0.909546 -0.560056 19 1 0 -1.936135 1.404137 -1.524560 20 1 0 -3.099554 1.251926 -0.229567 21 6 0 -2.128118 -0.639490 -0.729255 22 1 0 -1.899150 -0.916728 -1.767643 23 1 0 -3.145929 -1.013776 -0.552985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379149 0.000000 3 O 1.392356 2.261873 0.000000 4 H 1.082095 2.214987 2.108979 0.000000 5 H 2.214200 1.079570 3.256155 2.709623 0.000000 6 O 2.253898 1.394542 2.289002 3.267377 2.105585 7 C 2.241527 2.243696 1.422436 3.173992 3.152170 8 H 2.861252 2.855733 2.074077 3.589161 3.542395 9 H 3.085075 3.092753 2.064446 4.048797 4.041762 10 C 3.169663 2.831612 3.600216 3.960029 3.454633 11 C 3.009357 2.313797 3.882973 3.661627 2.522788 12 C 2.350058 3.058852 2.957782 2.539305 3.769358 13 C 2.853288 3.163853 3.095538 3.465281 3.989275 14 H 3.903066 3.406349 4.060184 4.817002 4.036128 15 H 3.737552 2.700068 4.569417 4.438022 2.605996 16 H 2.739420 3.781736 3.065792 2.662665 4.544417 17 H 3.438893 3.880096 3.235994 4.084337 4.820609 18 C 2.885732 3.270309 3.966214 2.777218 3.558595 19 H 2.870764 3.445270 4.053511 2.364460 3.601253 20 H 3.941859 4.339055 4.922626 3.780146 4.600449 21 C 3.176558 2.858199 4.366175 3.375016 2.812836 22 H 3.241538 2.777726 4.570904 3.283956 2.353106 23 H 4.265828 3.899184 5.417450 4.429735 3.761359 6 7 8 9 10 6 O 0.000000 7 C 1.418871 0.000000 8 H 2.074536 1.104605 0.000000 9 H 2.060821 1.093570 1.807982 0.000000 10 C 3.057533 3.719188 4.775366 3.778397 0.000000 11 C 2.960244 3.971799 4.875162 4.352778 1.380172 12 C 3.864414 3.947748 4.870568 4.291810 2.402422 13 C 3.526269 3.688359 4.755345 3.724990 1.414544 14 H 3.189260 3.851724 4.899940 3.653764 1.086913 15 H 3.104366 4.355176 5.157314 4.721626 2.131297 16 H 4.528788 4.294181 5.124890 4.603667 3.387519 17 H 3.941840 3.788990 4.855142 3.545866 2.168820 18 C 4.417889 4.850854 5.675582 5.388493 2.915847 19 H 4.731694 5.062457 5.725244 5.754748 3.853180 20 H 5.430282 5.845226 6.712888 6.287949 3.465212 21 C 3.967579 4.830323 5.639830 5.393621 2.523467 22 H 4.026257 4.969443 5.606424 5.701478 3.382179 23 H 4.918871 5.846795 6.687087 6.332385 3.041756 11 12 13 14 15 11 C 0.000000 12 C 2.734918 0.000000 13 C 2.402594 1.379317 0.000000 14 H 2.141959 3.377696 2.168675 0.000000 15 H 1.089319 3.817419 3.385176 2.451693 0.000000 16 H 3.814030 1.088904 2.135024 4.270535 4.890035 17 H 3.374792 2.143163 1.087064 2.489816 4.263339 18 C 2.559557 1.512653 2.514129 4.002095 3.543829 19 H 3.345158 2.153028 3.385967 4.932701 4.238930 20 H 3.255551 2.127345 2.987998 4.504320 4.197817 21 C 1.513393 2.558428 2.930917 3.497136 2.218109 22 H 2.159605 3.294518 3.826645 4.286614 2.524265 23 H 2.129465 3.310507 3.554364 3.905212 2.569085 16 17 18 19 20 16 H 0.000000 17 H 2.460438 0.000000 18 C 2.220389 3.490056 0.000000 19 H 2.489252 4.285815 1.097637 0.000000 20 H 2.610541 3.859257 1.098836 1.747489 0.000000 21 C 3.538169 4.017863 1.558365 2.201313 2.184222 22 H 4.168795 4.899081 2.199459 2.333853 2.917140 23 H 4.258179 4.607032 2.185000 2.872954 2.289138 21 22 23 21 C 0.000000 22 H 1.098880 0.000000 23 H 1.098681 1.743350 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 0.761143 0.668408 -0.905385 2 6 0 0.780022 -0.710420 -0.882375 3 8 0 1.800106 1.158247 -0.118449 4 1 0 0.414625 1.315154 -1.700731 5 1 0 0.503410 -1.392860 -1.671826 6 8 0 1.812396 -1.129502 -0.043733 7 6 0 2.595301 0.025955 0.211558 8 1 0 3.503226 0.012920 -0.417452 9 1 0 2.860753 0.060954 1.271844 10 6 0 -0.827664 -0.739477 1.448402 11 6 0 -1.122681 -1.370380 0.256848 12 6 0 -1.117179 1.363709 0.323939 13 6 0 -0.807554 0.674615 1.477974 14 1 0 -0.381073 -1.300650 2.265116 15 1 0 -0.988183 -2.449029 0.185827 16 1 0 -0.955397 2.439867 0.286188 17 1 0 -0.336164 1.188319 2.312004 18 6 0 -2.111688 0.801811 -0.667696 19 1 0 -1.948414 1.244830 -1.658596 20 1 0 -3.116295 1.127351 -0.364003 21 6 0 -2.074559 -0.754170 -0.745435 22 1 0 -1.827438 -1.083489 -1.764267 23 1 0 -3.079916 -1.153630 -0.553627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534811 0.9903787 0.9197450 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.9631092552 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009466 0.000231 -0.000316 Ang= -1.09 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490529778 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002289165 -0.000112463 -0.004114402 2 6 0.003273682 0.003364369 0.000183472 3 8 -0.001188591 -0.000835579 0.000850578 4 1 0.000517078 -0.000811860 0.000635875 5 1 -0.002129850 -0.000199268 -0.000469673 6 8 -0.000807428 -0.000372320 -0.000246335 7 6 0.000131689 0.000662199 0.000216781 8 1 0.000090830 0.000067737 0.000118337 9 1 0.000107374 -0.000004720 -0.000055650 10 6 -0.000437077 -0.001130408 -0.000801600 11 6 -0.001153211 -0.002510709 0.002577324 12 6 -0.000927616 0.000571849 0.002847806 13 6 -0.000086273 0.001388031 -0.001473493 14 1 -0.000120129 -0.000094596 -0.000032574 15 1 -0.000459242 0.000119667 0.000021162 16 1 -0.000228904 -0.000077842 0.000287767 17 1 -0.000050727 0.000099012 0.000079769 18 6 0.000866895 -0.000718571 -0.000423117 19 1 -0.000250971 0.000112547 -0.000275357 20 1 0.000004370 -0.000035566 0.000146719 21 6 -0.000014776 0.000949973 -0.000918399 22 1 0.000594404 -0.000814324 0.000391480 23 1 -0.000020691 0.000382843 0.000453530 ------------------------------------------------------------------- Cartesian Forces: Max 0.004114402 RMS 0.001140165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002861897 RMS 0.000686857 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03975 0.00048 0.00276 0.00404 0.00662 Eigenvalues --- 0.00898 0.00936 0.01267 0.01371 0.01711 Eigenvalues --- 0.01838 0.02090 0.02389 0.02659 0.03167 Eigenvalues --- 0.03177 0.03354 0.03912 0.04016 0.04590 Eigenvalues --- 0.05720 0.06477 0.06655 0.07157 0.07385 Eigenvalues --- 0.07897 0.08033 0.09797 0.10467 0.10789 Eigenvalues --- 0.10888 0.11189 0.12196 0.12602 0.13326 Eigenvalues --- 0.16084 0.18084 0.19158 0.22447 0.23658 Eigenvalues --- 0.23890 0.24449 0.26026 0.26635 0.27542 Eigenvalues --- 0.28675 0.29462 0.29994 0.31171 0.32660 Eigenvalues --- 0.33223 0.34050 0.35171 0.35282 0.35391 Eigenvalues --- 0.35915 0.36258 0.38397 0.39366 0.40700 Eigenvalues --- 0.47790 0.53108 0.55162 Eigenvectors required to have negative eigenvalues: D1 D14 D11 D4 D6 1 -0.29750 0.28200 0.25774 0.25200 -0.24491 R7 A8 D26 D48 D49 1 0.23622 0.21252 -0.19615 -0.18357 -0.16498 RFO step: Lambda0=4.259597284D-04 Lambda=-4.89029026D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02335953 RMS(Int)= 0.00054772 Iteration 2 RMS(Cart)= 0.00072748 RMS(Int)= 0.00019258 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00019258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60621 -0.00174 0.00000 0.00658 0.00664 2.61285 R2 2.63117 -0.00040 0.00000 -0.00030 -0.00029 2.63088 R3 2.04486 -0.00255 0.00000 -0.00180 -0.00177 2.04309 R4 2.04009 0.00139 0.00000 0.00315 0.00317 2.04327 R5 2.63530 -0.00029 0.00000 -0.00400 -0.00400 2.63130 R6 2.68801 -0.00047 0.00000 -0.00267 -0.00265 2.68536 R7 4.79859 0.00286 0.00000 -0.03388 -0.03383 4.76476 R8 4.46818 0.00000 0.00000 0.00562 0.00536 4.47354 R9 4.44673 0.00033 0.00000 -0.04288 -0.04264 4.40409 R10 2.68128 0.00025 0.00000 0.00286 0.00283 2.68410 R11 2.08740 0.00001 0.00000 0.00000 0.00000 2.08740 R12 2.06655 -0.00003 0.00000 -0.00005 -0.00005 2.06650 R13 2.60815 -0.00093 0.00000 0.00431 0.00426 2.61241 R14 2.67310 0.00177 0.00000 -0.00539 -0.00537 2.66773 R15 2.05397 -0.00002 0.00000 0.00031 0.00031 2.05428 R16 2.05852 -0.00016 0.00000 -0.00065 -0.00065 2.05787 R17 2.85990 0.00071 0.00000 0.00252 0.00241 2.86231 R18 2.60653 -0.00073 0.00000 0.00565 0.00572 2.61225 R19 2.05773 -0.00011 0.00000 -0.00005 -0.00005 2.05768 R20 2.85850 -0.00001 0.00000 0.00377 0.00384 2.86234 R21 2.05425 0.00008 0.00000 0.00004 0.00004 2.05429 R22 2.07423 0.00035 0.00000 0.00100 0.00077 2.07501 R23 2.07650 0.00003 0.00000 -0.00002 -0.00002 2.07648 R24 2.94488 0.00011 0.00000 -0.00106 -0.00113 2.94375 R25 2.07658 0.00041 0.00000 -0.00025 -0.00013 2.07645 R26 2.07621 -0.00004 0.00000 0.00007 0.00007 2.07628 A1 1.90930 0.00006 0.00000 -0.00564 -0.00565 1.90365 A2 2.23215 0.00030 0.00000 -0.01220 -0.01219 2.21996 A3 2.03096 0.00004 0.00000 0.00280 0.00223 2.03319 A4 2.23481 0.00035 0.00000 -0.01407 -0.01405 2.22076 A5 1.89717 0.00024 0.00000 0.00364 0.00351 1.90068 A6 2.02581 0.00002 0.00000 0.00800 0.00824 2.03405 A7 1.84235 0.00030 0.00000 0.00443 0.00439 1.84674 A8 1.17944 0.00158 0.00000 -0.02919 -0.02905 1.15039 A9 1.86415 0.00104 0.00000 -0.03526 -0.03514 1.82901 A10 0.90649 -0.00035 0.00000 0.00604 0.00603 0.91252 A11 1.77156 0.00047 0.00000 0.03054 0.02968 1.80124 A12 1.84622 -0.00001 0.00000 0.00110 0.00111 1.84733 A13 1.87343 -0.00066 0.00000 -0.00044 -0.00048 1.87295 A14 1.91429 0.00016 0.00000 0.00298 0.00298 1.91727 A15 1.91258 0.00018 0.00000 -0.00004 -0.00003 1.91255 A16 1.91927 0.00041 0.00000 -0.00010 -0.00006 1.91921 A17 1.91182 0.00005 0.00000 -0.00042 -0.00045 1.91137 A18 1.93154 -0.00014 0.00000 -0.00192 -0.00192 1.92962 A19 2.06924 -0.00004 0.00000 0.00092 0.00076 2.07000 A20 2.09501 -0.00015 0.00000 0.00036 0.00037 2.09538 A21 2.08815 0.00020 0.00000 0.00193 0.00197 2.09013 A22 2.07434 0.00071 0.00000 0.00180 0.00182 2.07616 A23 2.11775 -0.00079 0.00000 -0.00726 -0.00743 2.11032 A24 2.02379 0.00014 0.00000 -0.00087 -0.00087 2.02293 A25 2.12015 0.00106 0.00000 0.02193 0.02214 2.14229 A26 1.47227 -0.00036 0.00000 -0.00119 -0.00104 1.47123 A27 1.43720 -0.00028 0.00000 0.01327 0.01292 1.45012 A28 2.08220 0.00023 0.00000 -0.00457 -0.00485 2.07734 A29 2.10655 -0.00060 0.00000 -0.00540 -0.00566 2.10090 A30 2.02870 0.00022 0.00000 -0.00378 -0.00397 2.02473 A31 2.07003 0.00078 0.00000 -0.00183 -0.00183 2.06820 A32 2.08819 -0.00026 0.00000 0.00213 0.00210 2.09029 A33 2.09806 -0.00039 0.00000 -0.00006 -0.00004 2.09802 A34 1.92206 -0.00021 0.00000 0.00441 0.00448 1.92654 A35 1.88583 0.00005 0.00000 -0.00387 -0.00381 1.88202 A36 1.96919 0.00000 0.00000 0.00000 -0.00013 1.96906 A37 1.83996 -0.00019 0.00000 -0.00092 -0.00092 1.83903 A38 1.93309 0.00067 0.00000 0.00444 0.00430 1.93738 A39 1.90856 -0.00035 0.00000 -0.00446 -0.00434 1.90422 A40 1.74848 0.00086 0.00000 0.00100 0.00069 1.74918 A41 1.96980 0.00085 0.00000 -0.00082 -0.00089 1.96891 A42 1.92897 0.00059 0.00000 -0.00618 -0.00627 1.92270 A43 1.88797 -0.00107 0.00000 -0.00003 -0.00004 1.88793 A44 1.92926 -0.00084 0.00000 0.00833 0.00830 1.93756 A45 1.90976 -0.00011 0.00000 -0.00468 -0.00466 1.90511 A46 1.83246 0.00054 0.00000 0.00348 0.00365 1.83611 A47 1.79849 0.00187 0.00000 -0.00842 -0.00922 1.78927 D1 -2.56374 -0.00157 0.00000 -0.01686 -0.01731 -2.58105 D2 0.03075 -0.00036 0.00000 -0.01806 -0.01819 0.01256 D3 0.06348 -0.00069 0.00000 -0.04799 -0.04840 0.01508 D4 2.65797 0.00051 0.00000 -0.04919 -0.04928 2.60869 D5 0.16441 0.00052 0.00000 0.01049 0.01058 0.17498 D6 -2.52900 -0.00032 0.00000 0.04221 0.04238 -2.48662 D7 1.91818 -0.00075 0.00000 0.01396 0.01360 1.93178 D8 1.31115 -0.00076 0.00000 -0.00349 -0.00404 1.30711 D9 -1.76786 0.00019 0.00000 -0.02143 -0.02177 -1.78963 D10 -2.37489 0.00017 0.00000 -0.03888 -0.03941 -2.41429 D11 -1.21535 0.00036 0.00000 -0.04072 -0.04102 -1.25638 D12 2.50689 -0.00098 0.00000 -0.03766 -0.03818 2.46871 D13 -0.21358 0.00011 0.00000 0.01855 0.01866 -0.19492 D14 2.45442 0.00126 0.00000 0.00989 0.01020 2.46462 D15 -0.29498 -0.00031 0.00000 0.00108 0.00100 -0.29398 D16 1.78973 -0.00012 0.00000 0.00237 0.00232 1.79205 D17 -2.36980 -0.00008 0.00000 0.00186 0.00182 -2.36798 D18 0.07312 -0.00065 0.00000 0.02231 0.02250 0.09562 D19 2.18622 -0.00034 0.00000 0.02161 0.02173 2.20794 D20 -2.04648 0.00001 0.00000 0.01557 0.01557 -2.03092 D21 2.44831 -0.00063 0.00000 -0.00758 -0.00744 2.44087 D22 -1.72178 -0.00032 0.00000 -0.00828 -0.00821 -1.72999 D23 0.32871 0.00003 0.00000 -0.01432 -0.01437 0.31434 D24 0.26934 0.00084 0.00000 0.02717 0.02678 0.29612 D25 -0.46449 -0.00002 0.00000 0.01963 0.01974 -0.44475 D26 -0.46131 -0.00033 0.00000 0.07722 0.07738 -0.38394 D27 0.31407 0.00005 0.00000 -0.01241 -0.01243 0.30165 D28 -1.76744 0.00002 0.00000 -0.01568 -0.01570 -1.78314 D29 2.38938 -0.00010 0.00000 -0.01295 -0.01298 2.37640 D30 2.97625 0.00012 0.00000 0.00955 0.00950 2.98575 D31 -0.56678 0.00032 0.00000 -0.00862 -0.00865 -0.57543 D32 0.09950 0.00004 0.00000 -0.00426 -0.00423 0.09527 D33 2.83966 0.00024 0.00000 -0.02244 -0.02238 2.81728 D34 0.02872 0.00047 0.00000 -0.02041 -0.02030 0.00842 D35 -2.86636 -0.00008 0.00000 -0.02146 -0.02133 -2.88768 D36 2.90653 0.00050 0.00000 -0.00689 -0.00686 2.89967 D37 0.01146 -0.00005 0.00000 -0.00795 -0.00789 0.00357 D38 0.48449 -0.00067 0.00000 0.03197 0.03194 0.51643 D39 2.65495 -0.00069 0.00000 0.03756 0.03738 2.69233 D40 -1.63105 -0.00034 0.00000 0.03841 0.03839 -1.59266 D41 -3.04758 -0.00035 0.00000 0.01492 0.01496 -3.03263 D42 -0.87713 -0.00037 0.00000 0.02051 0.02040 -0.85673 D43 1.12006 -0.00001 0.00000 0.02137 0.02141 1.14147 D44 -1.19159 -0.00038 0.00000 -0.00561 -0.00537 -1.19696 D45 1.70205 0.00020 0.00000 -0.00423 -0.00403 1.69802 D46 -2.97531 -0.00081 0.00000 -0.01606 -0.01596 -2.99126 D47 -0.08166 -0.00023 0.00000 -0.01469 -0.01462 -0.09628 D48 0.56206 -0.00044 0.00000 0.02439 0.02436 0.58641 D49 -2.82748 0.00014 0.00000 0.02577 0.02570 -2.80179 D50 -0.62257 0.00031 0.00000 0.02503 0.02514 -0.59743 D51 -2.62384 0.00062 0.00000 0.02594 0.02599 -2.59785 D52 1.54718 0.00103 0.00000 0.03419 0.03411 1.58129 D53 -2.75538 -0.00065 0.00000 -0.00794 -0.00778 -2.76317 D54 1.52653 -0.00033 0.00000 -0.00703 -0.00693 1.51960 D55 -0.58563 0.00007 0.00000 0.00123 0.00119 -0.58444 D56 0.77040 -0.00029 0.00000 0.03150 0.03154 0.80195 D57 -1.23087 0.00002 0.00000 0.03240 0.03240 -1.19847 D58 2.94015 0.00043 0.00000 0.04066 0.04052 2.98067 D59 0.68232 0.00023 0.00000 -0.03349 -0.03334 0.64898 D60 2.71252 0.00008 0.00000 -0.03637 -0.03612 2.67640 D61 -1.50812 -0.00010 0.00000 -0.03990 -0.03959 -1.54771 D62 0.07105 0.00060 0.00000 -0.02658 -0.02645 0.04460 D63 -2.09925 -0.00017 0.00000 -0.02422 -0.02391 -2.12316 D64 2.17417 -0.00028 0.00000 -0.03043 -0.03031 2.14387 D65 2.23474 0.00083 0.00000 -0.01739 -0.01734 2.21740 D66 0.06444 0.00007 0.00000 -0.01504 -0.01480 0.04964 D67 -1.94532 -0.00004 0.00000 -0.02124 -0.02120 -1.96652 D68 -2.02813 0.00078 0.00000 -0.01860 -0.01857 -2.04670 D69 2.08476 0.00001 0.00000 -0.01624 -0.01603 2.06873 D70 0.07500 -0.00010 0.00000 -0.02245 -0.02243 0.05256 D71 -0.54179 -0.00226 0.00000 -0.05184 -0.05173 -0.59352 D72 1.65169 -0.00135 0.00000 -0.05134 -0.05143 1.60026 D73 -2.57375 -0.00159 0.00000 -0.05072 -0.05065 -2.62440 Item Value Threshold Converged? Maximum Force 0.002862 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.100880 0.001800 NO RMS Displacement 0.023327 0.001200 NO Predicted change in Energy=-4.175172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749387 0.715138 -0.812838 2 6 0 0.711163 -0.664425 -0.897094 3 8 0 1.809349 1.091582 0.007528 4 1 0 0.451550 1.424818 -1.572149 5 1 0 0.389437 -1.259808 -1.740369 6 8 0 1.737234 -1.192515 -0.117896 7 6 0 2.563053 -0.091679 0.233704 8 1 0 3.470425 -0.084593 -0.396198 9 1 0 2.830660 -0.159095 1.291855 10 6 0 -0.859104 -0.795535 1.454705 11 6 0 -1.178995 -1.353246 0.230888 12 6 0 -1.069293 1.369776 0.438196 13 6 0 -0.797182 0.610795 1.561040 14 1 0 -0.436897 -1.415213 2.241775 15 1 0 -1.085808 -2.430539 0.101938 16 1 0 -0.887676 2.442952 0.469220 17 1 0 -0.324717 1.066192 2.427725 18 6 0 -2.090593 0.898018 -0.576035 19 1 0 -1.915172 1.378872 -1.547484 20 1 0 -3.077908 1.252951 -0.249458 21 6 0 -2.128031 -0.652699 -0.719263 22 1 0 -1.921425 -0.957900 -1.754422 23 1 0 -3.146235 -1.009455 -0.511489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382663 0.000000 3 O 1.392203 2.260070 0.000000 4 H 1.081159 2.210890 2.109513 0.000000 5 H 2.211400 1.081250 3.255815 2.690608 0.000000 6 O 2.257859 1.392426 2.288675 3.258568 2.110332 7 C 2.244012 2.244156 1.421032 3.165330 3.160078 8 H 2.866567 2.863675 2.074983 3.574184 3.560957 9 H 3.086375 3.088547 2.063193 4.046166 4.045432 10 C 3.164037 2.830881 3.574378 3.976132 3.461633 11 C 3.014339 2.306407 3.867464 3.691512 2.520826 12 C 2.302441 3.015128 2.923944 2.521404 3.713320 13 C 2.835148 3.153365 3.072224 3.469703 3.975741 14 H 3.908495 3.425525 4.039988 4.837472 4.069945 15 H 3.755002 2.710411 4.560283 4.475468 2.634588 16 H 2.703514 3.752185 3.051771 2.645243 4.497081 17 H 3.431937 3.888766 3.226800 4.090257 4.826313 18 C 2.855697 3.223995 3.948108 2.780692 3.487468 19 H 2.842555 3.390532 4.046313 2.367296 3.508712 20 H 3.905743 4.295675 4.896669 3.773079 4.534231 21 C 3.187361 2.844782 4.367345 3.420194 2.783682 22 H 3.289206 2.784180 4.606899 3.367726 2.330543 23 H 4.270938 3.891948 5.407546 4.471548 3.751506 6 7 8 9 10 6 O 0.000000 7 C 1.420366 0.000000 8 H 2.075789 1.104604 0.000000 9 H 2.061780 1.093545 1.806757 0.000000 10 C 3.061313 3.701002 4.761944 3.747791 0.000000 11 C 2.941407 3.948985 4.860024 4.316130 1.382426 12 C 3.840725 3.920664 4.839467 4.275022 2.401259 13 C 3.534688 3.680553 4.746242 3.718391 1.411703 14 H 3.216285 3.844970 4.898634 3.627272 1.087079 15 H 3.090403 4.336106 5.148870 4.681247 2.134154 16 H 4.522331 4.288048 5.111798 4.612310 3.385232 17 H 3.979144 3.807048 4.868465 3.570425 2.167571 18 C 4.385485 4.826137 5.650025 5.368913 2.916949 19 H 4.689970 5.038814 5.698407 5.740218 3.854409 20 H 5.402148 5.819099 6.685150 6.267431 3.467500 21 C 3.948838 4.819664 5.636474 5.373719 2.521254 22 H 4.014853 4.981318 5.628454 5.700895 3.384286 23 H 4.902723 5.830403 6.681980 6.300669 3.023682 11 12 13 14 15 11 C 0.000000 12 C 2.733105 0.000000 13 C 2.402612 1.382344 0.000000 14 H 2.144346 3.377720 2.167468 0.000000 15 H 1.088977 3.815198 3.385557 2.455784 0.000000 16 H 3.814812 1.088878 2.134727 4.269730 4.891326 17 H 3.377805 2.145876 1.087085 2.490890 4.267982 18 C 2.559361 1.514685 2.514457 4.003225 3.542391 19 H 3.342011 2.158360 3.391572 4.934643 4.233209 20 H 3.260194 2.126276 2.981941 4.505584 4.202385 21 C 1.514670 2.559501 2.927005 3.494155 2.218405 22 H 2.156144 3.309347 3.836276 4.287488 2.512568 23 H 2.130575 3.297929 3.526845 3.884021 2.577040 16 17 18 19 20 16 H 0.000000 17 H 2.459296 0.000000 18 C 2.219547 3.488434 0.000000 19 H 2.501021 4.292971 1.098046 0.000000 20 H 2.594170 3.844769 1.098827 1.747193 0.000000 21 C 3.540343 4.013735 1.557767 2.204210 2.180478 22 H 4.192734 4.912920 2.204914 2.345926 2.913800 23 H 4.240519 4.572555 2.181056 2.879742 2.278554 21 22 23 21 C 0.000000 22 H 1.098812 0.000000 23 H 1.098719 1.745766 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 0.756055 0.687958 -0.893244 2 6 0 0.760128 -0.694697 -0.891254 3 8 0 1.798488 1.147077 -0.092761 4 1 0 0.442131 1.339466 -1.696920 5 1 0 0.462352 -1.351067 -1.697238 6 8 0 1.796311 -1.141531 -0.075464 7 6 0 2.586041 0.003838 0.210713 8 1 0 3.497094 -0.000606 -0.413877 9 1 0 2.848281 0.010752 1.272327 10 6 0 -0.821592 -0.726892 1.456300 11 6 0 -1.116057 -1.369354 0.268177 12 6 0 -1.090141 1.363375 0.305341 13 6 0 -0.802940 0.684566 1.474789 14 1 0 -0.386269 -1.283079 2.282671 15 1 0 -0.989464 -2.449234 0.207312 16 1 0 -0.941263 2.441451 0.270098 17 1 0 -0.350427 1.207360 2.313641 18 6 0 -2.089716 0.798267 -0.682472 19 1 0 -1.922234 1.222754 -1.681205 20 1 0 -3.089531 1.142496 -0.383645 21 6 0 -2.079279 -0.758781 -0.728632 22 1 0 -1.856428 -1.121470 -1.741639 23 1 0 -3.087638 -1.132875 -0.504023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534281 0.9986752 0.9270732 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0812402244 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000214 -0.000643 0.002266 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490564170 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 -0.000270962 -0.000002927 -0.000374279 2 6 0.000125750 0.000249076 -0.000140636 3 8 0.000356214 -0.000108208 0.000352520 4 1 0.000147859 0.000153753 -0.000092270 5 1 -0.000294451 -0.000188090 0.000108045 6 8 0.000093855 -0.000031759 -0.000168827 7 6 0.000129618 0.000202515 0.000139435 8 1 -0.000096599 -0.000033475 -0.000026192 9 1 0.000023938 0.000017987 0.000031487 10 6 -0.000115561 -0.000211434 -0.000000191 11 6 -0.000209793 -0.000129287 0.000183436 12 6 -0.000528246 0.000208569 0.000140175 13 6 0.000184350 0.000032417 -0.000060434 14 1 -0.000017683 0.000006690 0.000008335 15 1 0.000045725 0.000013149 -0.000072880 16 1 0.000096477 -0.000000102 -0.000052078 17 1 0.000083445 -0.000006468 -0.000027932 18 6 -0.000054165 -0.000188329 0.000170385 19 1 0.000236432 -0.000074930 -0.000023991 20 1 -0.000006264 0.000062557 -0.000117899 21 6 -0.000062225 0.000000443 -0.000234636 22 1 0.000107954 0.000021937 0.000185105 23 1 0.000024332 0.000005915 0.000073323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528246 RMS 0.000157435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463581 RMS 0.000088804 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00000 0.00244 0.00293 0.00602 Eigenvalues --- 0.00879 0.01012 0.01239 0.01371 0.01710 Eigenvalues --- 0.01809 0.02090 0.02355 0.02587 0.03169 Eigenvalues --- 0.03178 0.03363 0.03904 0.04020 0.04594 Eigenvalues --- 0.05704 0.06408 0.06637 0.07114 0.07322 Eigenvalues --- 0.07899 0.08033 0.09798 0.10485 0.10750 Eigenvalues --- 0.10861 0.11192 0.12203 0.12580 0.13426 Eigenvalues --- 0.16054 0.18027 0.19101 0.22277 0.23651 Eigenvalues --- 0.23858 0.24446 0.26027 0.26655 0.27507 Eigenvalues --- 0.28639 0.29440 0.29989 0.31153 0.32661 Eigenvalues --- 0.33216 0.34048 0.35169 0.35266 0.35389 Eigenvalues --- 0.35915 0.36247 0.38379 0.39359 0.40713 Eigenvalues --- 0.47756 0.53060 0.55147 Eigenvectors required to have negative eigenvalues: D4 D1 D6 D14 A8 1 -0.29039 0.27764 0.26521 -0.24655 -0.23693 D11 R7 D48 D24 D38 1 -0.20208 -0.19991 0.17647 -0.17443 0.17165 RFO step: Lambda0=4.542010370D-06 Lambda=-1.91143398D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07926150 RMS(Int)= 0.00533930 Iteration 2 RMS(Cart)= 0.00727692 RMS(Int)= 0.00160314 Iteration 3 RMS(Cart)= 0.00003386 RMS(Int)= 0.00160294 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00160294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61285 -0.00004 0.00000 0.00725 0.00605 2.61891 R2 2.63088 0.00046 0.00000 0.00623 0.00607 2.63695 R3 2.04309 -0.00007 0.00000 0.00226 0.00200 2.04509 R4 2.04327 0.00011 0.00000 0.00268 0.00198 2.04524 R5 2.63130 0.00011 0.00000 0.00610 0.00600 2.63730 R6 2.68536 -0.00012 0.00000 -0.00463 -0.00433 2.68103 R7 4.76476 0.00028 0.00000 -0.01516 -0.01570 4.74906 R8 4.47354 -0.00004 0.00000 -0.17055 -0.16976 4.30378 R9 4.40409 0.00001 0.00000 0.05029 0.04986 4.45394 R10 2.68410 0.00012 0.00000 -0.00141 -0.00105 2.68305 R11 2.08740 -0.00006 0.00000 -0.00050 -0.00050 2.08690 R12 2.06650 0.00003 0.00000 0.00017 0.00017 2.06667 R13 2.61241 -0.00006 0.00000 0.00188 0.00304 2.61545 R14 2.66773 0.00021 0.00000 -0.00200 -0.00091 2.66682 R15 2.05428 0.00000 0.00000 -0.00009 -0.00009 2.05419 R16 2.05787 0.00000 0.00000 -0.00020 -0.00020 2.05767 R17 2.86231 -0.00002 0.00000 -0.00070 -0.00041 2.86190 R18 2.61225 0.00013 0.00000 0.00252 0.00240 2.61465 R19 2.05768 0.00001 0.00000 0.00044 0.00044 2.05812 R20 2.86234 -0.00005 0.00000 0.00099 -0.00069 2.86165 R21 2.05429 0.00001 0.00000 -0.00008 -0.00008 2.05421 R22 2.07501 0.00005 0.00000 -0.00003 0.00167 2.07668 R23 2.07648 -0.00001 0.00000 -0.00084 -0.00084 2.07564 R24 2.94375 0.00004 0.00000 -0.00290 -0.00321 2.94054 R25 2.07645 -0.00014 0.00000 -0.00355 -0.00314 2.07331 R26 2.07628 -0.00001 0.00000 -0.00018 -0.00018 2.07610 A1 1.90365 -0.00003 0.00000 -0.00872 -0.00896 1.89470 A2 2.21996 0.00002 0.00000 0.01764 0.01699 2.23695 A3 2.03319 0.00002 0.00000 -0.01231 -0.01128 2.02191 A4 2.22076 0.00015 0.00000 0.00259 0.00132 2.22209 A5 1.90068 -0.00007 0.00000 0.00107 0.00120 1.90188 A6 2.03405 -0.00004 0.00000 -0.01001 -0.00870 2.02535 A7 1.84674 0.00003 0.00000 0.00126 0.00036 1.84709 A8 1.15039 0.00017 0.00000 0.00867 0.01122 1.16161 A9 1.82901 0.00008 0.00000 -0.06240 -0.06863 1.76038 A10 0.91252 -0.00007 0.00000 0.01333 0.01212 0.92463 A11 1.80124 0.00008 0.00000 0.05155 0.04736 1.84860 A12 1.84733 0.00015 0.00000 0.00001 -0.00067 1.84666 A13 1.87295 -0.00007 0.00000 -0.00241 -0.00255 1.87041 A14 1.91727 0.00001 0.00000 0.00232 0.00231 1.91958 A15 1.91255 0.00002 0.00000 -0.00143 -0.00136 1.91119 A16 1.91921 -0.00005 0.00000 -0.00472 -0.00465 1.91456 A17 1.91137 0.00005 0.00000 0.00395 0.00395 1.91532 A18 1.92962 0.00003 0.00000 0.00216 0.00216 1.93178 A19 2.07000 -0.00005 0.00000 -0.00359 -0.00466 2.06534 A20 2.09538 0.00003 0.00000 0.00493 0.00524 2.10062 A21 2.09013 0.00002 0.00000 -0.00006 0.00064 2.09076 A22 2.07616 0.00006 0.00000 0.00181 0.00212 2.07828 A23 2.11032 -0.00001 0.00000 -0.01432 -0.01502 2.09529 A24 2.02293 -0.00003 0.00000 0.00426 0.00469 2.02762 A25 2.14229 0.00004 0.00000 -0.01885 -0.01850 2.12379 A26 1.47123 -0.00012 0.00000 -0.03190 -0.03006 1.44116 A27 1.45012 0.00003 0.00000 0.00763 0.00459 1.45471 A28 2.07734 0.00006 0.00000 0.00044 -0.00012 2.07722 A29 2.10090 -0.00008 0.00000 0.01984 0.02053 2.12142 A30 2.02473 0.00005 0.00000 -0.00250 -0.00352 2.02121 A31 2.06820 0.00008 0.00000 0.00457 0.00225 2.07045 A32 2.09029 -0.00003 0.00000 -0.00117 -0.00011 2.09017 A33 2.09802 -0.00004 0.00000 -0.00598 -0.00469 2.09333 A34 1.92654 -0.00012 0.00000 -0.01351 -0.01600 1.91054 A35 1.88202 0.00005 0.00000 0.01535 0.01769 1.89972 A36 1.96906 0.00003 0.00000 0.00396 -0.00081 1.96825 A37 1.83903 -0.00001 0.00000 -0.00079 -0.00208 1.83695 A38 1.93738 0.00008 0.00000 -0.01061 -0.00506 1.93232 A39 1.90422 -0.00003 0.00000 0.00643 0.00698 1.91120 A40 1.74918 0.00017 0.00000 0.09461 0.09112 1.84030 A41 1.96891 0.00008 0.00000 0.00178 -0.00273 1.96618 A42 1.92270 -0.00001 0.00000 -0.00126 -0.00033 1.92237 A43 1.88793 -0.00009 0.00000 -0.00510 -0.00357 1.88436 A44 1.93756 -0.00004 0.00000 -0.00819 -0.00599 1.93157 A45 1.90511 0.00002 0.00000 0.00259 0.00350 1.90860 A46 1.83611 0.00004 0.00000 0.01094 0.01011 1.84622 A47 1.78927 0.00023 0.00000 -0.05530 -0.05639 1.73288 D1 -2.58105 -0.00014 0.00000 -0.03633 -0.03711 -2.61816 D2 0.01256 -0.00007 0.00000 -0.05205 -0.05189 -0.03933 D3 0.01508 -0.00013 0.00000 -0.04844 -0.04868 -0.03360 D4 2.60869 -0.00007 0.00000 -0.06416 -0.06346 2.54522 D5 0.17498 0.00006 0.00000 0.05740 0.05734 0.23232 D6 -2.48662 0.00005 0.00000 0.05763 0.05742 -2.42920 D7 1.93178 -0.00014 0.00000 -0.02166 -0.02483 1.90695 D8 1.30711 -0.00013 0.00000 -0.12194 -0.12064 1.18648 D9 -1.78963 -0.00014 0.00000 -0.03269 -0.03566 -1.82529 D10 -2.41429 -0.00014 0.00000 -0.13297 -0.13146 -2.54575 D11 -1.25638 0.00013 0.00000 -0.10239 -0.10022 -1.35660 D12 2.46871 0.00007 0.00000 -0.08893 -0.08743 2.38128 D13 -0.19492 0.00006 0.00000 0.02494 0.02505 -0.16987 D14 2.46462 0.00019 0.00000 0.01511 0.01524 2.47986 D15 -0.29398 0.00000 0.00000 -0.04223 -0.04230 -0.33628 D16 1.79205 -0.00009 0.00000 -0.04802 -0.04810 1.74395 D17 -2.36798 -0.00003 0.00000 -0.04477 -0.04481 -2.41279 D18 0.09562 -0.00004 0.00000 0.11453 0.11284 0.20846 D19 2.20794 -0.00004 0.00000 0.08796 0.08843 2.29637 D20 -2.03092 0.00003 0.00000 0.09005 0.08974 -1.94118 D21 2.44087 -0.00006 0.00000 -0.03394 -0.03756 2.40331 D22 -1.72999 -0.00006 0.00000 -0.06052 -0.06198 -1.79197 D23 0.31434 0.00001 0.00000 -0.05843 -0.06067 0.25367 D24 0.29612 0.00010 0.00000 0.19825 0.19992 0.49604 D25 -0.44475 -0.00001 0.00000 0.07691 0.08039 -0.36436 D26 -0.38394 -0.00011 0.00000 0.15783 0.15798 -0.22596 D27 0.30165 -0.00001 0.00000 0.01071 0.01064 0.31229 D28 -1.78314 0.00004 0.00000 0.01200 0.01196 -1.77118 D29 2.37640 0.00000 0.00000 0.00979 0.00972 2.38612 D30 2.98575 -0.00004 0.00000 0.00301 0.00310 2.98885 D31 -0.57543 0.00002 0.00000 -0.01825 -0.01720 -0.59264 D32 0.09527 -0.00002 0.00000 -0.00265 -0.00243 0.09285 D33 2.81728 0.00004 0.00000 -0.02391 -0.02273 2.79454 D34 0.00842 0.00007 0.00000 -0.03075 -0.02962 -0.02120 D35 -2.88768 0.00002 0.00000 -0.01825 -0.01770 -2.90538 D36 2.89967 0.00005 0.00000 -0.02437 -0.02343 2.87624 D37 0.00357 0.00000 0.00000 -0.01187 -0.01152 -0.00795 D38 0.51643 -0.00005 0.00000 0.12671 0.12557 0.64200 D39 2.69233 -0.00005 0.00000 0.11631 0.11548 2.80781 D40 -1.59266 -0.00005 0.00000 0.12583 0.12535 -1.46732 D41 -3.03263 0.00003 0.00000 0.10568 0.10542 -2.92720 D42 -0.85673 0.00003 0.00000 0.09528 0.09533 -0.76140 D43 1.14147 0.00002 0.00000 0.10480 0.10520 1.24666 D44 -1.19696 -0.00012 0.00000 -0.03997 -0.03793 -1.23489 D45 1.69802 -0.00007 0.00000 -0.05182 -0.04920 1.64882 D46 -2.99126 -0.00004 0.00000 0.01743 0.01611 -2.97515 D47 -0.09628 0.00001 0.00000 0.00557 0.00484 -0.09144 D48 0.58641 -0.00011 0.00000 -0.02766 -0.02948 0.55694 D49 -2.80179 -0.00007 0.00000 -0.03951 -0.04075 -2.84254 D50 -0.59743 0.00007 0.00000 0.14460 0.14137 -0.45606 D51 -2.59785 0.00012 0.00000 0.14409 0.14259 -2.45525 D52 1.58129 0.00010 0.00000 0.12317 0.12208 1.70337 D53 -2.76317 0.00003 0.00000 0.15722 0.15524 -2.60793 D54 1.51960 0.00007 0.00000 0.15671 0.15646 1.67607 D55 -0.58444 0.00006 0.00000 0.13579 0.13595 -0.44849 D56 0.80195 -0.00005 0.00000 0.11295 0.11046 0.91240 D57 -1.19847 0.00000 0.00000 0.11244 0.11168 -1.08679 D58 2.98067 -0.00002 0.00000 0.09152 0.09117 3.07184 D59 0.64898 0.00000 0.00000 -0.12108 -0.12447 0.52451 D60 2.67640 -0.00001 0.00000 -0.11011 -0.11268 2.56372 D61 -1.54771 -0.00001 0.00000 -0.10839 -0.10820 -1.65591 D62 0.04460 0.00006 0.00000 -0.17099 -0.17042 -0.12582 D63 -2.12316 0.00005 0.00000 -0.16436 -0.16338 -2.28654 D64 2.14387 0.00001 0.00000 -0.17450 -0.17429 1.96957 D65 2.21740 -0.00001 0.00000 -0.19407 -0.19587 2.02153 D66 0.04964 -0.00002 0.00000 -0.18744 -0.18884 -0.13919 D67 -1.96652 -0.00006 0.00000 -0.19758 -0.19975 -2.16626 D68 -2.04670 -0.00001 0.00000 -0.19725 -0.19717 -2.24387 D69 2.06873 -0.00002 0.00000 -0.19062 -0.19013 1.87860 D70 0.05256 -0.00006 0.00000 -0.20076 -0.20104 -0.14848 D71 -0.59352 -0.00019 0.00000 -0.09376 -0.09257 -0.68610 D72 1.60026 -0.00013 0.00000 -0.09835 -0.10067 1.49959 D73 -2.62440 -0.00010 0.00000 -0.09313 -0.09375 -2.71815 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.373165 0.001800 NO RMS Displacement 0.079925 0.001200 NO Predicted change in Energy=-1.692038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754796 0.764559 -0.753008 2 6 0 0.683144 -0.609829 -0.915937 3 8 0 1.814021 1.055126 0.107685 4 1 0 0.502248 1.536829 -1.467857 5 1 0 0.331734 -1.150009 -1.785465 6 8 0 1.724911 -1.206006 -0.203900 7 6 0 2.568516 -0.141930 0.210752 8 1 0 3.452438 -0.088929 -0.449128 9 1 0 2.871301 -0.294302 1.250533 10 6 0 -0.838993 -0.782660 1.465577 11 6 0 -1.141645 -1.348744 0.239401 12 6 0 -1.120723 1.374671 0.444029 13 6 0 -0.841581 0.624494 1.572615 14 1 0 -0.388839 -1.383295 2.251853 15 1 0 -1.004280 -2.420254 0.102880 16 1 0 -0.972227 2.453120 0.476496 17 1 0 -0.399861 1.100079 2.444601 18 6 0 -2.062968 0.870961 -0.629106 19 1 0 -1.755795 1.273385 -1.604476 20 1 0 -3.063062 1.286971 -0.446928 21 6 0 -2.147009 -0.682121 -0.676250 22 1 0 -2.021467 -1.045759 -1.703744 23 1 0 -3.151437 -1.001969 -0.366746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385865 0.000000 3 O 1.395414 2.258044 0.000000 4 H 1.082216 2.223843 2.105973 0.000000 5 H 2.215970 1.082295 3.262486 2.710913 0.000000 6 O 2.264016 1.395600 2.284238 3.258164 2.108417 7 C 2.245024 2.245659 1.418741 3.147288 3.162957 8 H 2.845708 2.856262 2.074442 3.519164 3.556751 9 H 3.100799 3.095348 2.060315 4.044144 4.049558 10 C 3.139454 2.831674 3.501402 3.972907 3.474884 11 C 3.007892 2.282686 3.812073 3.734119 2.512055 12 C 2.307099 3.006939 2.971189 2.513094 3.668008 13 C 2.824280 3.168790 3.063280 3.447129 3.975202 14 H 3.866571 3.432534 3.923767 4.812214 4.107747 15 H 3.737637 2.676383 4.474496 4.516121 2.638996 16 H 2.710263 3.749770 3.139043 2.606564 4.449643 17 H 3.416213 3.922996 3.219390 4.038797 4.846812 18 C 2.822494 3.133072 3.950674 2.779788 3.340073 19 H 2.699439 3.157373 3.965189 2.277460 3.203650 20 H 3.865571 4.225148 4.913989 3.717009 4.388073 21 C 3.243339 2.841204 4.395719 3.545271 2.755621 22 H 3.448012 2.850543 4.733493 3.618637 2.356926 23 H 4.304472 3.893507 5.395600 4.583378 3.763929 6 7 8 9 10 6 O 0.000000 7 C 1.419811 0.000000 8 H 2.071798 1.104341 0.000000 9 H 2.064169 1.093636 1.807968 0.000000 10 C 3.088686 3.687308 4.750130 3.748469 0.000000 11 C 2.904140 3.901604 4.813190 4.270594 1.384036 12 C 3.895810 3.995620 4.884020 4.401383 2.403540 13 C 3.618510 3.751111 4.799480 3.838413 1.411221 14 H 3.245011 3.801714 4.870944 3.580092 1.087029 15 H 3.002831 4.238781 5.059854 4.566936 2.136815 16 H 4.596378 4.397927 5.186178 4.787501 3.386193 17 H 4.104539 3.917133 4.962622 3.751080 2.167033 18 C 4.340808 4.814764 5.601203 5.407208 2.936030 19 H 4.497144 4.898758 5.506034 5.658510 3.806976 20 H 5.403580 5.847133 6.659192 6.371692 3.589920 21 C 3.935649 4.828535 5.635358 5.389465 2.511660 22 H 4.038632 5.054714 5.696772 5.764687 3.392942 23 H 4.883330 5.813005 6.667202 6.276126 2.958530 11 12 13 14 15 11 C 0.000000 12 C 2.731171 0.000000 13 C 2.400242 1.383615 0.000000 14 H 2.148924 3.377907 2.167385 0.000000 15 H 1.088872 3.812007 3.384831 2.464170 0.000000 16 H 3.813015 1.089108 2.135981 4.267355 4.887780 17 H 3.377852 2.144138 1.087041 2.490868 4.271033 18 C 2.555431 1.514321 2.529843 4.022972 3.533939 19 H 3.263835 2.147079 3.369087 4.878298 4.137971 20 H 3.333149 2.138732 3.074476 4.643836 4.276025 21 C 1.514450 2.557084 2.910116 3.486631 2.221257 22 H 2.154460 3.358980 3.862175 4.292569 2.487528 23 H 2.127659 3.229485 3.426651 3.825496 2.615792 16 17 18 19 20 16 H 0.000000 17 H 2.455964 0.000000 18 C 2.217047 3.502298 0.000000 19 H 2.517180 4.273595 1.098930 0.000000 20 H 2.565971 3.935544 1.098380 1.746152 0.000000 21 C 3.540998 3.996057 1.556068 2.199694 2.183818 22 H 4.253998 4.943985 2.197813 2.336421 2.847127 23 H 4.171049 4.460207 2.182078 2.942283 2.292048 21 22 23 21 C 0.000000 22 H 1.097150 0.000000 23 H 1.098622 1.751089 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 0.758336 0.699890 -0.881133 2 6 0 0.742055 -0.685874 -0.877339 3 8 0 1.796849 1.134091 -0.056425 4 1 0 0.482875 1.369749 -1.685248 5 1 0 0.420624 -1.340437 -1.677084 6 8 0 1.799240 -1.149849 -0.093255 7 6 0 2.596487 -0.010717 0.194216 8 1 0 3.484135 -0.002258 -0.462730 9 1 0 2.894713 -0.024555 1.246314 10 6 0 -0.795607 -0.631413 1.499846 11 6 0 -1.063786 -1.352663 0.349440 12 6 0 -1.151319 1.374219 0.223949 13 6 0 -0.854234 0.777154 1.436237 14 1 0 -0.330112 -1.114525 2.355153 15 1 0 -0.883315 -2.426461 0.343954 16 1 0 -1.045404 2.453799 0.126760 17 1 0 -0.440067 1.371550 2.246680 18 6 0 -2.062520 0.707695 -0.785322 19 1 0 -1.761690 1.001706 -1.800559 20 1 0 -3.079855 1.102294 -0.659783 21 6 0 -2.085340 -0.841873 -0.645085 22 1 0 -1.935545 -1.321271 -1.620522 23 1 0 -3.079510 -1.162028 -0.304353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547678 0.9984812 0.9275615 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2446485260 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.024433 0.001287 -0.004456 Ang= 2.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490310799 A.U. after 12 cycles NFock= 12 Conv=0.78D-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 0.001959537 0.000135934 0.001231382 2 6 0.000773825 -0.000278483 -0.000180520 3 8 -0.001526094 0.000476545 -0.000851178 4 1 -0.001066746 -0.001320556 -0.000055404 5 1 0.000561740 0.000779882 0.000017645 6 8 -0.000850283 -0.000293637 0.000314737 7 6 -0.000427860 -0.000389762 -0.000216080 8 1 0.000379198 0.000143380 0.000096600 9 1 -0.000087306 -0.000081188 -0.000107644 10 6 0.000077727 0.000678357 -0.000302845 11 6 0.000796605 0.000030522 -0.000091222 12 6 0.001534396 -0.000115324 0.000267328 13 6 -0.000537914 -0.000214981 -0.000143961 14 1 0.000064199 -0.000020702 -0.000059495 15 1 -0.000297322 -0.000001922 0.000228990 16 1 -0.000268083 -0.000065260 0.000278039 17 1 -0.000311990 0.000032125 0.000099146 18 6 0.000520265 0.000251131 -0.000747901 19 1 -0.000941020 0.000383873 -0.000176937 20 1 -0.000061144 -0.000226712 0.000508116 21 6 0.000449597 0.000345691 0.000334696 22 1 -0.000635315 -0.000227283 -0.000364258 23 1 -0.000106013 -0.000021631 -0.000079233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959537 RMS 0.000569521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001630681 RMS 0.000298441 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 12 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03696 0.00038 0.00167 0.00408 0.00611 Eigenvalues --- 0.00918 0.01028 0.01225 0.01365 0.01651 Eigenvalues --- 0.01776 0.02079 0.02302 0.02582 0.03169 Eigenvalues --- 0.03182 0.03382 0.03909 0.03983 0.04569 Eigenvalues --- 0.05697 0.06457 0.06658 0.07103 0.07451 Eigenvalues --- 0.07898 0.08032 0.09787 0.10475 0.10685 Eigenvalues --- 0.10893 0.11195 0.12197 0.12602 0.13985 Eigenvalues --- 0.16036 0.17965 0.19078 0.22322 0.23601 Eigenvalues --- 0.23787 0.24450 0.26037 0.26636 0.27557 Eigenvalues --- 0.28699 0.29371 0.29984 0.31082 0.32661 Eigenvalues --- 0.33106 0.34050 0.35109 0.35191 0.35383 Eigenvalues --- 0.35914 0.36199 0.38307 0.39427 0.40672 Eigenvalues --- 0.47729 0.53025 0.55136 Eigenvectors required to have negative eigenvalues: D4 D6 D1 D14 A8 1 0.30559 -0.27182 -0.27083 0.24703 0.23510 R7 D48 D9 D11 D38 1 0.19255 -0.18442 0.17749 0.17478 -0.17406 RFO step: Lambda0=3.682916943D-06 Lambda=-4.67536749D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03797614 RMS(Int)= 0.00119680 Iteration 2 RMS(Cart)= 0.00170937 RMS(Int)= 0.00033099 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00033099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61891 -0.00022 0.00000 -0.00415 -0.00409 2.61482 R2 2.63695 -0.00163 0.00000 -0.00661 -0.00659 2.63036 R3 2.04509 0.00008 0.00000 -0.00166 -0.00153 2.04356 R4 2.04524 -0.00048 0.00000 -0.00183 -0.00185 2.04339 R5 2.63730 -0.00067 0.00000 -0.00183 -0.00186 2.63544 R6 2.68103 0.00040 0.00000 0.00418 0.00421 2.68524 R7 4.74906 -0.00069 0.00000 -0.00016 -0.00033 4.74873 R8 4.30378 0.00014 0.00000 0.06275 0.06295 4.36673 R9 4.45394 0.00022 0.00000 0.06263 0.06244 4.51638 R10 2.68305 -0.00007 0.00000 0.00026 0.00028 2.68334 R11 2.08690 0.00025 0.00000 0.00053 0.00053 2.08743 R12 2.06667 -0.00012 0.00000 -0.00055 -0.00055 2.06612 R13 2.61545 -0.00007 0.00000 -0.00260 -0.00236 2.61309 R14 2.66682 -0.00055 0.00000 -0.00008 0.00009 2.66692 R15 2.05419 0.00000 0.00000 -0.00002 -0.00002 2.05417 R16 2.05767 -0.00007 0.00000 -0.00003 -0.00003 2.05764 R17 2.86190 0.00019 0.00000 0.00102 0.00110 2.86300 R18 2.61465 -0.00059 0.00000 -0.00165 -0.00173 2.61293 R19 2.05812 -0.00009 0.00000 -0.00025 -0.00025 2.05787 R20 2.86165 0.00026 0.00000 0.00174 0.00146 2.86311 R21 2.05421 -0.00003 0.00000 0.00010 0.00010 2.05431 R22 2.07668 -0.00005 0.00000 -0.00095 -0.00055 2.07613 R23 2.07564 0.00005 0.00000 0.00056 0.00056 2.07620 R24 2.94054 -0.00033 0.00000 0.00230 0.00203 2.94257 R25 2.07331 0.00036 0.00000 0.00131 0.00126 2.07458 R26 2.07610 0.00008 0.00000 0.00042 0.00042 2.07651 A1 1.89470 0.00023 0.00000 0.00768 0.00746 1.90216 A2 2.23695 -0.00048 0.00000 -0.01321 -0.01306 2.22390 A3 2.02191 0.00033 0.00000 0.01544 0.01542 2.03733 A4 2.22209 -0.00038 0.00000 -0.00080 -0.00062 2.22146 A5 1.90188 0.00036 0.00000 -0.00214 -0.00218 1.89970 A6 2.02535 0.00011 0.00000 0.00490 0.00480 2.03015 A7 1.84709 -0.00018 0.00000 -0.00347 -0.00349 1.84361 A8 1.16161 -0.00035 0.00000 0.00248 0.00311 1.16473 A9 1.76038 0.00012 0.00000 0.05071 0.04953 1.80991 A10 0.92463 0.00029 0.00000 -0.00100 -0.00126 0.92338 A11 1.84860 -0.00019 0.00000 -0.03003 -0.03055 1.81805 A12 1.84666 -0.00057 0.00000 -0.00186 -0.00197 1.84469 A13 1.87041 0.00016 0.00000 0.00115 0.00109 1.87149 A14 1.91958 -0.00007 0.00000 -0.00305 -0.00300 1.91659 A15 1.91119 -0.00001 0.00000 0.00064 0.00062 1.91182 A16 1.91456 0.00021 0.00000 0.00302 0.00309 1.91765 A17 1.91532 -0.00017 0.00000 -0.00164 -0.00168 1.91364 A18 1.93178 -0.00011 0.00000 -0.00009 -0.00010 1.93168 A19 2.06534 0.00029 0.00000 0.00156 0.00135 2.06669 A20 2.10062 -0.00018 0.00000 -0.00193 -0.00187 2.09876 A21 2.09076 -0.00010 0.00000 -0.00028 -0.00017 2.09059 A22 2.07828 0.00000 0.00000 -0.00127 -0.00122 2.07706 A23 2.09529 -0.00018 0.00000 0.00285 0.00285 2.09815 A24 2.02762 0.00008 0.00000 -0.00351 -0.00352 2.02410 A25 2.12379 -0.00008 0.00000 0.00884 0.00872 2.13252 A26 1.44116 0.00043 0.00000 0.02049 0.02095 1.46211 A27 1.45471 -0.00019 0.00000 -0.00545 -0.00607 1.44864 A28 2.07722 -0.00015 0.00000 -0.00143 -0.00165 2.07557 A29 2.12142 0.00017 0.00000 -0.01018 -0.00992 2.11151 A30 2.02121 -0.00010 0.00000 0.00327 0.00299 2.02420 A31 2.07045 -0.00021 0.00000 0.00118 0.00065 2.07111 A32 2.09017 0.00008 0.00000 -0.00079 -0.00058 2.08960 A33 2.09333 0.00010 0.00000 0.00098 0.00127 2.09461 A34 1.91054 0.00048 0.00000 0.01260 0.01214 1.92268 A35 1.89972 -0.00024 0.00000 -0.01077 -0.01038 1.88934 A36 1.96825 -0.00010 0.00000 0.00044 -0.00033 1.96792 A37 1.83695 0.00006 0.00000 0.00053 0.00040 1.83735 A38 1.93232 -0.00026 0.00000 0.00121 0.00203 1.93435 A39 1.91120 0.00007 0.00000 -0.00429 -0.00421 1.90700 A40 1.84030 -0.00064 0.00000 -0.04318 -0.04391 1.79639 A41 1.96618 -0.00012 0.00000 0.00391 0.00324 1.96942 A42 1.92237 0.00020 0.00000 0.00500 0.00536 1.92773 A43 1.88436 0.00009 0.00000 -0.00332 -0.00319 1.88117 A44 1.93157 -0.00005 0.00000 0.00353 0.00344 1.93501 A45 1.90860 -0.00005 0.00000 -0.00356 -0.00324 1.90536 A46 1.84622 -0.00006 0.00000 -0.00651 -0.00657 1.83965 A47 1.73288 -0.00055 0.00000 0.00769 0.00744 1.74032 D1 -2.61816 -0.00009 0.00000 0.02244 0.02249 -2.59568 D2 -0.03933 0.00018 0.00000 0.02772 0.02780 -0.01153 D3 -0.03360 0.00024 0.00000 0.04820 0.04825 0.01465 D4 2.54522 0.00050 0.00000 0.05348 0.05356 2.59879 D5 0.23232 -0.00017 0.00000 -0.02255 -0.02253 0.20980 D6 -2.42920 -0.00016 0.00000 -0.03479 -0.03526 -2.46446 D7 1.90695 0.00041 0.00000 0.00462 0.00387 1.91081 D8 1.18648 0.00040 0.00000 0.04844 0.04911 1.23558 D9 -1.82529 0.00071 0.00000 0.02907 0.02835 -1.79693 D10 -2.54575 0.00069 0.00000 0.07288 0.07359 -2.47216 D11 -1.35660 -0.00041 0.00000 0.03658 0.03712 -1.31948 D12 2.38128 -0.00074 0.00000 0.03303 0.03349 2.41477 D13 -0.16987 -0.00016 0.00000 -0.02192 -0.02193 -0.19180 D14 2.47986 -0.00012 0.00000 -0.01905 -0.01892 2.46094 D15 -0.33628 0.00002 0.00000 0.00933 0.00920 -0.32708 D16 1.74395 0.00032 0.00000 0.01194 0.01188 1.75583 D17 -2.41279 0.00013 0.00000 0.01028 0.01024 -2.40255 D18 0.20846 -0.00024 0.00000 -0.06686 -0.06714 0.14132 D19 2.29637 -0.00015 0.00000 -0.05376 -0.05356 2.24281 D20 -1.94118 -0.00030 0.00000 -0.05333 -0.05341 -1.99458 D21 2.40331 0.00007 0.00000 0.01492 0.01420 2.41750 D22 -1.79197 0.00016 0.00000 0.02802 0.02778 -1.76419 D23 0.25367 0.00001 0.00000 0.02844 0.02793 0.28160 D24 0.49604 -0.00040 0.00000 -0.09335 -0.09327 0.40278 D25 -0.36436 0.00001 0.00000 -0.03746 -0.03656 -0.40092 D26 -0.22596 0.00039 0.00000 -0.06651 -0.06620 -0.29215 D27 0.31229 0.00000 0.00000 0.00789 0.00797 0.32026 D28 -1.77118 -0.00012 0.00000 0.00919 0.00921 -1.76197 D29 2.38612 -0.00001 0.00000 0.00842 0.00842 2.39455 D30 2.98885 0.00018 0.00000 0.00689 0.00677 2.99562 D31 -0.59264 -0.00004 0.00000 0.00110 0.00111 -0.59153 D32 0.09285 0.00013 0.00000 0.00988 0.00989 0.10274 D33 2.79454 -0.00010 0.00000 0.00408 0.00423 2.79878 D34 -0.02120 -0.00012 0.00000 0.01138 0.01160 -0.00959 D35 -2.90538 -0.00005 0.00000 0.00531 0.00553 -2.89985 D36 2.87624 -0.00008 0.00000 0.00817 0.00825 2.88448 D37 -0.00795 0.00000 0.00000 0.00210 0.00217 -0.00578 D38 0.64200 0.00008 0.00000 -0.04240 -0.04249 0.59951 D39 2.80781 0.00008 0.00000 -0.03120 -0.03152 2.77629 D40 -1.46732 0.00016 0.00000 -0.03814 -0.03829 -1.50561 D41 -2.92720 -0.00016 0.00000 -0.04755 -0.04749 -2.97470 D42 -0.76140 -0.00015 0.00000 -0.03635 -0.03652 -0.79792 D43 1.24666 -0.00008 0.00000 -0.04329 -0.04329 1.20337 D44 -1.23489 0.00046 0.00000 0.02563 0.02621 -1.20868 D45 1.64882 0.00038 0.00000 0.03145 0.03202 1.68084 D46 -2.97515 0.00003 0.00000 -0.00694 -0.00701 -2.98216 D47 -0.09144 -0.00005 0.00000 -0.00112 -0.00120 -0.09264 D48 0.55694 0.00026 0.00000 0.01693 0.01667 0.57361 D49 -2.84254 0.00018 0.00000 0.02275 0.02249 -2.82005 D50 -0.45606 -0.00025 0.00000 -0.06301 -0.06367 -0.51974 D51 -2.45525 -0.00044 0.00000 -0.06454 -0.06493 -2.52018 D52 1.70337 -0.00030 0.00000 -0.05179 -0.05217 1.65120 D53 -2.60793 -0.00007 0.00000 -0.06737 -0.06764 -2.67557 D54 1.67607 -0.00027 0.00000 -0.06890 -0.06889 1.60718 D55 -0.44849 -0.00012 0.00000 -0.05616 -0.05614 -0.50463 D56 0.91240 0.00016 0.00000 -0.04335 -0.04374 0.86866 D57 -1.08679 -0.00003 0.00000 -0.04488 -0.04500 -1.13178 D58 3.07184 0.00011 0.00000 -0.03214 -0.03224 3.03960 D59 0.52451 0.00007 0.00000 0.05859 0.05787 0.58238 D60 2.56372 0.00005 0.00000 0.05241 0.05185 2.61557 D61 -1.65591 0.00004 0.00000 0.04826 0.04814 -1.60777 D62 -0.12582 -0.00015 0.00000 0.06429 0.06440 -0.06141 D63 -2.28654 -0.00030 0.00000 0.05221 0.05232 -2.23421 D64 1.96957 -0.00016 0.00000 0.06019 0.06024 2.02982 D65 2.02153 0.00020 0.00000 0.08195 0.08158 2.10310 D66 -0.13919 0.00006 0.00000 0.06987 0.06950 -0.06970 D67 -2.16626 0.00020 0.00000 0.07785 0.07742 -2.08885 D68 -2.24387 0.00017 0.00000 0.08076 0.08074 -2.16312 D69 1.87860 0.00003 0.00000 0.06868 0.06866 1.94726 D70 -0.14848 0.00016 0.00000 0.07666 0.07658 -0.07189 D71 -0.68610 0.00032 0.00000 0.03797 0.03778 -0.64831 D72 1.49959 0.00028 0.00000 0.04913 0.04838 1.54797 D73 -2.71815 0.00016 0.00000 0.04297 0.04251 -2.67564 Item Value Threshold Converged? Maximum Force 0.001631 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.170311 0.001800 NO RMS Displacement 0.037616 0.001200 NO Predicted change in Energy=-2.700840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759359 0.739762 -0.783528 2 6 0 0.704034 -0.637227 -0.907891 3 8 0 1.810542 1.075967 0.064667 4 1 0 0.473492 1.478096 -1.520132 5 1 0 0.376914 -1.204535 -1.768358 6 8 0 1.731312 -1.199564 -0.150638 7 6 0 2.567062 -0.115765 0.227767 8 1 0 3.459352 -0.084764 -0.422649 9 1 0 2.857220 -0.224071 1.276330 10 6 0 -0.845400 -0.792105 1.453919 11 6 0 -1.155860 -1.351156 0.227879 12 6 0 -1.095349 1.372449 0.440060 13 6 0 -0.820359 0.614686 1.563464 14 1 0 -0.406248 -1.402681 2.238748 15 1 0 -1.044734 -2.426070 0.094377 16 1 0 -0.931727 2.448408 0.477572 17 1 0 -0.366583 1.079474 2.435148 18 6 0 -2.075959 0.886412 -0.607642 19 1 0 -1.831014 1.321435 -1.586298 20 1 0 -3.070617 1.279888 -0.356804 21 6 0 -2.144675 -0.666833 -0.693680 22 1 0 -2.004594 -1.007791 -1.727765 23 1 0 -3.152946 -0.999627 -0.410668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383701 0.000000 3 O 1.391925 2.259483 0.000000 4 H 1.081407 2.214177 2.112107 0.000000 5 H 2.212792 1.081318 3.258214 2.695821 0.000000 6 O 2.259697 1.394616 2.287067 3.259982 2.109842 7 C 2.241079 2.243327 1.420967 3.158888 3.157005 8 H 2.846057 2.851745 2.074452 3.544341 3.544889 9 H 3.094028 3.094791 2.062465 4.049658 4.047635 10 C 3.150878 2.828936 3.531818 3.967148 3.470910 11 C 3.010472 2.293223 3.836288 3.703376 2.521083 12 C 2.310281 3.015551 2.944999 2.512922 3.699394 13 C 2.831876 3.162066 3.062811 3.453707 3.980461 14 H 3.883665 3.423446 3.972968 4.816845 4.087726 15 H 3.748061 2.694938 4.518600 4.489338 2.642539 16 H 2.714704 3.757176 3.094208 2.628112 4.483385 17 H 3.426809 3.907582 3.218550 4.063110 4.841379 18 C 2.844550 3.184334 3.948774 2.771719 3.425771 19 H 2.773592 3.274609 4.005854 2.310772 3.359854 20 H 3.891342 4.269311 4.903563 3.735416 4.477758 21 C 3.228002 2.856905 4.388187 3.484041 2.793290 22 H 3.403669 2.854150 4.702140 3.516199 2.389966 23 H 4.297747 3.905747 5.400948 4.530020 3.787509 6 7 8 9 10 6 O 0.000000 7 C 1.419962 0.000000 8 H 2.074341 1.104619 0.000000 9 H 2.062885 1.093346 1.807899 0.000000 10 C 3.062690 3.688601 4.748970 3.750145 0.000000 11 C 2.915822 3.922542 4.829815 4.298183 1.382786 12 C 3.867064 3.958926 4.859324 4.344079 2.403264 13 C 3.569408 3.713794 4.769675 3.782928 1.411272 14 H 3.212411 3.813235 4.874710 3.600776 1.087021 15 H 3.044796 4.289566 5.102530 4.633687 2.134930 16 H 4.560058 4.344987 5.148683 4.704921 3.385503 17 H 4.035030 3.861009 4.915306 3.665378 2.166768 18 C 4.365256 4.822852 5.622906 5.396182 2.929459 19 H 4.594205 4.969853 5.596378 5.706379 3.831632 20 H 5.408207 5.837207 6.671364 6.329950 3.538850 21 C 3.949933 4.832515 5.640689 5.394065 2.513164 22 H 4.059692 5.051718 5.692979 5.768539 3.393135 23 H 4.895259 5.822997 6.675298 6.290433 2.973973 11 12 13 14 15 11 C 0.000000 12 C 2.732527 0.000000 13 C 2.400183 1.382701 0.000000 14 H 2.146664 3.378089 2.167317 0.000000 15 H 1.088858 3.814551 3.384487 2.460348 0.000000 16 H 3.814350 1.088975 2.134034 4.267172 4.890822 17 H 3.376826 2.144134 1.087094 2.490229 4.269418 18 C 2.559568 1.515093 2.522710 4.016195 3.539603 19 H 3.299972 2.156370 3.382590 4.907315 4.181710 20 H 3.306136 2.131958 3.032092 4.586058 4.247574 21 C 1.515033 2.558344 2.913898 3.487511 2.219418 22 H 2.159350 3.345405 3.855779 4.294633 2.500609 23 H 2.125951 3.253335 3.456033 3.837474 2.595065 16 17 18 19 20 16 H 0.000000 17 H 2.454684 0.000000 18 C 2.219637 3.495398 0.000000 19 H 2.517607 4.286622 1.098640 0.000000 20 H 2.576135 3.891910 1.098676 1.746425 0.000000 21 C 3.542288 4.000096 1.557143 2.201900 2.181875 22 H 4.237909 4.936558 2.201766 2.339966 2.872180 23 H 4.196633 4.492788 2.180790 2.918380 2.281637 21 22 23 21 C 0.000000 22 H 1.097819 0.000000 23 H 1.098844 1.747434 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 0.761513 0.697558 -0.886424 2 6 0 0.754398 -0.686116 -0.891243 3 8 0 1.795791 1.142235 -0.067897 4 1 0 0.454411 1.359049 -1.684897 5 1 0 0.451781 -1.336727 -1.700178 6 8 0 1.796276 -1.144764 -0.085583 7 6 0 2.592053 -0.003858 0.199658 8 1 0 3.486310 0.001871 -0.448768 9 1 0 2.879998 -0.010949 1.254382 10 6 0 -0.801749 -0.690146 1.471228 11 6 0 -1.085990 -1.363555 0.297421 12 6 0 -1.120619 1.368645 0.273154 13 6 0 -0.825846 0.720864 1.458629 14 1 0 -0.346126 -1.214928 2.307067 15 1 0 -0.937124 -2.441460 0.257761 16 1 0 -0.994413 2.448864 0.217781 17 1 0 -0.393175 1.274783 2.287931 18 6 0 -2.078100 0.760001 -0.730982 19 1 0 -1.842921 1.117072 -1.743011 20 1 0 -3.087103 1.138796 -0.517638 21 6 0 -2.092731 -0.796315 -0.682393 22 1 0 -1.935284 -1.220293 -1.682723 23 1 0 -3.090467 -1.138322 -0.374152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9563739 0.9983008 0.9263917 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1164083046 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.014868 -0.001378 0.002293 Ang= -1.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490546082 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680226 -0.000213910 -0.000255481 2 6 0.000385310 0.000135067 0.000346795 3 8 0.000033436 -0.000129925 -0.000164023 4 1 0.000326260 -0.000048751 0.000036125 5 1 -0.000271463 0.000107734 -0.000170128 6 8 0.000137587 0.000099151 0.000050382 7 6 -0.000118575 -0.000021098 -0.000176778 8 1 0.000096232 -0.000010854 0.000112032 9 1 -0.000070261 -0.000007557 0.000006100 10 6 0.000114059 -0.000052871 -0.000002643 11 6 -0.000537142 -0.000248891 0.000020406 12 6 -0.000174711 -0.000159343 0.000173717 13 6 0.000051439 0.000306739 -0.000043277 14 1 0.000018251 0.000011748 -0.000010265 15 1 0.000174855 -0.000012034 -0.000067467 16 1 -0.000064093 0.000009697 -0.000123852 17 1 -0.000040274 0.000026991 0.000018359 18 6 0.000312958 0.000073085 0.000015462 19 1 -0.000000094 0.000327966 0.000152499 20 1 0.000009878 -0.000071664 0.000026318 21 6 -0.000015001 0.000030036 0.000194972 22 1 0.000301771 -0.000141083 -0.000043376 23 1 0.000009804 -0.000010232 -0.000095878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680226 RMS 0.000180383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234465 RMS 0.000074958 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 9 10 11 12 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03692 0.00056 0.00320 0.00448 0.00630 Eigenvalues --- 0.00938 0.01054 0.01261 0.01367 0.01689 Eigenvalues --- 0.01813 0.02087 0.02310 0.02580 0.03170 Eigenvalues --- 0.03200 0.03401 0.03910 0.03998 0.04567 Eigenvalues --- 0.05725 0.06464 0.06655 0.07124 0.07468 Eigenvalues --- 0.07898 0.08028 0.09797 0.10482 0.10690 Eigenvalues --- 0.10900 0.11197 0.12198 0.12601 0.14031 Eigenvalues --- 0.16077 0.18022 0.19094 0.22381 0.23629 Eigenvalues --- 0.23813 0.24462 0.26052 0.26634 0.27584 Eigenvalues --- 0.28750 0.29402 0.29988 0.31114 0.32661 Eigenvalues --- 0.33131 0.34055 0.35152 0.35215 0.35387 Eigenvalues --- 0.35914 0.36224 0.38364 0.39445 0.40715 Eigenvalues --- 0.47752 0.53044 0.55145 Eigenvectors required to have negative eigenvalues: D4 D6 D1 A8 D14 1 -0.30984 0.26994 0.25956 -0.24146 -0.22595 R7 D48 D9 D24 D38 1 -0.19206 0.18372 -0.18299 -0.17486 0.17478 RFO step: Lambda0=5.457689358D-07 Lambda=-8.44530009D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02330272 RMS(Int)= 0.00049361 Iteration 2 RMS(Cart)= 0.00060021 RMS(Int)= 0.00016292 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00016292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61482 -0.00018 0.00000 -0.00040 -0.00062 2.61420 R2 2.63036 -0.00007 0.00000 0.00164 0.00162 2.63197 R3 2.04356 -0.00020 0.00000 0.00000 -0.00010 2.04347 R4 2.04339 0.00014 0.00000 0.00070 0.00057 2.04396 R5 2.63544 0.00003 0.00000 -0.00296 -0.00297 2.63248 R6 2.68524 -0.00008 0.00000 -0.00084 -0.00082 2.68442 R7 4.74873 0.00016 0.00000 0.01450 0.01449 4.76322 R8 4.36673 -0.00013 0.00000 0.05395 0.05400 4.42073 R9 4.51638 -0.00014 0.00000 -0.09402 -0.09402 4.42237 R10 2.68334 -0.00017 0.00000 0.00041 0.00045 2.68378 R11 2.08743 0.00001 0.00000 -0.00018 -0.00018 2.08725 R12 2.06612 -0.00001 0.00000 0.00053 0.00053 2.06665 R13 2.61309 0.00010 0.00000 -0.00016 -0.00006 2.61302 R14 2.66692 0.00019 0.00000 0.00031 0.00043 2.66735 R15 2.05417 -0.00001 0.00000 0.00010 0.00010 2.05427 R16 2.05764 0.00004 0.00000 0.00017 0.00017 2.05781 R17 2.86300 -0.00010 0.00000 -0.00094 -0.00092 2.86208 R18 2.61293 -0.00012 0.00000 -0.00026 -0.00024 2.61268 R19 2.05787 0.00000 0.00000 -0.00003 -0.00003 2.05784 R20 2.86311 -0.00019 0.00000 -0.00094 -0.00111 2.86200 R21 2.05431 0.00001 0.00000 -0.00003 -0.00003 2.05428 R22 2.07613 -0.00001 0.00000 -0.00092 -0.00082 2.07530 R23 2.07620 -0.00003 0.00000 0.00010 0.00010 2.07630 R24 2.94257 0.00018 0.00000 0.00091 0.00098 2.94356 R25 2.07458 0.00010 0.00000 0.00098 0.00107 2.07564 R26 2.07651 -0.00003 0.00000 -0.00029 -0.00029 2.07622 A1 1.90216 -0.00013 0.00000 -0.00100 -0.00103 1.90113 A2 2.22390 0.00023 0.00000 -0.00100 -0.00134 2.22256 A3 2.03733 -0.00012 0.00000 -0.00702 -0.00683 2.03050 A4 2.22146 -0.00017 0.00000 -0.00187 -0.00219 2.21927 A5 1.89970 0.00009 0.00000 0.00207 0.00211 1.90182 A6 2.03015 0.00007 0.00000 0.00125 0.00152 2.03167 A7 1.84361 0.00012 0.00000 0.00484 0.00462 1.84823 A8 1.16473 0.00002 0.00000 -0.01294 -0.01279 1.15193 A9 1.80991 -0.00003 0.00000 0.00291 0.00238 1.81230 A10 0.92338 -0.00006 0.00000 -0.00727 -0.00736 0.91602 A11 1.81805 0.00005 0.00000 -0.00409 -0.00455 1.81350 A12 1.84469 -0.00004 0.00000 0.00334 0.00316 1.84785 A13 1.87149 -0.00004 0.00000 0.00126 0.00116 1.87266 A14 1.91659 0.00006 0.00000 0.00161 0.00162 1.91821 A15 1.91182 -0.00001 0.00000 0.00009 0.00013 1.91194 A16 1.91765 0.00007 0.00000 0.00067 0.00068 1.91833 A17 1.91364 -0.00004 0.00000 -0.00144 -0.00140 1.91224 A18 1.93168 -0.00004 0.00000 -0.00209 -0.00209 1.92959 A19 2.06669 0.00001 0.00000 0.00235 0.00228 2.06896 A20 2.09876 0.00001 0.00000 -0.00201 -0.00200 2.09676 A21 2.09059 -0.00001 0.00000 -0.00043 -0.00036 2.09023 A22 2.07706 0.00002 0.00000 -0.00036 -0.00041 2.07665 A23 2.09815 -0.00006 0.00000 0.00846 0.00826 2.10641 A24 2.02410 0.00009 0.00000 0.00041 0.00044 2.02454 A25 2.13252 0.00001 0.00000 0.00469 0.00483 2.13735 A26 1.46211 0.00000 0.00000 0.00295 0.00303 1.46514 A27 1.44864 -0.00004 0.00000 0.00125 0.00101 1.44965 A28 2.07557 0.00001 0.00000 0.00190 0.00191 2.07748 A29 2.11151 0.00004 0.00000 -0.00447 -0.00449 2.10702 A30 2.02420 -0.00005 0.00000 -0.00119 -0.00121 2.02299 A31 2.07111 0.00000 0.00000 -0.00182 -0.00198 2.06913 A32 2.08960 0.00003 0.00000 0.00068 0.00077 2.09037 A33 2.09461 -0.00002 0.00000 0.00189 0.00197 2.09658 A34 1.92268 -0.00002 0.00000 -0.00043 -0.00070 1.92198 A35 1.88934 0.00000 0.00000 -0.00323 -0.00300 1.88634 A36 1.96792 0.00001 0.00000 0.00208 0.00162 1.96954 A37 1.83735 -0.00003 0.00000 0.00105 0.00093 1.83828 A38 1.93435 0.00005 0.00000 0.00207 0.00267 1.93701 A39 1.90700 -0.00002 0.00000 -0.00178 -0.00176 1.90524 A40 1.79639 0.00005 0.00000 -0.02030 -0.02063 1.77577 A41 1.96942 0.00003 0.00000 0.00013 -0.00039 1.96903 A42 1.92773 -0.00007 0.00000 -0.00518 -0.00519 1.92254 A43 1.88117 -0.00001 0.00000 0.00504 0.00527 1.88643 A44 1.93501 0.00002 0.00000 0.00085 0.00127 1.93628 A45 1.90536 0.00002 0.00000 0.00024 0.00026 1.90563 A46 1.83965 0.00000 0.00000 -0.00094 -0.00108 1.83857 A47 1.74032 0.00006 0.00000 0.03360 0.03366 1.77398 D1 -2.59568 0.00000 0.00000 0.00730 0.00718 -2.58849 D2 -0.01153 0.00003 0.00000 0.01073 0.01071 -0.00082 D3 0.01465 -0.00009 0.00000 -0.01324 -0.01331 0.00134 D4 2.59879 -0.00006 0.00000 -0.00980 -0.00977 2.58902 D5 0.20980 -0.00002 0.00000 -0.02456 -0.02459 0.18521 D6 -2.46446 -0.00007 0.00000 -0.00832 -0.00829 -2.47274 D7 1.91081 0.00009 0.00000 0.01784 0.01765 1.92847 D8 1.23558 0.00012 0.00000 0.04312 0.04307 1.27865 D9 -1.79693 0.00000 0.00000 -0.00235 -0.00249 -1.79943 D10 -2.47216 0.00003 0.00000 0.02294 0.02292 -2.44924 D11 -1.31948 0.00003 0.00000 0.03299 0.03313 -1.28635 D12 2.41477 0.00000 0.00000 0.02923 0.02933 2.44411 D13 -0.19180 -0.00002 0.00000 0.00784 0.00787 -0.18393 D14 2.46094 -0.00008 0.00000 0.00968 0.00960 2.47054 D15 -0.32708 0.00000 0.00000 0.02956 0.02960 -0.29749 D16 1.75583 0.00010 0.00000 0.03201 0.03201 1.78784 D17 -2.40255 0.00008 0.00000 0.03051 0.03053 -2.37201 D18 0.14132 0.00010 0.00000 -0.01665 -0.01682 0.12449 D19 2.24281 0.00011 0.00000 -0.01126 -0.01128 2.23152 D20 -1.99458 0.00007 0.00000 -0.01328 -0.01330 -2.00788 D21 2.41750 0.00008 0.00000 0.01480 0.01452 2.43203 D22 -1.76419 0.00010 0.00000 0.02019 0.02006 -1.74413 D23 0.28160 0.00005 0.00000 0.01817 0.01805 0.29965 D24 0.40278 -0.00004 0.00000 -0.05759 -0.05723 0.34555 D25 -0.40092 -0.00005 0.00000 -0.02477 -0.02454 -0.42546 D26 -0.29215 0.00001 0.00000 -0.04375 -0.04392 -0.33607 D27 0.32026 -0.00002 0.00000 -0.02332 -0.02336 0.29690 D28 -1.76197 -0.00011 0.00000 -0.02638 -0.02637 -1.78834 D29 2.39455 -0.00008 0.00000 -0.02328 -0.02331 2.37124 D30 2.99562 -0.00008 0.00000 -0.00968 -0.00957 2.98605 D31 -0.59153 0.00007 0.00000 0.01172 0.01193 -0.57959 D32 0.10274 -0.00008 0.00000 -0.00921 -0.00916 0.09358 D33 2.79878 0.00008 0.00000 0.01220 0.01234 2.81112 D34 -0.00959 -0.00001 0.00000 0.00845 0.00854 -0.00105 D35 -2.89985 -0.00002 0.00000 0.00488 0.00486 -2.89499 D36 2.88448 -0.00001 0.00000 0.00775 0.00790 2.89238 D37 -0.00578 -0.00003 0.00000 0.00418 0.00421 -0.00156 D38 0.59951 -0.00007 0.00000 -0.04755 -0.04770 0.55181 D39 2.77629 -0.00008 0.00000 -0.05033 -0.05029 2.72599 D40 -1.50561 -0.00011 0.00000 -0.05135 -0.05138 -1.55699 D41 -2.97470 0.00007 0.00000 -0.02704 -0.02709 -3.00179 D42 -0.79792 0.00006 0.00000 -0.02982 -0.02969 -0.82760 D43 1.20337 0.00003 0.00000 -0.03084 -0.03077 1.17260 D44 -1.20868 0.00000 0.00000 0.00376 0.00382 -1.20486 D45 1.68084 0.00002 0.00000 0.00716 0.00733 1.68817 D46 -2.98216 -0.00002 0.00000 -0.00497 -0.00517 -2.98733 D47 -0.09264 0.00000 0.00000 -0.00157 -0.00166 -0.09430 D48 0.57361 -0.00001 0.00000 0.00557 0.00535 0.57897 D49 -2.82005 0.00001 0.00000 0.00897 0.00887 -2.81118 D50 -0.51974 -0.00006 0.00000 -0.04004 -0.04024 -0.55998 D51 -2.52018 -0.00001 0.00000 -0.03927 -0.03932 -2.55950 D52 1.65120 0.00000 0.00000 -0.03613 -0.03609 1.61511 D53 -2.67557 -0.00006 0.00000 -0.04531 -0.04551 -2.72108 D54 1.60718 -0.00002 0.00000 -0.04454 -0.04459 1.56259 D55 -0.50463 0.00000 0.00000 -0.04140 -0.04136 -0.54598 D56 0.86866 -0.00007 0.00000 -0.03580 -0.03604 0.83262 D57 -1.13178 -0.00002 0.00000 -0.03503 -0.03511 -1.16690 D58 3.03960 -0.00001 0.00000 -0.03189 -0.03188 3.00772 D59 0.58238 0.00012 0.00000 0.03699 0.03669 0.61907 D60 2.61557 0.00009 0.00000 0.03357 0.03334 2.64892 D61 -1.60777 0.00008 0.00000 0.03312 0.03316 -1.57461 D62 -0.06141 0.00000 0.00000 0.05749 0.05751 -0.00390 D63 -2.23421 0.00005 0.00000 0.06357 0.06366 -2.17055 D64 2.02982 0.00003 0.00000 0.06409 0.06409 2.09391 D65 2.10310 0.00002 0.00000 0.06005 0.05985 2.16296 D66 -0.06970 0.00007 0.00000 0.06613 0.06601 -0.00369 D67 -2.08885 0.00005 0.00000 0.06665 0.06643 -2.02242 D68 -2.16312 0.00001 0.00000 0.06145 0.06146 -2.10166 D69 1.94726 0.00006 0.00000 0.06754 0.06761 2.01487 D70 -0.07189 0.00003 0.00000 0.06805 0.06804 -0.00385 D71 -0.64831 -0.00009 0.00000 0.02672 0.02699 -0.62132 D72 1.54797 -0.00008 0.00000 0.02368 0.02360 1.57157 D73 -2.67564 -0.00005 0.00000 0.02385 0.02394 -2.65170 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.107198 0.001800 NO RMS Displacement 0.023246 0.001200 NO Predicted change in Energy=-4.605736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749636 0.728476 -0.798797 2 6 0 0.703493 -0.650051 -0.904913 3 8 0 1.810115 1.082382 0.031849 4 1 0 0.464422 1.453959 -1.548234 5 1 0 0.374845 -1.228994 -1.757390 6 8 0 1.734409 -1.197438 -0.144545 7 6 0 2.562477 -0.106137 0.230057 8 1 0 3.468529 -0.087342 -0.401360 9 1 0 2.832116 -0.196660 1.286047 10 6 0 -0.850156 -0.792013 1.456660 11 6 0 -1.167157 -1.352033 0.232775 12 6 0 -1.082493 1.371788 0.440151 13 6 0 -0.807102 0.614756 1.563790 14 1 0 -0.418408 -1.406503 2.242613 15 1 0 -1.060430 -2.427718 0.101191 16 1 0 -0.911283 2.446727 0.472185 17 1 0 -0.343762 1.075993 2.432303 18 6 0 -2.083179 0.891500 -0.590225 19 1 0 -1.872650 1.352098 -1.564688 20 1 0 -3.075597 1.264073 -0.301253 21 6 0 -2.133770 -0.661004 -0.706366 22 1 0 -1.952389 -0.983416 -1.740579 23 1 0 -3.148445 -1.008056 -0.467395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383375 0.000000 3 O 1.392780 2.259084 0.000000 4 H 1.081355 2.213114 2.108464 0.000000 5 H 2.211573 1.081619 3.256353 2.692583 0.000000 6 O 2.259859 1.393047 2.287886 3.257778 2.109663 7 C 2.245330 2.244955 1.420532 3.161970 3.161722 8 H 2.866338 2.866293 2.075153 3.565892 3.565539 9 H 3.088555 3.088188 2.062389 4.045203 4.045541 10 C 3.155678 2.830372 3.552531 3.975159 3.467231 11 C 3.011105 2.299227 3.851090 3.702382 2.520648 12 C 2.303376 3.014428 2.935583 2.520590 3.703659 13 C 2.831639 3.158501 3.068443 3.464928 3.978272 14 H 3.895206 3.426048 4.006038 4.830337 4.081762 15 H 3.748050 2.698846 4.534935 4.484774 2.636528 16 H 2.706739 3.754189 3.075930 2.638228 4.487322 17 H 3.428745 3.900383 3.225121 4.079301 4.835585 18 C 2.845158 3.200148 3.947297 2.779283 3.449732 19 H 2.802121 3.328726 4.022989 2.339349 3.427886 20 H 3.894461 4.278995 4.900424 3.758025 4.499030 21 C 3.202066 2.844222 4.374766 3.454332 2.778562 22 H 3.334436 2.804135 4.643862 3.437843 2.340215 23 H 4.280235 3.893201 5.404303 4.503614 3.758520 6 7 8 9 10 6 O 0.000000 7 C 1.420198 0.000000 8 H 2.074955 1.104523 0.000000 9 H 2.062307 1.093625 1.806741 0.000000 10 C 3.067279 3.690670 4.753928 3.733990 0.000000 11 C 2.930078 3.932230 4.846767 4.294002 1.382753 12 C 3.857166 3.938808 4.852731 4.301132 2.401938 13 C 3.558332 3.694941 4.757706 3.738909 1.411499 14 H 3.221312 3.824527 4.882525 3.597866 1.087073 15 H 3.063511 4.304858 5.122634 4.640411 2.134723 16 H 4.545325 4.317725 5.134914 4.654343 3.385612 17 H 4.015897 3.833216 4.890456 3.608289 2.167432 18 C 4.374502 4.821853 5.640502 5.372580 2.923063 19 H 4.639808 5.001791 5.652744 5.714908 3.843338 20 H 5.405530 5.826461 6.682958 6.289224 3.502904 21 C 3.945403 4.820736 5.639846 5.370786 2.518632 22 H 4.023134 5.003702 5.655334 5.715849 3.387313 23 H 4.897179 5.823618 6.681049 6.284905 3.005128 11 12 13 14 15 11 C 0.000000 12 C 2.733015 0.000000 13 C 2.401978 1.382571 0.000000 14 H 2.145470 3.377689 2.167342 0.000000 15 H 1.088947 3.814660 3.385265 2.457796 0.000000 16 H 3.814887 1.088960 2.135082 4.269043 4.890818 17 H 3.378048 2.145201 1.087078 2.490852 4.268921 18 C 2.559270 1.514504 2.518877 4.009645 3.541368 19 H 3.322788 2.155021 3.386214 4.921407 4.209735 20 H 3.281972 2.129260 3.007669 4.545755 4.225185 21 C 1.514545 2.559673 2.922536 3.492093 2.219344 22 H 2.155596 3.325551 3.845087 4.289280 2.504739 23 H 2.129333 3.279551 3.498731 3.867299 2.588153 16 17 18 19 20 16 H 0.000000 17 H 2.458263 0.000000 18 C 2.218284 3.492174 0.000000 19 H 2.504254 4.288318 1.098204 0.000000 20 H 2.584788 3.869189 1.098731 1.746739 0.000000 21 C 3.541390 4.009056 1.557664 2.203969 2.181073 22 H 4.212613 4.923595 2.203573 2.343485 2.895594 23 H 4.221757 4.540678 2.181328 2.898626 2.279360 21 22 23 21 C 0.000000 22 H 1.098383 0.000000 23 H 1.098690 1.747042 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 0.754749 0.690565 -0.891598 2 6 0 0.755348 -0.692807 -0.888763 3 8 0 1.796523 1.144423 -0.086268 4 1 0 0.451224 1.344722 -1.697377 5 1 0 0.452638 -1.347859 -1.694476 6 8 0 1.798126 -1.143459 -0.082471 7 6 0 2.586525 0.001314 0.208874 8 1 0 3.496211 0.000939 -0.417578 9 1 0 2.851014 0.003395 1.270032 10 6 0 -0.810576 -0.700787 1.468953 11 6 0 -1.099460 -1.365840 0.291559 12 6 0 -1.107131 1.367153 0.283633 13 6 0 -0.815210 0.710698 1.464883 14 1 0 -0.364575 -1.236532 2.303092 15 1 0 -0.955972 -2.444324 0.245849 16 1 0 -0.972065 2.446447 0.231535 17 1 0 -0.374089 1.254293 2.296541 18 6 0 -2.083424 0.773670 -0.710527 19 1 0 -1.880968 1.162951 -1.717266 20 1 0 -3.089863 1.134086 -0.456775 21 6 0 -2.081400 -0.783979 -0.703970 22 1 0 -1.881544 -1.180518 -1.708589 23 1 0 -3.085737 -1.145231 -0.443350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530399 0.9992248 0.9276610 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1615237752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002613 0.000168 0.000676 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583866 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445415 0.000123700 0.000080664 2 6 0.000011545 -0.000072469 -0.000219142 3 8 -0.000025584 0.000109262 0.000133597 4 1 -0.000191127 -0.000106265 -0.000062398 5 1 -0.000104341 -0.000000915 0.000160803 6 8 -0.000149645 -0.000067749 -0.000082615 7 6 0.000039605 0.000097665 0.000100416 8 1 -0.000019765 0.000017361 -0.000032316 9 1 0.000021606 -0.000003632 0.000006475 10 6 -0.000111129 0.000075225 0.000091484 11 6 0.000282090 -0.000071712 -0.000129782 12 6 0.000048637 0.000028278 -0.000150730 13 6 -0.000036978 -0.000092261 0.000087251 14 1 -0.000013880 -0.000003822 -0.000002197 15 1 -0.000124020 0.000015542 0.000007646 16 1 0.000049983 -0.000028123 0.000038072 17 1 0.000027887 -0.000010994 -0.000005721 18 6 -0.000082616 -0.000036876 0.000066580 19 1 -0.000039533 0.000001757 -0.000093581 20 1 0.000006875 0.000033619 0.000007933 21 6 0.000023889 0.000024349 -0.000078056 22 1 -0.000052164 -0.000010705 0.000059393 23 1 -0.000006750 -0.000021234 0.000016224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445415 RMS 0.000099361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165605 RMS 0.000043376 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 6 8 9 10 11 14 15 16 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 --- -0.03524 0.00047 0.00259 0.00437 0.00620 Eigenvalues --- 0.00921 0.01035 0.01259 0.01368 0.01682 Eigenvalues --- 0.01804 0.02078 0.02311 0.02576 0.03170 Eigenvalues --- 0.03207 0.03396 0.03910 0.03994 0.04580 Eigenvalues --- 0.05718 0.06463 0.06651 0.07104 0.07470 Eigenvalues --- 0.07900 0.08034 0.09814 0.10489 0.10743 Eigenvalues --- 0.10895 0.11198 0.12204 0.12608 0.14017 Eigenvalues --- 0.16089 0.18073 0.19100 0.22329 0.23646 Eigenvalues --- 0.23833 0.24460 0.26052 0.26669 0.27567 Eigenvalues --- 0.28746 0.29421 0.29989 0.31146 0.32661 Eigenvalues --- 0.33214 0.34056 0.35165 0.35258 0.35391 Eigenvalues --- 0.35914 0.36248 0.38390 0.39459 0.40709 Eigenvalues --- 0.47775 0.53067 0.55152 Eigenvectors required to have negative eigenvalues: D4 D6 D1 D14 A8 1 0.30337 -0.28018 -0.26000 0.24443 0.23321 R7 D48 D9 D38 D33 1 0.20001 -0.18088 0.17676 -0.17177 0.16857 RFO step: Lambda0=2.124145512D-09 Lambda=-6.40602557D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00347253 RMS(Int)= 0.00000855 Iteration 2 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61420 0.00005 0.00000 -0.00004 -0.00003 2.61417 R2 2.63197 0.00005 0.00000 -0.00018 -0.00018 2.63180 R3 2.04347 0.00002 0.00000 -0.00009 -0.00008 2.04338 R4 2.04396 -0.00007 0.00000 -0.00036 -0.00036 2.04361 R5 2.63248 -0.00008 0.00000 -0.00028 -0.00028 2.63220 R6 2.68442 -0.00001 0.00000 0.00015 0.00015 2.68457 R7 4.76322 -0.00004 0.00000 -0.00385 -0.00386 4.75937 R8 4.42073 0.00005 0.00000 0.00452 0.00452 4.42525 R9 4.42237 -0.00001 0.00000 -0.00458 -0.00459 4.41778 R10 2.68378 0.00017 0.00000 0.00067 0.00067 2.68446 R11 2.08725 0.00000 0.00000 0.00003 0.00003 2.08727 R12 2.06665 0.00001 0.00000 -0.00013 -0.00013 2.06652 R13 2.61302 0.00008 0.00000 0.00023 0.00023 2.61325 R14 2.66735 -0.00003 0.00000 -0.00012 -0.00012 2.66723 R15 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05426 R16 2.05781 -0.00003 0.00000 -0.00004 -0.00004 2.05777 R17 2.86208 0.00002 0.00000 0.00022 0.00022 2.86230 R18 2.61268 0.00010 0.00000 0.00023 0.00023 2.61291 R19 2.05784 -0.00002 0.00000 -0.00009 -0.00009 2.05774 R20 2.86200 0.00003 0.00000 0.00018 0.00018 2.86218 R21 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R22 2.07530 0.00008 0.00000 0.00019 0.00019 2.07550 R23 2.07630 0.00001 0.00000 0.00001 0.00001 2.07631 R24 2.94356 -0.00001 0.00000 0.00001 0.00001 2.94357 R25 2.07564 -0.00009 0.00000 0.00006 0.00006 2.07571 R26 2.07622 0.00002 0.00000 0.00006 0.00006 2.07628 A1 1.90113 0.00012 0.00000 0.00078 0.00077 1.90190 A2 2.22256 -0.00011 0.00000 -0.00136 -0.00136 2.22120 A3 2.03050 0.00003 0.00000 0.00240 0.00240 2.03291 A4 2.21927 0.00008 0.00000 0.00125 0.00125 2.22052 A5 1.90182 -0.00007 0.00000 -0.00048 -0.00049 1.90133 A6 2.03167 0.00002 0.00000 0.00149 0.00149 2.03316 A7 1.84823 -0.00010 0.00000 -0.00129 -0.00129 1.84693 A8 1.15193 -0.00004 0.00000 0.00054 0.00055 1.15248 A9 1.81230 0.00003 0.00000 0.00445 0.00444 1.81674 A10 0.91602 0.00002 0.00000 0.00055 0.00055 0.91656 A11 1.81350 0.00006 0.00000 0.00214 0.00213 1.81563 A12 1.84785 0.00003 0.00000 -0.00069 -0.00070 1.84715 A13 1.87266 0.00002 0.00000 -0.00007 -0.00008 1.87258 A14 1.91821 -0.00003 0.00000 -0.00029 -0.00029 1.91791 A15 1.91194 0.00001 0.00000 0.00017 0.00017 1.91211 A16 1.91833 -0.00001 0.00000 -0.00031 -0.00031 1.91802 A17 1.91224 0.00001 0.00000 -0.00002 -0.00002 1.91222 A18 1.92959 0.00001 0.00000 0.00051 0.00051 1.93010 A19 2.06896 0.00002 0.00000 -0.00013 -0.00013 2.06883 A20 2.09676 -0.00002 0.00000 -0.00014 -0.00014 2.09662 A21 2.09023 0.00000 0.00000 0.00005 0.00005 2.09028 A22 2.07665 0.00007 0.00000 0.00028 0.00028 2.07693 A23 2.10641 -0.00005 0.00000 -0.00041 -0.00041 2.10600 A24 2.02454 -0.00005 0.00000 -0.00114 -0.00114 2.02340 A25 2.13735 0.00003 0.00000 0.00221 0.00221 2.13955 A26 1.46514 -0.00002 0.00000 -0.00023 -0.00023 1.46491 A27 1.44965 0.00002 0.00000 0.00008 0.00008 1.44972 A28 2.07748 0.00000 0.00000 -0.00045 -0.00045 2.07703 A29 2.10702 -0.00003 0.00000 -0.00113 -0.00113 2.10589 A30 2.02299 0.00002 0.00000 0.00083 0.00083 2.02382 A31 2.06913 0.00000 0.00000 -0.00016 -0.00017 2.06896 A32 2.09037 -0.00001 0.00000 -0.00017 -0.00017 2.09020 A33 2.09658 0.00002 0.00000 0.00017 0.00017 2.09675 A34 1.92198 0.00001 0.00000 0.00123 0.00123 1.92321 A35 1.88634 -0.00001 0.00000 -0.00058 -0.00058 1.88576 A36 1.96954 0.00000 0.00000 -0.00046 -0.00047 1.96907 A37 1.83828 0.00000 0.00000 -0.00011 -0.00011 1.83817 A38 1.93701 -0.00001 0.00000 -0.00036 -0.00035 1.93666 A39 1.90524 0.00001 0.00000 0.00029 0.00029 1.90553 A40 1.77577 -0.00003 0.00000 -0.00423 -0.00423 1.77154 A41 1.96903 0.00003 0.00000 0.00019 0.00019 1.96921 A42 1.92254 -0.00002 0.00000 0.00018 0.00019 1.92273 A43 1.88643 -0.00003 0.00000 -0.00050 -0.00050 1.88594 A44 1.93628 0.00001 0.00000 0.00048 0.00048 1.93676 A45 1.90563 0.00000 0.00000 -0.00004 -0.00004 1.90559 A46 1.83857 0.00000 0.00000 -0.00039 -0.00039 1.83818 A47 1.77398 -0.00006 0.00000 -0.00020 -0.00021 1.77377 D1 -2.58849 -0.00009 0.00000 -0.00419 -0.00419 -2.59268 D2 -0.00082 -0.00003 0.00000 0.00058 0.00058 -0.00024 D3 0.00134 0.00000 0.00000 0.00027 0.00027 0.00161 D4 2.58902 0.00006 0.00000 0.00504 0.00504 2.59405 D5 0.18521 0.00003 0.00000 0.00255 0.00255 0.18776 D6 -2.47274 0.00000 0.00000 -0.00008 -0.00009 -2.47283 D7 1.92847 -0.00009 0.00000 -0.00161 -0.00162 1.92685 D8 1.27865 -0.00005 0.00000 0.00175 0.00176 1.28041 D9 -1.79943 0.00003 0.00000 0.00259 0.00258 -1.79684 D10 -2.44924 0.00007 0.00000 0.00595 0.00596 -2.44329 D11 -1.28635 0.00000 0.00000 0.00714 0.00715 -1.27920 D12 2.44411 -0.00003 0.00000 0.00260 0.00260 2.44671 D13 -0.18393 0.00003 0.00000 -0.00346 -0.00346 -0.18739 D14 2.47054 0.00010 0.00000 0.00073 0.00073 2.47127 D15 -0.29749 0.00000 0.00000 -0.00466 -0.00466 -0.30215 D16 1.78784 -0.00002 0.00000 -0.00525 -0.00525 1.78259 D17 -2.37201 -0.00002 0.00000 -0.00469 -0.00469 -2.37670 D18 0.12449 -0.00011 0.00000 -0.00587 -0.00587 0.11863 D19 2.23152 -0.00011 0.00000 -0.00600 -0.00600 2.22553 D20 -2.00788 -0.00009 0.00000 -0.00512 -0.00512 -2.01300 D21 2.43203 -0.00002 0.00000 0.00068 0.00068 2.43271 D22 -1.74413 -0.00003 0.00000 0.00055 0.00055 -1.74358 D23 0.29965 -0.00001 0.00000 0.00143 0.00143 0.30108 D24 0.34555 -0.00006 0.00000 -0.00617 -0.00617 0.33938 D25 -0.42546 0.00003 0.00000 -0.00169 -0.00169 -0.42716 D26 -0.33607 -0.00005 0.00000 -0.00782 -0.00782 -0.34389 D27 0.29690 0.00001 0.00000 0.00514 0.00514 0.30204 D28 -1.78834 0.00004 0.00000 0.00571 0.00571 -1.78263 D29 2.37124 0.00003 0.00000 0.00529 0.00529 2.37653 D30 2.98605 0.00005 0.00000 0.00148 0.00148 2.98753 D31 -0.57959 -0.00005 0.00000 -0.00215 -0.00215 -0.58175 D32 0.09358 0.00006 0.00000 0.00247 0.00248 0.09605 D33 2.81112 -0.00004 0.00000 -0.00116 -0.00116 2.80996 D34 -0.00105 0.00003 0.00000 0.00241 0.00241 0.00136 D35 -2.89499 0.00003 0.00000 0.00314 0.00314 -2.89186 D36 2.89238 0.00002 0.00000 0.00139 0.00139 2.89377 D37 -0.00156 0.00002 0.00000 0.00212 0.00212 0.00056 D38 0.55181 0.00003 0.00000 -0.00242 -0.00242 0.54939 D39 2.72599 0.00005 0.00000 -0.00151 -0.00151 2.72448 D40 -1.55699 0.00003 0.00000 -0.00215 -0.00215 -1.55914 D41 -3.00179 -0.00004 0.00000 -0.00562 -0.00562 -3.00741 D42 -0.82760 -0.00002 0.00000 -0.00472 -0.00472 -0.83232 D43 1.17260 -0.00004 0.00000 -0.00536 -0.00536 1.16725 D44 -1.20486 -0.00002 0.00000 0.00110 0.00110 -1.20376 D45 1.68817 -0.00002 0.00000 0.00032 0.00032 1.68849 D46 -2.98733 -0.00001 0.00000 0.00020 0.00020 -2.98713 D47 -0.09430 -0.00001 0.00000 -0.00058 -0.00058 -0.09488 D48 0.57897 0.00001 0.00000 0.00198 0.00197 0.58094 D49 -2.81118 0.00001 0.00000 0.00119 0.00119 -2.80999 D50 -0.55998 0.00002 0.00000 -0.00404 -0.00404 -0.56402 D51 -2.55950 0.00002 0.00000 -0.00423 -0.00424 -2.56374 D52 1.61511 0.00001 0.00000 -0.00391 -0.00391 1.61120 D53 -2.72108 -0.00002 0.00000 -0.00643 -0.00643 -2.72751 D54 1.56259 -0.00002 0.00000 -0.00663 -0.00663 1.55596 D55 -0.54598 -0.00003 0.00000 -0.00630 -0.00630 -0.55229 D56 0.83262 0.00000 0.00000 -0.00443 -0.00443 0.82819 D57 -1.16690 0.00000 0.00000 -0.00463 -0.00463 -1.17153 D58 3.00772 -0.00001 0.00000 -0.00431 -0.00431 3.00341 D59 0.61907 -0.00004 0.00000 0.00266 0.00266 0.62173 D60 2.64892 -0.00005 0.00000 0.00252 0.00252 2.65144 D61 -1.57461 -0.00003 0.00000 0.00262 0.00262 -1.57199 D62 -0.00390 0.00000 0.00000 0.00605 0.00605 0.00215 D63 -2.17055 0.00000 0.00000 0.00530 0.00530 -2.16525 D64 2.09391 -0.00001 0.00000 0.00552 0.00552 2.09943 D65 2.16296 0.00000 0.00000 0.00704 0.00704 2.17000 D66 -0.00369 -0.00001 0.00000 0.00629 0.00629 0.00260 D67 -2.02242 -0.00001 0.00000 0.00651 0.00651 -2.01590 D68 -2.10166 0.00000 0.00000 0.00688 0.00688 -2.09478 D69 2.01487 0.00000 0.00000 0.00613 0.00613 2.02100 D70 -0.00385 -0.00001 0.00000 0.00635 0.00635 0.00250 D71 -0.62132 -0.00004 0.00000 0.00338 0.00337 -0.61794 D72 1.57157 -0.00001 0.00000 0.00411 0.00410 1.57567 D73 -2.65170 0.00000 0.00000 0.00408 0.00408 -2.64763 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.011777 0.001800 NO RMS Displacement 0.003471 0.001200 NO Predicted change in Energy=-3.202651D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750675 0.727290 -0.799544 2 6 0 0.705266 -0.651466 -0.902727 3 8 0 1.809653 1.084480 0.031454 4 1 0 0.462149 1.449912 -1.550412 5 1 0 0.374872 -1.233422 -1.752232 6 8 0 1.735103 -1.196099 -0.139195 7 6 0 2.563817 -0.102951 0.229899 8 1 0 3.467213 -0.084888 -0.405358 9 1 0 2.837394 -0.190788 1.285032 10 6 0 -0.853355 -0.793133 1.456683 11 6 0 -1.168513 -1.352576 0.231922 12 6 0 -1.079869 1.370806 0.439314 13 6 0 -0.806775 0.613486 1.563470 14 1 0 -0.424640 -1.408573 2.243548 15 1 0 -1.065812 -2.428710 0.100987 16 1 0 -0.905663 2.445213 0.471365 17 1 0 -0.341955 1.073603 2.431790 18 6 0 -2.083580 0.892361 -0.589119 19 1 0 -1.877632 1.355069 -1.563676 20 1 0 -3.075134 1.263461 -0.295317 21 6 0 -2.132885 -0.659941 -0.708527 22 1 0 -1.949190 -0.980635 -1.742901 23 1 0 -3.147917 -1.008110 -0.472578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383357 0.000000 3 O 1.392686 2.259618 0.000000 4 H 1.081311 2.212328 2.109883 0.000000 5 H 2.212065 1.081430 3.257729 2.692328 0.000000 6 O 2.259332 1.392900 2.288170 3.257810 2.110333 7 C 2.244222 2.244531 1.420611 3.161946 3.162006 8 H 2.862620 2.862995 2.075025 3.563309 3.563112 9 H 3.089129 3.089415 2.062527 4.046410 4.046736 10 C 3.158347 2.831286 3.556447 3.975477 3.464033 11 C 3.012150 2.300007 3.853428 3.699961 2.516566 12 C 2.302124 3.012866 2.932179 2.518549 3.701506 13 C 2.832391 3.157293 3.068323 3.464973 3.975077 14 H 3.899190 3.427672 4.012572 4.832335 4.078743 15 H 3.751122 2.702361 4.540445 4.483915 2.634142 16 H 2.703688 3.751352 3.068885 2.636117 4.485143 17 H 3.428600 3.897632 3.223531 4.079966 4.831381 18 C 2.846845 3.203031 3.947060 2.777711 3.451923 19 H 2.808203 3.336825 4.026628 2.341740 3.436512 20 H 3.895965 4.281041 4.898975 3.757978 4.501063 21 C 3.201189 2.844799 4.374263 3.448833 2.776156 22 H 3.331096 2.803637 4.641329 3.429164 2.337788 23 H 4.279900 3.893487 5.404672 4.498464 3.754773 6 7 8 9 10 6 O 0.000000 7 C 1.420553 0.000000 8 H 2.075052 1.104537 0.000000 9 H 2.062552 1.093557 1.807016 0.000000 10 C 3.067461 3.695729 4.757743 3.743516 0.000000 11 C 2.931416 3.935969 4.848002 4.301870 1.382874 12 C 3.853277 3.936021 4.848554 4.301019 2.401870 13 C 3.554548 3.694941 4.757204 3.742239 1.411436 14 H 3.222901 3.832793 4.890333 3.611456 1.087069 15 H 3.069550 4.312769 5.128178 4.652449 2.134986 16 H 4.539337 4.311466 5.127582 4.649842 3.385332 17 H 4.009449 3.830942 4.888893 3.608601 2.167272 18 C 4.375664 4.822834 5.639156 5.376024 2.922267 19 H 4.646446 5.006916 5.655312 5.721563 3.845320 20 H 5.404830 5.825865 6.680753 6.290495 3.497911 21 C 3.946255 4.821814 5.637703 5.375691 2.518545 22 H 4.023967 5.002949 5.650558 5.718709 3.387233 23 H 4.897996 5.825521 6.679581 6.291356 3.005541 11 12 13 14 15 11 C 0.000000 12 C 2.732705 0.000000 13 C 2.401931 1.382693 0.000000 14 H 2.145488 3.377799 2.167315 0.000000 15 H 1.088925 3.814575 3.385398 2.458119 0.000000 16 H 3.814397 1.088911 2.134876 4.268921 4.890599 17 H 3.377716 2.145415 1.087081 2.490677 4.268819 18 C 2.559530 1.514601 2.518261 4.008787 3.541414 19 H 3.325412 2.156071 3.387584 4.923805 4.212736 20 H 3.279761 2.128917 3.003832 4.539903 4.222151 21 C 1.514661 2.559358 2.922696 3.491890 2.218671 22 H 2.155858 3.323711 3.844272 4.289424 2.505435 23 H 2.129088 3.281404 3.500859 3.867034 2.585003 16 17 18 19 20 16 H 0.000000 17 H 2.458119 0.000000 18 C 2.218888 3.491704 0.000000 19 H 2.504901 4.289671 1.098305 0.000000 20 H 2.586686 3.865672 1.098734 1.746751 0.000000 21 C 3.541215 4.009264 1.557669 2.203793 2.181296 22 H 4.210506 4.922514 2.203948 2.343663 2.898140 23 H 4.224237 4.543381 2.181327 2.896331 2.279639 21 22 23 21 C 0.000000 22 H 1.098416 0.000000 23 H 1.098719 1.746832 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 0.756206 0.691251 -0.890413 2 6 0 0.755877 -0.692106 -0.889333 3 8 0 1.797139 1.144380 -0.083748 4 1 0 0.450023 1.345437 -1.695103 5 1 0 0.450490 -1.346890 -1.693998 6 8 0 1.797156 -1.143789 -0.081935 7 6 0 2.587627 0.000496 0.207444 8 1 0 3.494531 0.000063 -0.423053 9 1 0 2.856273 0.001396 1.267488 10 6 0 -0.814352 -0.706267 1.466587 11 6 0 -1.102531 -1.366401 0.286115 12 6 0 -1.102958 1.366303 0.287547 13 6 0 -0.813775 0.705168 1.467002 14 1 0 -0.371761 -1.246351 2.299739 15 1 0 -0.964355 -2.445423 0.237360 16 1 0 -0.963608 2.445176 0.239150 17 1 0 -0.370255 1.244325 2.300275 18 6 0 -2.083333 0.779250 -0.706560 19 1 0 -1.885344 1.173657 -1.712303 20 1 0 -3.088395 1.138923 -0.446364 21 6 0 -2.081861 -0.778417 -0.708564 22 1 0 -1.880503 -1.170000 -1.714863 23 1 0 -3.086853 -1.140709 -0.451817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533906 0.9990258 0.9274178 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1431664097 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001605 0.000053 0.000503 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586264 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 -0.000126903 -0.000013577 0.000028726 2 6 0.000004433 0.000030338 -0.000015819 3 8 0.000085010 -0.000046682 0.000007665 4 1 0.000009229 0.000033659 -0.000039042 5 1 0.000057965 -0.000018017 0.000011092 6 8 0.000024712 0.000003230 -0.000004304 7 6 -0.000019870 0.000003843 0.000007894 8 1 -0.000010387 -0.000001318 0.000003021 9 1 0.000000320 -0.000006674 0.000001340 10 6 0.000027935 -0.000047101 -0.000072098 11 6 -0.000076309 0.000036649 0.000079830 12 6 -0.000016371 0.000051535 -0.000020420 13 6 0.000014851 -0.000003703 -0.000000041 14 1 0.000003807 0.000000316 0.000003438 15 1 0.000027508 -0.000004845 -0.000001821 16 1 -0.000003519 0.000008593 0.000004316 17 1 -0.000007040 0.000003413 0.000002231 18 6 -0.000013333 -0.000029677 0.000009645 19 1 0.000036858 0.000005230 0.000008601 20 1 -0.000001758 0.000000463 -0.000004621 21 6 -0.000015435 -0.000024753 -0.000044529 22 1 -0.000002768 0.000017505 0.000043254 23 1 0.000001064 0.000001572 -0.000008358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126903 RMS 0.000031764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060907 RMS 0.000014645 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 6 8 9 10 11 14 15 16 17 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 --- -0.03468 0.00001 0.00273 0.00435 0.00603 Eigenvalues --- 0.00906 0.01031 0.01264 0.01372 0.01698 Eigenvalues --- 0.01851 0.02078 0.02315 0.02569 0.03169 Eigenvalues --- 0.03221 0.03428 0.03910 0.03994 0.04587 Eigenvalues --- 0.05722 0.06465 0.06656 0.07107 0.07490 Eigenvalues --- 0.07901 0.08040 0.09814 0.10489 0.10744 Eigenvalues --- 0.10892 0.11198 0.12204 0.12606 0.14000 Eigenvalues --- 0.16101 0.18067 0.19111 0.22288 0.23650 Eigenvalues --- 0.23842 0.24460 0.26051 0.26668 0.27561 Eigenvalues --- 0.28739 0.29424 0.29989 0.31149 0.32661 Eigenvalues --- 0.33207 0.34057 0.35166 0.35261 0.35391 Eigenvalues --- 0.35915 0.36251 0.38391 0.39461 0.40724 Eigenvalues --- 0.47770 0.53073 0.55150 Eigenvectors required to have negative eigenvalues: D4 D6 D1 D14 A8 1 -0.30368 0.28310 0.25879 -0.24578 -0.23278 R7 D48 D9 D38 D33 1 -0.19893 0.17902 -0.17637 0.17373 -0.16850 RFO step: Lambda0=8.174723322D-09 Lambda=-8.43649451D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01304050 RMS(Int)= 0.00015120 Iteration 2 RMS(Cart)= 0.00019328 RMS(Int)= 0.00004962 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61417 0.00000 0.00000 0.00008 0.00001 2.61418 R2 2.63180 0.00006 0.00000 -0.00133 -0.00134 2.63046 R3 2.04338 0.00005 0.00000 -0.00013 -0.00015 2.04323 R4 2.04361 -0.00002 0.00000 0.00020 0.00017 2.04377 R5 2.63220 0.00001 0.00000 0.00064 0.00064 2.63284 R6 2.68457 -0.00002 0.00000 0.00049 0.00050 2.68507 R7 4.75937 0.00000 0.00000 -0.00316 -0.00316 4.75621 R8 4.42525 -0.00001 0.00000 -0.03364 -0.03365 4.39160 R9 4.41778 0.00003 0.00000 0.03287 0.03289 4.45067 R10 2.68446 -0.00003 0.00000 -0.00001 0.00000 2.68445 R11 2.08727 -0.00001 0.00000 0.00002 0.00002 2.08729 R12 2.06652 0.00000 0.00000 -0.00001 -0.00001 2.06651 R13 2.61325 -0.00006 0.00000 0.00027 0.00030 2.61355 R14 2.66723 0.00002 0.00000 -0.00011 -0.00008 2.66715 R15 2.05426 0.00000 0.00000 -0.00003 -0.00003 2.05423 R16 2.05777 0.00001 0.00000 -0.00013 -0.00013 2.05764 R17 2.86230 0.00000 0.00000 0.00008 0.00008 2.86238 R18 2.61291 0.00001 0.00000 -0.00011 -0.00011 2.61280 R19 2.05774 0.00001 0.00000 0.00005 0.00005 2.05779 R20 2.86218 0.00000 0.00000 0.00005 0.00000 2.86218 R21 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R22 2.07550 0.00000 0.00000 0.00018 0.00021 2.07571 R23 2.07631 0.00000 0.00000 -0.00007 -0.00007 2.07624 R24 2.94357 0.00001 0.00000 -0.00027 -0.00026 2.94331 R25 2.07571 -0.00003 0.00000 -0.00004 -0.00001 2.07569 R26 2.07628 0.00000 0.00000 0.00011 0.00011 2.07639 A1 1.90190 -0.00004 0.00000 0.00029 0.00031 1.90221 A2 2.22120 0.00000 0.00000 0.00104 0.00097 2.22217 A3 2.03291 0.00003 0.00000 0.00069 0.00073 2.03364 A4 2.22052 0.00002 0.00000 -0.00181 -0.00190 2.21862 A5 1.90133 0.00002 0.00000 -0.00002 -0.00001 1.90132 A6 2.03316 -0.00003 0.00000 0.00001 0.00009 2.03326 A7 1.84693 0.00002 0.00000 -0.00005 -0.00008 1.84686 A8 1.15248 0.00002 0.00000 0.00423 0.00428 1.15677 A9 1.81674 0.00000 0.00000 -0.00498 -0.00513 1.81161 A10 0.91656 -0.00001 0.00000 0.00322 0.00319 0.91975 A11 1.81563 -0.00002 0.00000 0.00589 0.00571 1.82135 A12 1.84715 0.00001 0.00000 0.00017 0.00015 1.84730 A13 1.87258 0.00000 0.00000 0.00009 0.00010 1.87267 A14 1.91791 0.00000 0.00000 0.00023 0.00022 1.91813 A15 1.91211 0.00001 0.00000 -0.00072 -0.00071 1.91140 A16 1.91802 -0.00001 0.00000 0.00010 0.00009 1.91811 A17 1.91222 0.00000 0.00000 0.00038 0.00038 1.91260 A18 1.93010 0.00000 0.00000 -0.00008 -0.00008 1.93003 A19 2.06883 0.00000 0.00000 -0.00089 -0.00092 2.06791 A20 2.09662 0.00000 0.00000 0.00087 0.00088 2.09750 A21 2.09028 0.00000 0.00000 0.00017 0.00019 2.09048 A22 2.07693 -0.00002 0.00000 0.00053 0.00054 2.07747 A23 2.10600 0.00003 0.00000 -0.00378 -0.00383 2.10216 A24 2.02340 0.00000 0.00000 0.00061 0.00063 2.02403 A25 2.13955 -0.00001 0.00000 -0.00252 -0.00249 2.13707 A26 1.46491 0.00001 0.00000 -0.00179 -0.00176 1.46315 A27 1.44972 0.00000 0.00000 -0.00152 -0.00160 1.44812 A28 2.07703 0.00000 0.00000 -0.00030 -0.00030 2.07673 A29 2.10589 -0.00001 0.00000 0.00346 0.00346 2.10935 A30 2.02382 0.00001 0.00000 -0.00089 -0.00090 2.02292 A31 2.06896 0.00000 0.00000 0.00079 0.00074 2.06970 A32 2.09020 0.00000 0.00000 -0.00011 -0.00008 2.09012 A33 2.09675 0.00000 0.00000 -0.00089 -0.00086 2.09589 A34 1.92321 -0.00002 0.00000 -0.00088 -0.00094 1.92227 A35 1.88576 0.00001 0.00000 0.00198 0.00206 1.88783 A36 1.96907 0.00001 0.00000 -0.00035 -0.00052 1.96855 A37 1.83817 0.00000 0.00000 -0.00082 -0.00088 1.83730 A38 1.93666 0.00001 0.00000 -0.00009 0.00009 1.93675 A39 1.90553 -0.00001 0.00000 0.00021 0.00023 1.90576 A40 1.77154 0.00001 0.00000 0.01421 0.01413 1.78567 A41 1.96921 -0.00001 0.00000 0.00037 0.00022 1.96943 A42 1.92273 0.00000 0.00000 0.00123 0.00123 1.92395 A43 1.88594 0.00001 0.00000 -0.00216 -0.00209 1.88385 A44 1.93676 0.00000 0.00000 0.00001 0.00013 1.93689 A45 1.90559 0.00000 0.00000 -0.00033 -0.00032 1.90527 A46 1.83818 0.00000 0.00000 0.00082 0.00079 1.83897 A47 1.77377 0.00003 0.00000 -0.01492 -0.01497 1.75880 D1 -2.59268 0.00001 0.00000 -0.00362 -0.00368 -2.59636 D2 -0.00024 0.00001 0.00000 -0.00707 -0.00708 -0.00732 D3 0.00161 -0.00001 0.00000 0.00052 0.00048 0.00210 D4 2.59405 -0.00001 0.00000 -0.00293 -0.00292 2.59113 D5 0.18776 -0.00001 0.00000 0.00473 0.00473 0.19249 D6 -2.47283 0.00001 0.00000 0.00094 0.00097 -2.47186 D7 1.92685 0.00001 0.00000 -0.00643 -0.00651 1.92034 D8 1.28041 0.00001 0.00000 -0.02079 -0.02082 1.25959 D9 -1.79684 -0.00003 0.00000 -0.00211 -0.00219 -1.79903 D10 -2.44329 -0.00003 0.00000 -0.01647 -0.01649 -2.45978 D11 -1.27920 0.00000 0.00000 -0.02072 -0.02070 -1.29990 D12 2.44671 0.00000 0.00000 -0.01698 -0.01698 2.42973 D13 -0.18739 0.00000 0.00000 0.00639 0.00640 -0.18100 D14 2.47127 0.00001 0.00000 0.00270 0.00270 2.47397 D15 -0.30215 0.00001 0.00000 -0.00077 -0.00076 -0.30291 D16 1.78259 0.00000 0.00000 -0.00047 -0.00047 1.78212 D17 -2.37670 0.00000 0.00000 -0.00088 -0.00088 -2.37758 D18 0.11863 0.00001 0.00000 0.01268 0.01264 0.13127 D19 2.22553 0.00001 0.00000 0.01045 0.01046 2.23598 D20 -2.01300 0.00002 0.00000 0.01016 0.01017 -2.00283 D21 2.43271 0.00000 0.00000 -0.00670 -0.00679 2.42591 D22 -1.74358 0.00000 0.00000 -0.00893 -0.00898 -1.75255 D23 0.30108 0.00001 0.00000 -0.00922 -0.00927 0.29181 D24 0.33938 0.00001 0.00000 0.03008 0.03017 0.36954 D25 -0.42716 -0.00001 0.00000 0.01232 0.01239 -0.41477 D26 -0.34389 0.00001 0.00000 0.03079 0.03076 -0.31313 D27 0.30204 -0.00001 0.00000 -0.00348 -0.00349 0.29855 D28 -1.78263 0.00000 0.00000 -0.00386 -0.00387 -1.78649 D29 2.37653 0.00000 0.00000 -0.00408 -0.00408 2.37245 D30 2.98753 -0.00001 0.00000 0.00211 0.00213 2.98967 D31 -0.58175 0.00002 0.00000 -0.00471 -0.00466 -0.58641 D32 0.09605 -0.00002 0.00000 0.00143 0.00144 0.09749 D33 2.80996 0.00001 0.00000 -0.00539 -0.00535 2.80461 D34 0.00136 -0.00001 0.00000 -0.00561 -0.00558 -0.00423 D35 -2.89186 -0.00001 0.00000 -0.00458 -0.00458 -2.89644 D36 2.89377 -0.00001 0.00000 -0.00483 -0.00479 2.88898 D37 0.00056 0.00000 0.00000 -0.00380 -0.00379 -0.00324 D38 0.54939 -0.00001 0.00000 0.02520 0.02516 0.57455 D39 2.72448 -0.00002 0.00000 0.02644 0.02643 2.75091 D40 -1.55914 -0.00001 0.00000 0.02686 0.02686 -1.53228 D41 -3.00741 0.00001 0.00000 0.01861 0.01859 -2.98882 D42 -0.83232 0.00000 0.00000 0.01984 0.01986 -0.81246 D43 1.16725 0.00001 0.00000 0.02026 0.02029 1.18753 D44 -1.20376 0.00000 0.00000 -0.00250 -0.00247 -1.20623 D45 1.68849 0.00000 0.00000 -0.00342 -0.00336 1.68514 D46 -2.98713 0.00000 0.00000 0.00199 0.00193 -2.98520 D47 -0.09488 0.00000 0.00000 0.00107 0.00104 -0.09383 D48 0.58094 -0.00001 0.00000 -0.00380 -0.00386 0.57708 D49 -2.80999 -0.00001 0.00000 -0.00472 -0.00475 -2.81474 D50 -0.56402 0.00000 0.00000 0.02229 0.02221 -0.54181 D51 -2.56374 0.00000 0.00000 0.02263 0.02260 -2.54113 D52 1.61120 0.00000 0.00000 0.02124 0.02123 1.63243 D53 -2.72751 0.00001 0.00000 0.02537 0.02531 -2.70220 D54 1.55596 0.00001 0.00000 0.02572 0.02571 1.58167 D55 -0.55229 0.00001 0.00000 0.02432 0.02433 -0.52795 D56 0.82819 0.00000 0.00000 0.01966 0.01959 0.84777 D57 -1.17153 0.00001 0.00000 0.02000 0.01998 -1.15155 D58 3.00341 0.00000 0.00000 0.01861 0.01861 3.02202 D59 0.62173 0.00001 0.00000 -0.01834 -0.01844 0.60329 D60 2.65144 0.00001 0.00000 -0.01689 -0.01695 2.63448 D61 -1.57199 0.00001 0.00000 -0.01717 -0.01714 -1.58913 D62 0.00215 0.00001 0.00000 -0.03239 -0.03237 -0.03022 D63 -2.16525 0.00001 0.00000 -0.03430 -0.03425 -2.19951 D64 2.09943 0.00001 0.00000 -0.03510 -0.03509 2.06433 D65 2.17000 -0.00001 0.00000 -0.03388 -0.03393 2.13607 D66 0.00260 0.00000 0.00000 -0.03579 -0.03581 -0.03321 D67 -2.01590 0.00000 0.00000 -0.03659 -0.03665 -2.05255 D68 -2.09478 0.00000 0.00000 -0.03481 -0.03480 -2.12958 D69 2.02100 0.00001 0.00000 -0.03672 -0.03668 1.98432 D70 0.00250 0.00000 0.00000 -0.03752 -0.03752 -0.03502 D71 -0.61794 0.00001 0.00000 -0.01849 -0.01841 -0.63635 D72 1.57567 -0.00001 0.00000 -0.01710 -0.01713 1.55855 D73 -2.64763 0.00000 0.00000 -0.01701 -0.01698 -2.66461 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.061088 0.001800 NO RMS Displacement 0.013051 0.001200 NO Predicted change in Energy=-4.640184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753500 0.734235 -0.793638 2 6 0 0.702820 -0.643453 -0.908115 3 8 0 1.810553 1.080605 0.043183 4 1 0 0.467325 1.464804 -1.537568 5 1 0 0.369486 -1.215465 -1.763319 6 8 0 1.733848 -1.198157 -0.152871 7 6 0 2.563194 -0.110069 0.229515 8 1 0 3.467753 -0.086087 -0.403908 9 1 0 2.834883 -0.209228 1.284129 10 6 0 -0.847593 -0.792302 1.456202 11 6 0 -1.160817 -1.352094 0.230928 12 6 0 -1.086645 1.371370 0.440087 13 6 0 -0.812044 0.614512 1.564118 14 1 0 -0.413156 -1.405144 2.241934 15 1 0 -1.052129 -2.427321 0.097961 16 1 0 -0.918665 2.446736 0.473997 17 1 0 -0.353005 1.077453 2.434019 18 6 0 -2.078522 0.889003 -0.597951 19 1 0 -1.852897 1.338781 -1.574331 20 1 0 -3.072050 1.271186 -0.325965 21 6 0 -2.137668 -0.664056 -0.700037 22 1 0 -1.975334 -0.996589 -1.734238 23 1 0 -3.149616 -1.004330 -0.440252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383365 0.000000 3 O 1.391979 2.259296 0.000000 4 H 1.081230 2.212785 2.109655 0.000000 5 H 2.211126 1.081519 3.257616 2.691538 0.000000 6 O 2.259603 1.393237 2.288466 3.257734 2.110764 7 C 2.243811 2.244926 1.420878 3.161562 3.163170 8 H 2.862165 2.865264 2.075421 3.562726 3.566897 9 H 3.088591 3.088718 2.062248 4.045947 4.046929 10 C 3.155248 2.831241 3.545440 3.973184 3.467803 11 C 3.011165 2.296243 3.844778 3.703153 2.517442 12 C 2.305244 3.013195 2.938679 2.516877 3.696894 13 C 2.832715 3.160573 3.067328 3.461248 3.977017 14 H 3.892650 3.427591 3.994789 4.826643 4.085408 15 H 3.748424 2.697076 4.528079 4.486907 2.637034 16 H 2.708448 3.753494 3.082296 2.632784 4.480695 17 H 3.429274 3.904631 3.224452 4.073879 4.837056 18 C 2.842990 3.190687 3.946222 2.774124 3.432143 19 H 2.787160 3.302239 4.012964 2.323933 3.390999 20 H 3.891255 4.272515 4.900245 3.746017 4.482587 21 C 3.212916 2.848174 4.380031 3.466914 2.778568 22 H 3.365563 2.824835 4.669786 3.473286 2.355193 23 H 4.287401 3.897486 5.402217 4.514753 3.765523 6 7 8 9 10 6 O 0.000000 7 C 1.420552 0.000000 8 H 2.075125 1.104548 0.000000 9 H 2.062820 1.093553 1.806974 0.000000 10 C 3.068822 3.688315 4.751942 3.732320 0.000000 11 C 2.924053 3.925671 4.840398 4.287306 1.383030 12 C 3.861250 3.944658 4.855826 4.311505 2.402314 13 C 3.565864 3.701137 4.762418 3.749269 1.411395 14 H 3.222974 3.819124 4.878713 3.591290 1.087053 15 H 3.055394 4.296222 5.114938 4.629881 2.135401 16 H 4.551267 4.326704 5.140678 4.669002 3.385431 17 H 4.028072 3.843731 4.899577 3.624973 2.167193 18 C 4.369039 4.819582 5.634680 5.374931 2.926007 19 H 4.617504 4.985468 5.631115 5.704595 3.838786 20 H 5.405948 5.828585 6.679617 6.298880 3.518851 21 C 3.946301 4.823803 5.642915 5.373086 2.515971 22 H 4.037250 5.023991 5.676794 5.733120 3.390050 23 H 4.895752 5.821039 6.680873 6.278528 2.990118 11 12 13 14 15 11 C 0.000000 12 C 2.732491 0.000000 13 C 2.401370 1.382637 0.000000 14 H 2.146149 3.377760 2.167384 0.000000 15 H 1.088855 3.814222 3.385262 2.459624 0.000000 16 H 3.814293 1.088935 2.134660 4.268268 4.890362 17 H 3.377702 2.144850 1.087088 2.490743 4.269588 18 C 2.559636 1.514602 2.520685 4.012667 3.540590 19 H 3.313419 2.155477 3.384937 4.915877 4.197774 20 H 3.293105 2.130424 3.018487 4.563613 4.235416 21 C 1.514705 2.558806 2.918632 3.489749 2.219076 22 H 2.156780 3.335368 3.850719 4.291533 2.501251 23 H 2.127615 3.267230 3.478849 3.852659 2.591144 16 17 18 19 20 16 H 0.000000 17 H 2.456948 0.000000 18 C 2.218304 3.493675 0.000000 19 H 2.509183 4.287754 1.098419 0.000000 20 H 2.580489 3.879207 1.098699 1.746230 0.000000 21 C 3.541377 4.005020 1.557534 2.203823 2.181321 22 H 4.224847 4.930311 2.203917 2.344037 2.885970 23 H 4.209851 4.518438 2.181014 2.908227 2.279704 21 22 23 21 C 0.000000 22 H 1.098409 0.000000 23 H 1.098779 1.747398 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 0.757923 0.694015 -0.889471 2 6 0 0.754086 -0.689344 -0.890480 3 8 0 1.796604 1.143468 -0.079077 4 1 0 0.453051 1.350974 -1.692290 5 1 0 0.446366 -1.340552 -1.697277 6 8 0 1.797425 -1.144983 -0.087395 7 6 0 2.587151 -0.001735 0.208046 8 1 0 3.495073 0.000811 -0.420998 9 1 0 2.854177 -0.004775 1.268492 10 6 0 -0.807968 -0.696119 1.470847 11 6 0 -1.093257 -1.364837 0.294327 12 6 0 -1.111543 1.367550 0.279116 13 6 0 -0.820177 0.715200 1.462852 14 1 0 -0.359159 -1.227365 2.306330 15 1 0 -0.947774 -2.443049 0.250753 16 1 0 -0.979791 2.447142 0.225242 17 1 0 -0.383296 1.263229 2.293850 18 6 0 -2.079057 0.768335 -0.720322 19 1 0 -1.861338 1.143869 -1.729330 20 1 0 -3.086771 1.137685 -0.485306 21 6 0 -2.085597 -0.788973 -0.694598 22 1 0 -1.904602 -1.199549 -1.697180 23 1 0 -3.087525 -1.140853 -0.412405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533211 0.9991897 0.9276050 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1681709709 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002637 0.000012 -0.000646 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490579190 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333206 0.000021276 0.000031744 2 6 -0.000059694 0.000058922 -0.000064795 3 8 0.000242368 -0.000138320 -0.000009870 4 1 0.000006203 0.000044523 -0.000057337 5 1 0.000143519 -0.000070438 0.000042018 6 8 0.000098254 0.000015138 0.000041106 7 6 -0.000042004 -0.000014935 0.000053594 8 1 -0.000047356 0.000013375 -0.000006534 9 1 0.000015820 -0.000030404 0.000001852 10 6 0.000111010 -0.000069328 -0.000122536 11 6 -0.000122450 0.000099048 0.000097851 12 6 -0.000011973 0.000117630 -0.000087569 13 6 -0.000027454 -0.000011450 0.000018198 14 1 0.000015041 0.000004429 0.000012759 15 1 0.000032127 -0.000029521 0.000024333 16 1 0.000020352 0.000015750 0.000005460 17 1 -0.000018977 0.000010375 0.000006946 18 6 -0.000032345 -0.000051305 0.000026844 19 1 0.000011105 0.000066028 0.000002592 20 1 -0.000002364 -0.000025061 0.000043993 21 6 -0.000044376 -0.000113913 -0.000110567 22 1 0.000040521 0.000101043 0.000114867 23 1 0.000005880 -0.000012863 -0.000064949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333206 RMS 0.000077646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175677 RMS 0.000039558 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 6 8 9 10 11 12 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03508 0.00053 0.00265 0.00442 0.00602 Eigenvalues --- 0.00916 0.01030 0.01265 0.01373 0.01697 Eigenvalues --- 0.01838 0.02078 0.02314 0.02568 0.03168 Eigenvalues --- 0.03227 0.03434 0.03910 0.03995 0.04585 Eigenvalues --- 0.05733 0.06472 0.06660 0.07111 0.07504 Eigenvalues --- 0.07900 0.08039 0.09810 0.10491 0.10725 Eigenvalues --- 0.10899 0.11198 0.12204 0.12614 0.14023 Eigenvalues --- 0.16100 0.18044 0.19119 0.22271 0.23648 Eigenvalues --- 0.23831 0.24464 0.26064 0.26672 0.27562 Eigenvalues --- 0.28730 0.29417 0.29989 0.31137 0.32661 Eigenvalues --- 0.33210 0.34058 0.35164 0.35249 0.35390 Eigenvalues --- 0.35914 0.36244 0.38392 0.39455 0.40733 Eigenvalues --- 0.47767 0.53069 0.55147 Eigenvectors required to have negative eigenvalues: D4 D6 D1 D14 A8 1 0.30214 -0.27895 -0.25821 0.24341 0.23332 R7 D48 D9 D38 D33 1 0.20029 -0.18036 0.17613 -0.17506 0.16923 RFO step: Lambda0=6.965079461D-09 Lambda=-1.44537441D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01162751 RMS(Int)= 0.00012047 Iteration 2 RMS(Cart)= 0.00015463 RMS(Int)= 0.00003929 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61418 0.00002 0.00000 0.00012 0.00007 2.61425 R2 2.63046 0.00018 0.00000 0.00157 0.00156 2.63202 R3 2.04323 0.00012 0.00000 0.00032 0.00029 2.04352 R4 2.04377 -0.00006 0.00000 -0.00014 -0.00016 2.04362 R5 2.63284 0.00007 0.00000 -0.00058 -0.00058 2.63225 R6 2.68507 -0.00004 0.00000 -0.00065 -0.00064 2.68443 R7 4.75621 -0.00003 0.00000 0.00330 0.00330 4.75951 R8 4.39160 -0.00001 0.00000 0.02968 0.02967 4.42127 R9 4.45067 0.00004 0.00000 -0.02751 -0.02750 4.42317 R10 2.68445 -0.00010 0.00000 -0.00010 -0.00009 2.68437 R11 2.08729 -0.00003 0.00000 -0.00005 -0.00005 2.08724 R12 2.06651 0.00001 0.00000 0.00005 0.00005 2.06657 R13 2.61355 -0.00008 0.00000 -0.00044 -0.00042 2.61313 R14 2.66715 0.00002 0.00000 0.00004 0.00007 2.66722 R15 2.05423 0.00001 0.00000 0.00004 0.00004 2.05427 R16 2.05764 0.00003 0.00000 0.00014 0.00014 2.05778 R17 2.86238 0.00000 0.00000 -0.00010 -0.00009 2.86228 R18 2.61280 0.00002 0.00000 0.00017 0.00017 2.61298 R19 2.05779 0.00002 0.00000 -0.00002 -0.00002 2.05777 R20 2.86218 0.00000 0.00000 0.00008 0.00004 2.86222 R21 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R22 2.07571 0.00002 0.00000 -0.00019 -0.00017 2.07554 R23 2.07624 0.00000 0.00000 0.00006 0.00006 2.07630 R24 2.94331 0.00005 0.00000 0.00024 0.00025 2.94356 R25 2.07569 -0.00011 0.00000 -0.00022 -0.00020 2.07549 R26 2.07639 -0.00002 0.00000 -0.00011 -0.00011 2.07628 A1 1.90221 -0.00014 0.00000 -0.00058 -0.00056 1.90165 A2 2.22217 0.00002 0.00000 -0.00094 -0.00100 2.22117 A3 2.03364 0.00009 0.00000 -0.00109 -0.00107 2.03257 A4 2.21862 0.00003 0.00000 0.00211 0.00205 2.22067 A5 1.90132 0.00006 0.00000 0.00016 0.00016 1.90148 A6 2.03326 -0.00009 0.00000 -0.00080 -0.00074 2.03252 A7 1.84686 0.00008 0.00000 0.00047 0.00044 1.84730 A8 1.15677 0.00003 0.00000 -0.00448 -0.00443 1.15234 A9 1.81161 0.00000 0.00000 0.00400 0.00387 1.81549 A10 0.91975 -0.00001 0.00000 -0.00296 -0.00298 0.91677 A11 1.82135 -0.00005 0.00000 -0.00602 -0.00616 1.81519 A12 1.84730 0.00002 0.00000 0.00006 0.00004 1.84734 A13 1.87267 0.00000 0.00000 -0.00004 -0.00004 1.87263 A14 1.91813 -0.00003 0.00000 -0.00026 -0.00027 1.91787 A15 1.91140 0.00004 0.00000 0.00082 0.00083 1.91223 A16 1.91811 -0.00002 0.00000 -0.00010 -0.00010 1.91801 A17 1.91260 -0.00001 0.00000 -0.00040 -0.00040 1.91220 A18 1.93003 0.00001 0.00000 -0.00001 -0.00001 1.93002 A19 2.06791 0.00000 0.00000 0.00095 0.00093 2.06884 A20 2.09750 0.00002 0.00000 -0.00077 -0.00076 2.09674 A21 2.09048 -0.00001 0.00000 -0.00023 -0.00021 2.09026 A22 2.07747 -0.00006 0.00000 -0.00058 -0.00058 2.07689 A23 2.10216 0.00006 0.00000 0.00376 0.00372 2.10588 A24 2.02403 0.00002 0.00000 -0.00037 -0.00035 2.02367 A25 2.13707 -0.00004 0.00000 0.00205 0.00208 2.13915 A26 1.46315 0.00003 0.00000 0.00177 0.00180 1.46496 A27 1.44812 0.00001 0.00000 0.00156 0.00150 1.44962 A28 2.07673 -0.00001 0.00000 0.00022 0.00022 2.07696 A29 2.10935 -0.00001 0.00000 -0.00313 -0.00313 2.10622 A30 2.02292 0.00003 0.00000 0.00084 0.00083 2.02375 A31 2.06970 0.00000 0.00000 -0.00061 -0.00065 2.06905 A32 2.09012 0.00001 0.00000 0.00007 0.00009 2.09021 A33 2.09589 -0.00001 0.00000 0.00071 0.00073 2.09662 A34 1.92227 -0.00004 0.00000 0.00050 0.00046 1.92273 A35 1.88783 0.00000 0.00000 -0.00185 -0.00179 1.88604 A36 1.96855 0.00002 0.00000 0.00074 0.00061 1.96917 A37 1.83730 0.00001 0.00000 0.00096 0.00092 1.83821 A38 1.93675 0.00001 0.00000 -0.00021 -0.00007 1.93668 A39 1.90576 0.00000 0.00000 -0.00018 -0.00017 1.90560 A40 1.78567 0.00000 0.00000 -0.01202 -0.01208 1.77359 A41 1.96943 -0.00004 0.00000 -0.00012 -0.00024 1.96919 A42 1.92395 -0.00001 0.00000 -0.00116 -0.00116 1.92279 A43 1.88385 0.00003 0.00000 0.00200 0.00205 1.88590 A44 1.93689 0.00002 0.00000 -0.00034 -0.00025 1.93664 A45 1.90527 0.00000 0.00000 0.00032 0.00033 1.90560 A46 1.83897 -0.00001 0.00000 -0.00065 -0.00067 1.83830 A47 1.75880 0.00005 0.00000 0.01390 0.01386 1.77266 D1 -2.59636 0.00006 0.00000 0.00461 0.00456 -2.59179 D2 -0.00732 0.00003 0.00000 0.00708 0.00707 -0.00025 D3 0.00210 0.00001 0.00000 -0.00089 -0.00093 0.00116 D4 2.59113 -0.00002 0.00000 0.00158 0.00158 2.59271 D5 0.19249 -0.00004 0.00000 -0.00557 -0.00557 0.18692 D6 -2.47186 0.00002 0.00000 -0.00077 -0.00074 -2.47260 D7 1.92034 0.00004 0.00000 0.00703 0.00696 1.92730 D8 1.25959 0.00002 0.00000 0.01979 0.01977 1.27935 D9 -1.79903 -0.00007 0.00000 0.00130 0.00124 -1.79779 D10 -2.45978 -0.00009 0.00000 0.01407 0.01405 -2.44573 D11 -1.29990 0.00002 0.00000 0.01837 0.01838 -1.28152 D12 2.42973 0.00001 0.00000 0.01539 0.01539 2.44512 D13 -0.18100 -0.00001 0.00000 -0.00555 -0.00554 -0.18653 D14 2.47397 0.00000 0.00000 -0.00237 -0.00237 2.47159 D15 -0.30291 0.00002 0.00000 0.00211 0.00211 -0.30079 D16 1.78212 -0.00002 0.00000 0.00181 0.00182 1.78394 D17 -2.37758 0.00000 0.00000 0.00216 0.00216 -2.37542 D18 0.13127 0.00004 0.00000 -0.01105 -0.01108 0.12019 D19 2.23598 0.00003 0.00000 -0.00907 -0.00906 2.22692 D20 -2.00283 0.00006 0.00000 -0.00883 -0.00883 -2.01167 D21 2.42591 0.00001 0.00000 0.00609 0.00602 2.43194 D22 -1.75255 0.00000 0.00000 0.00807 0.00804 -1.74452 D23 0.29181 0.00003 0.00000 0.00831 0.00827 0.30008 D24 0.36954 0.00001 0.00000 -0.02726 -0.02718 0.34236 D25 -0.41477 -0.00003 0.00000 -0.01116 -0.01110 -0.42587 D26 -0.31313 -0.00001 0.00000 -0.02753 -0.02755 -0.34068 D27 0.29855 -0.00002 0.00000 0.00211 0.00210 0.30065 D28 -1.78649 0.00003 0.00000 0.00251 0.00250 -1.78399 D29 2.37245 0.00003 0.00000 0.00284 0.00284 2.37529 D30 2.98967 -0.00001 0.00000 -0.00215 -0.00213 2.98754 D31 -0.58641 0.00004 0.00000 0.00502 0.00506 -0.58134 D32 0.09749 -0.00003 0.00000 -0.00192 -0.00191 0.09559 D33 2.80461 0.00002 0.00000 0.00525 0.00529 2.80989 D34 -0.00423 -0.00004 0.00000 0.00427 0.00429 0.00007 D35 -2.89644 -0.00002 0.00000 0.00340 0.00340 -2.89304 D36 2.88898 -0.00002 0.00000 0.00396 0.00399 2.89297 D37 -0.00324 0.00000 0.00000 0.00309 0.00310 -0.00014 D38 0.57455 -0.00003 0.00000 -0.02302 -0.02305 0.55150 D39 2.75091 -0.00004 0.00000 -0.02444 -0.02445 2.72647 D40 -1.53228 -0.00003 0.00000 -0.02472 -0.02472 -1.55700 D41 -2.98882 0.00000 0.00000 -0.01615 -0.01616 -3.00498 D42 -0.81246 -0.00001 0.00000 -0.01758 -0.01756 -0.83002 D43 1.18753 0.00000 0.00000 -0.01785 -0.01783 1.16970 D44 -1.20623 0.00003 0.00000 0.00228 0.00231 -1.20392 D45 1.68514 0.00001 0.00000 0.00306 0.00312 1.68825 D46 -2.98520 0.00003 0.00000 -0.00176 -0.00181 -2.98700 D47 -0.09383 0.00001 0.00000 -0.00098 -0.00100 -0.09483 D48 0.57708 0.00000 0.00000 0.00357 0.00352 0.58060 D49 -2.81474 -0.00001 0.00000 0.00435 0.00433 -2.81042 D50 -0.54181 -0.00003 0.00000 -0.01952 -0.01958 -0.56139 D51 -2.54113 -0.00003 0.00000 -0.01990 -0.01992 -2.56106 D52 1.63243 -0.00004 0.00000 -0.01887 -0.01887 1.61356 D53 -2.70220 0.00001 0.00000 -0.02217 -0.02222 -2.72442 D54 1.58167 0.00001 0.00000 -0.02255 -0.02256 1.55911 D55 -0.52795 0.00001 0.00000 -0.02152 -0.02151 -0.54947 D56 0.84777 -0.00001 0.00000 -0.01689 -0.01694 0.83083 D57 -1.15155 0.00000 0.00000 -0.01727 -0.01728 -1.16883 D58 3.02202 -0.00001 0.00000 -0.01623 -0.01624 3.00578 D59 0.60329 0.00004 0.00000 0.01649 0.01641 0.61970 D60 2.63448 0.00003 0.00000 0.01509 0.01504 2.64952 D61 -1.58913 0.00003 0.00000 0.01531 0.01534 -1.57379 D62 -0.03022 0.00002 0.00000 0.02897 0.02899 -0.00124 D63 -2.19951 0.00004 0.00000 0.03086 0.03089 -2.16862 D64 2.06433 0.00004 0.00000 0.03164 0.03165 2.09598 D65 2.13607 -0.00001 0.00000 0.03003 0.02999 2.16607 D66 -0.03321 0.00002 0.00000 0.03191 0.03190 -0.00131 D67 -2.05255 0.00001 0.00000 0.03270 0.03266 -2.01990 D68 -2.12958 0.00001 0.00000 0.03096 0.03096 -2.09862 D69 1.98432 0.00004 0.00000 0.03284 0.03287 2.01719 D70 -0.03502 0.00003 0.00000 0.03363 0.03363 -0.00139 D71 -0.63635 0.00007 0.00000 0.01638 0.01646 -0.61989 D72 1.55855 0.00003 0.00000 0.01513 0.01511 1.57365 D73 -2.66461 0.00004 0.00000 0.01496 0.01498 -2.64963 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.054587 0.001800 NO RMS Displacement 0.011619 0.001200 NO Predicted change in Energy=-7.386720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750451 0.728079 -0.798941 2 6 0 0.705014 -0.650602 -0.903667 3 8 0 1.809864 1.084028 0.032232 4 1 0 0.462723 1.451569 -1.549387 5 1 0 0.375091 -1.231742 -1.753919 6 8 0 1.735065 -1.196289 -0.141127 7 6 0 2.563519 -0.103733 0.230114 8 1 0 3.467584 -0.085082 -0.404147 9 1 0 2.836046 -0.192923 1.285429 10 6 0 -0.852244 -0.793043 1.456464 11 6 0 -1.168050 -1.352579 0.231985 12 6 0 -1.080580 1.370939 0.439376 13 6 0 -0.807054 0.613604 1.563460 14 1 0 -0.422463 -1.408159 2.243008 15 1 0 -1.064327 -2.428590 0.100792 16 1 0 -0.907254 2.445494 0.471757 17 1 0 -0.342817 1.074068 2.431911 18 6 0 -2.083177 0.891978 -0.589934 19 1 0 -1.874796 1.353267 -1.564673 20 1 0 -3.074914 1.264464 -0.298532 21 6 0 -2.133738 -0.660424 -0.707455 22 1 0 -1.952186 -0.982277 -1.741729 23 1 0 -3.148536 -1.007659 -0.469138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383399 0.000000 3 O 1.392805 2.259545 0.000000 4 H 1.081386 2.212416 2.109834 0.000000 5 H 2.212189 1.081435 3.257560 2.692522 0.000000 6 O 2.259508 1.392927 2.288119 3.257791 2.109949 7 C 2.244567 2.244675 1.420538 3.162109 3.161963 8 H 2.863547 2.863761 2.074916 3.563995 3.563737 9 H 3.089102 3.089160 2.062560 4.046381 4.046366 10 C 3.157418 2.831176 3.555088 3.975243 3.464876 11 C 3.012074 2.300183 3.852911 3.700804 2.517876 12 C 2.302036 3.013094 2.933045 2.518623 3.701820 13 C 2.831936 3.157733 3.068260 3.464727 3.975899 14 H 3.897780 3.427340 4.010213 4.831548 4.079539 15 H 3.750666 2.701989 4.539181 4.484485 2.635208 16 H 2.704103 3.751934 3.070750 2.636237 4.485544 17 H 3.428315 3.898528 3.223755 4.079478 4.832528 18 C 2.846048 3.201872 3.947118 2.777642 3.450816 19 H 2.805196 3.332842 4.024837 2.339634 3.432212 20 H 3.895065 4.280365 4.899288 3.756929 4.500193 21 C 3.202321 2.845542 4.375186 3.451228 2.777718 22 H 3.334428 2.805898 4.644306 3.434004 2.340641 23 H 4.280613 3.894374 5.404836 4.500658 3.757236 6 7 8 9 10 6 O 0.000000 7 C 1.420505 0.000000 8 H 2.074989 1.104521 0.000000 9 H 2.062514 1.093579 1.806968 0.000000 10 C 3.067421 3.694120 4.756468 3.740706 0.000000 11 C 2.931162 3.935000 4.847711 4.299689 1.382809 12 C 3.854283 3.936738 4.849465 4.301329 2.401963 13 C 3.555797 3.695016 4.757327 3.741653 1.411434 14 H 3.222408 3.830060 4.887783 3.607165 1.087075 15 H 3.068174 4.310795 5.126910 4.649138 2.134910 16 H 4.540932 4.313145 5.129350 4.651409 3.385380 17 H 4.011563 3.831699 4.889377 3.608998 2.167283 18 C 4.375072 4.822417 5.639158 5.375198 2.922710 19 H 4.643039 5.004273 5.653024 5.718900 3.844415 20 H 5.405181 5.826093 6.681070 6.290657 3.500516 21 C 3.946583 4.822154 5.638956 5.374840 2.518404 22 H 4.025363 5.005157 5.654024 5.719609 3.387346 23 H 4.898237 5.825256 6.680449 6.289477 3.004489 11 12 13 14 15 11 C 0.000000 12 C 2.732803 0.000000 13 C 2.401878 1.382729 0.000000 14 H 2.145508 3.377809 2.167307 0.000000 15 H 1.088931 3.814620 3.385340 2.458121 0.000000 16 H 3.814559 1.088925 2.134872 4.268840 4.890704 17 H 3.377765 2.145372 1.087083 2.490678 4.268876 18 C 2.559500 1.514623 2.518549 4.009260 3.541374 19 H 3.324014 2.155760 3.387092 4.922721 4.211066 20 H 3.281233 2.129135 3.005632 4.542889 4.223810 21 C 1.514655 2.559453 2.922378 3.491820 2.218854 22 H 2.155815 3.324837 3.844793 4.289470 2.504994 23 H 2.129053 3.280178 3.498926 3.866214 2.586076 16 17 18 19 20 16 H 0.000000 17 H 2.457968 0.000000 18 C 2.218872 3.491927 0.000000 19 H 2.505223 4.289241 1.098329 0.000000 20 H 2.585909 3.867289 1.098728 1.746792 0.000000 21 C 3.541402 4.008925 1.557664 2.203821 2.181335 22 H 4.212008 4.923199 2.203774 2.343524 2.896753 23 H 4.222901 4.541115 2.181330 2.897686 2.279709 21 22 23 21 C 0.000000 22 H 1.098304 0.000000 23 H 1.098718 1.746821 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 0.755880 0.691547 -0.890301 2 6 0 0.755740 -0.691853 -0.889703 3 8 0 1.797210 1.144242 -0.083702 4 1 0 0.450375 1.345991 -1.695139 5 1 0 0.450910 -1.346530 -1.694673 6 8 0 1.797333 -1.143877 -0.082854 7 6 0 2.587373 0.000313 0.207838 8 1 0 3.494926 0.000215 -0.421696 9 1 0 2.855000 0.000699 1.268164 10 6 0 -0.813130 -0.705111 1.466995 11 6 0 -1.101843 -1.366287 0.287312 12 6 0 -1.103859 1.366515 0.286627 13 6 0 -0.814157 0.706323 1.466524 14 1 0 -0.369411 -1.244154 2.300228 15 1 0 -0.962486 -2.445189 0.239126 16 1 0 -0.965558 2.445514 0.237716 17 1 0 -0.371322 1.246523 2.299489 18 6 0 -2.082999 0.778005 -0.707869 19 1 0 -1.882579 1.170320 -1.713974 20 1 0 -3.088328 1.138920 -0.450461 21 6 0 -2.082559 -0.779659 -0.706793 22 1 0 -1.883236 -1.173203 -1.712609 23 1 0 -3.087312 -1.140786 -0.447487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533633 0.9990332 0.9274204 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1400030295 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002328 -0.000048 0.000570 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586507 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016404 0.000006778 0.000005446 2 6 0.000016727 0.000007699 -0.000003690 3 8 -0.000025051 0.000005712 0.000012316 4 1 -0.000001923 -0.000005979 -0.000005353 5 1 -0.000004630 0.000005407 0.000015113 6 8 -0.000005551 -0.000001497 -0.000006303 7 6 -0.000001458 -0.000006821 -0.000006561 8 1 0.000002668 -0.000004382 0.000001741 9 1 -0.000000783 0.000003913 0.000000479 10 6 -0.000009666 -0.000005513 -0.000010612 11 6 -0.000010336 -0.000003728 0.000014462 12 6 0.000000725 -0.000002299 -0.000014476 13 6 0.000012112 -0.000003412 0.000009820 14 1 -0.000002211 -0.000000011 -0.000000642 15 1 0.000001394 0.000002544 -0.000003635 16 1 -0.000001868 0.000000750 -0.000004821 17 1 -0.000000011 0.000000042 -0.000000366 18 6 0.000005735 0.000001361 -0.000001200 19 1 -0.000000238 0.000000692 0.000002208 20 1 0.000001852 0.000001470 -0.000001628 21 6 0.000002430 0.000002714 0.000006929 22 1 0.000004603 -0.000002650 -0.000007007 23 1 -0.000000924 -0.000002790 -0.000002222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025051 RMS 0.000006977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013281 RMS 0.000003839 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 6 8 9 10 11 14 15 16 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03490 0.00052 0.00271 0.00434 0.00587 Eigenvalues --- 0.00845 0.01022 0.01266 0.01375 0.01707 Eigenvalues --- 0.01875 0.02079 0.02319 0.02564 0.03165 Eigenvalues --- 0.03232 0.03470 0.03904 0.03994 0.04591 Eigenvalues --- 0.05730 0.06476 0.06664 0.07106 0.07521 Eigenvalues --- 0.07901 0.08040 0.09812 0.10492 0.10744 Eigenvalues --- 0.10894 0.11199 0.12206 0.12614 0.14008 Eigenvalues --- 0.16110 0.18064 0.19116 0.22237 0.23651 Eigenvalues --- 0.23843 0.24462 0.26058 0.26675 0.27552 Eigenvalues --- 0.28733 0.29427 0.29990 0.31151 0.32661 Eigenvalues --- 0.33214 0.34059 0.35166 0.35261 0.35392 Eigenvalues --- 0.35915 0.36253 0.38395 0.39459 0.40740 Eigenvalues --- 0.47769 0.53077 0.55148 Eigenvectors required to have negative eigenvalues: D4 D6 D1 D14 A8 1 -0.30261 0.28047 0.25964 -0.24513 -0.23379 R7 D48 D9 D38 D33 1 -0.19770 0.17832 -0.17572 0.17456 -0.16857 RFO step: Lambda0=4.485466096D-10 Lambda=-6.03074641D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046640 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61425 -0.00001 0.00000 -0.00001 -0.00001 2.61424 R2 2.63202 -0.00001 0.00000 0.00002 0.00002 2.63204 R3 2.04352 0.00000 0.00000 -0.00001 -0.00001 2.04352 R4 2.04362 -0.00001 0.00000 -0.00004 -0.00004 2.04357 R5 2.63225 -0.00001 0.00000 -0.00010 -0.00010 2.63215 R6 2.68443 0.00001 0.00000 0.00002 0.00002 2.68445 R7 4.75951 -0.00001 0.00000 -0.00057 -0.00057 4.75894 R8 4.42127 0.00000 0.00000 0.00108 0.00108 4.42235 R9 4.42317 0.00000 0.00000 -0.00196 -0.00196 4.42121 R10 2.68437 0.00000 0.00000 0.00001 0.00001 2.68438 R11 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 R12 2.06657 0.00000 0.00000 -0.00002 -0.00002 2.06655 R13 2.61313 -0.00001 0.00000 -0.00002 -0.00002 2.61311 R14 2.66722 0.00001 0.00000 0.00000 0.00000 2.66723 R15 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R17 2.86228 0.00000 0.00000 -0.00003 -0.00003 2.86225 R18 2.61298 0.00001 0.00000 0.00005 0.00005 2.61303 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 R21 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R22 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07552 R23 2.07630 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.94356 0.00000 0.00000 0.00001 0.00001 2.94357 R25 2.07549 0.00001 0.00000 0.00005 0.00005 2.07554 R26 2.07628 0.00000 0.00000 0.00001 0.00001 2.07628 A1 1.90165 0.00000 0.00000 -0.00004 -0.00004 1.90161 A2 2.22117 0.00000 0.00000 -0.00019 -0.00019 2.22098 A3 2.03257 0.00000 0.00000 0.00009 0.00009 2.03266 A4 2.22067 0.00000 0.00000 0.00009 0.00009 2.22076 A5 1.90148 0.00000 0.00000 0.00005 0.00005 1.90153 A6 2.03252 0.00000 0.00000 0.00016 0.00016 2.03268 A7 1.84730 -0.00001 0.00000 -0.00008 -0.00008 1.84722 A8 1.15234 -0.00001 0.00000 -0.00034 -0.00034 1.15200 A9 1.81549 0.00000 0.00000 0.00005 0.00005 1.81554 A10 0.91677 0.00000 0.00000 -0.00001 -0.00001 0.91676 A11 1.81519 0.00000 0.00000 0.00026 0.00026 1.81545 A12 1.84734 0.00000 0.00000 -0.00009 -0.00009 1.84725 A13 1.87263 0.00000 0.00000 -0.00001 -0.00001 1.87262 A14 1.91787 0.00000 0.00000 0.00007 0.00007 1.91793 A15 1.91223 0.00000 0.00000 -0.00005 -0.00005 1.91218 A16 1.91801 0.00000 0.00000 -0.00003 -0.00003 1.91798 A17 1.91220 0.00000 0.00000 0.00001 0.00001 1.91221 A18 1.93002 0.00000 0.00000 0.00002 0.00002 1.93003 A19 2.06884 0.00000 0.00000 0.00008 0.00008 2.06891 A20 2.09674 0.00000 0.00000 -0.00005 -0.00005 2.09668 A21 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09025 A22 2.07689 0.00000 0.00000 0.00003 0.00003 2.07693 A23 2.10588 0.00000 0.00000 0.00016 0.00016 2.10604 A24 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A25 2.13915 0.00000 0.00000 0.00031 0.00031 2.13946 A26 1.46496 -0.00001 0.00000 -0.00016 -0.00016 1.46480 A27 1.44962 0.00000 0.00000 0.00018 0.00018 1.44980 A28 2.07696 0.00000 0.00000 0.00004 0.00004 2.07699 A29 2.10622 0.00000 0.00000 -0.00014 -0.00014 2.10608 A30 2.02375 0.00000 0.00000 -0.00004 -0.00004 2.02371 A31 2.06905 0.00000 0.00000 -0.00009 -0.00009 2.06896 A32 2.09021 0.00000 0.00000 0.00002 0.00002 2.09024 A33 2.09662 0.00000 0.00000 0.00005 0.00005 2.09668 A34 1.92273 0.00000 0.00000 0.00007 0.00007 1.92279 A35 1.88604 0.00000 0.00000 -0.00010 -0.00010 1.88594 A36 1.96917 0.00000 0.00000 0.00002 0.00002 1.96918 A37 1.83821 0.00000 0.00000 0.00002 0.00002 1.83823 A38 1.93668 0.00000 0.00000 0.00000 0.00000 1.93668 A39 1.90560 0.00000 0.00000 0.00000 0.00000 1.90559 A40 1.77359 0.00000 0.00000 -0.00059 -0.00059 1.77300 A41 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96917 A42 1.92279 0.00000 0.00000 -0.00008 -0.00008 1.92271 A43 1.88590 0.00000 0.00000 0.00009 0.00009 1.88599 A44 1.93664 0.00000 0.00000 0.00004 0.00004 1.93668 A45 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A46 1.83830 0.00000 0.00000 -0.00004 -0.00004 1.83825 A47 1.77266 -0.00001 0.00000 0.00053 0.00053 1.77319 D1 -2.59179 -0.00001 0.00000 -0.00054 -0.00054 -2.59233 D2 -0.00025 0.00000 0.00000 0.00009 0.00009 -0.00016 D3 0.00116 0.00000 0.00000 -0.00076 -0.00076 0.00040 D4 2.59271 0.00000 0.00000 -0.00013 -0.00013 2.59258 D5 0.18692 0.00000 0.00000 0.00021 0.00021 0.18714 D6 -2.47260 0.00000 0.00000 0.00051 0.00051 -2.47210 D7 1.92730 0.00000 0.00000 0.00039 0.00039 1.92768 D8 1.27935 0.00000 0.00000 0.00080 0.00080 1.28015 D9 -1.79779 0.00000 0.00000 0.00010 0.00010 -1.79768 D10 -2.44573 0.00001 0.00000 0.00051 0.00051 -2.44522 D11 -1.28152 0.00000 0.00000 0.00095 0.00095 -1.28057 D12 2.44512 -0.00001 0.00000 0.00031 0.00031 2.44543 D13 -0.18653 0.00000 0.00000 -0.00036 -0.00036 -0.18690 D14 2.47159 0.00000 0.00000 0.00017 0.00017 2.47176 D15 -0.30079 0.00000 0.00000 -0.00044 -0.00044 -0.30124 D16 1.78394 0.00000 0.00000 -0.00045 -0.00045 1.78348 D17 -2.37542 0.00000 0.00000 -0.00042 -0.00042 -2.37584 D18 0.12019 -0.00001 0.00000 -0.00035 -0.00035 0.11983 D19 2.22692 0.00000 0.00000 -0.00034 -0.00034 2.22658 D20 -2.01167 -0.00001 0.00000 -0.00038 -0.00038 -2.01205 D21 2.43194 0.00000 0.00000 0.00024 0.00024 2.43218 D22 -1.74452 0.00000 0.00000 0.00026 0.00026 -1.74426 D23 0.30008 0.00000 0.00000 0.00021 0.00021 0.30030 D24 0.34236 -0.00001 0.00000 -0.00093 -0.00093 0.34142 D25 -0.42587 0.00000 0.00000 -0.00027 -0.00027 -0.42615 D26 -0.34068 0.00000 0.00000 -0.00086 -0.00086 -0.34154 D27 0.30065 0.00000 0.00000 0.00050 0.00050 0.30115 D28 -1.78399 0.00000 0.00000 0.00044 0.00044 -1.78354 D29 2.37529 0.00000 0.00000 0.00044 0.00044 2.37573 D30 2.98754 0.00000 0.00000 -0.00026 -0.00026 2.98728 D31 -0.58134 0.00000 0.00000 0.00026 0.00026 -0.58108 D32 0.09559 0.00000 0.00000 -0.00028 -0.00028 0.09531 D33 2.80989 0.00000 0.00000 0.00024 0.00024 2.81014 D34 0.00007 0.00000 0.00000 0.00009 0.00009 0.00015 D35 -2.89304 0.00000 0.00000 0.00013 0.00013 -2.89291 D36 2.89297 0.00000 0.00000 0.00009 0.00009 2.89306 D37 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D38 0.55150 0.00000 0.00000 -0.00098 -0.00098 0.55052 D39 2.72647 0.00000 0.00000 -0.00101 -0.00101 2.72545 D40 -1.55700 0.00000 0.00000 -0.00106 -0.00106 -1.55806 D41 -3.00498 0.00000 0.00000 -0.00047 -0.00047 -3.00546 D42 -0.83002 0.00000 0.00000 -0.00050 -0.00050 -0.83052 D43 1.16970 0.00000 0.00000 -0.00055 -0.00055 1.16915 D44 -1.20392 -0.00001 0.00000 -0.00011 -0.00011 -1.20402 D45 1.68825 0.00000 0.00000 -0.00016 -0.00016 1.68810 D46 -2.98700 0.00000 0.00000 -0.00014 -0.00014 -2.98714 D47 -0.09483 0.00000 0.00000 -0.00018 -0.00018 -0.09502 D48 0.58060 0.00000 0.00000 0.00026 0.00026 0.58086 D49 -2.81042 0.00000 0.00000 0.00021 0.00021 -2.81020 D50 -0.56139 0.00000 0.00000 -0.00061 -0.00061 -0.56200 D51 -2.56106 0.00000 0.00000 -0.00061 -0.00061 -2.56166 D52 1.61356 0.00000 0.00000 -0.00054 -0.00054 1.61301 D53 -2.72442 0.00000 0.00000 -0.00105 -0.00105 -2.72547 D54 1.55911 0.00000 0.00000 -0.00105 -0.00105 1.55805 D55 -0.54947 0.00000 0.00000 -0.00099 -0.00099 -0.55046 D56 0.83083 0.00000 0.00000 -0.00068 -0.00068 0.83014 D57 -1.16883 0.00000 0.00000 -0.00068 -0.00068 -1.16952 D58 3.00578 0.00000 0.00000 -0.00062 -0.00062 3.00516 D59 0.61970 0.00000 0.00000 0.00036 0.00036 0.62006 D60 2.64952 0.00000 0.00000 0.00028 0.00028 2.64980 D61 -1.57379 0.00000 0.00000 0.00029 0.00029 -1.57351 D62 -0.00124 0.00000 0.00000 0.00124 0.00124 0.00000 D63 -2.16862 0.00000 0.00000 0.00134 0.00134 -2.16728 D64 2.09598 0.00000 0.00000 0.00136 0.00136 2.09734 D65 2.16607 0.00000 0.00000 0.00134 0.00134 2.16741 D66 -0.00131 0.00000 0.00000 0.00144 0.00144 0.00013 D67 -2.01990 0.00000 0.00000 0.00146 0.00146 -2.01844 D68 -2.09862 0.00000 0.00000 0.00136 0.00136 -2.09726 D69 2.01719 0.00000 0.00000 0.00146 0.00146 2.01865 D70 -0.00139 0.00000 0.00000 0.00148 0.00148 0.00008 D71 -0.61989 -0.00001 0.00000 0.00031 0.00031 -0.61959 D72 1.57365 0.00000 0.00000 0.00025 0.00025 1.57390 D73 -2.64963 0.00000 0.00000 0.00027 0.00027 -2.64936 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002304 0.001800 NO RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-2.993059D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750286 0.727994 -0.798903 2 6 0 0.705123 -0.650704 -0.903468 3 8 0 1.809592 1.084200 0.032317 4 1 0 0.462605 1.451186 -1.549650 5 1 0 0.374969 -1.232075 -1.753444 6 8 0 1.735093 -1.196151 -0.140739 7 6 0 2.563523 -0.103421 0.230065 8 1 0 3.467366 -0.084769 -0.404520 9 1 0 2.836414 -0.192403 1.285294 10 6 0 -0.852562 -0.793104 1.456547 11 6 0 -1.168501 -1.352713 0.232148 12 6 0 -1.080111 1.370796 0.439195 13 6 0 -0.806827 0.613536 1.563424 14 1 0 -0.423072 -1.408305 2.243185 15 1 0 -1.064948 -2.428746 0.101021 16 1 0 -0.906528 2.445314 0.471394 17 1 0 -0.342364 1.073915 2.431794 18 6 0 -2.083193 0.892008 -0.589724 19 1 0 -1.875519 1.353663 -1.564427 20 1 0 -3.074797 1.264227 -0.297533 21 6 0 -2.133580 -0.660366 -0.707750 22 1 0 -1.951199 -0.981946 -1.741989 23 1 0 -3.148548 -1.007748 -0.470357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383395 0.000000 3 O 1.392817 2.259521 0.000000 4 H 1.081383 2.212309 2.109898 0.000000 5 H 2.212212 1.081413 3.257639 2.692416 0.000000 6 O 2.259503 1.392876 2.288120 3.257706 2.109987 7 C 2.244517 2.244563 1.420549 3.161968 3.161951 8 H 2.863327 2.863427 2.074977 3.563575 3.563541 9 H 3.089165 3.089194 2.062530 4.046389 4.046426 10 C 3.157517 2.831313 3.555245 3.975389 3.464617 11 C 3.012332 2.300632 3.853247 3.700967 2.517822 12 C 2.301398 3.012685 2.932247 2.518321 3.701332 13 C 2.831659 3.157508 3.067811 3.464729 3.975492 14 H 3.898056 3.427566 4.010649 4.831844 4.079335 15 H 3.750993 2.702515 4.539657 4.484642 2.635228 16 H 2.703309 3.751399 3.069647 2.635799 4.485012 17 H 3.427966 3.898142 3.223121 4.079486 4.832015 18 C 2.845920 3.202047 3.946853 2.777630 3.450874 19 H 2.805769 3.333777 4.025201 2.340204 3.433142 20 H 3.894891 4.280411 4.898823 3.757122 4.500231 21 C 3.201958 2.845459 4.374907 3.450743 2.777255 22 H 3.333365 2.805153 4.643346 3.432721 2.339605 23 H 4.280379 3.894335 5.404819 4.500184 3.756568 6 7 8 9 10 6 O 0.000000 7 C 1.420510 0.000000 8 H 2.074975 1.104526 0.000000 9 H 2.062520 1.093571 1.806975 0.000000 10 C 3.067528 3.694531 4.756794 3.741486 0.000000 11 C 2.931623 3.935573 4.848122 4.300556 1.382799 12 C 3.853688 3.936130 4.848719 4.301005 2.401926 13 C 3.555348 3.694744 4.757012 3.741671 1.411435 14 H 3.222698 3.830813 4.888517 3.608355 1.087076 15 H 3.068871 4.311565 5.127541 4.650200 2.134920 16 H 4.540169 4.312255 5.128303 4.650764 3.385379 17 H 4.010854 3.831176 4.888892 3.608691 2.167295 18 C 4.375077 4.822334 5.638892 5.375330 2.922546 19 H 4.643808 5.004837 5.653396 5.719576 3.844649 20 H 5.404913 5.825759 6.680653 6.290432 3.499676 21 C 3.946543 4.822081 5.638604 5.375133 2.518493 22 H 4.024752 5.004349 5.652839 5.719183 3.387225 23 H 4.898376 5.825474 6.680310 6.290220 3.005092 11 12 13 14 15 11 C 0.000000 12 C 2.732797 0.000000 13 C 2.401924 1.382757 0.000000 14 H 2.145466 3.377793 2.167299 0.000000 15 H 1.088929 3.814592 3.385370 2.458083 0.000000 16 H 3.814561 1.088925 2.134920 4.268882 4.890679 17 H 3.377790 2.145428 1.087079 2.490683 4.268871 18 C 2.559474 1.514624 2.518472 4.009092 3.541379 19 H 3.324458 2.155798 3.387232 4.923005 4.211575 20 H 3.280686 2.129060 3.005037 4.541951 4.223315 21 C 1.514639 2.559472 2.922555 3.491886 2.218841 22 H 2.155760 3.324417 3.844594 4.289355 2.505067 23 H 2.129108 3.280730 3.499783 3.866778 2.585942 16 17 18 19 20 16 H 0.000000 17 H 2.458086 0.000000 18 C 2.218845 3.491869 0.000000 19 H 2.505038 4.289360 1.098317 0.000000 20 H 2.586041 3.866735 1.098727 1.746793 0.000000 21 C 3.541368 4.009105 1.557669 2.203815 2.181335 22 H 4.211474 4.922944 2.203824 2.343571 2.897278 23 H 4.223409 4.542077 2.181353 2.897214 2.279732 21 22 23 21 C 0.000000 22 H 1.098329 0.000000 23 H 1.098721 1.746814 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 0.755810 0.691563 -0.890150 2 6 0 0.755737 -0.691832 -0.889753 3 8 0 1.797121 1.144146 -0.083442 4 1 0 0.450434 1.345948 -1.695081 5 1 0 0.450553 -1.346468 -1.694594 6 8 0 1.797200 -1.143974 -0.082891 7 6 0 2.587395 0.000159 0.207626 8 1 0 3.494707 0.000061 -0.422266 9 1 0 2.855418 0.000439 1.267843 10 6 0 -0.813480 -0.705458 1.466877 11 6 0 -1.102465 -1.366351 0.287114 12 6 0 -1.103149 1.366446 0.286812 13 6 0 -0.813749 0.705977 1.466663 14 1 0 -0.370100 -1.244875 2.300050 15 1 0 -0.963441 -2.445284 0.238707 16 1 0 -0.964428 2.445395 0.238004 17 1 0 -0.370573 1.245808 2.299681 18 6 0 -2.082906 0.778532 -0.707430 19 1 0 -1.883182 1.171426 -1.713433 20 1 0 -3.088035 1.139328 -0.449082 21 6 0 -2.082522 -0.779137 -0.707269 22 1 0 -1.882474 -1.172144 -1.713178 23 1 0 -3.087479 -1.140404 -0.448934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533898 0.9990868 0.9274617 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1489553189 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000122 -0.000006 0.000068 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586533 A.U. after 7 cycles NFock= 7 Conv=0.74D-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 -0.000011333 -0.000002228 0.000009173 2 6 0.000001329 0.000001857 -0.000006489 3 8 0.000011869 -0.000006834 0.000006230 4 1 -0.000000425 0.000005512 -0.000008174 5 1 0.000009515 -0.000002798 0.000003870 6 8 -0.000001395 -0.000002065 -0.000001605 7 6 -0.000000240 0.000007711 0.000002452 8 1 -0.000001321 -0.000000407 0.000001214 9 1 0.000000049 -0.000000492 0.000002262 10 6 -0.000004809 -0.000003850 -0.000009408 11 6 -0.000002066 0.000007332 0.000011770 12 6 0.000003967 -0.000002075 -0.000009501 13 6 0.000001212 -0.000001240 0.000000807 14 1 -0.000001585 -0.000000173 0.000000165 15 1 -0.000000905 0.000001013 -0.000000726 16 1 -0.000001805 0.000000665 0.000001900 17 1 -0.000000579 -0.000000142 -0.000000371 18 6 -0.000006175 -0.000004114 0.000003750 19 1 0.000005524 0.000000779 -0.000001562 20 1 -0.000000435 0.000000174 -0.000003217 21 6 0.000001200 -0.000001987 -0.000003578 22 1 -0.000001853 0.000003376 0.000002223 23 1 0.000000261 -0.000000013 -0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011869 RMS 0.000004484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011617 RMS 0.000002205 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 6 8 9 10 11 14 15 16 17 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03484 0.00043 0.00276 0.00436 0.00568 Eigenvalues --- 0.00746 0.01022 0.01270 0.01376 0.01711 Eigenvalues --- 0.01868 0.02080 0.02322 0.02558 0.03144 Eigenvalues --- 0.03236 0.03478 0.03890 0.03991 0.04594 Eigenvalues --- 0.05727 0.06479 0.06668 0.07099 0.07534 Eigenvalues --- 0.07901 0.08040 0.09813 0.10493 0.10747 Eigenvalues --- 0.10889 0.11199 0.12206 0.12611 0.13992 Eigenvalues --- 0.16116 0.18059 0.19110 0.22199 0.23644 Eigenvalues --- 0.23846 0.24462 0.26056 0.26677 0.27545 Eigenvalues --- 0.28728 0.29429 0.29990 0.31153 0.32661 Eigenvalues --- 0.33216 0.34059 0.35166 0.35263 0.35392 Eigenvalues --- 0.35915 0.36254 0.38395 0.39450 0.40743 Eigenvalues --- 0.47765 0.53035 0.55146 Eigenvectors required to have negative eigenvalues: D4 D6 D1 D14 A8 1 -0.30245 0.28141 0.26015 -0.24627 -0.23445 R7 D48 D9 D38 D33 1 -0.19657 0.17696 -0.17517 0.17438 -0.16809 RFO step: Lambda0=1.329766158D-12 Lambda=-1.15816903D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020719 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R2 2.63204 0.00001 0.00000 0.00008 0.00008 2.63212 R3 2.04352 0.00001 0.00000 0.00003 0.00003 2.04355 R4 2.04357 0.00000 0.00000 -0.00002 -0.00002 2.04356 R5 2.63215 0.00000 0.00000 -0.00004 -0.00004 2.63212 R6 2.68445 -0.00001 0.00000 -0.00006 -0.00006 2.68439 R7 4.75894 0.00000 0.00000 -0.00021 -0.00021 4.75873 R8 4.42235 0.00000 0.00000 0.00014 0.00014 4.42249 R9 4.42121 0.00001 0.00000 0.00028 0.00028 4.42149 R10 2.68438 0.00000 0.00000 0.00003 0.00003 2.68441 R11 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R12 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R13 2.61311 -0.00001 0.00000 -0.00005 -0.00005 2.61307 R14 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R17 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R18 2.61303 0.00000 0.00000 0.00002 0.00002 2.61305 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94356 R25 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07552 R26 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 A1 1.90161 0.00000 0.00000 -0.00004 -0.00004 1.90157 A2 2.22098 0.00000 0.00000 -0.00007 -0.00007 2.22091 A3 2.03266 0.00000 0.00000 -0.00004 -0.00004 2.03262 A4 2.22076 0.00000 0.00000 0.00015 0.00015 2.22091 A5 1.90153 0.00000 0.00000 0.00002 0.00002 1.90155 A6 2.03268 0.00000 0.00000 -0.00005 -0.00005 2.03263 A7 1.84722 0.00000 0.00000 0.00002 0.00002 1.84724 A8 1.15200 0.00000 0.00000 -0.00015 -0.00015 1.15185 A9 1.81554 0.00000 0.00000 0.00003 0.00003 1.81557 A10 0.91676 0.00000 0.00000 0.00001 0.00001 0.91677 A11 1.81545 0.00000 0.00000 -0.00015 -0.00015 1.81531 A12 1.84725 0.00000 0.00000 -0.00001 -0.00001 1.84724 A13 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A14 1.91793 0.00000 0.00000 0.00000 0.00000 1.91794 A15 1.91218 0.00000 0.00000 0.00004 0.00004 1.91222 A16 1.91798 0.00000 0.00000 -0.00002 -0.00002 1.91796 A17 1.91221 0.00000 0.00000 -0.00002 -0.00002 1.91219 A18 1.93003 0.00000 0.00000 0.00001 0.00001 1.93004 A19 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 A20 2.09668 0.00000 0.00000 -0.00001 -0.00001 2.09667 A21 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A22 2.07693 0.00000 0.00000 0.00001 0.00001 2.07694 A23 2.10604 0.00000 0.00000 0.00006 0.00006 2.10611 A24 2.02368 0.00000 0.00000 -0.00001 -0.00001 2.02366 A25 2.13946 0.00000 0.00000 0.00014 0.00014 2.13960 A26 1.46480 0.00000 0.00000 0.00001 0.00001 1.46481 A27 1.44980 0.00000 0.00000 0.00005 0.00005 1.44985 A28 2.07699 0.00000 0.00000 -0.00004 -0.00004 2.07695 A29 2.10608 0.00000 0.00000 -0.00006 -0.00006 2.10602 A30 2.02371 0.00000 0.00000 0.00001 0.00001 2.02372 A31 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06894 A32 2.09024 0.00000 0.00000 0.00000 0.00000 2.09023 A33 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A34 1.92279 0.00000 0.00000 -0.00002 -0.00002 1.92277 A35 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A36 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96918 A37 1.83823 0.00000 0.00000 0.00003 0.00003 1.83826 A38 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93666 A39 1.90559 0.00000 0.00000 0.00002 0.00002 1.90561 A40 1.77300 0.00000 0.00000 -0.00011 -0.00011 1.77289 A41 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A42 1.92271 0.00000 0.00000 0.00002 0.00002 1.92273 A43 1.88599 0.00000 0.00000 0.00001 0.00001 1.88599 A44 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93666 A45 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A46 1.83825 0.00000 0.00000 -0.00002 -0.00002 1.83823 A47 1.77319 0.00001 0.00000 0.00014 0.00014 1.77333 D1 -2.59233 0.00000 0.00000 0.00004 0.00004 -2.59229 D2 -0.00016 0.00000 0.00000 0.00027 0.00027 0.00011 D3 0.00040 0.00000 0.00000 -0.00025 -0.00025 0.00015 D4 2.59258 0.00000 0.00000 -0.00003 -0.00003 2.59255 D5 0.18714 0.00000 0.00000 -0.00019 -0.00019 0.18695 D6 -2.47210 0.00000 0.00000 0.00008 0.00008 -2.47202 D7 1.92768 0.00000 0.00000 0.00030 0.00030 1.92798 D8 1.28015 0.00000 0.00000 0.00047 0.00047 1.28062 D9 -1.79768 0.00000 0.00000 -0.00002 -0.00002 -1.79770 D10 -2.44522 0.00000 0.00000 0.00015 0.00015 -2.44506 D11 -1.28057 0.00000 0.00000 0.00046 0.00046 -1.28010 D12 2.44543 0.00000 0.00000 0.00019 0.00019 2.44562 D13 -0.18690 0.00000 0.00000 -0.00022 -0.00022 -0.18712 D14 2.47176 0.00000 0.00000 0.00005 0.00005 2.47181 D15 -0.30124 0.00000 0.00000 0.00005 0.00005 -0.30119 D16 1.78348 0.00000 0.00000 0.00002 0.00002 1.78351 D17 -2.37584 0.00000 0.00000 0.00006 0.00006 -2.37578 D18 0.11983 0.00000 0.00000 -0.00021 -0.00021 0.11962 D19 2.22658 0.00000 0.00000 -0.00022 -0.00022 2.22637 D20 -2.01205 0.00000 0.00000 -0.00021 -0.00021 -2.01226 D21 2.43218 0.00000 0.00000 0.00005 0.00005 2.43222 D22 -1.74426 0.00000 0.00000 0.00004 0.00004 -1.74421 D23 0.30030 0.00000 0.00000 0.00005 0.00005 0.30035 D24 0.34142 0.00000 0.00000 -0.00035 -0.00035 0.34107 D25 -0.42615 0.00000 0.00000 -0.00006 -0.00006 -0.42621 D26 -0.34154 0.00000 0.00000 -0.00047 -0.00047 -0.34201 D27 0.30115 0.00000 0.00000 0.00011 0.00011 0.30125 D28 -1.78354 0.00000 0.00000 0.00011 0.00011 -1.78343 D29 2.37573 0.00000 0.00000 0.00014 0.00014 2.37587 D30 2.98728 0.00000 0.00000 -0.00002 -0.00002 2.98725 D31 -0.58108 0.00000 0.00000 0.00014 0.00014 -0.58094 D32 0.09531 0.00000 0.00000 -0.00007 -0.00007 0.09524 D33 2.81014 0.00000 0.00000 0.00010 0.00010 2.81023 D34 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00014 D35 -2.89291 0.00000 0.00000 0.00004 0.00004 -2.89287 D36 2.89306 0.00000 0.00000 0.00003 0.00003 2.89309 D37 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 D38 0.55052 0.00000 0.00000 -0.00037 -0.00037 0.55015 D39 2.72545 0.00000 0.00000 -0.00037 -0.00037 2.72509 D40 -1.55806 0.00000 0.00000 -0.00038 -0.00038 -1.55844 D41 -3.00546 0.00000 0.00000 -0.00020 -0.00020 -3.00566 D42 -0.83052 0.00000 0.00000 -0.00020 -0.00020 -0.83072 D43 1.16915 0.00000 0.00000 -0.00021 -0.00021 1.16894 D44 -1.20402 0.00000 0.00000 -0.00001 -0.00001 -1.20403 D45 1.68810 0.00000 0.00000 -0.00007 -0.00007 1.68803 D46 -2.98714 0.00000 0.00000 -0.00009 -0.00009 -2.98723 D47 -0.09502 0.00000 0.00000 -0.00015 -0.00015 -0.09517 D48 0.58086 0.00000 0.00000 0.00012 0.00012 0.58098 D49 -2.81020 0.00000 0.00000 0.00006 0.00006 -2.81014 D50 -0.56200 0.00000 0.00000 -0.00011 -0.00011 -0.56212 D51 -2.56166 0.00000 0.00000 -0.00014 -0.00014 -2.56180 D52 1.61301 0.00000 0.00000 -0.00016 -0.00016 1.61285 D53 -2.72547 0.00000 0.00000 -0.00030 -0.00030 -2.72577 D54 1.55805 0.00000 0.00000 -0.00033 -0.00033 1.55773 D55 -0.55046 0.00000 0.00000 -0.00035 -0.00035 -0.55081 D56 0.83014 0.00000 0.00000 -0.00008 -0.00008 0.83006 D57 -1.16952 0.00000 0.00000 -0.00011 -0.00011 -1.16963 D58 3.00516 0.00000 0.00000 -0.00013 -0.00013 3.00503 D59 0.62006 0.00000 0.00000 0.00006 0.00006 0.62013 D60 2.64980 0.00000 0.00000 0.00007 0.00007 2.64988 D61 -1.57351 0.00000 0.00000 0.00010 0.00010 -1.57340 D62 0.00000 0.00000 0.00000 0.00045 0.00045 0.00045 D63 -2.16728 0.00000 0.00000 0.00042 0.00042 -2.16685 D64 2.09734 0.00000 0.00000 0.00046 0.00046 2.09780 D65 2.16741 0.00000 0.00000 0.00040 0.00040 2.16780 D66 0.00013 0.00000 0.00000 0.00037 0.00037 0.00050 D67 -2.01844 0.00000 0.00000 0.00041 0.00041 -2.01803 D68 -2.09726 0.00000 0.00000 0.00043 0.00043 -2.09682 D69 2.01865 0.00000 0.00000 0.00041 0.00041 2.01906 D70 0.00008 0.00000 0.00000 0.00045 0.00045 0.00053 D71 -0.61959 0.00000 0.00000 0.00013 0.00013 -0.61945 D72 1.57390 0.00000 0.00000 0.00015 0.00015 1.57405 D73 -2.64936 0.00000 0.00000 0.00013 0.00013 -2.64923 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000837 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-5.790075D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3834 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3928 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0814 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3929 -DE/DX = 0.0 ! ! R6 R(3,7) 1.4205 -DE/DX = 0.0 ! ! R7 R(4,12) 2.5183 -DE/DX = 0.0 ! ! R8 R(4,19) 2.3402 -DE/DX = 0.0 ! ! R9 R(5,22) 2.3396 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4205 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1045 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0936 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,13) 1.4114 -DE/DX = 0.0 ! ! R15 R(10,14) 1.0871 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(11,21) 1.5146 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3828 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0889 -DE/DX = 0.0 ! ! R20 R(12,18) 1.5146 -DE/DX = 0.0 ! ! R21 R(13,17) 1.0871 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R24 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0983 -DE/DX = 0.0 ! ! R26 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9543 -DE/DX = 0.0 ! ! A2 A(2,1,4) 127.253 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4627 -DE/DX = 0.0 ! ! A4 A(1,2,5) 127.2399 -DE/DX = 0.0 ! ! A5 A(1,2,6) 108.9496 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.4638 -DE/DX = 0.0 ! ! A7 A(1,3,7) 105.8378 -DE/DX = 0.0 ! ! A8 A(1,4,12) 66.0048 -DE/DX = 0.0 ! ! A9 A(1,4,19) 104.0228 -DE/DX = 0.0 ! ! A10 A(12,4,19) 52.5264 -DE/DX = 0.0 ! ! A11 A(2,5,22) 104.0177 -DE/DX = 0.0 ! ! A12 A(2,6,7) 105.8398 -DE/DX = 0.0 ! ! A13 A(3,7,6) 107.2931 -DE/DX = 0.0 ! ! A14 A(3,7,8) 109.8894 -DE/DX = 0.0 ! ! A15 A(3,7,9) 109.5598 -DE/DX = 0.0 ! ! A16 A(6,7,8) 109.892 -DE/DX = 0.0 ! ! A17 A(6,7,9) 109.5617 -DE/DX = 0.0 ! ! A18 A(8,7,9) 110.5828 -DE/DX = 0.0 ! ! A19 A(11,10,13) 118.5398 -DE/DX = 0.0 ! ! A20 A(11,10,14) 120.1311 -DE/DX = 0.0 ! ! A21 A(13,10,14) 119.7623 -DE/DX = 0.0 ! ! A22 A(10,11,15) 118.9992 -DE/DX = 0.0 ! ! A23 A(10,11,21) 120.6672 -DE/DX = 0.0 ! ! A24 A(15,11,21) 115.9482 -DE/DX = 0.0 ! ! A25 A(4,12,13) 122.5819 -DE/DX = 0.0 ! ! A26 A(4,12,16) 83.9267 -DE/DX = 0.0 ! ! A27 A(4,12,18) 83.0673 -DE/DX = 0.0 ! ! A28 A(13,12,16) 119.0029 -DE/DX = 0.0 ! ! A29 A(13,12,18) 120.6695 -DE/DX = 0.0 ! ! A30 A(16,12,18) 115.9499 -DE/DX = 0.0 ! ! A31 A(10,13,12) 118.5428 -DE/DX = 0.0 ! ! A32 A(10,13,17) 119.7617 -DE/DX = 0.0 ! ! A33 A(12,13,17) 120.1307 -DE/DX = 0.0 ! ! A34 A(12,18,19) 110.1679 -DE/DX = 0.0 ! ! A35 A(12,18,20) 108.0562 -DE/DX = 0.0 ! ! A36 A(12,18,21) 112.8259 -DE/DX = 0.0 ! ! A37 A(19,18,20) 105.3228 -DE/DX = 0.0 ! ! A38 A(19,18,21) 110.9635 -DE/DX = 0.0 ! ! A39 A(20,18,21) 109.1824 -DE/DX = 0.0 ! ! A40 A(4,19,18) 101.5854 -DE/DX = 0.0 ! ! A41 A(11,21,18) 112.8251 -DE/DX = 0.0 ! ! A42 A(11,21,22) 110.163 -DE/DX = 0.0 ! ! A43 A(11,21,23) 108.0592 -DE/DX = 0.0 ! ! A44 A(18,21,22) 110.9635 -DE/DX = 0.0 ! ! A45 A(18,21,23) 109.1842 -DE/DX = 0.0 ! ! A46 A(22,21,23) 105.3241 -DE/DX = 0.0 ! ! A47 A(5,22,21) 101.5962 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -148.5296 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0089 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.023 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 148.5436 -DE/DX = 0.0 ! ! D5 D(2,1,3,7) 10.7221 -DE/DX = 0.0 ! ! D6 D(4,1,3,7) -141.6406 -DE/DX = 0.0 ! ! D7 D(2,1,4,12) 110.4481 -DE/DX = 0.0 ! ! D8 D(2,1,4,19) 73.3473 -DE/DX = 0.0 ! ! D9 D(3,1,4,12) -102.9997 -DE/DX = 0.0 ! ! D10 D(3,1,4,19) -140.1005 -DE/DX = 0.0 ! ! D11 D(1,2,5,22) -73.371 -DE/DX = 0.0 ! ! D12 D(6,2,5,22) 140.1128 -DE/DX = 0.0 ! ! D13 D(1,2,6,7) -10.7084 -DE/DX = 0.0 ! ! D14 D(5,2,6,7) 141.6215 -DE/DX = 0.0 ! ! D15 D(1,3,7,6) -17.2596 -DE/DX = 0.0 ! ! D16 D(1,3,7,8) 102.1861 -DE/DX = 0.0 ! ! D17 D(1,3,7,9) -136.1257 -DE/DX = 0.0 ! ! D18 D(1,4,12,13) 6.8659 -DE/DX = 0.0 ! ! D19 D(1,4,12,16) 127.5738 -DE/DX = 0.0 ! ! D20 D(1,4,12,18) -115.2819 -DE/DX = 0.0 ! ! D21 D(19,4,12,13) 139.3535 -DE/DX = 0.0 ! ! D22 D(19,4,12,16) -99.9386 -DE/DX = 0.0 ! ! D23 D(19,4,12,18) 17.2058 -DE/DX = 0.0 ! ! D24 D(1,4,19,18) 19.5621 -DE/DX = 0.0 ! ! D25 D(12,4,19,18) -24.4164 -DE/DX = 0.0 ! ! D26 D(2,5,22,21) -19.5688 -DE/DX = 0.0 ! ! D27 D(2,6,7,3) 17.2544 -DE/DX = 0.0 ! ! D28 D(2,6,7,8) -102.1896 -DE/DX = 0.0 ! ! D29 D(2,6,7,9) 136.1193 -DE/DX = 0.0 ! ! D30 D(13,10,11,15) 171.1583 -DE/DX = 0.0 ! ! D31 D(13,10,11,21) -33.2936 -DE/DX = 0.0 ! ! D32 D(14,10,11,15) 5.4609 -DE/DX = 0.0 ! ! D33 D(14,10,11,21) 161.009 -DE/DX = 0.0 ! ! D34 D(11,10,13,12) 0.0087 -DE/DX = 0.0 ! ! D35 D(11,10,13,17) -165.7516 -DE/DX = 0.0 ! ! D36 D(14,10,13,12) 165.7602 -DE/DX = 0.0 ! ! D37 D(14,10,13,17) -0.0001 -DE/DX = 0.0 ! ! D38 D(10,11,21,18) 31.5422 -DE/DX = 0.0 ! ! D39 D(10,11,21,22) 156.157 -DE/DX = 0.0 ! ! D40 D(10,11,21,23) -89.2702 -DE/DX = 0.0 ! ! D41 D(15,11,21,18) -172.1999 -DE/DX = 0.0 ! ! D42 D(15,11,21,22) -47.5852 -DE/DX = 0.0 ! ! D43 D(15,11,21,23) 66.9876 -DE/DX = 0.0 ! ! D44 D(4,12,13,10) -68.9854 -DE/DX = 0.0 ! ! D45 D(4,12,13,17) 96.7208 -DE/DX = 0.0 ! ! D46 D(16,12,13,10) -171.1504 -DE/DX = 0.0 ! ! D47 D(16,12,13,17) -5.4441 -DE/DX = 0.0 ! ! D48 D(18,12,13,10) 33.2809 -DE/DX = 0.0 ! ! D49 D(18,12,13,17) -161.0129 -DE/DX = 0.0 ! ! D50 D(4,12,18,19) -32.2003 -DE/DX = 0.0 ! ! D51 D(4,12,18,20) -146.7725 -DE/DX = 0.0 ! ! D52 D(4,12,18,21) 92.4188 -DE/DX = 0.0 ! ! D53 D(13,12,18,19) -156.1579 -DE/DX = 0.0 ! ! D54 D(13,12,18,20) 89.2699 -DE/DX = 0.0 ! ! D55 D(13,12,18,21) -31.5388 -DE/DX = 0.0 ! ! D56 D(16,12,18,19) 47.5638 -DE/DX = 0.0 ! ! D57 D(16,12,18,20) -67.0084 -DE/DX = 0.0 ! ! D58 D(16,12,18,21) 172.1828 -DE/DX = 0.0 ! ! D59 D(12,18,19,4) 35.5269 -DE/DX = 0.0 ! ! D60 D(20,18,19,4) 151.8225 -DE/DX = 0.0 ! ! D61 D(21,18,19,4) -90.1552 -DE/DX = 0.0 ! ! D62 D(12,18,21,11) 0.0003 -DE/DX = 0.0 ! ! D63 D(12,18,21,22) -124.1758 -DE/DX = 0.0 ! ! D64 D(12,18,21,23) 120.1689 -DE/DX = 0.0 ! ! D65 D(19,18,21,11) 124.1834 -DE/DX = 0.0 ! ! D66 D(19,18,21,22) 0.0073 -DE/DX = 0.0 ! ! D67 D(19,18,21,23) -115.648 -DE/DX = 0.0 ! ! D68 D(20,18,21,11) -120.1639 -DE/DX = 0.0 ! ! D69 D(20,18,21,22) 115.66 -DE/DX = 0.0 ! ! D70 D(20,18,21,23) 0.0047 -DE/DX = 0.0 ! ! D71 D(11,21,22,5) -35.4996 -DE/DX = 0.0 ! ! D72 D(18,21,22,5) 90.1778 -DE/DX = 0.0 ! ! D73 D(23,21,22,5) -151.7971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750286 0.727994 -0.798903 2 6 0 0.705123 -0.650704 -0.903468 3 8 0 1.809592 1.084200 0.032317 4 1 0 0.462605 1.451186 -1.549650 5 1 0 0.374969 -1.232075 -1.753444 6 8 0 1.735093 -1.196151 -0.140739 7 6 0 2.563523 -0.103421 0.230065 8 1 0 3.467366 -0.084769 -0.404520 9 1 0 2.836414 -0.192403 1.285294 10 6 0 -0.852562 -0.793104 1.456547 11 6 0 -1.168501 -1.352713 0.232148 12 6 0 -1.080111 1.370796 0.439195 13 6 0 -0.806827 0.613536 1.563424 14 1 0 -0.423072 -1.408305 2.243185 15 1 0 -1.064948 -2.428746 0.101021 16 1 0 -0.906528 2.445314 0.471394 17 1 0 -0.342364 1.073915 2.431794 18 6 0 -2.083193 0.892008 -0.589724 19 1 0 -1.875519 1.353663 -1.564427 20 1 0 -3.074797 1.264227 -0.297533 21 6 0 -2.133580 -0.660366 -0.707750 22 1 0 -1.951199 -0.981946 -1.741989 23 1 0 -3.148548 -1.007748 -0.470357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383395 0.000000 3 O 1.392817 2.259521 0.000000 4 H 1.081383 2.212309 2.109898 0.000000 5 H 2.212212 1.081413 3.257639 2.692416 0.000000 6 O 2.259503 1.392876 2.288120 3.257706 2.109987 7 C 2.244517 2.244563 1.420549 3.161968 3.161951 8 H 2.863327 2.863427 2.074977 3.563575 3.563541 9 H 3.089165 3.089194 2.062530 4.046389 4.046426 10 C 3.157517 2.831313 3.555245 3.975389 3.464617 11 C 3.012332 2.300632 3.853247 3.700967 2.517822 12 C 2.301398 3.012685 2.932247 2.518321 3.701332 13 C 2.831659 3.157508 3.067811 3.464729 3.975492 14 H 3.898056 3.427566 4.010649 4.831844 4.079335 15 H 3.750993 2.702515 4.539657 4.484642 2.635228 16 H 2.703309 3.751399 3.069647 2.635799 4.485012 17 H 3.427966 3.898142 3.223121 4.079486 4.832015 18 C 2.845920 3.202047 3.946853 2.777630 3.450874 19 H 2.805769 3.333777 4.025201 2.340204 3.433142 20 H 3.894891 4.280411 4.898823 3.757122 4.500231 21 C 3.201958 2.845459 4.374907 3.450743 2.777255 22 H 3.333365 2.805153 4.643346 3.432721 2.339605 23 H 4.280379 3.894335 5.404819 4.500184 3.756568 6 7 8 9 10 6 O 0.000000 7 C 1.420510 0.000000 8 H 2.074975 1.104526 0.000000 9 H 2.062520 1.093571 1.806975 0.000000 10 C 3.067528 3.694531 4.756794 3.741486 0.000000 11 C 2.931623 3.935573 4.848122 4.300556 1.382799 12 C 3.853688 3.936130 4.848719 4.301005 2.401926 13 C 3.555348 3.694744 4.757012 3.741671 1.411435 14 H 3.222698 3.830813 4.888517 3.608355 1.087076 15 H 3.068871 4.311565 5.127541 4.650200 2.134920 16 H 4.540169 4.312255 5.128303 4.650764 3.385379 17 H 4.010854 3.831176 4.888892 3.608691 2.167295 18 C 4.375077 4.822334 5.638892 5.375330 2.922546 19 H 4.643808 5.004837 5.653396 5.719576 3.844649 20 H 5.404913 5.825759 6.680653 6.290432 3.499676 21 C 3.946543 4.822081 5.638604 5.375133 2.518493 22 H 4.024752 5.004349 5.652839 5.719183 3.387225 23 H 4.898376 5.825474 6.680310 6.290220 3.005092 11 12 13 14 15 11 C 0.000000 12 C 2.732797 0.000000 13 C 2.401924 1.382757 0.000000 14 H 2.145466 3.377793 2.167299 0.000000 15 H 1.088929 3.814592 3.385370 2.458083 0.000000 16 H 3.814561 1.088925 2.134920 4.268882 4.890679 17 H 3.377790 2.145428 1.087079 2.490683 4.268871 18 C 2.559474 1.514624 2.518472 4.009092 3.541379 19 H 3.324458 2.155798 3.387232 4.923005 4.211575 20 H 3.280686 2.129060 3.005037 4.541951 4.223315 21 C 1.514639 2.559472 2.922555 3.491886 2.218841 22 H 2.155760 3.324417 3.844594 4.289355 2.505067 23 H 2.129108 3.280730 3.499783 3.866778 2.585942 16 17 18 19 20 16 H 0.000000 17 H 2.458086 0.000000 18 C 2.218845 3.491869 0.000000 19 H 2.505038 4.289360 1.098317 0.000000 20 H 2.586041 3.866735 1.098727 1.746793 0.000000 21 C 3.541368 4.009105 1.557669 2.203815 2.181335 22 H 4.211474 4.922944 2.203824 2.343571 2.897278 23 H 4.223409 4.542077 2.181353 2.897214 2.279732 21 22 23 21 C 0.000000 22 H 1.098329 0.000000 23 H 1.098721 1.746814 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 0.755810 0.691563 -0.890150 2 6 0 0.755737 -0.691832 -0.889753 3 8 0 1.797121 1.144146 -0.083442 4 1 0 0.450434 1.345948 -1.695081 5 1 0 0.450553 -1.346468 -1.694594 6 8 0 1.797200 -1.143974 -0.082891 7 6 0 2.587395 0.000159 0.207626 8 1 0 3.494707 0.000061 -0.422266 9 1 0 2.855418 0.000439 1.267843 10 6 0 -0.813480 -0.705458 1.466877 11 6 0 -1.102465 -1.366351 0.287114 12 6 0 -1.103149 1.366446 0.286812 13 6 0 -0.813749 0.705977 1.466663 14 1 0 -0.370100 -1.244875 2.300050 15 1 0 -0.963441 -2.445284 0.238707 16 1 0 -0.964428 2.445395 0.238004 17 1 0 -0.370573 1.245808 2.299681 18 6 0 -2.082906 0.778532 -0.707430 19 1 0 -1.883182 1.171426 -1.713433 20 1 0 -3.088035 1.139328 -0.449082 21 6 0 -2.082522 -0.779137 -0.707269 22 1 0 -1.882474 -1.172144 -1.713178 23 1 0 -3.087479 -1.140404 -0.448934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533898 0.9990868 0.9274617 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64147 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72547 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85910 0.86661 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89109 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07609 1.12046 1.12966 1.14033 Alpha virt. eigenvalues -- 1.14809 1.19963 1.20299 1.25153 1.28997 Alpha virt. eigenvalues -- 1.31434 1.32933 1.39993 1.41505 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48674 1.53314 1.56383 1.58417 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67988 1.73241 1.74688 Alpha virt. eigenvalues -- 1.75980 1.79214 1.85799 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05923 2.07782 Alpha virt. eigenvalues -- 2.09884 2.11356 2.18126 2.18375 2.23783 Alpha virt. eigenvalues -- 2.26188 2.27820 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48234 2.51089 2.55043 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80346 2.88870 2.89673 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01191 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37992 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 -0.00001 -0.00012 0.69994 0.70446 2 2S 0.00027 0.00010 -0.00037 0.03449 0.03572 3 2PX 0.00026 -0.00002 0.00006 0.00042 0.00032 4 2PY 0.00015 0.00005 0.00013 0.00028 -0.00006 5 2PZ 0.00023 0.00000 0.00003 0.00052 0.00061 6 3S -0.00209 -0.00007 0.00100 -0.00721 -0.01893 7 3PX -0.00108 0.00034 0.00084 0.00005 0.00002 8 3PY -0.00067 -0.00011 -0.00051 -0.00057 0.00447 9 3PZ -0.00100 0.00029 0.00071 -0.00059 -0.00249 10 4XX 0.00010 -0.00001 0.00012 -0.00636 -0.00613 11 4YY 0.00011 -0.00010 -0.00003 -0.00641 -0.00592 12 4ZZ 0.00005 -0.00004 -0.00006 -0.00633 -0.00609 13 4XY 0.00007 0.00003 -0.00004 0.00009 -0.00004 14 4XZ 0.00007 0.00000 0.00017 0.00020 0.00020 15 4YZ 0.00006 0.00004 0.00001 -0.00008 -0.00001 16 2 C 1S -0.00001 0.00000 -0.00012 0.70412 -0.70028 17 2S 0.00002 0.00029 -0.00037 0.03471 -0.03552 18 2PX -0.00009 0.00024 0.00006 0.00042 -0.00032 19 2PY 0.00000 -0.00015 -0.00013 -0.00028 -0.00007 20 2PZ -0.00006 0.00022 0.00003 0.00052 -0.00061 21 3S 0.00051 -0.00203 0.00100 -0.00733 0.01889 22 3PX 0.00063 -0.00094 0.00084 0.00005 -0.00002 23 3PY -0.00008 0.00067 0.00051 0.00054 0.00447 24 3PZ 0.00055 -0.00088 0.00071 -0.00061 0.00249 25 4XX -0.00004 0.00009 0.00012 -0.00640 0.00609 26 4YY -0.00012 0.00008 -0.00003 -0.00644 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0.00277 0.00736 0.05512 188 23 H 1S -0.00167 0.02754 0.08142 0.00963 0.00595 189 2S -0.00062 0.01033 0.05294 0.00576 0.00400 176 177 178 179 180 176 3S 0.31665 177 3PX 0.00000 0.08894 178 3PY 0.00000 0.00000 0.08741 179 3PZ 0.00000 0.00000 0.00000 0.08364 180 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 181 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 182 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.02945 0.00217 0.00757 0.05194 -0.00099 187 2S -0.00242 0.00261 0.00718 0.05288 -0.00306 188 23 H 1S 0.03249 0.05357 0.00703 0.00302 0.00518 189 2S 0.00683 0.05340 0.00609 0.00313 0.00546 181 182 183 184 185 181 4YY 0.00123 182 4ZZ -0.00010 0.00156 183 4XY 0.00000 0.00000 0.00089 184 4XZ 0.00000 0.00000 0.00000 0.00065 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 186 22 H 1S -0.00081 0.00520 0.00006 0.00045 0.00199 187 2S -0.00121 0.00568 0.00002 0.00009 0.00044 188 23 H 1S -0.00087 -0.00094 0.00173 0.00078 0.00010 189 2S -0.00158 -0.00261 0.00038 0.00015 0.00003 186 187 188 189 186 22 H 1S 0.21677 187 2S 0.11804 0.17242 188 23 H 1S -0.00052 -0.00875 0.21519 189 2S -0.00805 -0.02613 0.11332 0.15964 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.70369 3 2PX 0.60645 4 2PY 0.75456 5 2PZ 0.64394 6 3S 0.48902 7 3PX 0.27372 8 3PY 0.17605 9 3PZ 0.24780 10 4XX -0.00674 11 4YY 0.00491 12 4ZZ -0.00147 13 4XY 0.01212 14 4XZ 0.01183 15 4YZ 0.01347 16 2 C 1S 1.99220 17 2S 0.70367 18 2PX 0.60644 19 2PY 0.75459 20 2PZ 0.64390 21 3S 0.48909 22 3PX 0.27370 23 3PY 0.17609 24 3PZ 0.24781 25 4XX -0.00673 26 4YY 0.00492 27 4ZZ -0.00147 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 O 1S 1.99235 32 2S 0.89849 33 2PX 0.90464 34 2PY 0.96624 35 2PZ 1.04400 36 3S 1.01130 37 3PX 0.48634 38 3PY 0.56110 39 3PZ 0.60063 40 4XX 0.00298 41 4YY -0.00142 42 4ZZ -0.00756 43 4XY 0.00877 44 4XZ 0.00462 45 4YZ 0.00584 46 4 H 1S 0.52887 47 2S 0.31106 48 5 H 1S 0.52886 49 2S 0.31107 50 6 O 1S 1.99235 51 2S 0.89848 52 2PX 0.90463 53 2PY 0.96622 54 2PZ 1.04404 55 3S 1.01131 56 3PX 0.48633 57 3PY 0.56109 58 3PZ 0.60067 59 4XX 0.00299 60 4YY -0.00141 61 4ZZ -0.00756 62 4XY 0.00877 63 4XZ 0.00462 64 4YZ 0.00583 65 7 C 1S 1.99194 66 2S 0.71161 67 2PX 0.67634 68 2PY 0.53363 69 2PZ 0.77480 70 3S 0.44898 71 3PX 0.18882 72 3PY 0.10122 73 3PZ 0.28843 74 4XX 0.00762 75 4YY 0.00402 76 4ZZ 0.01051 77 4XY 0.02512 78 4XZ 0.01632 79 4YZ 0.01271 80 8 H 1S 0.54065 81 2S 0.33333 82 9 H 1S 0.54105 83 2S 0.30638 84 10 C 1S 1.99196 85 2S 0.70787 86 2PX 0.60697 87 2PY 0.74877 88 2PZ 0.72128 89 3S 0.49776 90 3PX 0.40283 91 3PY 0.20002 92 3PZ 0.21532 93 4XX -0.01975 94 4YY 0.00166 95 4ZZ 0.00313 96 4XY 0.00646 97 4XZ 0.00532 98 4YZ 0.01200 99 11 C 1S 1.99262 100 2S 0.70375 101 2PX 0.60227 102 2PY 0.72573 103 2PZ 0.69716 104 3S 0.58681 105 3PX 0.33967 106 3PY 0.24546 107 3PZ 0.24618 108 4XX -0.01606 109 4YY 0.01165 110 4ZZ -0.00554 111 4XY 0.00345 112 4XZ 0.00784 113 4YZ 0.00693 114 12 C 1S 1.99262 115 2S 0.70375 116 2PX 0.60226 117 2PY 0.72573 118 2PZ 0.69718 119 3S 0.58676 120 3PX 0.33974 121 3PY 0.24540 122 3PZ 0.24619 123 4XX -0.01607 124 4YY 0.01166 125 4ZZ -0.00554 126 4XY 0.00345 127 4XZ 0.00783 128 4YZ 0.00693 129 13 C 1S 1.99196 130 2S 0.70788 131 2PX 0.60696 132 2PY 0.74878 133 2PZ 0.72129 134 3S 0.49775 135 3PX 0.40282 136 3PY 0.20002 137 3PZ 0.21533 138 4XX -0.01975 139 4YY 0.00166 140 4ZZ 0.00312 141 4XY 0.00646 142 4XZ 0.00532 143 4YZ 0.01200 144 14 H 1S 0.53326 145 2S 0.34345 146 15 H 1S 0.53316 147 2S 0.34211 148 16 H 1S 0.53316 149 2S 0.34212 150 17 H 1S 0.53326 151 2S 0.34345 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70886 155 2PY 0.68424 156 2PZ 0.71025 157 3S 0.58577 158 3PX 0.31164 159 3PY 0.27241 160 3PZ 0.30476 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00713 165 4XZ 0.00535 166 4YZ 0.00752 167 19 H 1S 0.53342 168 2S 0.33923 169 20 H 1S 0.52925 170 2S 0.32172 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70886 174 2PY 0.68425 175 2PZ 0.71023 176 3S 0.58576 177 3PX 0.31160 178 3PY 0.27244 179 3PZ 0.30474 180 4XX 0.00442 181 4YY -0.00230 182 4ZZ 0.00462 183 4XY 0.00714 184 4XZ 0.00536 185 4YZ 0.00752 186 22 H 1S 0.53342 187 2S 0.33925 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925737 0.511394 0.232669 0.363425 -0.045549 -0.040893 2 C 0.511394 4.925865 -0.040895 -0.045554 0.363401 0.232633 3 O 0.232669 -0.040895 8.198825 -0.034868 0.002095 -0.046010 4 H 0.363425 -0.045554 -0.034868 0.566922 -0.000242 0.002095 5 H -0.045549 0.363401 0.002095 -0.000242 0.566971 -0.034861 6 O -0.040893 0.232633 -0.046010 0.002095 -0.034861 8.198900 7 C -0.062509 -0.062516 0.265656 0.005513 0.005510 0.265680 8 H 0.005052 0.005054 -0.050463 0.000720 0.000721 -0.050467 9 H 0.005086 0.005084 -0.034084 -0.000316 -0.000316 -0.034089 10 C -0.027150 -0.014303 0.002498 0.001156 -0.000240 0.001625 11 C -0.005108 0.108720 -0.000064 0.001567 -0.025408 -0.020462 12 C 0.108648 -0.005089 -0.020433 -0.025368 0.001566 -0.000063 13 C -0.014252 -0.027127 0.001624 -0.000243 0.001155 0.002492 14 H 0.000247 0.000046 -0.000013 0.000012 -0.000105 0.000456 15 H 0.000946 -0.008934 -0.000014 -0.000045 0.000006 0.000695 16 H -0.008919 0.000943 0.000694 0.000008 -0.000045 -0.000014 17 H 0.000048 0.000247 0.000453 -0.000105 0.000012 -0.000013 18 C -0.016308 -0.008675 0.000366 -0.002064 0.000177 0.000172 19 H -0.005287 0.000463 0.000142 0.007907 -0.000511 -0.000004 20 H 0.002105 0.000388 -0.000024 -0.000275 0.000014 -0.000001 21 C -0.008681 -0.016357 0.000172 0.000178 -0.002068 0.000368 22 H 0.000464 -0.005292 -0.000004 -0.000511 0.007920 0.000142 23 H 0.000388 0.002108 -0.000001 0.000014 -0.000275 -0.000024 7 8 9 10 11 12 1 C -0.062509 0.005052 0.005086 -0.027150 -0.005108 0.108648 2 C -0.062516 0.005054 0.005084 -0.014303 0.108720 -0.005089 3 O 0.265656 -0.050463 -0.034084 0.002498 -0.000064 -0.020433 4 H 0.005513 0.000720 -0.000316 0.001156 0.001567 -0.025368 5 H 0.005510 0.000721 -0.000316 -0.000240 -0.025408 0.001566 6 O 0.265680 -0.050467 -0.034089 0.001625 -0.020462 -0.000063 7 C 4.653395 0.344927 0.370047 0.002095 0.001063 0.001061 8 H 0.344927 0.685935 -0.067653 0.000173 -0.000105 -0.000104 9 H 0.370047 -0.067653 0.603095 -0.000027 0.000223 0.000223 10 C 0.002095 0.000173 -0.000027 4.863813 0.567526 -0.040459 11 C 0.001063 -0.000105 0.000223 0.567526 4.996813 -0.023077 12 C 0.001061 -0.000104 0.000223 -0.040459 -0.023077 4.996698 13 C 0.002092 0.000173 -0.000027 0.513841 -0.040447 0.567590 14 H 0.000109 0.000002 0.000088 0.366955 -0.049075 0.005863 15 H -0.000074 0.000000 0.000003 -0.038389 0.361726 0.000197 16 H -0.000074 0.000000 0.000003 0.007058 0.000197 0.361730 17 H 0.000109 0.000002 0.000088 -0.050073 0.005862 -0.049078 18 C 0.000003 0.000003 -0.000003 -0.030117 -0.035089 0.371254 19 H -0.000011 0.000001 -0.000001 0.000899 0.001629 -0.037699 20 H 0.000000 0.000000 0.000000 0.001828 0.002206 -0.034299 21 C 0.000003 0.000003 -0.000003 -0.024794 0.371221 -0.035093 22 H -0.000011 0.000001 -0.000001 0.003490 -0.037719 0.001629 23 H 0.000000 0.000000 0.000000 -0.005805 -0.034280 0.002205 13 14 15 16 17 18 1 C -0.014252 0.000247 0.000946 -0.008919 0.000048 -0.016308 2 C -0.027127 0.000046 -0.008934 0.000943 0.000247 -0.008675 3 O 0.001624 -0.000013 -0.000014 0.000694 0.000453 0.000366 4 H -0.000243 0.000012 -0.000045 0.000008 -0.000105 -0.002064 5 H 0.001155 -0.000105 0.000006 -0.000045 0.000012 0.000177 6 O 0.002492 0.000456 0.000695 -0.000014 -0.000013 0.000172 7 C 0.002092 0.000109 -0.000074 -0.000074 0.000109 0.000003 8 H 0.000173 0.000002 0.000000 0.000000 0.000002 0.000003 9 H -0.000027 0.000088 0.000003 0.000003 0.000088 -0.000003 10 C 0.513841 0.366955 -0.038389 0.007058 -0.050073 -0.030117 11 C -0.040447 -0.049075 0.361726 0.000197 0.005862 -0.035089 12 C 0.567590 0.005863 0.000197 0.361730 -0.049078 0.371254 13 C 4.863684 -0.050068 0.007059 -0.038391 0.366953 -0.024800 14 H -0.050068 0.612032 -0.007910 -0.000146 -0.007056 -0.000116 15 H 0.007059 -0.007910 0.610153 -0.000003 -0.000146 0.005215 16 H -0.038391 -0.000146 -0.000003 0.610156 -0.007911 -0.053192 17 H 0.366953 -0.007056 -0.000146 -0.007911 0.612044 0.005622 18 C -0.024800 -0.000116 0.005215 -0.053192 0.005622 5.075052 19 H 0.003489 0.000016 -0.000165 -0.001213 -0.000185 0.356915 20 H -0.005808 -0.000002 -0.000109 -0.000540 -0.000064 0.368645 21 C -0.030117 0.005621 -0.053188 0.005215 -0.000116 0.329146 22 H 0.000899 -0.000185 -0.001210 -0.000165 0.000016 -0.028744 23 H 0.001827 -0.000064 -0.000544 -0.000109 -0.000002 -0.035150 19 20 21 22 23 1 C -0.005287 0.002105 -0.008681 0.000464 0.000388 2 C 0.000463 0.000388 -0.016357 -0.005292 0.002108 3 O 0.000142 -0.000024 0.000172 -0.000004 -0.000001 4 H 0.007907 -0.000275 0.000178 -0.000511 0.000014 5 H -0.000511 0.000014 -0.002068 0.007920 -0.000275 6 O -0.000004 -0.000001 0.000368 0.000142 -0.000024 7 C -0.000011 0.000000 0.000003 -0.000011 0.000000 8 H 0.000001 0.000000 0.000003 0.000001 0.000000 9 H -0.000001 0.000000 -0.000003 -0.000001 0.000000 10 C 0.000899 0.001828 -0.024794 0.003490 -0.005805 11 C 0.001629 0.002206 0.371221 -0.037719 -0.034280 12 C -0.037699 -0.034299 -0.035093 0.001629 0.002205 13 C 0.003489 -0.005808 -0.030117 0.000899 0.001827 14 H 0.000016 -0.000002 0.005621 -0.000185 -0.000064 15 H -0.000165 -0.000109 -0.053188 -0.001210 -0.000544 16 H -0.001213 -0.000540 0.005215 -0.000165 -0.000109 17 H -0.000185 -0.000064 -0.000116 0.000016 -0.000002 18 C 0.356915 0.368645 0.329146 -0.028744 -0.035150 19 H 0.625233 -0.043453 -0.028742 -0.011486 0.004710 20 H -0.043453 0.601487 -0.035160 0.004712 -0.010679 21 C -0.028742 -0.035160 5.075128 0.356905 0.368635 22 H -0.011486 0.004712 0.356905 0.625263 -0.043448 23 H 0.004710 -0.010679 0.368635 -0.043448 0.601468 Mulliken charges: 1 1 C 0.078446 2 C 0.078393 3 O -0.478323 4 H 0.160074 5 H 0.160071 6 O -0.478359 7 C 0.207930 8 H 0.126024 9 H 0.152577 10 C -0.101599 11 C -0.147919 12 C -0.147902 13 C -0.101602 14 H 0.123296 15 H 0.124732 16 H 0.124718 17 H 0.123294 18 C -0.278312 19 H 0.127351 20 H 0.149028 21 C -0.278277 22 H 0.127335 23 H 0.149025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238520 2 C 0.238464 3 O -0.478323 6 O -0.478359 7 C 0.486531 10 C 0.021696 11 C -0.023187 12 C -0.023184 13 C 0.021693 18 C -0.001933 21 C -0.001917 Electronic spatial extent (au): = 1485.1354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= -0.0001 Z= -1.0839 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5581 YY= -66.3032 ZZ= -62.1439 XY= 0.0005 XZ= 2.8250 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4436 YY= -2.3014 ZZ= 1.8578 XY= 0.0005 XZ= 2.8250 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7692 YYY= -0.0007 ZZZ= -0.9047 XYY= -4.0789 XXY= 0.0026 XXZ= 0.4505 XZZ= 11.0203 YZZ= 0.0036 YYZ= -2.8065 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8527 YYYY= -453.5222 ZZZZ= -374.8292 XXXY= 0.0140 XXXZ= 18.8552 YYYX= -0.0045 YYYZ= -0.0001 ZZZX= 10.3959 ZZZY= -0.0041 XXYY= -281.2145 XXZZ= -255.2216 YYZZ= -134.5026 XXYZ= 0.0028 YYXZ= 1.1877 ZZXY= -0.0006 N-N= 6.491489553189D+02 E-N=-2.463405587132D+03 KE= 4.958692857256D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168160 29.026279 2 O -19.168143 29.026339 3 O -10.286024 15.888300 4 O -10.237378 15.880865 5 O -10.236771 15.892190 6 O -10.185785 15.881677 7 O -10.185614 15.887773 8 O -10.184999 15.890855 9 O -10.184980 15.885559 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102115 2.290478 13 O -1.006412 2.783782 14 O -0.830581 1.393769 15 O -0.761103 1.732923 16 O -0.735991 1.473511 17 O -0.729958 1.511899 18 O -0.641466 1.871423 19 O -0.607855 1.697243 20 O -0.606734 1.504659 21 O -0.585295 1.405899 22 O -0.528814 1.344193 23 O -0.500668 1.235623 24 O -0.494692 0.988547 25 O -0.470845 1.372469 26 O -0.453097 1.129898 27 O -0.451445 1.557994 28 O -0.439880 1.455751 29 O -0.408472 1.373778 30 O -0.397518 1.222874 31 O -0.388484 1.335318 32 O -0.379533 1.737885 33 O -0.362679 1.577203 34 O -0.351211 2.030720 35 O -0.345831 1.372182 36 O -0.328513 2.080256 37 O -0.322522 1.474297 38 O -0.317249 1.376127 39 O -0.274651 1.485630 40 O -0.196480 1.364468 41 O -0.190510 1.731304 42 V -0.004619 1.485942 43 V 0.015438 1.609492 44 V 0.081000 0.915246 45 V 0.109309 1.687722 46 V 0.112677 1.183706 47 V 0.119647 0.934075 48 V 0.130579 1.027787 49 V 0.133834 1.168644 50 V 0.145656 1.769709 51 V 0.154511 1.476283 52 V 0.169647 1.340483 53 V 0.171653 1.165869 54 V 0.175190 1.480964 55 V 0.180018 1.674076 56 V 0.197239 1.279980 57 V 0.202997 1.210210 58 V 0.212501 2.247272 59 V 0.242898 1.377319 60 V 0.243184 1.426409 61 V 0.247894 1.298391 62 V 0.305770 1.659866 63 V 0.317427 1.461587 64 V 0.328677 1.784321 65 V 0.375848 2.420560 66 V 0.435525 1.974873 67 V 0.470779 1.836033 68 V 0.482676 1.849545 69 V 0.487317 1.723908 70 V 0.505736 1.943414 71 V 0.530409 2.089607 72 V 0.534090 2.108351 73 V 0.546820 2.682765 74 V 0.570174 2.010592 75 V 0.573648 2.105124 76 V 0.582501 1.893102 77 V 0.582921 2.333050 78 V 0.605969 2.037475 79 V 0.626454 1.941526 80 V 0.646686 2.544761 81 V 0.651719 2.585704 82 V 0.680281 2.396482 83 V 0.691779 2.207527 84 V 0.725475 2.419932 85 V 0.738155 2.502958 86 V 0.747120 2.102236 87 V 0.763060 2.595388 88 V 0.804860 2.689980 89 V 0.813036 2.493411 90 V 0.824732 2.636163 91 V 0.835677 2.550296 92 V 0.847810 2.543730 93 V 0.849114 2.717507 94 V 0.859103 2.467583 95 V 0.866607 2.758933 96 V 0.882289 2.477103 97 V 0.888053 2.763392 98 V 0.891085 2.716555 99 V 0.897247 2.421040 100 V 0.904019 2.640441 101 V 0.919501 2.645855 102 V 0.950546 2.581715 103 V 0.962275 2.723148 104 V 0.973368 2.502698 105 V 0.985612 2.701656 106 V 1.011364 2.627009 107 V 1.053431 2.444113 108 V 1.076094 2.863460 109 V 1.120461 2.670189 110 V 1.129664 2.448876 111 V 1.140326 2.491346 112 V 1.148093 2.912376 113 V 1.199628 2.731632 114 V 1.202995 2.410037 115 V 1.251525 2.443059 116 V 1.289966 2.614191 117 V 1.314343 3.088624 118 V 1.329329 2.513778 119 V 1.399931 2.550941 120 V 1.415050 2.593827 121 V 1.441403 2.613816 122 V 1.462971 2.614725 123 V 1.486736 2.665615 124 V 1.533144 2.751272 125 V 1.563834 2.815653 126 V 1.584167 2.784689 127 V 1.629004 2.826469 128 V 1.644016 2.794639 129 V 1.679877 2.875146 130 V 1.732413 2.883831 131 V 1.746878 2.873402 132 V 1.759804 3.108718 133 V 1.792142 3.008158 134 V 1.857985 3.081137 135 V 1.870915 3.167620 136 V 1.893803 3.375252 137 V 1.898640 3.266105 138 V 1.944178 3.272878 139 V 1.961284 3.454134 140 V 1.963134 3.439776 141 V 1.988868 3.731355 142 V 2.013148 3.677648 143 V 2.015462 3.676163 144 V 2.023241 3.500458 145 V 2.059234 3.569092 146 V 2.077816 3.498375 147 V 2.098837 3.469793 148 V 2.113563 3.535428 149 V 2.181257 3.674342 150 V 2.183753 3.631614 151 V 2.237832 3.551397 152 V 2.261885 3.625869 153 V 2.278195 3.580836 154 V 2.279619 3.533977 155 V 2.316276 3.724473 156 V 2.318609 3.591505 157 V 2.372386 3.754108 158 V 2.414590 3.847192 159 V 2.448604 3.809358 160 V 2.459894 3.794961 161 V 2.464070 3.874438 162 V 2.482338 3.840208 163 V 2.510887 4.035269 164 V 2.550432 3.953383 165 V 2.590782 4.382917 166 V 2.633655 4.414772 167 V 2.648741 4.252927 168 V 2.674127 4.230528 169 V 2.691905 4.389535 170 V 2.701501 4.314859 171 V 2.754747 4.306789 172 V 2.767610 4.287663 173 V 2.803463 4.638525 174 V 2.888697 4.501916 175 V 2.896732 4.660052 176 V 2.943391 4.756880 177 V 3.132752 4.935194 178 V 3.137587 4.878801 179 V 4.011910 10.923940 180 V 4.124332 10.774119 181 V 4.127735 10.127371 182 V 4.223129 10.317941 183 V 4.288350 10.231815 184 V 4.360762 10.435624 185 V 4.379916 10.329746 186 V 4.448624 10.394560 187 V 4.509012 10.502742 188 V 4.603261 10.567489 189 V 4.870962 11.529715 Total kinetic energy from orbitals= 4.958692857256D+02 1\1\GINC-CX1-1-10-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\18-Jan-201 7\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity g fprint integral=grid=ultrafine pop=full\\Title Card Required\\0,1\C,0. 7502858242,0.7279936454,-0.7989031114\C,0.7051233692,-0.6507042337,-0. 9034680864\O,1.8095918719,1.0841996321,0.0323165047\H,0.4626052646,1.4 511862156,-1.5496498644\H,0.3749687322,-1.232075083,-1.7534441963\O,1. 7350929472,-1.1961505349,-0.1407393871\C,2.563522931,-0.1034212392,0.2 300648032\H,3.4673659172,-0.0847685638,-0.4045203948\H,2.836414026,-0. 1924027017,1.2852943409\C,-0.8525623884,-0.7931036059,1.4565466477\C,- 1.1685008552,-1.35271252,0.2321478041\C,-1.0801112024,1.3707962792,0.4 391946774\C,-0.8068273318,0.6135360872,1.5634238279\H,-0.4230720792,-1 .4083048713,2.24318525\H,-1.0649477951,-2.4287464181,0.1010213944\H,-0 .9065281515,2.4453143791,0.4713937396\H,-0.3423637287,1.0739145329,2.4 317940547\C,-2.0831930334,0.8920079489,-0.589723923\H,-1.8755193875,1. 353662644,-1.5644268992\H,-3.0747969833,1.2642268892,-0.2975333287\C,- 2.1335804467,-0.6603656358,-0.7077498853\H,-1.9511987764,-0.9819459079 ,-1.7419889941\H,-3.1485477239,-1.0077479383,-0.4703569737\\Version=ES 64L-G09RevD.01\State=1-A\HF=-500.4905865\RMSD=7.364e-09\RMSF=4.484e-06 \Dipole=-0.0521906,0.0340196,-0.4248213\Quadrupole=0.3475111,-1.680933 2,1.3334221,-0.2262861,2.0929302,-0.299457\PG=C01 [X(C9H12O2)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 1 hours 54 minutes 55.1 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Jan 18 17:48:49 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=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=3,18=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,0,0.7502858242,0.7279936454,-0.7989031114 C,0,0.7051233692,-0.6507042337,-0.9034680864 O,0,1.8095918719,1.0841996321,0.0323165047 H,0,0.4626052646,1.4511862156,-1.5496498644 H,0,0.3749687322,-1.232075083,-1.7534441963 O,0,1.7350929472,-1.1961505349,-0.1407393871 C,0,2.563522931,-0.1034212392,0.2300648032 H,0,3.4673659172,-0.0847685638,-0.4045203948 H,0,2.836414026,-0.1924027017,1.2852943409 C,0,-0.8525623884,-0.7931036059,1.4565466477 C,0,-1.1685008552,-1.35271252,0.2321478041 C,0,-1.0801112024,1.3707962792,0.4391946774 C,0,-0.8068273318,0.6135360872,1.5634238279 H,0,-0.4230720792,-1.4083048713,2.24318525 H,0,-1.0649477951,-2.4287464181,0.1010213944 H,0,-0.9065281515,2.4453143791,0.4713937396 H,0,-0.3423637287,1.0739145329,2.4317940547 C,0,-2.0831930334,0.8920079489,-0.589723923 H,0,-1.8755193875,1.353662644,-1.5644268992 H,0,-3.0747969833,1.2642268892,-0.2975333287 C,0,-2.1335804467,-0.6603656358,-0.7077498853 H,0,-1.9511987764,-0.9819459079,-1.7419889941 H,0,-3.1485477239,-1.0077479383,-0.4703569737 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3834 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3928 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0814 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0814 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3929 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.4205 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.5183 calculate D2E/DX2 analytically ! ! R8 R(4,19) 2.3402 calculate D2E/DX2 analytically ! ! R9 R(5,22) 2.3396 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4205 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1045 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0936 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(11,21) 1.5146 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3828 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.5146 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.0871 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.5577 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.0983 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9543 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 127.253 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 116.4627 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 127.2399 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 108.9496 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 116.4638 calculate D2E/DX2 analytically ! ! A7 A(1,3,7) 105.8378 calculate D2E/DX2 analytically ! ! A8 A(1,4,12) 66.0048 calculate D2E/DX2 analytically ! ! A9 A(1,4,19) 104.0228 calculate D2E/DX2 analytically ! ! A10 A(12,4,19) 52.5264 calculate D2E/DX2 analytically ! ! A11 A(2,5,22) 104.0177 calculate D2E/DX2 analytically ! ! A12 A(2,6,7) 105.8398 calculate D2E/DX2 analytically ! ! A13 A(3,7,6) 107.2931 calculate D2E/DX2 analytically ! ! A14 A(3,7,8) 109.8894 calculate D2E/DX2 analytically ! ! A15 A(3,7,9) 109.5598 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 109.892 calculate D2E/DX2 analytically ! ! A17 A(6,7,9) 109.5617 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 110.5828 calculate D2E/DX2 analytically ! ! A19 A(11,10,13) 118.5398 calculate D2E/DX2 analytically ! ! A20 A(11,10,14) 120.1311 calculate D2E/DX2 analytically ! ! A21 A(13,10,14) 119.7623 calculate D2E/DX2 analytically ! ! A22 A(10,11,15) 118.9992 calculate D2E/DX2 analytically ! ! A23 A(10,11,21) 120.6672 calculate D2E/DX2 analytically ! ! A24 A(15,11,21) 115.9482 calculate D2E/DX2 analytically ! ! A25 A(4,12,13) 122.5819 calculate D2E/DX2 analytically ! ! A26 A(4,12,16) 83.9267 calculate D2E/DX2 analytically ! ! A27 A(4,12,18) 83.0673 calculate D2E/DX2 analytically ! ! A28 A(13,12,16) 119.0029 calculate D2E/DX2 analytically ! ! A29 A(13,12,18) 120.6695 calculate D2E/DX2 analytically ! ! A30 A(16,12,18) 115.9499 calculate D2E/DX2 analytically ! ! A31 A(10,13,12) 118.5428 calculate D2E/DX2 analytically ! ! A32 A(10,13,17) 119.7617 calculate D2E/DX2 analytically ! ! A33 A(12,13,17) 120.1307 calculate D2E/DX2 analytically ! ! A34 A(12,18,19) 110.1679 calculate D2E/DX2 analytically ! ! A35 A(12,18,20) 108.0562 calculate D2E/DX2 analytically ! ! A36 A(12,18,21) 112.8259 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 105.3228 calculate D2E/DX2 analytically ! ! A38 A(19,18,21) 110.9635 calculate D2E/DX2 analytically ! ! A39 A(20,18,21) 109.1824 calculate D2E/DX2 analytically ! ! A40 A(4,19,18) 101.5854 calculate D2E/DX2 analytically ! ! A41 A(11,21,18) 112.8251 calculate D2E/DX2 analytically ! ! A42 A(11,21,22) 110.163 calculate D2E/DX2 analytically ! ! A43 A(11,21,23) 108.0592 calculate D2E/DX2 analytically ! ! A44 A(18,21,22) 110.9635 calculate D2E/DX2 analytically ! ! A45 A(18,21,23) 109.1842 calculate D2E/DX2 analytically ! ! A46 A(22,21,23) 105.3241 calculate D2E/DX2 analytically ! ! A47 A(5,22,21) 101.5962 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -148.5296 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.0089 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.023 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 148.5436 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,7) 10.7221 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,7) -141.6406 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,12) 110.4481 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,19) 73.3473 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,12) -102.9997 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,19) -140.1005 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,22) -73.371 calculate D2E/DX2 analytically ! ! D12 D(6,2,5,22) 140.1128 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,7) -10.7084 calculate D2E/DX2 analytically ! ! D14 D(5,2,6,7) 141.6215 calculate D2E/DX2 analytically ! ! D15 D(1,3,7,6) -17.2596 calculate D2E/DX2 analytically ! ! D16 D(1,3,7,8) 102.1861 calculate D2E/DX2 analytically ! ! D17 D(1,3,7,9) -136.1257 calculate D2E/DX2 analytically ! ! D18 D(1,4,12,13) 6.8659 calculate D2E/DX2 analytically ! ! D19 D(1,4,12,16) 127.5738 calculate D2E/DX2 analytically ! ! D20 D(1,4,12,18) -115.2819 calculate D2E/DX2 analytically ! ! D21 D(19,4,12,13) 139.3535 calculate D2E/DX2 analytically ! ! D22 D(19,4,12,16) -99.9386 calculate D2E/DX2 analytically ! ! D23 D(19,4,12,18) 17.2058 calculate D2E/DX2 analytically ! ! D24 D(1,4,19,18) 19.5621 calculate D2E/DX2 analytically ! ! D25 D(12,4,19,18) -24.4164 calculate D2E/DX2 analytically ! ! D26 D(2,5,22,21) -19.5688 calculate D2E/DX2 analytically ! ! D27 D(2,6,7,3) 17.2544 calculate D2E/DX2 analytically ! ! D28 D(2,6,7,8) -102.1896 calculate D2E/DX2 analytically ! ! D29 D(2,6,7,9) 136.1193 calculate D2E/DX2 analytically ! ! D30 D(13,10,11,15) 171.1583 calculate D2E/DX2 analytically ! ! D31 D(13,10,11,21) -33.2936 calculate D2E/DX2 analytically ! ! D32 D(14,10,11,15) 5.4609 calculate D2E/DX2 analytically ! ! D33 D(14,10,11,21) 161.009 calculate D2E/DX2 analytically ! ! D34 D(11,10,13,12) 0.0087 calculate D2E/DX2 analytically ! ! D35 D(11,10,13,17) -165.7516 calculate D2E/DX2 analytically ! ! D36 D(14,10,13,12) 165.7602 calculate D2E/DX2 analytically ! ! D37 D(14,10,13,17) -0.0001 calculate D2E/DX2 analytically ! ! D38 D(10,11,21,18) 31.5422 calculate D2E/DX2 analytically ! ! D39 D(10,11,21,22) 156.157 calculate D2E/DX2 analytically ! ! D40 D(10,11,21,23) -89.2702 calculate D2E/DX2 analytically ! ! D41 D(15,11,21,18) -172.1999 calculate D2E/DX2 analytically ! ! D42 D(15,11,21,22) -47.5852 calculate D2E/DX2 analytically ! ! D43 D(15,11,21,23) 66.9876 calculate D2E/DX2 analytically ! ! D44 D(4,12,13,10) -68.9854 calculate D2E/DX2 analytically ! ! D45 D(4,12,13,17) 96.7208 calculate D2E/DX2 analytically ! ! D46 D(16,12,13,10) -171.1504 calculate D2E/DX2 analytically ! ! D47 D(16,12,13,17) -5.4441 calculate D2E/DX2 analytically ! ! D48 D(18,12,13,10) 33.2809 calculate D2E/DX2 analytically ! ! D49 D(18,12,13,17) -161.0129 calculate D2E/DX2 analytically ! ! D50 D(4,12,18,19) -32.2003 calculate D2E/DX2 analytically ! ! D51 D(4,12,18,20) -146.7725 calculate D2E/DX2 analytically ! ! D52 D(4,12,18,21) 92.4188 calculate D2E/DX2 analytically ! ! D53 D(13,12,18,19) -156.1579 calculate D2E/DX2 analytically ! ! D54 D(13,12,18,20) 89.2699 calculate D2E/DX2 analytically ! ! D55 D(13,12,18,21) -31.5388 calculate D2E/DX2 analytically ! ! D56 D(16,12,18,19) 47.5638 calculate D2E/DX2 analytically ! ! D57 D(16,12,18,20) -67.0084 calculate D2E/DX2 analytically ! ! D58 D(16,12,18,21) 172.1828 calculate D2E/DX2 analytically ! ! D59 D(12,18,19,4) 35.5269 calculate D2E/DX2 analytically ! ! D60 D(20,18,19,4) 151.8225 calculate D2E/DX2 analytically ! ! D61 D(21,18,19,4) -90.1552 calculate D2E/DX2 analytically ! ! D62 D(12,18,21,11) 0.0003 calculate D2E/DX2 analytically ! ! D63 D(12,18,21,22) -124.1758 calculate D2E/DX2 analytically ! ! D64 D(12,18,21,23) 120.1689 calculate D2E/DX2 analytically ! ! D65 D(19,18,21,11) 124.1834 calculate D2E/DX2 analytically ! ! D66 D(19,18,21,22) 0.0073 calculate D2E/DX2 analytically ! ! D67 D(19,18,21,23) -115.648 calculate D2E/DX2 analytically ! ! D68 D(20,18,21,11) -120.1639 calculate D2E/DX2 analytically ! ! D69 D(20,18,21,22) 115.66 calculate D2E/DX2 analytically ! ! D70 D(20,18,21,23) 0.0047 calculate D2E/DX2 analytically ! ! D71 D(11,21,22,5) -35.4996 calculate D2E/DX2 analytically ! ! D72 D(18,21,22,5) 90.1778 calculate D2E/DX2 analytically ! ! D73 D(23,21,22,5) -151.7971 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750286 0.727994 -0.798903 2 6 0 0.705123 -0.650704 -0.903468 3 8 0 1.809592 1.084200 0.032317 4 1 0 0.462605 1.451186 -1.549650 5 1 0 0.374969 -1.232075 -1.753444 6 8 0 1.735093 -1.196151 -0.140739 7 6 0 2.563523 -0.103421 0.230065 8 1 0 3.467366 -0.084769 -0.404520 9 1 0 2.836414 -0.192403 1.285294 10 6 0 -0.852562 -0.793104 1.456547 11 6 0 -1.168501 -1.352713 0.232148 12 6 0 -1.080111 1.370796 0.439195 13 6 0 -0.806827 0.613536 1.563424 14 1 0 -0.423072 -1.408305 2.243185 15 1 0 -1.064948 -2.428746 0.101021 16 1 0 -0.906528 2.445314 0.471394 17 1 0 -0.342364 1.073915 2.431794 18 6 0 -2.083193 0.892008 -0.589724 19 1 0 -1.875519 1.353663 -1.564427 20 1 0 -3.074797 1.264227 -0.297533 21 6 0 -2.133580 -0.660366 -0.707750 22 1 0 -1.951199 -0.981946 -1.741989 23 1 0 -3.148548 -1.007748 -0.470357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383395 0.000000 3 O 1.392817 2.259521 0.000000 4 H 1.081383 2.212309 2.109898 0.000000 5 H 2.212212 1.081413 3.257639 2.692416 0.000000 6 O 2.259503 1.392876 2.288120 3.257706 2.109987 7 C 2.244517 2.244563 1.420549 3.161968 3.161951 8 H 2.863327 2.863427 2.074977 3.563575 3.563541 9 H 3.089165 3.089194 2.062530 4.046389 4.046426 10 C 3.157517 2.831313 3.555245 3.975389 3.464617 11 C 3.012332 2.300632 3.853247 3.700967 2.517822 12 C 2.301398 3.012685 2.932247 2.518321 3.701332 13 C 2.831659 3.157508 3.067811 3.464729 3.975492 14 H 3.898056 3.427566 4.010649 4.831844 4.079335 15 H 3.750993 2.702515 4.539657 4.484642 2.635228 16 H 2.703309 3.751399 3.069647 2.635799 4.485012 17 H 3.427966 3.898142 3.223121 4.079486 4.832015 18 C 2.845920 3.202047 3.946853 2.777630 3.450874 19 H 2.805769 3.333777 4.025201 2.340204 3.433142 20 H 3.894891 4.280411 4.898823 3.757122 4.500231 21 C 3.201958 2.845459 4.374907 3.450743 2.777255 22 H 3.333365 2.805153 4.643346 3.432721 2.339605 23 H 4.280379 3.894335 5.404819 4.500184 3.756568 6 7 8 9 10 6 O 0.000000 7 C 1.420510 0.000000 8 H 2.074975 1.104526 0.000000 9 H 2.062520 1.093571 1.806975 0.000000 10 C 3.067528 3.694531 4.756794 3.741486 0.000000 11 C 2.931623 3.935573 4.848122 4.300556 1.382799 12 C 3.853688 3.936130 4.848719 4.301005 2.401926 13 C 3.555348 3.694744 4.757012 3.741671 1.411435 14 H 3.222698 3.830813 4.888517 3.608355 1.087076 15 H 3.068871 4.311565 5.127541 4.650200 2.134920 16 H 4.540169 4.312255 5.128303 4.650764 3.385379 17 H 4.010854 3.831176 4.888892 3.608691 2.167295 18 C 4.375077 4.822334 5.638892 5.375330 2.922546 19 H 4.643808 5.004837 5.653396 5.719576 3.844649 20 H 5.404913 5.825759 6.680653 6.290432 3.499676 21 C 3.946543 4.822081 5.638604 5.375133 2.518493 22 H 4.024752 5.004349 5.652839 5.719183 3.387225 23 H 4.898376 5.825474 6.680310 6.290220 3.005092 11 12 13 14 15 11 C 0.000000 12 C 2.732797 0.000000 13 C 2.401924 1.382757 0.000000 14 H 2.145466 3.377793 2.167299 0.000000 15 H 1.088929 3.814592 3.385370 2.458083 0.000000 16 H 3.814561 1.088925 2.134920 4.268882 4.890679 17 H 3.377790 2.145428 1.087079 2.490683 4.268871 18 C 2.559474 1.514624 2.518472 4.009092 3.541379 19 H 3.324458 2.155798 3.387232 4.923005 4.211575 20 H 3.280686 2.129060 3.005037 4.541951 4.223315 21 C 1.514639 2.559472 2.922555 3.491886 2.218841 22 H 2.155760 3.324417 3.844594 4.289355 2.505067 23 H 2.129108 3.280730 3.499783 3.866778 2.585942 16 17 18 19 20 16 H 0.000000 17 H 2.458086 0.000000 18 C 2.218845 3.491869 0.000000 19 H 2.505038 4.289360 1.098317 0.000000 20 H 2.586041 3.866735 1.098727 1.746793 0.000000 21 C 3.541368 4.009105 1.557669 2.203815 2.181335 22 H 4.211474 4.922944 2.203824 2.343571 2.897278 23 H 4.223409 4.542077 2.181353 2.897214 2.279732 21 22 23 21 C 0.000000 22 H 1.098329 0.000000 23 H 1.098721 1.746814 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 0.755810 0.691563 -0.890150 2 6 0 0.755737 -0.691832 -0.889753 3 8 0 1.797121 1.144146 -0.083442 4 1 0 0.450434 1.345948 -1.695081 5 1 0 0.450553 -1.346468 -1.694594 6 8 0 1.797200 -1.143974 -0.082891 7 6 0 2.587395 0.000159 0.207626 8 1 0 3.494707 0.000061 -0.422266 9 1 0 2.855418 0.000439 1.267843 10 6 0 -0.813480 -0.705458 1.466877 11 6 0 -1.102465 -1.366351 0.287114 12 6 0 -1.103149 1.366446 0.286812 13 6 0 -0.813749 0.705977 1.466663 14 1 0 -0.370100 -1.244875 2.300050 15 1 0 -0.963441 -2.445284 0.238707 16 1 0 -0.964428 2.445395 0.238004 17 1 0 -0.370573 1.245808 2.299681 18 6 0 -2.082906 0.778532 -0.707430 19 1 0 -1.883182 1.171426 -1.713433 20 1 0 -3.088035 1.139328 -0.449082 21 6 0 -2.082522 -0.779137 -0.707269 22 1 0 -1.882474 -1.172144 -1.713178 23 1 0 -3.087479 -1.140404 -0.448934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533898 0.9990868 0.9274617 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.428274112454 1.306864281797 -1.682139262334 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.428274112454 1.306864281797 -1.682139262334 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.428274112454 1.306864281797 -1.682139262334 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.428274112454 1.306864281797 -1.682139262334 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.428135815514 -1.307373015566 -1.681389522907 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.428135815514 -1.307373015566 -1.681389522907 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.428135815514 -1.307373015566 -1.681389522907 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.428135815514 -1.307373015566 -1.681389522907 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 3.396067203399 2.162123081296 -0.157682847529 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 10 SP 3 bf 32 - 35 3.396067203399 2.162123081296 -0.157682847529 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 11 SP 1 bf 36 - 39 3.396067203399 2.162123081296 -0.157682847529 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 3.396067203399 2.162123081296 -0.157682847529 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.851196920288 2.543472826170 -3.203238414806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 0.851196920288 2.543472826170 -3.203238414806 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.851422590728 -2.544455810772 -3.202317673359 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.851422590728 -2.544455810772 -3.202317673359 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.396216228984 -2.161797850697 -0.156641955660 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 3.396216228984 -2.161797850697 -0.156641955660 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 3.396216228984 -2.161797850697 -0.156641955660 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.396216228984 -2.161797850697 -0.156641955660 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.889467927004 0.000300752125 0.392356876274 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 4.889467927004 0.000300752125 0.392356876274 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 4.889467927004 0.000300752125 0.392356876274 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.889467927004 0.000300752125 0.392356876274 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 6.604038527429 0.000115631016 -0.797966505937 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 6.604038527429 0.000115631016 -0.797966505937 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.395957629278 0.000829327585 2.395876859268 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.395957629278 0.000829327585 2.395876859268 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.537254517827 -1.333122129069 2.771995572283 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.537254517827 -1.333122129069 2.771995572283 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.537254517827 -1.333122129069 2.771995572283 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.537254517827 -1.333122129069 2.771995572283 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -2.083356701778 -2.582029439818 0.542567498772 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -2.083356701778 -2.582029439818 0.542567498772 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -2.083356701778 -2.582029439818 0.542567498772 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -2.083356701778 -2.582029439818 0.542567498772 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.084648695492 2.582208921893 0.541996747505 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -2.084648695492 2.582208921893 0.541996747505 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -2.084648695492 2.582208921893 0.541996747505 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.084648695492 2.582208921893 0.541996747505 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.537763291413 1.334103994725 2.771591249417 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.537763291413 1.334103994725 2.771591249417 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.537763291413 1.334103994725 2.771591249417 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.537763291413 1.334103994725 2.771591249417 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -0.699387616387 -2.352472827509 4.346465283359 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -0.699387616387 -2.352472827509 4.346465283359 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -1.820638775456 -4.620916308144 0.451090352502 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -1.820638775456 -4.620916308144 0.451090352502 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -1.822504384771 4.621127327818 0.449761970576 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -1.822504384771 4.621127327818 0.449761970576 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -0.700281341544 2.354235214259 4.345767918769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -0.700281341544 2.354235214259 4.345767918769 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.936121795071 1.471211745723 -1.336848281054 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.936121795071 1.471211745723 -1.336848281054 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.936121795071 1.471211745723 -1.336848281054 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.936121795071 1.471211745723 -1.336848281054 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -3.558697311275 2.213674283189 -3.237919860778 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -3.558697311275 2.213674283189 -3.237919860778 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.835539767437 2.153017164126 -0.848642741633 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -5.835539767437 2.153017164126 -0.848642741633 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.935396869768 -1.472355996580 -1.336544218394 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -3.935396869768 -1.472355996580 -1.336544218394 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -3.935396869768 -1.472355996580 -1.336544218394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.935396869768 -1.472355996580 -1.336544218394 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.557360323958 -2.215032022387 -3.237437260473 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -3.557360323958 -2.215032022387 -3.237437260473 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.834489507686 -2.155051341527 -0.848361459353 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.834489507686 -2.155051341527 -0.848361459353 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1489553189 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586533 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.08D-13 1.05D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.98D-16 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64147 -0.60786 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72547 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85910 0.86661 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89109 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07609 1.12046 1.12966 1.14033 Alpha virt. eigenvalues -- 1.14809 1.19963 1.20299 1.25153 1.28997 Alpha virt. eigenvalues -- 1.31434 1.32933 1.39993 1.41505 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48674 1.53314 1.56383 1.58417 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67988 1.73241 1.74688 Alpha virt. eigenvalues -- 1.75980 1.79214 1.85798 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05923 2.07782 Alpha virt. eigenvalues -- 2.09884 2.11356 2.18126 2.18375 2.23783 Alpha virt. eigenvalues -- 2.26188 2.27820 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48234 2.51089 2.55043 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80346 2.88870 2.89673 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01191 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37992 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 -0.00001 -0.00012 0.69970 0.70470 2 2S 0.00027 0.00010 -0.00037 0.03448 0.03573 3 2PX 0.00026 -0.00002 0.00006 0.00042 0.00033 4 2PY 0.00015 0.00005 0.00013 0.00028 -0.00006 5 2PZ 0.00023 0.00000 0.00003 0.00052 0.00061 6 3S -0.00209 -0.00007 0.00100 -0.00720 -0.01893 7 3PX -0.00108 0.00034 0.00084 0.00005 0.00002 8 3PY -0.00067 -0.00011 -0.00051 -0.00057 0.00447 9 3PZ -0.00100 0.00029 0.00071 -0.00059 -0.00249 10 4XX 0.00010 -0.00001 0.00012 -0.00636 -0.00613 11 4YY 0.00011 -0.00010 -0.00003 -0.00641 -0.00592 12 4ZZ 0.00005 -0.00004 -0.00006 -0.00633 -0.00609 13 4XY 0.00007 0.00003 -0.00004 0.00009 -0.00004 14 4XZ 0.00007 0.00000 0.00017 0.00020 0.00020 15 4YZ 0.00006 0.00004 0.00001 -0.00008 -0.00001 16 2 C 1S -0.00001 0.00000 -0.00012 0.70436 -0.70004 17 2S 0.00002 0.00029 -0.00037 0.03472 -0.03550 18 2PX -0.00009 0.00024 0.00006 0.00042 -0.00032 19 2PY 0.00000 -0.00015 -0.00013 -0.00028 -0.00007 20 2PZ -0.00006 0.00022 0.00003 0.00052 -0.00061 21 3S 0.00051 -0.00203 0.00100 -0.00733 0.01888 22 3PX 0.00063 -0.00094 0.00084 0.00005 -0.00002 23 3PY -0.00008 0.00067 0.00051 0.00054 0.00447 24 3PZ 0.00055 -0.00088 0.00071 -0.00061 0.00249 25 4XX -0.00004 0.00009 0.00012 -0.00640 0.00609 26 4YY -0.00012 0.00008 -0.00003 -0.00645 0.00588 27 4ZZ -0.00005 0.00004 -0.00006 -0.00637 0.00605 28 4XY -0.00001 -0.00007 0.00004 -0.00009 -0.00004 29 4XZ -0.00002 0.00007 0.00017 0.00020 -0.00020 30 4YZ -0.00002 -0.00007 -0.00001 0.00008 -0.00001 31 3 O 1S 0.98291 0.13909 -0.00006 -0.00003 -0.00013 32 2S 0.02549 0.00368 0.00005 0.00011 -0.00031 33 2PX -0.00013 -0.00001 -0.00010 0.00010 0.00007 34 2PY -0.00087 -0.00010 0.00000 -0.00004 0.00003 35 2PZ -0.00031 -0.00004 -0.00005 0.00003 0.00003 36 3S 0.01306 0.00158 0.00094 -0.00009 0.00324 37 3PX -0.00031 0.00002 0.00058 -0.00043 -0.00052 38 3PY -0.00037 -0.00014 0.00045 0.00072 -0.00023 39 3PZ -0.00021 0.00006 0.00039 0.00015 -0.00001 40 4XX -0.00814 -0.00115 -0.00014 -0.00015 -0.00034 41 4YY -0.00820 -0.00120 -0.00049 -0.00001 -0.00036 42 4ZZ -0.00813 -0.00110 0.00005 -0.00005 -0.00033 43 4XY 0.00003 0.00000 0.00025 -0.00004 -0.00016 44 4XZ -0.00003 -0.00002 -0.00017 -0.00030 -0.00037 45 4YZ -0.00001 0.00000 0.00004 -0.00014 -0.00014 46 4 H 1S 0.00008 0.00008 0.00006 -0.00027 -0.00008 47 2S -0.00001 0.00010 0.00031 0.00162 0.00089 48 5 H 1S 0.00006 0.00010 0.00006 -0.00027 0.00008 49 2S 0.00010 0.00002 0.00031 0.00163 -0.00088 50 6 O 1S -0.13907 0.98292 -0.00006 -0.00003 0.00013 51 2S -0.00353 0.02551 0.00005 0.00011 0.00031 52 2PX 0.00003 -0.00012 -0.00010 0.00010 -0.00007 53 2PY -0.00015 0.00086 0.00000 0.00004 0.00003 54 2PZ 0.00005 -0.00031 -0.00005 0.00003 -0.00003 55 3S -0.00210 0.01299 0.00094 -0.00007 -0.00324 56 3PX 0.00010 -0.00029 0.00058 -0.00043 0.00052 57 3PY 0.00003 0.00039 -0.00045 -0.00072 -0.00023 58 3PZ 0.00011 -0.00019 0.00039 0.00015 0.00001 59 4XX 0.00116 -0.00814 -0.00014 -0.00015 0.00034 60 4YY 0.00113 -0.00821 -0.00049 -0.00001 0.00036 61 4ZZ 0.00120 -0.00811 0.00005 -0.00005 0.00033 62 4XY 0.00001 -0.00003 -0.00025 0.00004 -0.00016 63 4XZ -0.00001 -0.00003 -0.00017 -0.00031 0.00037 64 4YZ 0.00000 0.00001 -0.00004 0.00014 -0.00014 65 7 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 66 2S 0.00022 0.00029 0.04865 -0.00053 0.00000 67 2PX -0.00016 -0.00022 -0.00093 -0.00014 0.00000 68 2PY 0.00035 -0.00026 0.00000 0.00000 -0.00006 69 2PZ -0.00004 -0.00006 -0.00040 -0.00001 0.00000 70 3S -0.00166 -0.00221 -0.01346 0.00269 0.00001 71 3PX 0.00049 0.00065 0.00021 -0.00125 0.00000 72 3PY -0.00095 0.00071 0.00000 0.00000 -0.00003 73 3PZ 0.00007 0.00009 0.00041 -0.00115 0.00000 74 4XX 0.00009 0.00012 -0.00874 0.00017 0.00000 75 4YY 0.00023 0.00030 -0.00875 0.00004 0.00000 76 4ZZ 0.00002 0.00002 -0.00880 -0.00009 0.00000 77 4XY -0.00015 0.00011 0.00000 0.00000 -0.00004 78 4XZ 0.00003 0.00004 0.00006 0.00017 0.00000 79 4YZ -0.00005 0.00004 0.00000 0.00000 -0.00006 80 8 H 1S 0.00008 0.00010 -0.00010 -0.00021 0.00000 81 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 82 9 H 1S 0.00010 0.00013 -0.00017 -0.00001 0.00000 83 2S 0.00008 0.00011 0.00248 0.00023 0.00000 84 10 C 1S -0.00001 0.00002 -0.00001 -0.00016 0.00014 85 2S -0.00005 0.00006 -0.00003 -0.00021 0.00032 86 2PX -0.00002 0.00007 -0.00004 -0.00009 0.00005 87 2PY 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 88 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 89 3S 0.00071 -0.00066 0.00056 0.00021 -0.00042 90 3PX 0.00006 -0.00008 0.00004 0.00015 -0.00041 91 3PY 0.00021 -0.00020 -0.00012 0.00018 -0.00110 92 3PZ -0.00020 0.00026 -0.00013 -0.00010 -0.00054 93 4XX -0.00003 0.00008 -0.00003 -0.00015 0.00015 94 4YY -0.00001 0.00005 -0.00001 -0.00013 0.00013 95 4ZZ -0.00001 0.00003 0.00000 -0.00014 0.00013 96 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 97 4XZ 0.00000 -0.00002 0.00002 -0.00003 0.00002 98 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 99 11 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 100 2S 0.00003 -0.00013 0.00008 -0.00040 0.00093 101 2PX 0.00000 0.00005 0.00004 -0.00006 0.00005 102 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 103 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 104 3S -0.00036 0.00097 -0.00054 0.00144 -0.00417 105 3PX -0.00005 -0.00014 -0.00018 0.00078 -0.00116 106 3PY -0.00017 0.00039 -0.00038 0.00028 -0.00133 107 3PZ -0.00005 -0.00032 -0.00029 -0.00005 -0.00027 108 4XX -0.00001 0.00003 0.00004 -0.00002 0.00012 109 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 110 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 111 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 112 4XZ -0.00001 0.00001 -0.00002 -0.00008 0.00009 113 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 114 12 C 1S -0.00002 0.00000 0.00003 -0.00009 -0.00025 115 2S -0.00014 -0.00001 0.00008 -0.00039 -0.00093 116 2PX 0.00005 0.00002 0.00004 -0.00006 -0.00005 117 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 118 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 119 3S 0.00103 -0.00008 -0.00054 0.00141 0.00418 120 3PX -0.00012 -0.00009 -0.00018 0.00077 0.00117 121 3PY -0.00042 0.00006 0.00038 -0.00027 -0.00133 122 3PZ -0.00029 -0.00014 -0.00029 -0.00005 0.00027 123 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 124 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 125 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 126 4XY 0.00001 0.00001 0.00002 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0.00000 0.00000 0.00000 -0.00007 0.00009 147 2S -0.00002 0.00006 -0.00012 -0.00011 0.00006 148 16 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 149 2S 0.00007 -0.00001 -0.00012 -0.00010 -0.00006 150 17 H 1S 0.00004 -0.00001 -0.00003 0.00005 -0.00002 151 2S -0.00006 0.00002 -0.00005 -0.00014 -0.00013 152 18 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00005 153 2S 0.00013 -0.00001 -0.00005 -0.00009 -0.00007 154 2PX 0.00001 -0.00001 -0.00004 -0.00013 -0.00014 155 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 156 2PZ -0.00002 0.00000 0.00000 0.00005 -0.00002 157 3S -0.00095 0.00011 0.00003 0.00021 -0.00052 158 3PX -0.00046 0.00010 0.00022 0.00031 0.00031 159 3PY 0.00008 -0.00015 -0.00017 0.00004 0.00019 160 3PZ -0.00017 -0.00002 0.00006 -0.00028 -0.00052 161 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 162 4YY 0.00003 0.00001 -0.00003 -0.00005 -0.00005 163 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 164 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 165 4XZ -0.00003 0.00000 0.00002 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-0.020462 12 C 0.108648 -0.005089 -0.020433 -0.025368 0.001566 -0.000063 13 C -0.014251 -0.027127 0.001624 -0.000243 0.001155 0.002492 14 H 0.000247 0.000046 -0.000013 0.000012 -0.000105 0.000456 15 H 0.000946 -0.008934 -0.000014 -0.000045 0.000006 0.000695 16 H -0.008919 0.000943 0.000694 0.000008 -0.000045 -0.000014 17 H 0.000048 0.000247 0.000453 -0.000105 0.000012 -0.000013 18 C -0.016308 -0.008675 0.000366 -0.002064 0.000177 0.000172 19 H -0.005287 0.000463 0.000142 0.007907 -0.000511 -0.000004 20 H 0.002105 0.000388 -0.000024 -0.000275 0.000014 -0.000001 21 C -0.008681 -0.016357 0.000172 0.000178 -0.002068 0.000368 22 H 0.000464 -0.005292 -0.000004 -0.000511 0.007920 0.000142 23 H 0.000388 0.002108 -0.000001 0.000014 -0.000275 -0.000024 7 8 9 10 11 12 1 C -0.062509 0.005052 0.005086 -0.027150 -0.005108 0.108648 2 C -0.062516 0.005054 0.005084 -0.014303 0.108720 -0.005089 3 O 0.265656 -0.050463 -0.034084 0.002498 -0.000064 -0.020433 4 H 0.005513 0.000720 -0.000316 0.001156 0.001567 -0.025368 5 H 0.005510 0.000721 -0.000316 -0.000240 -0.025408 0.001566 6 O 0.265680 -0.050467 -0.034089 0.001625 -0.020462 -0.000063 7 C 4.653395 0.344927 0.370047 0.002095 0.001063 0.001061 8 H 0.344927 0.685935 -0.067653 0.000173 -0.000105 -0.000104 9 H 0.370047 -0.067653 0.603095 -0.000027 0.000223 0.000223 10 C 0.002095 0.000173 -0.000027 4.863812 0.567526 -0.040459 11 C 0.001063 -0.000105 0.000223 0.567526 4.996814 -0.023077 12 C 0.001061 -0.000104 0.000223 -0.040459 -0.023077 4.996698 13 C 0.002092 0.000173 -0.000027 0.513842 -0.040447 0.567590 14 H 0.000109 0.000002 0.000088 0.366955 -0.049075 0.005863 15 H -0.000074 0.000000 0.000003 -0.038389 0.361726 0.000197 16 H -0.000074 0.000000 0.000003 0.007058 0.000197 0.361730 17 H 0.000109 0.000002 0.000088 -0.050073 0.005862 -0.049078 18 C 0.000003 0.000003 -0.000003 -0.030117 -0.035089 0.371254 19 H -0.000011 0.000001 -0.000001 0.000899 0.001629 -0.037699 20 H 0.000000 0.000000 0.000000 0.001828 0.002205 -0.034299 21 C 0.000003 0.000003 -0.000003 -0.024794 0.371221 -0.035093 22 H -0.000011 0.000001 -0.000001 0.003490 -0.037719 0.001629 23 H 0.000000 0.000000 0.000000 -0.005805 -0.034280 0.002205 13 14 15 16 17 18 1 C -0.014251 0.000247 0.000946 -0.008919 0.000048 -0.016308 2 C -0.027127 0.000046 -0.008934 0.000943 0.000247 -0.008675 3 O 0.001624 -0.000013 -0.000014 0.000694 0.000453 0.000366 4 H -0.000243 0.000012 -0.000045 0.000008 -0.000105 -0.002064 5 H 0.001155 -0.000105 0.000006 -0.000045 0.000012 0.000177 6 O 0.002492 0.000456 0.000695 -0.000014 -0.000013 0.000172 7 C 0.002092 0.000109 -0.000074 -0.000074 0.000109 0.000003 8 H 0.000173 0.000002 0.000000 0.000000 0.000002 0.000003 9 H -0.000027 0.000088 0.000003 0.000003 0.000088 -0.000003 10 C 0.513842 0.366955 -0.038389 0.007058 -0.050073 -0.030117 11 C -0.040447 -0.049075 0.361726 0.000197 0.005862 -0.035089 12 C 0.567590 0.005863 0.000197 0.361730 -0.049078 0.371254 13 C 4.863683 -0.050068 0.007059 -0.038391 0.366953 -0.024800 14 H -0.050068 0.612032 -0.007910 -0.000146 -0.007056 -0.000116 15 H 0.007059 -0.007910 0.610153 -0.000003 -0.000146 0.005215 16 H -0.038391 -0.000146 -0.000003 0.610156 -0.007911 -0.053192 17 H 0.366953 -0.007056 -0.000146 -0.007911 0.612044 0.005622 18 C -0.024800 -0.000116 0.005215 -0.053192 0.005622 5.075052 19 H 0.003489 0.000016 -0.000165 -0.001213 -0.000185 0.356915 20 H -0.005808 -0.000002 -0.000109 -0.000540 -0.000064 0.368645 21 C -0.030117 0.005621 -0.053188 0.005215 -0.000116 0.329146 22 H 0.000899 -0.000185 -0.001210 -0.000165 0.000016 -0.028744 23 H 0.001827 -0.000064 -0.000544 -0.000109 -0.000002 -0.035150 19 20 21 22 23 1 C -0.005287 0.002105 -0.008681 0.000464 0.000388 2 C 0.000463 0.000388 -0.016357 -0.005292 0.002108 3 O 0.000142 -0.000024 0.000172 -0.000004 -0.000001 4 H 0.007907 -0.000275 0.000178 -0.000511 0.000014 5 H -0.000511 0.000014 -0.002068 0.007920 -0.000275 6 O -0.000004 -0.000001 0.000368 0.000142 -0.000024 7 C -0.000011 0.000000 0.000003 -0.000011 0.000000 8 H 0.000001 0.000000 0.000003 0.000001 0.000000 9 H -0.000001 0.000000 -0.000003 -0.000001 0.000000 10 C 0.000899 0.001828 -0.024794 0.003490 -0.005805 11 C 0.001629 0.002205 0.371221 -0.037719 -0.034280 12 C -0.037699 -0.034299 -0.035093 0.001629 0.002205 13 C 0.003489 -0.005808 -0.030117 0.000899 0.001827 14 H 0.000016 -0.000002 0.005621 -0.000185 -0.000064 15 H -0.000165 -0.000109 -0.053188 -0.001210 -0.000544 16 H -0.001213 -0.000540 0.005215 -0.000165 -0.000109 17 H -0.000185 -0.000064 -0.000116 0.000016 -0.000002 18 C 0.356915 0.368645 0.329146 -0.028744 -0.035150 19 H 0.625233 -0.043453 -0.028742 -0.011486 0.004710 20 H -0.043453 0.601486 -0.035160 0.004712 -0.010679 21 C -0.028742 -0.035160 5.075128 0.356905 0.368635 22 H -0.011486 0.004712 0.356905 0.625263 -0.043448 23 H 0.004710 -0.010679 0.368635 -0.043448 0.601468 Mulliken charges: 1 1 C 0.078447 2 C 0.078392 3 O -0.478323 4 H 0.160074 5 H 0.160071 6 O -0.478359 7 C 0.207930 8 H 0.126024 9 H 0.152577 10 C -0.101599 11 C -0.147920 12 C -0.147902 13 C -0.101601 14 H 0.123296 15 H 0.124732 16 H 0.124718 17 H 0.123294 18 C -0.278313 19 H 0.127351 20 H 0.149028 21 C -0.278277 22 H 0.127335 23 H 0.149025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238521 2 C 0.238463 3 O -0.478323 6 O -0.478359 7 C 0.486531 10 C 0.021697 11 C -0.023188 12 C -0.023185 13 C 0.021693 18 C -0.001933 21 C -0.001917 APT charges: 1 1 C 0.311590 2 C 0.311512 3 O -0.647150 4 H 0.010282 5 H 0.010293 6 O -0.647116 7 C 0.812931 8 H -0.128387 9 H -0.052755 10 C -0.068157 11 C 0.096411 12 C 0.096308 13 C -0.067948 14 H 0.007988 15 H -0.023337 16 H -0.023353 17 H 0.007976 18 C 0.094288 19 H -0.045905 20 H -0.051925 21 C 0.094294 22 H -0.045925 23 H -0.051916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321872 2 C 0.321805 3 O -0.647150 6 O -0.647116 7 C 0.631789 10 C -0.060169 11 C 0.073074 12 C 0.072955 13 C -0.059971 18 C -0.003543 21 C -0.003546 Electronic spatial extent (au): = 1485.1354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= -0.0001 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5581 YY= -66.3032 ZZ= -62.1439 XY= 0.0005 XZ= 2.8250 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4436 YY= -2.3014 ZZ= 1.8578 XY= 0.0005 XZ= 2.8250 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7692 YYY= -0.0007 ZZZ= -0.9047 XYY= -4.0789 XXY= 0.0026 XXZ= 0.4505 XZZ= 11.0203 YZZ= 0.0036 YYZ= -2.8065 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8526 YYYY= -453.5222 ZZZZ= -374.8292 XXXY= 0.0140 XXXZ= 18.8552 YYYX= -0.0045 YYYZ= -0.0001 ZZZX= 10.3959 ZZZY= -0.0041 XXYY= -281.2145 XXZZ= -255.2216 YYZZ= -134.5026 XXYZ= 0.0028 YYXZ= 1.1877 ZZXY= -0.0006 N-N= 6.491489553189D+02 E-N=-2.463405587932D+03 KE= 4.958692855720D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168160 29.026279 2 O -19.168143 29.026339 3 O -10.286024 15.888300 4 O -10.237378 15.880865 5 O -10.236771 15.892190 6 O -10.185785 15.881677 7 O -10.185614 15.887773 8 O -10.184999 15.890850 9 O -10.184980 15.885563 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102115 2.290478 13 O -1.006412 2.783782 14 O -0.830581 1.393769 15 O -0.761103 1.732923 16 O -0.735991 1.473511 17 O -0.729958 1.511899 18 O -0.641466 1.871423 19 O -0.607855 1.697254 20 O -0.606734 1.504648 21 O -0.585295 1.405899 22 O -0.528814 1.344193 23 O -0.500668 1.235623 24 O -0.494692 0.988547 25 O -0.470845 1.372469 26 O -0.453097 1.129898 27 O -0.451445 1.557994 28 O -0.439880 1.455751 29 O -0.408472 1.373778 30 O -0.397518 1.222874 31 O -0.388484 1.335321 32 O -0.379533 1.737883 33 O -0.362679 1.577203 34 O -0.351211 2.030721 35 O -0.345831 1.372181 36 O -0.328513 2.080257 37 O -0.322522 1.474295 38 O -0.317249 1.376127 39 O -0.274651 1.485629 40 O -0.196480 1.364468 41 O -0.190510 1.731304 42 V -0.004619 1.485942 43 V 0.015438 1.609492 44 V 0.081000 0.915246 45 V 0.109309 1.687722 46 V 0.112677 1.183706 47 V 0.119647 0.934075 48 V 0.130579 1.027787 49 V 0.133834 1.168644 50 V 0.145656 1.769709 51 V 0.154511 1.476282 52 V 0.169647 1.340483 53 V 0.171653 1.165868 54 V 0.175190 1.480965 55 V 0.180018 1.674075 56 V 0.197239 1.279981 57 V 0.202997 1.210210 58 V 0.212501 2.247273 59 V 0.242898 1.377319 60 V 0.243184 1.426409 61 V 0.247894 1.298390 62 V 0.305770 1.659867 63 V 0.317428 1.461587 64 V 0.328677 1.784321 65 V 0.375848 2.420560 66 V 0.435525 1.974873 67 V 0.470779 1.836033 68 V 0.482676 1.849544 69 V 0.487317 1.723908 70 V 0.505736 1.943414 71 V 0.530409 2.089613 72 V 0.534090 2.108346 73 V 0.546820 2.682765 74 V 0.570174 2.010592 75 V 0.573648 2.105124 76 V 0.582501 1.893101 77 V 0.582921 2.333051 78 V 0.605969 2.037475 79 V 0.626454 1.941526 80 V 0.646686 2.544761 81 V 0.651719 2.585704 82 V 0.680281 2.396482 83 V 0.691779 2.207527 84 V 0.725475 2.419932 85 V 0.738155 2.502958 86 V 0.747120 2.102236 87 V 0.763060 2.595388 88 V 0.804860 2.689980 89 V 0.813036 2.493411 90 V 0.824732 2.636163 91 V 0.835677 2.550295 92 V 0.847810 2.543729 93 V 0.849114 2.717507 94 V 0.859103 2.467583 95 V 0.866607 2.758933 96 V 0.882289 2.477103 97 V 0.888053 2.763392 98 V 0.891085 2.716555 99 V 0.897247 2.421040 100 V 0.904019 2.640441 101 V 0.919501 2.645855 102 V 0.950546 2.581715 103 V 0.962275 2.723148 104 V 0.973368 2.502698 105 V 0.985612 2.701656 106 V 1.011364 2.627009 107 V 1.053431 2.444113 108 V 1.076094 2.863460 109 V 1.120461 2.670189 110 V 1.129664 2.448876 111 V 1.140326 2.491346 112 V 1.148093 2.912376 113 V 1.199628 2.731632 114 V 1.202995 2.410037 115 V 1.251525 2.443059 116 V 1.289966 2.614192 117 V 1.314343 3.088623 118 V 1.329329 2.513778 119 V 1.399931 2.550941 120 V 1.415050 2.593827 121 V 1.441403 2.613816 122 V 1.462971 2.614725 123 V 1.486736 2.665615 124 V 1.533144 2.751272 125 V 1.563834 2.815653 126 V 1.584167 2.784689 127 V 1.629004 2.826469 128 V 1.644016 2.794639 129 V 1.679877 2.875146 130 V 1.732413 2.883831 131 V 1.746878 2.873402 132 V 1.759804 3.108718 133 V 1.792142 3.008158 134 V 1.857985 3.081137 135 V 1.870915 3.167620 136 V 1.893803 3.375252 137 V 1.898640 3.266105 138 V 1.944178 3.272878 139 V 1.961284 3.454134 140 V 1.963134 3.439776 141 V 1.988868 3.731355 142 V 2.013148 3.677648 143 V 2.015462 3.676163 144 V 2.023241 3.500458 145 V 2.059234 3.569091 146 V 2.077816 3.498375 147 V 2.098837 3.469793 148 V 2.113563 3.535428 149 V 2.181256 3.674342 150 V 2.183753 3.631614 151 V 2.237832 3.551397 152 V 2.261885 3.625869 153 V 2.278195 3.580836 154 V 2.279619 3.533977 155 V 2.316276 3.724473 156 V 2.318610 3.591505 157 V 2.372386 3.754108 158 V 2.414590 3.847192 159 V 2.448604 3.809358 160 V 2.459894 3.794961 161 V 2.464070 3.874438 162 V 2.482338 3.840208 163 V 2.510887 4.035269 164 V 2.550432 3.953383 165 V 2.590782 4.382917 166 V 2.633655 4.414772 167 V 2.648741 4.252927 168 V 2.674127 4.230528 169 V 2.691905 4.389535 170 V 2.701501 4.314859 171 V 2.754747 4.306789 172 V 2.767610 4.287663 173 V 2.803463 4.638525 174 V 2.888697 4.501916 175 V 2.896731 4.660052 176 V 2.943391 4.756880 177 V 3.132752 4.935196 178 V 3.137587 4.878799 179 V 4.011910 10.923940 180 V 4.124332 10.774118 181 V 4.127735 10.127371 182 V 4.223129 10.317941 183 V 4.288350 10.231814 184 V 4.360762 10.435625 185 V 4.379916 10.329746 186 V 4.448624 10.394560 187 V 4.509012 10.502742 188 V 4.603261 10.567489 189 V 4.870962 11.529715 Total kinetic energy from orbitals= 4.958692855720D+02 Exact polarizability: 113.353 -0.002 96.187 -1.769 0.000 95.221 Approx polarizability: 162.473 -0.005 176.001 -16.890 -0.012 166.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9514 -6.3345 -4.7360 -4.5475 -0.0011 -0.0009 Low frequencies --- -0.0003 65.8808 111.0536 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1846209 6.7613426 5.4598668 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9514 65.8704 111.0529 Red. masses -- 7.0574 3.4208 2.2867 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5116 0.3408 1.2892 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.10 -0.23 0.03 0.08 0.07 0.00 0.00 -0.06 2 6 0.28 0.10 -0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 3 8 0.01 0.00 0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 4 1 -0.21 0.16 0.19 0.08 0.19 0.14 0.00 0.00 -0.06 5 1 -0.21 -0.16 0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 6 8 0.01 0.00 0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 7 6 0.02 0.00 0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 8 1 0.01 0.00 -0.01 0.00 -0.03 0.00 0.13 0.00 0.62 9 1 0.03 0.00 0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 10 6 -0.01 -0.06 -0.03 0.08 0.09 0.01 0.07 0.00 -0.02 11 6 -0.28 -0.09 0.21 0.12 0.04 0.03 0.03 0.00 -0.01 12 6 -0.28 0.09 0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 13 6 -0.01 0.06 -0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 14 1 0.20 0.00 -0.10 0.16 0.15 0.02 0.11 0.00 -0.04 15 1 -0.13 -0.06 0.10 0.21 0.05 0.05 0.03 0.00 -0.02 16 1 -0.13 0.06 0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 17 1 0.20 0.00 -0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 18 6 0.00 0.00 0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 19 1 0.11 0.01 0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 20 1 -0.06 -0.02 -0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 21 6 0.00 0.00 0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 22 1 0.11 -0.01 0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 23 1 -0.06 0.02 -0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8729 162.6454 167.5956 Red. masses -- 4.4023 2.6032 4.6605 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 2 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 3 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 4 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 5 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 -0.02 -0.07 6 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 7 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 8 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 9 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 10 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 11 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 12 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 13 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 14 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 15 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 16 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 17 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 18 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 19 1 0.22 -0.16 -0.11 -0.41 0.13 0.09 -0.18 0.00 0.01 20 1 0.20 0.18 -0.12 -0.10 -0.18 0.39 -0.05 0.01 0.14 21 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.04 22 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.19 0.00 0.01 23 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.15 7 8 9 A A A Frequencies -- 232.5682 264.5781 391.1466 Red. masses -- 4.1724 4.1079 3.2718 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7799 3.5608 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.18 0.03 0.08 0.01 0.07 -0.11 0.00 0.17 2 6 -0.08 0.18 -0.03 0.08 -0.01 0.07 -0.10 0.00 0.17 3 8 0.20 0.05 -0.04 0.16 0.00 0.00 0.05 0.01 -0.04 4 1 0.15 0.25 0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 5 1 -0.15 0.25 -0.05 0.13 0.03 0.02 -0.16 0.03 0.17 6 8 -0.20 0.05 0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 7 6 0.00 -0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 8 1 0.00 -0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 9 1 0.00 -0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 10 6 -0.05 0.01 0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 11 6 -0.07 -0.06 0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 12 6 0.07 -0.06 -0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 13 6 0.04 0.01 -0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 14 1 -0.08 0.02 0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 15 1 -0.01 -0.05 0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 16 1 0.01 -0.05 -0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 17 1 0.08 0.02 -0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 18 6 -0.05 -0.12 0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 19 1 -0.28 -0.05 0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 20 1 -0.02 -0.21 0.30 -0.18 0.01 0.28 -0.05 0.02 -0.30 21 6 0.05 -0.12 -0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 22 1 0.28 -0.05 -0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 23 1 0.02 -0.21 -0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 10 11 12 A A A Frequencies -- 527.5253 549.2893 582.5765 Red. masses -- 3.2832 5.4809 3.8358 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0232 0.0082 1.1339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 2 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 3 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 4 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 5 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 6 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 7 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 8 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 9 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 10 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 11 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 12 6 0.09 -0.02 -0.05 0.08 0.06 0.16 -0.07 0.03 0.04 13 6 -0.23 0.03 0.08 0.07 0.18 0.20 0.12 0.03 -0.03 14 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 -0.28 0.01 0.09 15 1 0.04 0.00 -0.02 0.09 0.07 0.09 0.04 0.03 0.02 16 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 17 1 -0.52 0.08 0.21 0.04 0.02 0.31 0.28 0.00 -0.09 18 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 19 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 20 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 21 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 22 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 23 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.07 -0.02 0.16 13 14 15 A A A Frequencies -- 597.3784 700.9937 744.6208 Red. masses -- 5.4916 1.1697 6.5796 Frc consts -- 1.1546 0.3386 2.1494 IR Inten -- 2.4058 19.8393 1.5313 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.08 -0.01 0.02 -0.02 0.11 0.03 0.07 2 6 0.06 -0.02 -0.08 -0.01 -0.02 -0.02 0.11 -0.03 0.07 3 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 0.39 -0.01 4 1 0.20 0.01 -0.15 0.25 -0.06 -0.20 -0.01 -0.27 -0.12 5 1 0.20 -0.01 -0.15 0.25 0.06 -0.20 -0.01 0.27 -0.12 6 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 -0.39 -0.01 7 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 -0.07 8 1 0.00 0.00 -0.01 0.03 0.00 0.02 -0.38 0.00 -0.27 9 1 0.02 0.00 0.00 0.01 0.00 0.01 -0.08 0.00 -0.12 10 6 0.07 0.03 0.22 0.05 0.01 -0.01 0.03 0.00 -0.01 11 6 -0.02 0.32 0.01 -0.01 -0.04 0.01 0.00 0.01 0.00 12 6 -0.02 -0.32 0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 13 6 0.08 -0.03 0.22 0.05 -0.01 -0.01 0.03 0.00 -0.01 14 1 0.04 -0.22 0.08 -0.37 -0.04 0.18 -0.20 -0.05 0.09 15 1 -0.08 0.31 -0.01 -0.40 -0.10 0.21 -0.17 -0.02 0.07 16 1 -0.08 -0.31 -0.01 -0.40 0.10 0.21 -0.17 0.02 0.07 17 1 0.04 0.22 0.08 -0.37 0.04 0.18 -0.20 0.05 0.09 18 6 -0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 19 1 0.09 0.04 -0.05 0.00 -0.02 0.00 -0.06 0.02 -0.01 20 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 21 6 -0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 22 1 0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 -0.02 -0.01 23 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 17 18 A A A Frequencies -- 781.1986 817.5875 818.3765 Red. masses -- 1.1467 1.6036 1.5527 Frc consts -- 0.4123 0.6316 0.6127 IR Inten -- 15.4449 0.9188 26.6475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.12 0.07 -0.03 2 6 -0.01 -0.02 0.00 0.02 0.04 0.01 0.12 0.07 0.03 3 8 0.00 0.01 0.00 -0.03 -0.04 -0.02 0.01 -0.03 0.01 4 1 0.38 -0.19 -0.34 0.01 0.02 -0.05 0.40 -0.20 -0.47 5 1 0.38 0.18 -0.33 -0.01 0.02 0.05 -0.40 -0.20 0.48 6 8 0.00 -0.01 0.00 0.03 -0.04 0.02 -0.01 -0.03 -0.01 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 9 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 10 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 -0.01 0.00 -0.03 11 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 0.01 0.00 -0.01 12 6 -0.01 0.04 0.01 0.03 0.06 -0.02 -0.01 0.00 0.01 13 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 0.01 0.00 0.03 14 1 0.27 0.08 -0.09 0.28 0.01 -0.07 -0.14 -0.05 0.00 15 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 0.02 0.00 -0.02 16 1 0.12 0.02 -0.03 -0.49 0.14 0.29 -0.02 0.00 0.02 17 1 0.27 -0.08 -0.09 -0.27 0.01 0.07 0.13 -0.05 0.00 18 6 -0.02 0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 -0.01 19 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 0.06 -0.02 0.00 20 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 -0.07 -0.02 -0.11 21 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 0.01 22 1 0.19 0.10 0.02 0.10 -0.02 0.04 -0.06 -0.02 0.00 23 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 0.07 -0.02 0.11 19 20 21 A A A Frequencies -- 837.5911 849.3888 866.8537 Red. masses -- 1.9918 1.6194 3.8479 Frc consts -- 0.8233 0.6884 1.7036 IR Inten -- 0.6351 1.7954 11.9608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.20 -0.09 2 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.20 0.09 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 4 1 0.10 -0.06 -0.09 -0.17 0.10 0.15 -0.31 0.38 0.16 5 1 0.10 0.06 -0.09 -0.17 -0.10 0.16 0.31 0.38 -0.16 6 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.15 -0.13 0.11 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 8 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 10 6 0.02 -0.01 0.06 0.04 -0.01 0.01 0.04 0.01 -0.03 11 6 0.01 -0.07 0.05 0.06 -0.06 0.01 -0.01 -0.03 0.00 12 6 0.01 0.07 0.05 0.06 0.06 0.01 0.01 -0.03 0.00 13 6 0.02 0.01 0.06 0.04 0.01 0.01 -0.04 0.01 0.03 14 1 0.09 0.02 0.05 -0.26 0.01 0.19 -0.14 -0.01 0.05 15 1 0.17 -0.06 0.12 0.23 -0.04 0.00 -0.21 -0.06 0.11 16 1 0.17 0.06 0.12 0.23 0.04 0.00 0.21 -0.06 -0.11 17 1 0.09 -0.02 0.05 -0.26 -0.01 0.19 0.14 -0.01 -0.05 18 6 -0.02 0.12 -0.13 -0.11 0.08 -0.02 -0.01 0.00 0.01 19 1 -0.34 0.41 -0.08 0.18 -0.16 -0.06 0.02 0.00 0.01 20 1 -0.04 -0.18 0.22 -0.09 0.31 -0.29 -0.02 0.01 -0.04 21 6 -0.02 -0.12 -0.13 -0.11 -0.08 -0.02 0.01 0.00 -0.01 22 1 -0.34 -0.41 -0.08 0.18 0.16 -0.06 -0.02 0.00 -0.01 23 1 -0.04 0.18 0.22 -0.09 -0.31 -0.29 0.02 0.01 0.04 22 23 24 A A A Frequencies -- 925.8628 961.4513 961.7323 Red. masses -- 2.1421 1.2959 1.7596 Frc consts -- 1.0819 0.7058 0.9589 IR Inten -- 0.6563 0.1795 0.7940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.01 2 6 0.02 0.01 0.00 0.01 -0.03 -0.03 0.00 0.01 0.02 3 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 4 1 0.05 -0.03 -0.06 -0.09 0.16 0.12 -0.03 -0.01 -0.02 5 1 -0.05 -0.03 0.06 -0.08 -0.16 0.12 0.04 0.01 0.00 6 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 7 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 8 1 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 9 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 10 6 0.02 0.04 0.05 -0.06 0.02 0.01 -0.12 0.04 -0.03 11 6 0.08 -0.13 0.03 0.08 0.00 -0.01 0.01 -0.10 0.00 12 6 -0.08 -0.13 -0.03 0.08 -0.01 -0.01 -0.02 -0.10 0.00 13 6 -0.02 0.04 -0.05 -0.05 -0.02 0.01 0.13 0.04 0.03 14 1 -0.10 0.23 0.24 0.34 0.10 -0.15 0.51 0.11 -0.31 15 1 0.26 -0.11 0.08 -0.40 -0.09 0.36 -0.02 -0.10 0.09 16 1 -0.26 -0.11 -0.08 -0.40 0.08 0.35 0.07 -0.11 -0.13 17 1 0.10 0.23 -0.24 0.29 -0.09 -0.12 -0.55 0.13 0.33 18 6 0.10 0.04 0.11 -0.02 0.04 -0.01 -0.06 0.04 -0.01 19 1 0.21 0.25 0.21 0.01 -0.03 -0.03 0.09 0.06 0.03 20 1 0.16 0.21 0.12 0.02 0.16 -0.01 -0.08 0.06 -0.11 21 6 -0.10 0.04 -0.11 -0.02 -0.03 -0.01 0.07 0.04 0.01 22 1 -0.21 0.25 -0.21 0.01 0.03 -0.03 -0.09 0.06 -0.02 23 1 -0.16 0.21 -0.12 0.03 -0.15 0.00 0.08 0.08 0.11 25 26 27 A A A Frequencies -- 972.1033 1008.1317 1016.8915 Red. masses -- 3.5436 1.7772 5.8211 Frc consts -- 1.9729 1.0642 3.5465 IR Inten -- 62.0310 6.3558 2.3003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 2 6 0.05 0.00 0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 3 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 0.18 0.07 4 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 5 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 6 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 7 6 0.00 -0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 8 1 0.00 -0.24 0.00 0.00 0.01 0.00 0.42 0.00 0.20 9 1 0.00 -0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 10 6 0.02 -0.02 0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 11 6 0.00 0.04 -0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 12 6 0.00 0.04 0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 13 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 14 1 0.01 -0.02 0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 15 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 16 1 0.07 0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 17 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 18 6 0.03 -0.02 0.01 0.06 -0.03 0.06 0.02 0.03 0.01 19 1 -0.02 -0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 20 1 0.02 -0.03 0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 21 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 22 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 23 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 28 29 30 A A A Frequencies -- 1024.9389 1051.8594 1072.3472 Red. masses -- 2.8540 2.0157 1.8901 Frc consts -- 1.7664 1.3140 1.2806 IR Inten -- 4.6104 5.3941 82.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 0.03 -0.01 0.01 -0.06 0.10 -0.05 2 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 -0.06 -0.10 -0.05 3 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 4 1 0.05 -0.10 -0.04 0.01 0.01 0.03 0.27 0.52 0.16 5 1 0.05 0.10 -0.04 -0.01 0.01 -0.03 0.27 -0.52 0.16 6 8 -0.01 0.02 -0.01 0.01 0.00 0.01 0.09 0.00 0.03 7 6 -0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 -0.01 8 1 -0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 -0.11 9 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 -0.05 10 6 -0.01 0.12 -0.13 0.04 -0.02 0.05 0.01 0.03 -0.01 11 6 -0.04 0.14 0.04 -0.08 0.04 0.04 -0.04 -0.01 0.01 12 6 -0.04 -0.14 0.04 0.08 0.04 -0.04 -0.04 0.01 0.01 13 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.05 0.01 -0.03 -0.01 14 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 -0.03 0.10 0.05 15 1 0.19 0.16 0.33 0.12 0.07 -0.08 0.14 0.02 -0.06 16 1 0.19 -0.16 0.33 -0.12 0.07 0.08 0.13 -0.02 -0.06 17 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 -0.03 -0.10 0.05 18 6 0.03 0.15 0.05 -0.10 -0.01 0.14 0.01 -0.01 0.01 19 1 0.18 0.30 0.14 0.40 -0.13 0.19 0.02 0.05 0.04 20 1 0.04 0.18 0.05 -0.21 0.05 -0.40 -0.05 -0.14 -0.04 21 6 0.03 -0.15 0.05 0.10 -0.01 -0.14 0.01 0.01 0.01 22 1 0.18 -0.30 0.14 -0.40 -0.13 -0.19 0.02 -0.05 0.04 23 1 0.04 -0.18 0.05 0.21 0.05 0.40 -0.05 0.14 -0.04 31 32 33 A A A Frequencies -- 1080.2267 1111.3686 1163.9548 Red. masses -- 3.0196 1.7462 1.5057 Frc consts -- 2.0760 1.2708 1.2019 IR Inten -- 1.4095 4.7853 9.4331 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 2 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 3 8 -0.12 0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 4 1 0.60 -0.07 -0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 5 1 -0.60 -0.07 0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 6 8 0.12 0.05 0.09 0.01 0.00 0.00 0.03 0.02 -0.04 7 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 8 1 0.00 0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 9 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 10 6 -0.01 0.00 -0.01 0.01 -0.10 0.04 0.00 0.00 0.00 11 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 12 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 13 6 0.01 0.00 0.01 0.00 0.10 0.04 0.00 0.00 0.00 14 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 15 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 16 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 17 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 18 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 19 1 -0.03 0.03 -0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 20 1 0.01 -0.03 0.05 0.08 0.24 0.07 0.01 0.02 0.01 21 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 22 1 0.03 0.03 0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 23 1 -0.01 -0.03 -0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1187.6574 1191.3189 1198.8676 Red. masses -- 1.1785 1.1627 1.9796 Frc consts -- 0.9794 0.9723 1.6764 IR Inten -- 65.0747 0.0074 235.9311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 3 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 4 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 5 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 6 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 7 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 8 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 9 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 10 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 11 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 12 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 13 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 14 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.12 15 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 16 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 17 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.12 18 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 20 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 21 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 22 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 23 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 37 38 39 A A A Frequencies -- 1212.5535 1233.9289 1290.5930 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3200 4.8154 3.6962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 2 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 3 8 0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 4 1 0.03 0.08 0.02 0.11 0.06 0.01 0.03 0.06 0.04 5 1 -0.03 0.08 -0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 6 8 -0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 9 1 0.00 -0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 12 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 13 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 14 1 0.00 -0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 15 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 0.01 0.01 16 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 17 1 0.00 -0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 18 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 19 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.42 0.14 20 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 21 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 22 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 23 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.48 0.15 40 41 42 A A A Frequencies -- 1305.0120 1324.0078 1370.2895 Red. masses -- 1.2560 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4645 IR Inten -- 0.5262 9.8632 0.9089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 2 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 3 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.36 0.46 0.22 0.14 0.07 0.02 -0.01 0.00 0.00 5 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 0.01 0.00 0.00 6 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 0.01 0.03 0.02 11 6 0.00 0.00 0.00 0.06 -0.02 0.08 0.01 0.01 0.03 12 6 0.00 0.00 0.00 0.06 0.02 0.08 -0.01 0.01 -0.03 13 6 0.00 0.00 0.00 -0.02 0.05 -0.06 -0.01 0.03 -0.02 14 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 -0.03 -0.23 -0.13 15 1 0.00 0.00 -0.01 0.06 -0.02 0.03 -0.16 0.01 -0.28 16 1 0.00 0.00 0.01 0.06 0.02 0.03 0.16 0.01 0.28 17 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 0.03 -0.23 0.13 18 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 -0.05 -0.08 -0.05 19 1 0.00 -0.07 -0.02 0.23 0.42 0.23 0.18 0.35 0.17 20 1 0.02 0.06 0.03 0.13 0.27 0.14 0.13 0.29 0.13 21 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 0.05 -0.08 0.05 22 1 0.00 -0.07 0.02 0.23 -0.42 0.23 -0.18 0.35 -0.17 23 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 -0.13 0.29 -0.13 43 44 45 A A A Frequencies -- 1405.1378 1459.6526 1461.2677 Red. masses -- 1.5824 1.3464 2.8433 Frc consts -- 1.8408 1.6902 3.5772 IR Inten -- 2.7884 5.4425 58.7573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.03 0.04 0.07 0.23 0.01 2 6 0.00 0.00 0.00 -0.05 0.03 -0.04 0.07 -0.23 0.01 3 8 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.02 -0.03 -0.01 4 1 0.00 0.00 0.00 -0.10 -0.15 -0.05 -0.41 -0.16 -0.18 5 1 0.00 0.00 0.00 0.11 -0.15 0.05 -0.41 0.16 -0.17 6 8 0.00 0.00 0.00 0.04 -0.02 0.02 -0.02 0.03 -0.01 7 6 0.00 0.00 0.00 0.00 0.12 0.00 0.02 0.00 0.03 8 1 0.00 0.03 0.00 0.00 -0.69 0.00 -0.05 -0.01 -0.07 9 1 0.00 0.04 0.00 0.00 -0.65 0.00 -0.01 -0.01 0.03 10 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 11 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 12 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 13 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 14 1 -0.06 -0.40 -0.25 0.00 -0.01 -0.01 0.01 -0.12 -0.08 15 1 -0.15 -0.05 -0.32 -0.01 0.00 -0.01 0.18 -0.04 0.10 16 1 0.15 -0.05 0.32 0.01 0.00 0.01 0.18 0.04 0.10 17 1 0.06 -0.40 0.25 0.00 -0.01 0.01 0.01 0.11 -0.08 18 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 19 1 -0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 0.20 0.10 20 1 -0.06 -0.18 -0.09 -0.01 -0.01 -0.01 0.12 0.24 0.05 21 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 22 1 0.11 -0.23 0.08 0.01 0.00 0.00 0.02 -0.20 0.10 23 1 0.06 -0.18 0.09 0.01 -0.01 0.01 0.12 -0.24 0.05 46 47 48 A A A Frequencies -- 1483.5611 1518.1644 1539.0108 Red. masses -- 1.8470 1.0984 1.2157 Frc consts -- 2.3952 1.4916 1.6965 IR Inten -- 9.7188 0.8047 9.8893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 5 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 8 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 9 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 10 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 11 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 12 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 13 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 14 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 15 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 16 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 17 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 18 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 19 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 20 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 21 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 22 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 23 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 49 50 51 A A A Frequencies -- 1568.9725 1573.4797 1613.1265 Red. masses -- 2.6998 1.2333 3.8022 Frc consts -- 3.9157 1.7991 5.8293 IR Inten -- 18.6355 1.2146 1.7829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 2 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 3 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 5 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 6 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 8 1 0.23 0.00 0.35 0.38 0.00 0.57 0.00 0.00 0.00 9 1 0.38 0.00 -0.12 0.66 0.00 -0.19 0.00 0.00 0.00 10 6 0.02 0.19 0.09 0.00 -0.05 -0.02 0.07 0.12 0.21 11 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 12 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 13 6 0.02 -0.19 0.09 0.00 0.05 -0.02 -0.07 0.12 -0.22 14 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 15 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 16 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 17 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 18 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 19 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 20 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 21 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 22 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 23 1 0.06 0.04 0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 52 53 54 A A A Frequencies -- 2966.7355 3016.4937 3032.3177 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5609 5.6901 5.7455 IR Inten -- 203.6944 36.2254 76.3415 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.79 0.00 -0.58 0.00 0.00 0.00 0.01 0.00 -0.01 9 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 16 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.03 -0.03 0.02 19 1 0.00 0.00 0.01 -0.09 -0.13 0.36 0.10 0.14 -0.39 20 1 0.01 0.00 0.00 0.53 -0.18 -0.15 -0.51 0.17 0.15 21 6 0.00 0.00 0.00 0.04 0.03 0.02 0.03 0.03 0.03 22 1 0.00 0.00 0.01 0.09 -0.13 -0.36 0.11 -0.16 -0.44 23 1 0.01 0.00 0.00 -0.53 -0.18 0.15 -0.47 -0.16 0.14 55 56 57 A A A Frequencies -- 3033.4063 3058.2714 3111.4522 Red. masses -- 1.1031 1.1034 1.0958 Frc consts -- 5.9804 6.0807 6.2503 IR Inten -- 3.8795 54.7769 40.9719 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 0.01 -0.05 -0.04 0.00 0.05 0.00 0.00 0.00 19 1 -0.11 -0.21 0.56 0.10 0.19 -0.49 0.00 0.00 0.00 20 1 -0.33 0.12 0.08 0.42 -0.15 -0.10 0.00 0.00 0.00 21 6 -0.04 0.00 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 22 1 0.10 -0.20 -0.52 0.10 -0.19 -0.49 0.00 0.00 0.00 23 1 0.38 0.14 -0.09 0.42 0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3538 3163.3320 3182.8020 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9987 2.4075 29.6897 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.04 11 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 12 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 13 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.04 14 1 0.13 -0.16 0.24 0.08 -0.10 0.16 0.26 -0.31 0.49 15 1 -0.09 0.63 0.03 -0.09 0.66 0.03 0.04 -0.31 -0.02 16 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 -0.04 -0.31 0.02 17 1 -0.13 -0.16 -0.24 0.09 0.11 0.16 -0.26 -0.31 -0.49 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 20 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 23 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6342 3240.2842 3259.6690 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7382 6.9030 IR Inten -- 25.2860 0.3592 8.2272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 2 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.21 -0.44 0.52 5 1 0.00 0.00 0.00 0.21 0.44 0.52 0.20 0.43 0.51 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 0.27 0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 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 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.902231806.390851945.89302 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00005 Z -0.02684 -0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95339 0.99909 0.92746 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.1 (Joules/Mol) 121.38770 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.78 189.74 234.01 241.13 (Kelvin) 334.61 380.67 562.77 758.99 790.30 838.20 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.11 1222.08 1247.21 1332.11 1383.31 1383.72 1398.64 1450.47 1463.08 1474.66 1513.39 1542.87 1554.20 1599.01 1674.67 1708.77 1714.04 1724.90 1744.59 1775.35 1856.87 1877.62 1904.95 1971.54 2021.68 2100.11 2102.44 2134.51 2184.30 2214.29 2257.40 2263.88 2320.93 4268.47 4340.06 4362.82 4364.39 4400.16 4476.68 4547.04 4551.32 4579.34 4602.12 4662.04 4689.93 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133123D-72 -72.875747 -167.802609 Total V=0 0.126459D+17 16.101949 37.076108 Vib (Bot) 0.279929D-86 -86.552951 -199.295536 Vib (Bot) 1 0.313274D+01 0.495925 1.141909 Vib (Bot) 2 0.184386D+01 0.265727 0.611860 Vib (Bot) 3 0.154519D+01 0.188983 0.435148 Vib (Bot) 4 0.124197D+01 0.094109 0.216695 Vib (Bot) 5 0.120339D+01 0.080407 0.185144 Vib (Bot) 6 0.845929D+00 -0.072666 -0.167320 Vib (Bot) 7 0.732454D+00 -0.135220 -0.311355 Vib (Bot) 8 0.458610D+00 -0.338557 -0.779555 Vib (Bot) 9 0.303867D+00 -0.517317 -1.191167 Vib (Bot) 10 0.285896D+00 -0.543792 -1.252127 Vib (Bot) 11 0.260891D+00 -0.583541 -1.343654 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383769 Vib (V=0) 0.265916D+03 2.424745 5.583181 Vib (V=0) 1 0.367239D+01 0.564949 1.300844 Vib (V=0) 2 0.241045D+01 0.382098 0.879813 Vib (V=0) 3 0.212407D+01 0.327170 0.753336 Vib (V=0) 4 0.183883D+01 0.264543 0.609132 Vib (V=0) 5 0.180313D+01 0.256027 0.589525 Vib (V=0) 6 0.148265D+01 0.171038 0.393829 Vib (V=0) 7 0.138684D+01 0.142027 0.327029 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035467 0.081667 Vib (V=0) 10 0.107597D+01 0.031798 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645097D+06 5.809625 13.377155 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011283 -0.000002079 0.000009231 2 6 0.000001305 0.000001850 -0.000006461 3 8 0.000011822 -0.000006848 0.000006206 4 1 -0.000000439 0.000005517 -0.000008200 5 1 0.000009486 -0.000002855 0.000003782 6 8 -0.000001305 -0.000002116 -0.000001541 7 6 -0.000000272 0.000007713 0.000002480 8 1 -0.000001310 -0.000000410 0.000001192 9 1 0.000000049 -0.000000494 0.000002235 10 6 -0.000004797 -0.000003717 -0.000009381 11 6 -0.000002064 0.000007342 0.000011853 12 6 0.000004015 -0.000002111 -0.000009364 13 6 0.000001232 -0.000001311 0.000000742 14 1 -0.000001604 -0.000000164 0.000000128 15 1 -0.000000904 0.000000987 -0.000000743 16 1 -0.000001812 0.000000647 0.000001882 17 1 -0.000000608 -0.000000168 -0.000000430 18 6 -0.000006215 -0.000004120 0.000003782 19 1 0.000005531 0.000000789 -0.000001597 20 1 -0.000000414 0.000000166 -0.000003234 21 6 0.000001143 -0.000001966 -0.000003537 22 1 -0.000001837 0.000003361 0.000002173 23 1 0.000000282 -0.000000011 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011853 RMS 0.000004477 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011644 RMS 0.000002204 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 --- -0.07687 0.00053 0.00226 0.00416 0.00481 Eigenvalues --- 0.00577 0.00790 0.01346 0.01426 0.01534 Eigenvalues --- 0.01811 0.01973 0.02321 0.02557 0.02879 Eigenvalues --- 0.03325 0.03538 0.03992 0.04039 0.04651 Eigenvalues --- 0.05541 0.05869 0.06326 0.06817 0.07233 Eigenvalues --- 0.08409 0.08623 0.09918 0.10366 0.10692 Eigenvalues --- 0.10969 0.11791 0.12070 0.12686 0.13166 Eigenvalues --- 0.14334 0.16534 0.18867 0.21694 0.23290 Eigenvalues --- 0.24325 0.25798 0.27155 0.28020 0.28797 Eigenvalues --- 0.28929 0.31100 0.32159 0.32581 0.33010 Eigenvalues --- 0.34805 0.35294 0.35411 0.35474 0.35734 Eigenvalues --- 0.35926 0.36105 0.37843 0.41545 0.42901 Eigenvalues --- 0.44072 0.45258 0.48179 Eigenvectors required to have negative eigenvalues: R7 A8 D1 D14 D4 1 -0.37335 -0.27202 0.24065 -0.22211 -0.21308 D38 A47 D6 R1 A9 1 0.17886 -0.17730 0.17593 0.17276 -0.16866 Angle between quadratic step and forces= 69.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016226 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R2 2.63204 0.00001 0.00000 0.00008 0.00008 2.63212 R3 2.04352 0.00001 0.00000 0.00004 0.00004 2.04356 R4 2.04357 0.00000 0.00000 -0.00002 -0.00002 2.04356 R5 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63212 R6 2.68445 -0.00001 0.00000 -0.00005 -0.00005 2.68440 R7 4.75894 0.00000 0.00000 -0.00034 -0.00034 4.75860 R8 4.42235 0.00000 0.00000 -0.00036 -0.00036 4.42198 R9 4.42121 0.00001 0.00000 0.00078 0.00078 4.42199 R10 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R11 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R12 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R13 2.61311 -0.00001 0.00000 -0.00005 -0.00005 2.61306 R14 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R17 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86224 R18 2.61303 0.00000 0.00000 0.00003 0.00003 2.61306 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86222 0.00000 0.00000 0.00001 0.00001 2.86224 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R23 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R24 2.94357 0.00000 0.00000 -0.00002 -0.00002 2.94355 R25 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07553 R26 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 A1 1.90161 0.00000 0.00000 -0.00006 -0.00006 1.90156 A2 2.22098 0.00000 0.00000 -0.00010 -0.00010 2.22089 A3 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A4 2.22076 0.00000 0.00000 0.00013 0.00013 2.22089 A5 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A6 2.03268 0.00000 0.00000 -0.00004 -0.00004 2.03264 A7 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A8 1.15200 0.00000 0.00000 -0.00019 -0.00019 1.15181 A9 1.81554 0.00000 0.00000 -0.00013 -0.00013 1.81541 A10 0.91676 0.00000 0.00000 0.00006 0.00006 0.91682 A11 1.81545 0.00000 0.00000 -0.00004 -0.00004 1.81541 A12 1.84725 0.00000 0.00000 -0.00004 -0.00004 1.84721 A13 1.87262 0.00000 0.00000 -0.00001 -0.00001 1.87260 A14 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A15 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A16 1.91798 0.00000 0.00000 -0.00003 -0.00003 1.91795 A17 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A18 1.93003 0.00000 0.00000 0.00001 0.00001 1.93005 A19 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 A20 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A21 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A22 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A23 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A24 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A25 2.13946 0.00000 0.00000 0.00015 0.00015 2.13961 A26 1.46480 0.00000 0.00000 -0.00004 -0.00004 1.46475 A27 1.44980 0.00000 0.00000 0.00006 0.00006 1.44986 A28 2.07699 0.00000 0.00000 -0.00004 -0.00004 2.07695 A29 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A30 2.02371 0.00000 0.00000 -0.00002 -0.00002 2.02368 A31 2.06896 0.00000 0.00000 -0.00003 -0.00003 2.06893 A32 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A33 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A34 1.92279 0.00000 0.00000 -0.00005 -0.00005 1.92274 A35 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A36 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96918 A37 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A38 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A39 1.90559 0.00000 0.00000 0.00003 0.00003 1.90562 A40 1.77300 0.00000 0.00000 0.00012 0.00012 1.77312 A41 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A42 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A43 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A44 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A45 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A46 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A47 1.77319 0.00001 0.00000 -0.00007 -0.00007 1.77312 D1 -2.59233 0.00000 0.00000 -0.00007 -0.00007 -2.59240 D2 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D3 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D4 2.59258 0.00000 0.00000 -0.00018 -0.00018 2.59239 D5 0.18714 0.00000 0.00000 0.00003 0.00003 0.18717 D6 -2.47210 0.00000 0.00000 0.00036 0.00036 -2.47174 D7 1.92768 0.00000 0.00000 0.00030 0.00030 1.92798 D8 1.28015 0.00000 0.00000 0.00026 0.00026 1.28041 D9 -1.79768 0.00000 0.00000 -0.00007 -0.00007 -1.79776 D10 -2.44522 0.00000 0.00000 -0.00012 -0.00012 -2.44533 D11 -1.28057 0.00000 0.00000 0.00015 0.00015 -1.28041 D12 2.44543 0.00000 0.00000 -0.00010 -0.00010 2.44533 D13 -0.18690 0.00000 0.00000 -0.00027 -0.00027 -0.18717 D14 2.47176 0.00000 0.00000 -0.00002 -0.00002 2.47174 D15 -0.30124 0.00000 0.00000 -0.00020 -0.00020 -0.30144 D16 1.78348 0.00000 0.00000 -0.00024 -0.00024 1.78325 D17 -2.37584 0.00000 0.00000 -0.00020 -0.00020 -2.37604 D18 0.11983 0.00000 0.00000 0.00000 0.00000 0.11984 D19 2.22658 0.00000 0.00000 -0.00004 -0.00004 2.22654 D20 -2.01205 0.00000 0.00000 -0.00007 -0.00007 -2.01211 D21 2.43218 0.00000 0.00000 -0.00004 -0.00004 2.43214 D22 -1.74426 0.00000 0.00000 -0.00008 -0.00008 -1.74434 D23 0.30030 0.00000 0.00000 -0.00011 -0.00011 0.30019 D24 0.34142 0.00000 0.00000 0.00007 0.00007 0.34150 D25 -0.42615 0.00000 0.00000 0.00015 0.00015 -0.42600 D26 -0.34154 0.00000 0.00000 0.00005 0.00005 -0.34149 D27 0.30115 0.00000 0.00000 0.00029 0.00029 0.30144 D28 -1.78354 0.00000 0.00000 0.00030 0.00030 -1.78325 D29 2.37573 0.00000 0.00000 0.00031 0.00031 2.37604 D30 2.98728 0.00000 0.00000 -0.00004 -0.00004 2.98724 D31 -0.58108 0.00000 0.00000 0.00012 0.00012 -0.58096 D32 0.09531 0.00000 0.00000 -0.00011 -0.00011 0.09520 D33 2.81014 0.00000 0.00000 0.00005 0.00005 2.81018 D34 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D35 -2.89291 0.00000 0.00000 -0.00007 -0.00007 -2.89299 D36 2.89306 0.00000 0.00000 -0.00008 -0.00008 2.89298 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.55052 0.00000 0.00000 -0.00004 -0.00004 0.55048 D39 2.72545 0.00000 0.00000 -0.00003 -0.00003 2.72543 D40 -1.55806 0.00000 0.00000 -0.00003 -0.00003 -1.55809 D41 -3.00546 0.00000 0.00000 0.00012 0.00012 -3.00534 D42 -0.83052 0.00000 0.00000 0.00013 0.00013 -0.83039 D43 1.16915 0.00000 0.00000 0.00013 0.00013 1.16928 D44 -1.20402 0.00000 0.00000 -0.00009 -0.00009 -1.20411 D45 1.68810 0.00000 0.00000 -0.00017 -0.00017 1.68793 D46 -2.98714 0.00000 0.00000 -0.00010 -0.00010 -2.98724 D47 -0.09502 0.00000 0.00000 -0.00018 -0.00018 -0.09520 D48 0.58086 0.00000 0.00000 0.00010 0.00010 0.58096 D49 -2.81020 0.00000 0.00000 0.00002 0.00002 -2.81018 D50 -0.56200 0.00000 0.00000 0.00026 0.00026 -0.56174 D51 -2.56166 0.00000 0.00000 0.00025 0.00025 -2.56141 D52 1.61301 0.00000 0.00000 0.00020 0.00020 1.61321 D53 -2.72547 0.00000 0.00000 0.00005 0.00005 -2.72542 D54 1.55805 0.00000 0.00000 0.00004 0.00004 1.55809 D55 -0.55046 0.00000 0.00000 -0.00002 -0.00002 -0.55047 D56 0.83014 0.00000 0.00000 0.00025 0.00025 0.83039 D57 -1.16952 0.00000 0.00000 0.00024 0.00024 -1.16928 D58 3.00516 0.00000 0.00000 0.00018 0.00018 3.00534 D59 0.62006 0.00000 0.00000 -0.00027 -0.00027 0.61979 D60 2.64980 0.00000 0.00000 -0.00025 -0.00025 2.64956 D61 -1.57351 0.00000 0.00000 -0.00021 -0.00021 -1.57371 D62 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 -2.16728 0.00000 0.00000 -0.00004 -0.00004 -2.16732 D64 2.09734 0.00000 0.00000 -0.00003 -0.00003 2.09732 D65 2.16741 0.00000 0.00000 -0.00009 -0.00009 2.16731 D66 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D67 -2.01844 0.00000 0.00000 -0.00012 -0.00012 -2.01855 D68 -2.09726 0.00000 0.00000 -0.00006 -0.00006 -2.09732 D69 2.01865 0.00000 0.00000 -0.00010 -0.00010 2.01855 D70 0.00008 0.00000 0.00000 -0.00009 -0.00009 0.00000 D71 -0.61959 0.00000 0.00000 -0.00022 -0.00022 -0.61980 D72 1.57390 0.00000 0.00000 -0.00019 -0.00019 1.57371 D73 -2.64936 0.00000 0.00000 -0.00021 -0.00021 -2.64956 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-8.081116D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3834 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3928 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0814 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3929 -DE/DX = 0.0 ! ! R6 R(3,7) 1.4205 -DE/DX = 0.0 ! ! R7 R(4,12) 2.5183 -DE/DX = 0.0 ! ! R8 R(4,19) 2.3402 -DE/DX = 0.0 ! ! R9 R(5,22) 2.3396 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4205 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1045 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0936 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,13) 1.4114 -DE/DX = 0.0 ! ! R15 R(10,14) 1.0871 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(11,21) 1.5146 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3828 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0889 -DE/DX = 0.0 ! ! R20 R(12,18) 1.5146 -DE/DX = 0.0 ! ! R21 R(13,17) 1.0871 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R24 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0983 -DE/DX = 0.0 ! ! R26 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9543 -DE/DX = 0.0 ! ! A2 A(2,1,4) 127.253 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4627 -DE/DX = 0.0 ! ! A4 A(1,2,5) 127.2399 -DE/DX = 0.0 ! ! A5 A(1,2,6) 108.9496 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.4638 -DE/DX = 0.0 ! ! A7 A(1,3,7) 105.8378 -DE/DX = 0.0 ! ! A8 A(1,4,12) 66.0048 -DE/DX = 0.0 ! ! A9 A(1,4,19) 104.0228 -DE/DX = 0.0 ! ! A10 A(12,4,19) 52.5264 -DE/DX = 0.0 ! ! A11 A(2,5,22) 104.0177 -DE/DX = 0.0 ! ! A12 A(2,6,7) 105.8398 -DE/DX = 0.0 ! ! A13 A(3,7,6) 107.2931 -DE/DX = 0.0 ! ! A14 A(3,7,8) 109.8894 -DE/DX = 0.0 ! ! A15 A(3,7,9) 109.5598 -DE/DX = 0.0 ! ! A16 A(6,7,8) 109.892 -DE/DX = 0.0 ! ! A17 A(6,7,9) 109.5617 -DE/DX = 0.0 ! ! A18 A(8,7,9) 110.5828 -DE/DX = 0.0 ! ! A19 A(11,10,13) 118.5398 -DE/DX = 0.0 ! ! A20 A(11,10,14) 120.1311 -DE/DX = 0.0 ! ! A21 A(13,10,14) 119.7623 -DE/DX = 0.0 ! ! A22 A(10,11,15) 118.9992 -DE/DX = 0.0 ! ! A23 A(10,11,21) 120.6672 -DE/DX = 0.0 ! ! A24 A(15,11,21) 115.9482 -DE/DX = 0.0 ! ! A25 A(4,12,13) 122.5819 -DE/DX = 0.0 ! ! A26 A(4,12,16) 83.9267 -DE/DX = 0.0 ! ! A27 A(4,12,18) 83.0673 -DE/DX = 0.0 ! ! A28 A(13,12,16) 119.0029 -DE/DX = 0.0 ! ! A29 A(13,12,18) 120.6695 -DE/DX = 0.0 ! ! A30 A(16,12,18) 115.9499 -DE/DX = 0.0 ! ! A31 A(10,13,12) 118.5428 -DE/DX = 0.0 ! ! A32 A(10,13,17) 119.7617 -DE/DX = 0.0 ! ! A33 A(12,13,17) 120.1307 -DE/DX = 0.0 ! ! A34 A(12,18,19) 110.1679 -DE/DX = 0.0 ! ! A35 A(12,18,20) 108.0562 -DE/DX = 0.0 ! ! A36 A(12,18,21) 112.8259 -DE/DX = 0.0 ! ! A37 A(19,18,20) 105.3228 -DE/DX = 0.0 ! ! A38 A(19,18,21) 110.9635 -DE/DX = 0.0 ! ! A39 A(20,18,21) 109.1824 -DE/DX = 0.0 ! ! A40 A(4,19,18) 101.5854 -DE/DX = 0.0 ! ! A41 A(11,21,18) 112.8251 -DE/DX = 0.0 ! ! A42 A(11,21,22) 110.163 -DE/DX = 0.0 ! ! A43 A(11,21,23) 108.0592 -DE/DX = 0.0 ! ! A44 A(18,21,22) 110.9635 -DE/DX = 0.0 ! ! A45 A(18,21,23) 109.1842 -DE/DX = 0.0 ! ! A46 A(22,21,23) 105.3241 -DE/DX = 0.0 ! ! A47 A(5,22,21) 101.5962 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -148.5296 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0089 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.023 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 148.5436 -DE/DX = 0.0 ! ! D5 D(2,1,3,7) 10.7221 -DE/DX = 0.0 ! ! D6 D(4,1,3,7) -141.6406 -DE/DX = 0.0 ! ! D7 D(2,1,4,12) 110.4481 -DE/DX = 0.0 ! ! D8 D(2,1,4,19) 73.3473 -DE/DX = 0.0 ! ! D9 D(3,1,4,12) -102.9997 -DE/DX = 0.0 ! ! D10 D(3,1,4,19) -140.1005 -DE/DX = 0.0 ! ! D11 D(1,2,5,22) -73.371 -DE/DX = 0.0 ! ! D12 D(6,2,5,22) 140.1128 -DE/DX = 0.0 ! ! D13 D(1,2,6,7) -10.7084 -DE/DX = 0.0 ! ! D14 D(5,2,6,7) 141.6215 -DE/DX = 0.0 ! ! D15 D(1,3,7,6) -17.2596 -DE/DX = 0.0 ! ! D16 D(1,3,7,8) 102.1861 -DE/DX = 0.0 ! ! D17 D(1,3,7,9) -136.1257 -DE/DX = 0.0 ! ! D18 D(1,4,12,13) 6.8659 -DE/DX = 0.0 ! ! D19 D(1,4,12,16) 127.5738 -DE/DX = 0.0 ! ! D20 D(1,4,12,18) -115.2819 -DE/DX = 0.0 ! ! D21 D(19,4,12,13) 139.3535 -DE/DX = 0.0 ! ! D22 D(19,4,12,16) -99.9386 -DE/DX = 0.0 ! ! D23 D(19,4,12,18) 17.2058 -DE/DX = 0.0 ! ! D24 D(1,4,19,18) 19.5621 -DE/DX = 0.0 ! ! D25 D(12,4,19,18) -24.4164 -DE/DX = 0.0 ! ! D26 D(2,5,22,21) -19.5688 -DE/DX = 0.0 ! ! D27 D(2,6,7,3) 17.2544 -DE/DX = 0.0 ! ! D28 D(2,6,7,8) -102.1896 -DE/DX = 0.0 ! ! D29 D(2,6,7,9) 136.1193 -DE/DX = 0.0 ! ! D30 D(13,10,11,15) 171.1583 -DE/DX = 0.0 ! ! D31 D(13,10,11,21) -33.2936 -DE/DX = 0.0 ! ! D32 D(14,10,11,15) 5.4609 -DE/DX = 0.0 ! ! D33 D(14,10,11,21) 161.009 -DE/DX = 0.0 ! ! D34 D(11,10,13,12) 0.0087 -DE/DX = 0.0 ! ! D35 D(11,10,13,17) -165.7516 -DE/DX = 0.0 ! ! D36 D(14,10,13,12) 165.7602 -DE/DX = 0.0 ! ! D37 D(14,10,13,17) -0.0001 -DE/DX = 0.0 ! ! D38 D(10,11,21,18) 31.5422 -DE/DX = 0.0 ! ! D39 D(10,11,21,22) 156.157 -DE/DX = 0.0 ! ! D40 D(10,11,21,23) -89.2702 -DE/DX = 0.0 ! ! D41 D(15,11,21,18) -172.1999 -DE/DX = 0.0 ! ! D42 D(15,11,21,22) -47.5852 -DE/DX = 0.0 ! ! D43 D(15,11,21,23) 66.9876 -DE/DX = 0.0 ! ! D44 D(4,12,13,10) -68.9854 -DE/DX = 0.0 ! ! D45 D(4,12,13,17) 96.7208 -DE/DX = 0.0 ! ! D46 D(16,12,13,10) -171.1504 -DE/DX = 0.0 ! ! D47 D(16,12,13,17) -5.4441 -DE/DX = 0.0 ! ! D48 D(18,12,13,10) 33.2809 -DE/DX = 0.0 ! ! D49 D(18,12,13,17) -161.0129 -DE/DX = 0.0 ! ! D50 D(4,12,18,19) -32.2003 -DE/DX = 0.0 ! ! D51 D(4,12,18,20) -146.7725 -DE/DX = 0.0 ! ! D52 D(4,12,18,21) 92.4188 -DE/DX = 0.0 ! ! D53 D(13,12,18,19) -156.1579 -DE/DX = 0.0 ! ! D54 D(13,12,18,20) 89.2699 -DE/DX = 0.0 ! ! D55 D(13,12,18,21) -31.5388 -DE/DX = 0.0 ! ! D56 D(16,12,18,19) 47.5638 -DE/DX = 0.0 ! ! D57 D(16,12,18,20) -67.0084 -DE/DX = 0.0 ! ! D58 D(16,12,18,21) 172.1828 -DE/DX = 0.0 ! ! D59 D(12,18,19,4) 35.5269 -DE/DX = 0.0 ! ! D60 D(20,18,19,4) 151.8225 -DE/DX = 0.0 ! ! D61 D(21,18,19,4) -90.1552 -DE/DX = 0.0 ! ! D62 D(12,18,21,11) 0.0003 -DE/DX = 0.0 ! ! D63 D(12,18,21,22) -124.1758 -DE/DX = 0.0 ! ! D64 D(12,18,21,23) 120.1689 -DE/DX = 0.0 ! ! D65 D(19,18,21,11) 124.1834 -DE/DX = 0.0 ! ! D66 D(19,18,21,22) 0.0073 -DE/DX = 0.0 ! ! D67 D(19,18,21,23) -115.648 -DE/DX = 0.0 ! ! D68 D(20,18,21,11) -120.1639 -DE/DX = 0.0 ! ! D69 D(20,18,21,22) 115.66 -DE/DX = 0.0 ! ! D70 D(20,18,21,23) 0.0047 -DE/DX = 0.0 ! ! D71 D(11,21,22,5) -35.4996 -DE/DX = 0.0 ! ! D72 D(18,21,22,5) 90.1778 -DE/DX = 0.0 ! ! 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0120\\\@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 34 minutes 6.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Jan 18 17:57:23 2017.