Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043958/Gau-24964.inp" -scrdir="/home/scan-user-1/run/10043958/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24965. 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 20-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1254936.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69404 -0.77206 1.42434 C -0.82441 -1.28625 -0.04563 C -0.81847 1.29018 -0.04271 C -0.69428 0.7721 1.42426 H -1.5409 -1.15928 2.01669 H 0.22452 -1.16668 1.89453 H -1.54132 1.15914 2.01647 H 0.2241 1.16699 1.89458 C -1.98883 -0.7279 -0.64246 C -1.99639 0.72386 -0.6472 H -0.84403 2.39702 -0.05373 H -0.84985 -2.3931 -0.05664 C 0.92147 0.561 -1.19192 H 0.95962 1.01347 -2.20139 C 1.0024 -0.87567 -1.24695 H 1.04033 -1.32799 -2.25651 C 2.79853 -0.21787 -0.00492 O 2.17906 -1.37553 -0.59276 O 2.17909 0.93994 -0.59237 H 3.85343 -0.21772 -0.31445 H 2.62317 -0.21797 1.08006 H -2.77704 1.3611 -1.03049 H -2.76877 -1.36522 -1.02703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5627 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5442 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1036 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1048 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4226 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1072 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.2246 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5607 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.44 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.1072 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.209 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1048 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4518 calculate D2E/DX2 analytically ! ! R15 R(9,23) 1.0781 calculate D2E/DX2 analytically ! ! R16 R(10,22) 1.0781 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1069 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.44 calculate D2E/DX2 analytically ! ! R19 R(13,19) 1.4438 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.1069 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4361 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4386 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4385 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0994 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.2062 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.9903 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.6193 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.5345 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.937 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.5136 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 109.4975 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 109.889 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 112.2544 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 111.6772 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 111.9097 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 101.4203 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 109.2149 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 110.062 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 108.4653 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 111.7212 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 107.2233 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 110.0594 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.391 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.5356 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.9337 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.0798 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 110.3427 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.5118 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 113.46 calculate D2E/DX2 analytically ! ! A26 A(2,9,23) 120.6475 calculate D2E/DX2 analytically ! ! A27 A(10,9,23) 125.887 calculate D2E/DX2 analytically ! ! A28 A(3,10,9) 112.8075 calculate D2E/DX2 analytically ! ! A29 A(3,10,22) 120.6021 calculate D2E/DX2 analytically ! ! A30 A(9,10,22) 126.582 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.5097 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 113.1713 calculate D2E/DX2 analytically ! ! A33 A(3,13,19) 112.5452 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 111.7796 calculate D2E/DX2 analytically ! ! A35 A(14,13,19) 103.9685 calculate D2E/DX2 analytically ! ! A36 A(15,13,19) 103.2241 calculate D2E/DX2 analytically ! ! A37 A(2,15,13) 96.7387 calculate D2E/DX2 analytically ! ! A38 A(2,15,16) 116.4386 calculate D2E/DX2 analytically ! ! A39 A(2,15,18) 111.2595 calculate D2E/DX2 analytically ! ! A40 A(13,15,16) 116.3898 calculate D2E/DX2 analytically ! ! A41 A(13,15,18) 112.0802 calculate D2E/DX2 analytically ! ! A42 A(16,15,18) 104.1916 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 107.1811 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 107.3526 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 109.5486 calculate D2E/DX2 analytically ! ! A46 A(19,17,20) 107.3439 calculate D2E/DX2 analytically ! ! A47 A(19,17,21) 109.543 calculate D2E/DX2 analytically ! ! A48 A(20,17,21) 115.5343 calculate D2E/DX2 analytically ! ! A49 A(15,18,17) 105.0031 calculate D2E/DX2 analytically ! ! A50 A(13,19,17) 109.4759 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -55.6388 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -178.6495 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 69.2922 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 65.2057 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -57.8051 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -169.8634 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -178.0081 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 58.9812 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -53.0771 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.235 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 119.8913 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -122.1884 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.1326 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0063 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 117.9139 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 121.9434 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -117.9303 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.01 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) 57.9879 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,23) -121.2098 calculate D2E/DX2 analytically ! ! D21 D(12,2,9,10) 179.9324 calculate D2E/DX2 analytically ! ! D22 D(12,2,9,23) 0.7348 calculate D2E/DX2 analytically ! ! D23 D(15,2,9,10) -67.1425 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,23) 113.6598 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,13) -63.9268 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,16) 172.1142 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,18) 52.9537 calculate D2E/DX2 analytically ! ! D28 D(9,2,15,13) 59.6656 calculate D2E/DX2 analytically ! ! D29 D(9,2,15,16) -64.2933 calculate D2E/DX2 analytically ! ! D30 D(9,2,15,18) 176.5461 calculate D2E/DX2 analytically ! ! D31 D(12,2,15,13) 178.8367 calculate D2E/DX2 analytically ! ! D32 D(12,2,15,16) 54.8777 calculate D2E/DX2 analytically ! ! D33 D(12,2,15,18) -64.2828 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,1) 55.665 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,7) -65.349 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,8) 177.9729 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 178.6571 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) 57.6431 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -59.035 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -60.8842 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 178.1018 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) 61.4237 calculate D2E/DX2 analytically ! ! D43 D(4,3,10,9) -57.8655 calculate D2E/DX2 analytically ! ! D44 D(4,3,10,22) 121.1499 calculate D2E/DX2 analytically ! ! D45 D(11,3,10,9) -179.8633 calculate D2E/DX2 analytically ! ! D46 D(11,3,10,22) -0.8478 calculate D2E/DX2 analytically ! ! D47 D(13,3,10,9) 59.4704 calculate D2E/DX2 analytically ! ! D48 D(13,3,10,22) -121.5142 calculate D2E/DX2 analytically ! ! D49 D(4,3,13,14) -172.0726 calculate D2E/DX2 analytically ! ! D50 D(4,3,13,15) 60.8792 calculate D2E/DX2 analytically ! ! D51 D(4,3,13,19) -55.679 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,14) 70.1019 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,15) -56.9463 calculate D2E/DX2 analytically ! ! D54 D(10,3,13,19) -173.5045 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,14) -51.6123 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,15) -178.6605 calculate D2E/DX2 analytically ! ! D57 D(11,3,13,19) 64.7814 calculate D2E/DX2 analytically ! ! D58 D(2,9,10,3) -0.0541 calculate D2E/DX2 analytically ! ! D59 D(2,9,10,22) -178.9988 calculate D2E/DX2 analytically ! ! D60 D(23,9,10,3) 179.0939 calculate D2E/DX2 analytically ! ! D61 D(23,9,10,22) 0.1492 calculate D2E/DX2 analytically ! ! D62 D(3,13,15,2) 0.085 calculate D2E/DX2 analytically ! ! D63 D(3,13,15,16) 124.0799 calculate D2E/DX2 analytically ! ! D64 D(3,13,15,18) -116.143 calculate D2E/DX2 analytically ! ! D65 D(14,13,15,2) -126.8209 calculate D2E/DX2 analytically ! ! D66 D(14,13,15,16) -2.8261 calculate D2E/DX2 analytically ! ! D67 D(14,13,15,18) 116.9511 calculate D2E/DX2 analytically ! ! D68 D(19,13,15,2) 122.0225 calculate D2E/DX2 analytically ! ! D69 D(19,13,15,16) -113.9826 calculate D2E/DX2 analytically ! ! D70 D(19,13,15,18) 5.7945 calculate D2E/DX2 analytically ! ! D71 D(3,13,19,17) 107.6886 calculate D2E/DX2 analytically ! ! D72 D(14,13,19,17) -131.4903 calculate D2E/DX2 analytically ! ! D73 D(15,13,19,17) -14.6689 calculate D2E/DX2 analytically ! ! D74 D(2,15,18,17) -102.029 calculate D2E/DX2 analytically ! ! D75 D(13,15,18,17) 5.0508 calculate D2E/DX2 analytically ! ! D76 D(16,15,18,17) 131.7303 calculate D2E/DX2 analytically ! ! D77 D(19,17,18,15) -13.982 calculate D2E/DX2 analytically ! ! D78 D(20,17,18,15) -129.0391 calculate D2E/DX2 analytically ! ! D79 D(21,17,18,15) 104.7912 calculate D2E/DX2 analytically ! ! D80 D(18,17,19,13) 18.4423 calculate D2E/DX2 analytically ! ! D81 D(20,17,19,13) 133.5053 calculate D2E/DX2 analytically ! ! D82 D(21,17,19,13) -100.3344 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.694041 -0.772060 1.424339 2 6 0 -0.824409 -1.286250 -0.045626 3 6 0 -0.818474 1.290180 -0.042713 4 6 0 -0.694279 0.772095 1.424260 5 1 0 -1.540899 -1.159281 2.016690 6 1 0 0.224521 -1.166681 1.894527 7 1 0 -1.541315 1.159135 2.016473 8 1 0 0.224099 1.166987 1.894578 9 6 0 -1.988827 -0.727896 -0.642460 10 6 0 -1.996389 0.723865 -0.647199 11 1 0 -0.844032 2.397021 -0.053729 12 1 0 -0.849855 -2.393096 -0.056639 13 6 0 0.921469 0.561000 -1.191917 14 1 0 0.959621 1.013473 -2.201391 15 6 0 1.002404 -0.875670 -1.246954 16 1 0 1.040332 -1.327991 -2.256508 17 6 0 2.798532 -0.217866 -0.004919 18 8 0 2.179059 -1.375526 -0.592763 19 8 0 2.179092 0.939940 -0.592374 20 1 0 3.853429 -0.217722 -0.314451 21 1 0 2.623166 -0.217974 1.080060 22 1 0 -2.777037 1.361105 -1.030487 23 1 0 -2.768772 -1.365221 -1.027033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562749 0.000000 3 C 2.533882 2.576439 0.000000 4 C 1.544155 2.532644 1.560719 0.000000 5 H 1.103625 2.186922 3.280685 2.190423 0.000000 6 H 1.104789 2.208788 3.298015 2.196405 1.769657 7 H 2.190436 3.278127 2.186302 1.103624 2.318416 8 H 2.196363 3.298808 2.203459 1.104788 2.922610 9 C 2.439279 1.422618 2.408745 2.863069 2.730900 10 C 2.867956 2.403329 1.440000 2.447194 3.293936 11 H 3.500037 3.683332 1.107191 2.201650 4.173672 12 H 2.201212 1.107193 3.683436 3.497957 2.509688 13 C 3.351376 2.788262 2.209022 3.082140 4.395200 14 H 4.366766 3.621990 2.810353 3.992367 5.363364 15 C 3.166143 2.224636 3.075175 3.567807 4.147312 16 H 4.106792 2.892576 3.900111 4.579005 4.995141 17 C 3.814181 3.777406 3.918975 3.901577 4.878916 18 O 3.561962 3.054201 4.048920 4.115426 4.549076 19 O 3.905505 3.778342 3.067605 3.514434 5.005225 20 H 4.900017 4.805849 4.916736 4.968350 5.951431 21 H 3.380740 3.780761 3.921739 3.479102 4.370672 22 H 3.862051 3.433832 2.194697 3.272705 4.143147 23 H 3.265820 2.179437 3.438561 3.857523 3.288516 6 7 8 9 10 6 H 0.000000 7 H 2.922750 0.000000 8 H 2.333668 1.769635 0.000000 9 C 3.395254 3.291061 3.863184 0.000000 10 C 3.868718 2.737097 3.404050 1.451788 0.000000 11 H 4.199700 2.510836 2.539643 3.379684 2.116503 12 H 2.542720 4.170642 4.199383 2.100795 3.373240 13 C 3.605101 4.088623 3.221801 3.230012 2.972733 14 H 4.697871 4.905739 4.164316 3.762443 3.352221 15 C 3.249414 4.610953 3.827196 3.055276 3.451228 16 H 4.233516 5.577550 4.911483 3.484404 4.002707 17 C 3.336717 4.981609 3.486203 4.856480 4.928554 18 O 3.170244 5.203249 4.058708 4.218195 4.673839 19 O 3.800379 4.549237 3.171511 4.489514 4.181428 20 H 4.353054 6.035910 4.468698 5.873655 5.934449 21 H 2.704977 4.485109 2.887400 4.949503 5.021033 22 H 4.894360 3.294202 4.195296 2.266222 1.078145 23 H 4.187450 4.140284 4.889291 1.078144 2.259453 11 12 13 14 15 11 H 0.000000 12 H 4.790122 0.000000 13 C 2.789882 3.626724 0.000000 14 H 3.127271 4.413488 1.106899 0.000000 15 C 3.942540 2.674003 1.440000 2.116989 0.000000 16 H 4.720040 3.089769 2.171582 2.343503 1.106902 17 C 4.484227 4.247944 2.353500 3.118057 2.280665 18 O 4.864335 3.239937 2.385509 3.127624 1.436084 19 O 3.398898 4.535489 1.443836 2.020260 2.260422 20 H 5.382471 5.188410 3.157965 3.667493 3.070961 21 H 4.488334 4.252659 2.943544 3.879660 2.911086 22 H 2.400768 4.330870 3.787503 3.931219 4.397067 23 H 4.336636 2.383367 4.165980 4.575830 3.809172 16 17 18 19 20 16 H 0.000000 17 C 3.064848 0.000000 18 O 2.016681 1.438570 0.000000 19 O 3.034736 1.438515 2.315466 0.000000 20 H 3.594133 1.099372 2.054625 2.054465 0.000000 21 H 3.856188 1.099060 2.082185 2.082067 1.859626 22 H 4.827698 5.884888 5.678348 4.993249 6.853356 23 H 4.002782 5.775467 4.966863 5.475770 6.758556 21 22 23 21 H 0.000000 22 H 6.009167 0.000000 23 H 5.901611 2.726340 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143860 0.576608 1.488557 2 6 0 0.959168 1.282768 0.106743 3 6 0 1.180011 -1.258022 -0.258836 4 6 0 1.279604 -0.945534 1.267034 5 1 0 2.046988 0.978441 1.979351 6 1 0 0.295058 0.803954 2.158191 7 1 0 2.250835 -1.306905 1.646646 8 1 0 0.500299 -1.496460 1.823559 9 6 0 2.040110 0.937389 -0.751232 10 6 0 2.174071 -0.492270 -0.965284 11 1 0 1.300184 -2.344872 -0.432581 12 1 0 0.884944 2.378087 0.250426 13 6 0 -0.797035 -0.589089 -0.982434 14 1 0 -0.978216 -0.912521 -2.025406 15 6 0 -1.012401 0.825013 -0.816502 16 1 0 -1.272788 1.393532 -1.729857 17 6 0 -2.488007 -0.180079 0.602586 18 8 0 -2.089765 1.104153 0.091080 19 8 0 -1.886506 -1.178412 -0.240535 20 1 0 -3.577445 -0.259116 0.478107 21 1 0 -2.119007 -0.296740 1.631256 22 1 0 2.924891 -0.985103 -1.561758 23 1 0 2.678143 1.701064 -1.166089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9173854 0.9071279 0.8658226 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.4342711875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.885734223292E-01 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=4.00D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.12D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.40D-04 Max=1.86D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.07D-06 Max=7.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.52D-06 Max=1.85D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.53D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.41D-08 Max=7.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.63D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.10D-09 Max=3.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15434 -1.07250 -1.04819 -0.96038 -0.93416 Alpha occ. eigenvalues -- -0.92770 -0.85970 -0.78211 -0.76697 -0.75163 Alpha occ. eigenvalues -- -0.65008 -0.62957 -0.61260 -0.61055 -0.57183 Alpha occ. eigenvalues -- -0.55134 -0.54681 -0.51331 -0.50236 -0.49700 Alpha occ. eigenvalues -- -0.49105 -0.48421 -0.45450 -0.44410 -0.43902 Alpha occ. eigenvalues -- -0.42446 -0.41109 -0.37826 -0.31469 -0.30761 Alpha virt. eigenvalues -- -0.01263 0.00329 0.05748 0.07380 0.08394 Alpha virt. eigenvalues -- 0.11598 0.14148 0.14645 0.16025 0.16612 Alpha virt. eigenvalues -- 0.16871 0.17380 0.17993 0.18647 0.19271 Alpha virt. eigenvalues -- 0.19558 0.20008 0.20132 0.20655 0.21186 Alpha virt. eigenvalues -- 0.22189 0.22517 0.22911 0.23097 0.23223 Alpha virt. eigenvalues -- 0.23389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256318 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.051016 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.267786 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863974 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862653 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863624 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860434 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.169238 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.184752 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.880239 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880540 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.964418 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847151 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.986266 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836926 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.805869 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.421010 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.453996 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.866789 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.881167 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.854443 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.855611 Mulliken charges: 1 1 C -0.256318 2 C -0.085780 3 C -0.051016 4 C -0.267786 5 H 0.136026 6 H 0.137347 7 H 0.136376 8 H 0.139566 9 C -0.169238 10 C -0.184752 11 H 0.119761 12 H 0.119460 13 C 0.035582 14 H 0.152849 15 C 0.013734 16 H 0.163074 17 C 0.194131 18 O -0.421010 19 O -0.453996 20 H 0.133211 21 H 0.118833 22 H 0.145557 23 H 0.144389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017056 2 C 0.033680 3 C 0.068745 4 C 0.008155 9 C -0.024849 10 C -0.039195 13 C 0.188431 15 C 0.176808 17 C 0.446175 18 O -0.421010 19 O -0.453996 APT charges: 1 1 C -0.256318 2 C -0.085780 3 C -0.051016 4 C -0.267786 5 H 0.136026 6 H 0.137347 7 H 0.136376 8 H 0.139566 9 C -0.169238 10 C -0.184752 11 H 0.119761 12 H 0.119460 13 C 0.035582 14 H 0.152849 15 C 0.013734 16 H 0.163074 17 C 0.194131 18 O -0.421010 19 O -0.453996 20 H 0.133211 21 H 0.118833 22 H 0.145557 23 H 0.144389 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017056 2 C 0.033680 3 C 0.068745 4 C 0.008155 9 C -0.024849 10 C -0.039195 13 C 0.188431 15 C 0.176808 17 C 0.446175 18 O -0.421010 19 O -0.453996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4231 Y= 0.0346 Z= 0.2444 Tot= 1.4443 N-N= 3.714342711875D+02 E-N=-6.674481622904D+02 KE=-3.705899948348D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.551 -4.446 77.014 -0.227 3.394 48.420 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 0.019138489 0.005811939 -0.025155593 2 6 0.017509651 -0.032029172 0.017001489 3 6 0.010090463 0.004625166 0.010463778 4 6 0.017656494 -0.004607737 -0.023349635 5 1 -0.000063574 -0.001342277 -0.002130830 6 1 -0.000441049 0.000298959 -0.002145281 7 1 -0.000069429 0.001212475 -0.001798233 8 1 -0.000221846 -0.000395442 -0.001870904 9 6 0.002083779 0.088564378 -0.014864028 10 6 0.012321061 -0.081861130 -0.007101993 11 1 0.018094314 -0.006801870 -0.007475047 12 1 0.014825987 0.004750244 -0.004610596 13 6 -0.001733843 0.017801143 0.015741476 14 1 -0.016879687 0.014138810 0.013715078 15 6 -0.035412027 -0.024879390 0.020831887 16 1 -0.018529669 -0.010179204 0.014625161 17 6 0.005837726 0.002949197 0.008814306 18 8 -0.029193367 0.010234557 -0.005215310 19 8 -0.016858470 0.011525059 0.004448314 20 1 0.000453774 0.001061559 0.000580754 21 1 -0.000559604 -0.000194863 -0.000019509 22 1 0.001377185 -0.006234499 -0.004983572 23 1 0.000573643 0.005552097 -0.005501711 ------------------------------------------------------------------- Cartesian Forces: Max 0.088564378 RMS 0.019159695 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069748103 RMS 0.011979001 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 --- -0.11224 -0.01888 0.00176 0.00197 0.00463 Eigenvalues --- 0.00968 0.01222 0.01285 0.01380 0.01670 Eigenvalues --- 0.02153 0.02366 0.02593 0.02779 0.02829 Eigenvalues --- 0.02951 0.03078 0.03088 0.03344 0.03461 Eigenvalues --- 0.03675 0.03843 0.04367 0.04463 0.05329 Eigenvalues --- 0.05725 0.05954 0.06025 0.06422 0.07111 Eigenvalues --- 0.07290 0.08573 0.08654 0.08932 0.08994 Eigenvalues --- 0.09033 0.09643 0.11243 0.14249 0.18902 Eigenvalues --- 0.21981 0.22613 0.23314 0.24040 0.25069 Eigenvalues --- 0.25098 0.25220 0.25251 0.25380 0.25636 Eigenvalues --- 0.26123 0.26909 0.27300 0.28401 0.29636 Eigenvalues --- 0.29702 0.30146 0.31222 0.33281 0.37589 Eigenvalues --- 0.39996 0.47902 0.50337 Eigenvectors required to have negative eigenvalues: R11 R7 R9 R14 R18 1 -0.65717 -0.62743 0.13884 -0.13815 0.13281 R5 D44 D20 D76 D24 1 0.12745 -0.07756 0.07455 -0.06604 0.06299 RFO step: Lambda0=4.459798910D-02 Lambda=-8.56611774D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.03816160 RMS(Int)= 0.00160334 Iteration 2 RMS(Cart)= 0.00216050 RMS(Int)= 0.00062998 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00062998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95317 -0.02643 0.00000 -0.02543 -0.02581 2.92736 R2 2.91803 -0.00479 0.00000 -0.00017 0.00019 2.91822 R3 2.08555 -0.00062 0.00000 0.00184 0.00184 2.08738 R4 2.08775 -0.00139 0.00000 -0.00017 -0.00017 2.08758 R5 2.68836 0.01449 0.00000 -0.01285 -0.01294 2.67542 R6 2.09229 -0.00504 0.00000 -0.00364 -0.00364 2.08865 R7 4.20395 -0.06975 0.00000 -0.08203 -0.08200 4.12196 R8 2.94933 -0.02404 0.00000 -0.03511 -0.03448 2.91485 R9 2.72121 0.00769 0.00000 -0.03604 -0.03588 2.68533 R10 2.09229 -0.00714 0.00000 -0.00898 -0.00898 2.08331 R11 4.17445 -0.06943 0.00000 0.21265 0.21238 4.38683 R12 2.08555 -0.00049 0.00000 0.00260 0.00260 2.08815 R13 2.08775 -0.00112 0.00000 0.00033 0.00033 2.08808 R14 2.74348 -0.06319 0.00000 -0.01699 -0.01690 2.72658 R15 2.03740 -0.00173 0.00000 0.00101 0.00101 2.03840 R16 2.03740 -0.00291 0.00000 0.00180 0.00180 2.03920 R17 2.09174 -0.00731 0.00000 -0.01582 -0.01582 2.07591 R18 2.72121 0.01197 0.00000 -0.02318 -0.02329 2.69791 R19 2.72845 -0.01157 0.00000 -0.02675 -0.02650 2.70196 R20 2.09174 -0.00981 0.00000 -0.01169 -0.01169 2.08005 R21 2.71381 -0.02345 0.00000 -0.01373 -0.01376 2.70005 R22 2.71850 0.01265 0.00000 0.00937 0.00904 2.72754 R23 2.71840 0.00398 0.00000 0.00801 0.00780 2.72620 R24 2.07751 0.00027 0.00000 -0.00172 -0.00172 2.07579 R25 2.07692 0.00007 0.00000 -0.00017 -0.00017 2.07675 A1 1.90601 0.00030 0.00000 0.01307 0.01209 1.91810 A2 1.90224 -0.00248 0.00000 -0.00700 -0.00674 1.89550 A3 1.93067 0.00007 0.00000 -0.00328 -0.00301 1.92766 A4 1.92919 -0.00134 0.00000 -0.00936 -0.00928 1.91991 A5 1.93622 0.00274 0.00000 0.00414 0.00464 1.94086 A6 1.85901 0.00061 0.00000 0.00170 0.00154 1.86055 A7 1.91109 0.01227 0.00000 0.03230 0.03074 1.94184 A8 1.91793 0.00158 0.00000 0.00711 0.00678 1.92471 A9 1.95921 -0.00867 0.00000 -0.01737 -0.01677 1.94244 A10 1.94913 0.00981 0.00000 0.01898 0.01851 1.96764 A11 1.95319 -0.01529 0.00000 -0.02049 -0.01965 1.93354 A12 1.77012 -0.00052 0.00000 -0.02415 -0.02452 1.74560 A13 1.90616 0.00910 0.00000 0.05107 0.04858 1.95474 A14 1.92094 0.00343 0.00000 0.02247 0.02043 1.94137 A15 1.89308 -0.00502 0.00000 -0.05200 -0.05132 1.84176 A16 1.94990 0.00929 0.00000 0.03334 0.03143 1.98133 A17 1.87140 -0.01037 0.00000 -0.05197 -0.05089 1.82051 A18 1.92090 -0.00705 0.00000 -0.00691 -0.00637 1.91453 A19 1.90923 0.00075 0.00000 0.00772 0.00779 1.91702 A20 1.92921 -0.00300 0.00000 -0.00493 -0.00507 1.92414 A21 1.93616 0.00387 0.00000 0.00102 0.00108 1.93723 A22 1.90380 -0.00043 0.00000 -0.00892 -0.00887 1.89493 A23 1.92584 -0.00191 0.00000 0.00395 0.00383 1.92967 A24 1.85898 0.00063 0.00000 0.00070 0.00073 1.85971 A25 1.98025 0.00356 0.00000 0.01446 0.01394 1.99419 A26 2.10570 0.00400 0.00000 0.00706 0.00729 2.11299 A27 2.19714 -0.00758 0.00000 -0.02137 -0.02114 2.17600 A28 1.96886 0.01086 0.00000 0.01525 0.01496 1.98382 A29 2.10490 0.00040 0.00000 0.00955 0.00966 2.11457 A30 2.20927 -0.01127 0.00000 -0.02459 -0.02449 2.18479 A31 1.94621 -0.00930 0.00000 -0.04098 -0.03954 1.90667 A32 1.97521 -0.00816 0.00000 -0.04701 -0.04745 1.92776 A33 1.96428 -0.00782 0.00000 -0.01427 -0.01400 1.95029 A34 1.95092 0.01134 0.00000 0.05562 0.05389 2.00481 A35 1.81459 0.00418 0.00000 0.02743 0.02520 1.83979 A36 1.80160 0.01233 0.00000 0.03138 0.03079 1.83239 A37 1.68841 0.00908 0.00000 0.04636 0.04633 1.73474 A38 2.03224 -0.01189 0.00000 -0.05896 -0.05981 1.97242 A39 1.94185 -0.00604 0.00000 -0.02729 -0.02730 1.91455 A40 2.03139 0.00474 0.00000 0.02496 0.02608 2.05746 A41 1.95617 -0.00761 0.00000 -0.01429 -0.01381 1.94236 A42 1.81849 0.00987 0.00000 0.02442 0.02303 1.84152 A43 1.87066 -0.00003 0.00000 -0.00343 -0.00373 1.86693 A44 1.87366 0.00370 0.00000 0.00753 0.00765 1.88130 A45 1.91198 -0.00284 0.00000 -0.00621 -0.00621 1.90578 A46 1.87350 -0.00041 0.00000 0.00409 0.00425 1.87775 A47 1.91189 -0.00025 0.00000 -0.00334 -0.00339 1.90850 A48 2.01645 -0.00007 0.00000 0.00130 0.00131 2.01776 A49 1.83265 0.00552 0.00000 0.00662 0.00638 1.83903 A50 1.91072 -0.00894 0.00000 -0.01383 -0.01338 1.89734 D1 -0.97108 0.01717 0.00000 0.04799 0.04839 -0.92269 D2 -3.11802 -0.00425 0.00000 -0.00178 -0.00142 -3.11945 D3 1.20938 0.00027 0.00000 0.03305 0.03347 1.24284 D4 1.13805 0.01419 0.00000 0.04024 0.04024 1.17829 D5 -1.00889 -0.00723 0.00000 -0.00953 -0.00958 -1.01846 D6 -2.96467 -0.00271 0.00000 0.02530 0.02531 -2.93936 D7 -3.10683 0.01349 0.00000 0.03624 0.03641 -3.07042 D8 1.02942 -0.00793 0.00000 -0.01353 -0.01340 1.01601 D9 -0.92637 -0.00341 0.00000 0.02130 0.02148 -0.90489 D10 -0.00410 -0.00182 0.00000 0.01074 0.01055 0.00645 D11 2.09250 -0.00376 0.00000 0.00155 0.00135 2.09385 D12 -2.13259 -0.00245 0.00000 -0.00005 -0.00027 -2.13286 D13 -2.09671 0.00188 0.00000 0.01689 0.01702 -2.07969 D14 -0.00011 -0.00005 0.00000 0.00770 0.00782 0.00770 D15 2.05799 0.00125 0.00000 0.00610 0.00619 2.06418 D16 2.12831 0.00026 0.00000 0.01810 0.01808 2.14640 D17 -2.05827 -0.00168 0.00000 0.00891 0.00888 -2.04939 D18 -0.00017 -0.00037 0.00000 0.00731 0.00726 0.00709 D19 1.01208 -0.01400 0.00000 -0.04699 -0.04740 0.96468 D20 -2.11551 -0.01263 0.00000 -0.05756 -0.05778 -2.17329 D21 3.14041 0.00298 0.00000 -0.00310 -0.00298 3.13743 D22 0.01282 0.00435 0.00000 -0.01368 -0.01336 -0.00054 D23 -1.17186 -0.00092 0.00000 -0.03377 -0.03402 -1.20588 D24 1.98374 0.00045 0.00000 -0.04434 -0.04441 1.93933 D25 -1.11573 0.00040 0.00000 -0.00258 -0.00220 -1.11794 D26 3.00396 -0.00584 0.00000 -0.03623 -0.03474 2.96922 D27 0.92422 -0.00563 0.00000 -0.00462 -0.00449 0.91972 D28 1.04136 -0.00156 0.00000 0.01134 0.01092 1.05228 D29 -1.12213 -0.00781 0.00000 -0.02231 -0.02161 -1.14374 D30 3.08131 -0.00759 0.00000 0.00930 0.00863 3.08994 D31 3.12129 0.00265 0.00000 0.01036 0.01025 3.13154 D32 0.95780 -0.00359 0.00000 -0.02329 -0.02228 0.93552 D33 -1.12195 -0.00338 0.00000 0.00832 0.00797 -1.11398 D34 0.97154 -0.01575 0.00000 -0.05840 -0.05937 0.91217 D35 -1.14055 -0.01227 0.00000 -0.05160 -0.05243 -1.19298 D36 3.10621 -0.01167 0.00000 -0.04946 -0.05026 3.05595 D37 3.11816 0.00410 0.00000 0.03169 0.03196 -3.13307 D38 1.00606 0.00759 0.00000 0.03850 0.03890 1.04496 D39 -1.03036 0.00818 0.00000 0.04063 0.04106 -0.98929 D40 -1.06263 -0.00557 0.00000 0.00452 0.00462 -1.05801 D41 3.10846 -0.00208 0.00000 0.01133 0.01156 3.12003 D42 1.07205 -0.00149 0.00000 0.01347 0.01373 1.08577 D43 -1.00994 0.01268 0.00000 0.06028 0.06143 -0.94851 D44 2.11447 0.01194 0.00000 0.07241 0.07369 2.18815 D45 -3.13921 -0.00404 0.00000 -0.02521 -0.02589 3.11809 D46 -0.01480 -0.00478 0.00000 -0.01307 -0.01364 -0.02844 D47 1.03795 0.00581 0.00000 -0.00297 -0.00312 1.03484 D48 -2.12082 0.00507 0.00000 0.00916 0.00913 -2.11169 D49 -3.00323 0.00645 0.00000 0.01412 0.01535 -2.98788 D50 1.06254 0.00544 0.00000 0.01103 0.01148 1.07403 D51 -0.97178 0.00053 0.00000 0.01248 0.01284 -0.95894 D52 1.22351 0.00399 0.00000 0.00944 0.00938 1.23288 D53 -0.99390 0.00298 0.00000 0.00636 0.00551 -0.98839 D54 -3.02822 -0.00193 0.00000 0.00781 0.00686 -3.02136 D55 -0.90080 0.00329 0.00000 0.00520 0.00576 -0.89504 D56 -3.11821 0.00228 0.00000 0.00211 0.00190 -3.11632 D57 1.13065 -0.00263 0.00000 0.00356 0.00325 1.13390 D58 -0.00094 0.00158 0.00000 -0.01272 -0.01238 -0.01333 D59 -3.12412 0.00222 0.00000 -0.02617 -0.02564 3.13343 D60 3.12578 0.00025 0.00000 -0.00120 -0.00129 3.12449 D61 0.00260 0.00088 0.00000 -0.01465 -0.01454 -0.01194 D62 0.00148 -0.00194 0.00000 -0.00757 -0.00755 -0.00607 D63 2.16560 -0.00795 0.00000 -0.03581 -0.03541 2.13019 D64 -2.02708 0.00277 0.00000 0.00431 0.00452 -2.02256 D65 -2.21344 0.00797 0.00000 0.04042 0.04150 -2.17194 D66 -0.04932 0.00195 0.00000 0.01218 0.01364 -0.03568 D67 2.04118 0.01267 0.00000 0.05231 0.05358 2.09476 D68 2.12969 -0.00786 0.00000 -0.03007 -0.03078 2.09891 D69 -1.98937 -0.01387 0.00000 -0.05830 -0.05865 -2.04802 D70 0.10113 -0.00315 0.00000 -0.01818 -0.01871 0.08242 D71 1.87952 -0.00170 0.00000 -0.02224 -0.02269 1.85683 D72 -2.29494 -0.01450 0.00000 -0.06211 -0.06222 -2.35715 D73 -0.25602 0.00452 0.00000 0.02230 0.02282 -0.23320 D74 -1.78074 -0.00162 0.00000 -0.02370 -0.02384 -1.80458 D75 0.08815 0.00197 0.00000 0.00963 0.00963 0.09779 D76 2.29913 0.01001 0.00000 0.04878 0.04979 2.34891 D77 -0.24403 0.00044 0.00000 0.00570 0.00591 -0.23812 D78 -2.25216 -0.00088 0.00000 -0.00101 -0.00090 -2.25305 D79 1.82895 -0.00143 0.00000 -0.00365 -0.00359 1.82536 D80 0.32188 -0.00540 0.00000 -0.02239 -0.02249 0.29939 D81 2.33011 -0.00134 0.00000 -0.01337 -0.01341 2.31669 D82 -1.75117 -0.00186 0.00000 -0.01117 -0.01115 -1.76232 Item Value Threshold Converged? Maximum Force 0.069748 0.000450 NO RMS Force 0.011979 0.000300 NO Maximum Displacement 0.155145 0.001800 NO RMS Displacement 0.038207 0.001200 NO Predicted change in Energy=-1.425253D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649364 -0.763377 1.405145 2 6 0 -0.813282 -1.274783 -0.047881 3 6 0 -0.878697 1.319032 -0.006090 4 6 0 -0.683173 0.780369 1.425983 5 1 0 -1.475830 -1.167698 2.016382 6 1 0 0.287275 -1.148492 1.846454 7 1 0 -1.520528 1.136063 2.053158 8 1 0 0.240715 1.190611 1.872159 9 6 0 -1.960627 -0.717197 -0.661973 10 6 0 -1.997573 0.725124 -0.650038 11 1 0 -0.897550 2.421237 -0.018960 12 1 0 -0.812766 -2.379878 -0.067367 13 6 0 0.950710 0.553739 -1.212964 14 1 0 0.957194 1.031155 -2.202304 15 6 0 0.972127 -0.873604 -1.234979 16 1 0 0.958232 -1.373595 -2.215483 17 6 0 2.774680 -0.232731 0.013202 18 8 0 2.123413 -1.385596 -0.561269 19 8 0 2.185678 0.932679 -0.600077 20 1 0 3.832605 -0.263652 -0.280839 21 1 0 2.582799 -0.211112 1.095076 22 1 0 -2.783849 1.330421 -1.074113 23 1 0 -2.724801 -1.347148 -1.089458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549093 0.000000 3 C 2.525985 2.594976 0.000000 4 C 1.544257 2.532361 1.542472 0.000000 5 H 1.104596 2.170627 3.260488 2.184454 0.000000 6 H 1.104699 2.194466 3.298497 2.199789 1.771379 7 H 2.187857 3.275170 2.164700 1.105002 2.304488 8 H 2.197365 3.297823 2.190295 1.104962 2.920436 9 C 2.448371 1.415772 2.397286 2.869521 2.758906 10 C 2.873513 2.400993 1.421013 2.457755 3.311312 11 H 3.497347 3.697093 1.102441 2.196876 4.166230 12 H 2.192731 1.105267 3.700005 3.497721 2.500209 13 C 3.339090 2.795100 2.321411 3.112070 4.390913 14 H 4.337633 3.618491 2.876930 3.989758 5.343395 15 C 3.100264 2.181245 3.121437 3.543496 4.080482 16 H 4.008201 2.801165 3.937762 4.538066 4.886280 17 C 3.734055 3.736720 3.969320 3.870281 4.791005 18 O 3.455754 2.983291 4.078714 4.064173 4.432417 19 O 3.864580 3.764515 3.145232 3.515455 4.966294 20 H 4.814594 4.760349 4.977624 4.939178 5.854401 21 H 3.293633 3.737796 3.941556 3.429156 4.270402 22 H 3.884164 3.423941 2.184126 3.311476 4.183619 23 H 3.297161 2.178078 3.419108 3.875824 3.352368 6 7 8 9 10 6 H 0.000000 7 H 2.920628 0.000000 8 H 2.339708 1.771359 0.000000 9 C 3.395774 3.316654 3.861018 0.000000 10 C 3.868260 2.775556 3.404128 1.442843 0.000000 11 H 4.198397 2.516634 2.527136 3.375405 2.117807 12 H 2.527670 4.166461 4.197616 2.106098 3.374064 13 C 3.563394 4.136867 3.229192 3.224090 3.006431 14 H 4.646729 4.925350 4.140051 3.734037 3.351691 15 C 3.168566 4.589546 3.801349 2.992297 3.423040 16 H 4.123128 5.537502 4.878401 3.371052 3.948673 17 C 3.222827 4.948113 3.450015 4.807671 4.912410 18 O 3.037228 5.145124 4.012851 4.139600 4.630934 19 O 3.731048 4.562563 3.156162 4.462932 4.188695 20 H 4.228201 6.005229 4.433053 5.823444 5.924944 21 H 2.590884 4.423810 2.837965 4.897557 4.990167 22 H 4.909839 3.378399 4.224695 2.245059 1.079098 23 H 4.210896 4.182421 4.899559 1.078677 2.239701 11 12 13 14 15 11 H 0.000000 12 H 4.802107 0.000000 13 C 2.886045 3.609481 0.000000 14 H 3.184242 4.396119 1.098527 0.000000 15 C 3.978739 2.611134 1.427674 2.136363 0.000000 16 H 4.761238 2.960311 2.172492 2.404786 1.100715 17 C 4.530988 4.181687 2.334285 3.131953 2.284266 18 O 4.890020 3.139058 2.358170 3.145433 1.428804 19 O 3.472722 4.499720 1.429815 2.021386 2.266818 20 H 5.445326 5.109155 3.137245 3.692769 3.076485 21 H 4.503683 4.193410 2.928440 3.880533 2.909006 22 H 2.421022 4.320303 3.816994 3.918900 4.357861 23 H 4.322676 2.401474 4.139808 4.522371 3.729973 16 17 18 19 20 16 H 0.000000 17 C 3.093233 0.000000 18 O 2.023416 1.443352 0.000000 19 O 3.071654 1.442641 2.319436 0.000000 20 H 3.638247 1.098463 2.063671 2.060458 0.000000 21 H 3.866573 1.098971 2.081809 2.083148 1.859547 22 H 4.755796 5.875622 5.632138 5.007904 6.851847 23 H 3.851411 5.718573 4.877053 5.435983 6.695327 21 22 23 21 H 0.000000 22 H 5.990210 0.000000 23 H 5.850930 2.678263 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073057 0.531174 1.502597 2 6 0 0.930713 1.277277 0.152501 3 6 0 1.259314 -1.262534 -0.266166 4 6 0 1.262909 -0.980456 1.250290 5 1 0 1.948842 0.937602 2.039205 6 1 0 0.193739 0.721924 2.143514 7 1 0 2.227507 -1.319837 1.669098 8 1 0 0.475812 -1.568202 1.756230 9 6 0 2.003594 0.970851 -0.718958 10 6 0 2.184914 -0.439624 -0.962845 11 1 0 1.384868 -2.338196 -0.472479 12 1 0 0.817222 2.363084 0.325004 13 6 0 -0.818562 -0.557854 -1.024323 14 1 0 -0.949306 -0.873803 -2.068278 15 6 0 -0.984931 0.841465 -0.795237 16 1 0 -1.191113 1.484476 -1.664488 17 6 0 -2.470859 -0.207221 0.586844 18 8 0 -2.046804 1.093515 0.126923 19 8 0 -1.884623 -1.180015 -0.302657 20 1 0 -3.561535 -0.265401 0.469959 21 1 0 -2.092904 -0.371091 1.605684 22 1 0 2.941733 -0.867811 -1.601855 23 1 0 2.615655 1.750793 -1.143947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9113194 0.9182170 0.8764200 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.2800354164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.015873 0.004377 -0.003542 Ang= -1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.742276834295E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 1.0020 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 0.017504721 0.006431328 -0.020527706 2 6 0.007841247 -0.029926623 0.013268211 3 6 -0.005275863 0.008902867 0.013399516 4 6 0.017215108 -0.005069672 -0.019857906 5 1 0.000004382 -0.001572730 -0.001472916 6 1 -0.000180618 0.000696725 -0.001349440 7 1 -0.000055050 0.001237103 -0.001035258 8 1 -0.000030424 -0.000491787 -0.001302486 9 6 0.003189761 0.066293107 -0.009755940 10 6 0.013737879 -0.061498584 -0.004564732 11 1 0.016694727 -0.005058024 -0.007247754 12 1 0.012912800 0.003892431 -0.004447134 13 6 0.007347269 0.007944948 0.004834363 14 1 -0.016780471 0.013743836 0.012814710 15 6 -0.028517644 -0.015909947 0.015397899 16 1 -0.017626063 -0.009320155 0.013496884 17 6 0.004412420 0.001860321 0.007696583 18 8 -0.021810212 0.008509152 -0.002481556 19 8 -0.014341726 0.009079929 0.005630947 20 1 0.000172605 0.000632600 0.000202812 21 1 -0.000388932 -0.000051962 -0.000023497 22 1 0.002403080 -0.004621716 -0.006325995 23 1 0.001571004 0.004296852 -0.006349606 ------------------------------------------------------------------- Cartesian Forces: Max 0.066293107 RMS 0.015089477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056415667 RMS 0.009511542 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 --- -0.11987 -0.01527 0.00176 0.00198 0.00463 Eigenvalues --- 0.00968 0.01228 0.01284 0.01382 0.01682 Eigenvalues --- 0.02153 0.02377 0.02594 0.02777 0.02828 Eigenvalues --- 0.02950 0.03078 0.03079 0.03368 0.03458 Eigenvalues --- 0.03657 0.03842 0.04351 0.04461 0.05310 Eigenvalues --- 0.05725 0.05955 0.06023 0.06421 0.07095 Eigenvalues --- 0.07259 0.08573 0.08643 0.08936 0.08989 Eigenvalues --- 0.09032 0.09642 0.11234 0.14239 0.18903 Eigenvalues --- 0.21978 0.22613 0.23314 0.24039 0.25070 Eigenvalues --- 0.25097 0.25221 0.25252 0.25380 0.25635 Eigenvalues --- 0.26151 0.26909 0.27359 0.28400 0.29640 Eigenvalues --- 0.29705 0.30143 0.31248 0.33276 0.37585 Eigenvalues --- 0.39995 0.47893 0.50334 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R9 R18 1 0.66643 0.60187 0.14311 -0.14261 -0.13569 R5 D44 D20 D76 D43 1 -0.12952 0.08702 -0.08028 0.07069 0.06969 RFO step: Lambda0=2.369141821D-02 Lambda=-7.17270906D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.04197947 RMS(Int)= 0.00125101 Iteration 2 RMS(Cart)= 0.00126864 RMS(Int)= 0.00064201 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00064201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92736 -0.01957 0.00000 -0.01904 -0.01946 2.90790 R2 2.91822 -0.00299 0.00000 0.00008 0.00039 2.91861 R3 2.08738 -0.00024 0.00000 0.00183 0.00183 2.08921 R4 2.08758 -0.00094 0.00000 -0.00001 -0.00001 2.08756 R5 2.67542 0.00961 0.00000 -0.01188 -0.01195 2.66348 R6 2.08865 -0.00381 0.00000 -0.00224 -0.00224 2.08641 R7 4.12196 -0.05642 0.00000 -0.13439 -0.13432 3.98764 R8 2.91485 -0.01763 0.00000 -0.02757 -0.02693 2.88792 R9 2.68533 0.00472 0.00000 -0.03391 -0.03379 2.65154 R10 2.08331 -0.00526 0.00000 -0.00760 -0.00760 2.07571 R11 4.38683 -0.05134 0.00000 0.19113 0.19087 4.57770 R12 2.08815 -0.00015 0.00000 0.00263 0.00263 2.09078 R13 2.08808 -0.00073 0.00000 0.00041 0.00041 2.08848 R14 2.72658 -0.04489 0.00000 -0.00889 -0.00883 2.71775 R15 2.03840 -0.00111 0.00000 0.00086 0.00086 2.03927 R16 2.03920 -0.00186 0.00000 0.00208 0.00208 2.04128 R17 2.07591 -0.00567 0.00000 -0.01455 -0.01455 2.06136 R18 2.69791 0.00851 0.00000 -0.02061 -0.02063 2.67728 R19 2.70196 -0.00863 0.00000 -0.02365 -0.02339 2.67857 R20 2.08005 -0.00757 0.00000 -0.00987 -0.00987 2.07018 R21 2.70005 -0.01673 0.00000 -0.00583 -0.00587 2.69418 R22 2.72754 0.00914 0.00000 0.00562 0.00528 2.73282 R23 2.72620 0.00315 0.00000 0.00754 0.00733 2.73353 R24 2.07579 0.00009 0.00000 -0.00147 -0.00147 2.07433 R25 2.07675 0.00004 0.00000 -0.00007 -0.00007 2.07668 A1 1.91810 0.00048 0.00000 0.01196 0.01103 1.92913 A2 1.89550 -0.00202 0.00000 -0.00607 -0.00586 1.88964 A3 1.92766 0.00015 0.00000 -0.00316 -0.00285 1.92481 A4 1.91991 -0.00114 0.00000 -0.00840 -0.00830 1.91161 A5 1.94086 0.00198 0.00000 0.00366 0.00410 1.94495 A6 1.86055 0.00043 0.00000 0.00125 0.00111 1.86166 A7 1.94184 0.01026 0.00000 0.02653 0.02511 1.96694 A8 1.92471 0.00157 0.00000 0.00565 0.00545 1.93016 A9 1.94244 -0.00792 0.00000 -0.01592 -0.01537 1.92707 A10 1.96764 0.00792 0.00000 0.01677 0.01644 1.98408 A11 1.93354 -0.01259 0.00000 -0.01593 -0.01517 1.91837 A12 1.74560 -0.00085 0.00000 -0.02274 -0.02308 1.72252 A13 1.95474 0.00781 0.00000 0.04484 0.04226 1.99700 A14 1.94137 0.00284 0.00000 0.01916 0.01721 1.95859 A15 1.84176 -0.00557 0.00000 -0.05348 -0.05281 1.78895 A16 1.98133 0.00750 0.00000 0.03079 0.02905 2.01039 A17 1.82051 -0.00916 0.00000 -0.05172 -0.05072 1.76978 A18 1.91453 -0.00568 0.00000 -0.00213 -0.00162 1.91291 A19 1.91702 0.00089 0.00000 0.00832 0.00850 1.92552 A20 1.92414 -0.00240 0.00000 -0.00436 -0.00451 1.91963 A21 1.93723 0.00278 0.00000 -0.00007 -0.00006 1.93717 A22 1.89493 -0.00052 0.00000 -0.00856 -0.00851 1.88642 A23 1.92967 -0.00133 0.00000 0.00362 0.00344 1.93312 A24 1.85971 0.00046 0.00000 0.00049 0.00052 1.86023 A25 1.99419 0.00280 0.00000 0.01332 0.01292 2.00712 A26 2.11299 0.00305 0.00000 0.00553 0.00570 2.11869 A27 2.17600 -0.00585 0.00000 -0.01881 -0.01864 2.15736 A28 1.98382 0.00829 0.00000 0.01417 0.01394 1.99776 A29 2.11457 0.00047 0.00000 0.00829 0.00836 2.12293 A30 2.18479 -0.00876 0.00000 -0.02240 -0.02232 2.16247 A31 1.90667 -0.00891 0.00000 -0.04073 -0.03908 1.86759 A32 1.92776 -0.00680 0.00000 -0.05057 -0.05090 1.87686 A33 1.95029 -0.00683 0.00000 -0.01211 -0.01185 1.93844 A34 2.00481 0.01019 0.00000 0.05584 0.05385 2.05867 A35 1.83979 0.00356 0.00000 0.02511 0.02276 1.86255 A36 1.83239 0.00964 0.00000 0.02846 0.02766 1.86005 A37 1.73474 0.00847 0.00000 0.05405 0.05404 1.78878 A38 1.97242 -0.01179 0.00000 -0.06280 -0.06377 1.90865 A39 1.91455 -0.00575 0.00000 -0.02792 -0.02795 1.88660 A40 2.05746 0.00519 0.00000 0.02451 0.02569 2.08316 A41 1.94236 -0.00612 0.00000 -0.01428 -0.01374 1.92862 A42 1.84152 0.00829 0.00000 0.02049 0.01901 1.86052 A43 1.86693 -0.00030 0.00000 -0.00303 -0.00333 1.86360 A44 1.88130 0.00292 0.00000 0.00666 0.00674 1.88805 A45 1.90578 -0.00229 0.00000 -0.00475 -0.00472 1.90106 A46 1.87775 -0.00008 0.00000 0.00342 0.00356 1.88131 A47 1.90850 -0.00028 0.00000 -0.00382 -0.00384 1.90465 A48 2.01776 0.00007 0.00000 0.00136 0.00136 2.01912 A49 1.83903 0.00444 0.00000 0.00587 0.00562 1.84465 A50 1.89734 -0.00655 0.00000 -0.01094 -0.01043 1.88691 D1 -0.92269 0.01507 0.00000 0.04631 0.04658 -0.87610 D2 -3.11945 -0.00398 0.00000 0.00070 0.00104 -3.11840 D3 1.24284 0.00042 0.00000 0.03340 0.03375 1.27659 D4 1.17829 0.01272 0.00000 0.03950 0.03942 1.21771 D5 -1.01846 -0.00633 0.00000 -0.00611 -0.00612 -1.02459 D6 -2.93936 -0.00193 0.00000 0.02659 0.02659 -2.91277 D7 -3.07042 0.01214 0.00000 0.03568 0.03576 -3.03465 D8 1.01601 -0.00691 0.00000 -0.00992 -0.00978 1.00623 D9 -0.90489 -0.00251 0.00000 0.02277 0.02293 -0.88196 D10 0.00645 -0.00126 0.00000 0.01153 0.01127 0.01772 D11 2.09385 -0.00284 0.00000 0.00347 0.00326 2.09711 D12 -2.13286 -0.00206 0.00000 0.00129 0.00105 -2.13181 D13 -2.07969 0.00165 0.00000 0.01678 0.01684 -2.06285 D14 0.00770 0.00007 0.00000 0.00873 0.00884 0.01654 D15 2.06418 0.00085 0.00000 0.00655 0.00662 2.07080 D16 2.14640 0.00061 0.00000 0.01828 0.01821 2.16460 D17 -2.04939 -0.00098 0.00000 0.01022 0.01020 -2.03919 D18 0.00709 -0.00019 0.00000 0.00804 0.00798 0.01507 D19 0.96468 -0.01309 0.00000 -0.04576 -0.04598 0.91869 D20 -2.17329 -0.01267 0.00000 -0.05620 -0.05626 -2.22956 D21 3.13743 0.00297 0.00000 -0.00496 -0.00486 3.13257 D22 -0.00054 0.00339 0.00000 -0.01540 -0.01514 -0.01568 D23 -1.20588 -0.00108 0.00000 -0.03276 -0.03295 -1.23883 D24 1.93933 -0.00066 0.00000 -0.04320 -0.04323 1.89610 D25 -1.11794 0.00055 0.00000 -0.00197 -0.00164 -1.11957 D26 2.96922 -0.00511 0.00000 -0.03410 -0.03250 2.93673 D27 0.91972 -0.00431 0.00000 -0.00206 -0.00200 0.91772 D28 1.05228 -0.00111 0.00000 0.00920 0.00878 1.06106 D29 -1.14374 -0.00677 0.00000 -0.02293 -0.02208 -1.16582 D30 3.08994 -0.00598 0.00000 0.00912 0.00842 3.09836 D31 3.13154 0.00231 0.00000 0.00972 0.00956 3.14110 D32 0.93552 -0.00336 0.00000 -0.02241 -0.02130 0.91422 D33 -1.11398 -0.00256 0.00000 0.00964 0.00919 -1.10479 D34 0.91217 -0.01429 0.00000 -0.06000 -0.06084 0.85132 D35 -1.19298 -0.01157 0.00000 -0.05440 -0.05516 -1.24815 D36 3.05595 -0.01107 0.00000 -0.05201 -0.05273 3.00322 D37 -3.13307 0.00452 0.00000 0.03375 0.03394 -3.09913 D38 1.04496 0.00723 0.00000 0.03934 0.03962 1.08459 D39 -0.98929 0.00774 0.00000 0.04174 0.04206 -0.94723 D40 -1.05801 -0.00410 0.00000 0.00944 0.00962 -1.04839 D41 3.12003 -0.00138 0.00000 0.01504 0.01530 3.13533 D42 1.08577 -0.00088 0.00000 0.01743 0.01774 1.10351 D43 -0.94851 0.01253 0.00000 0.06261 0.06359 -0.88492 D44 2.18815 0.01263 0.00000 0.07572 0.07688 2.26503 D45 3.11809 -0.00426 0.00000 -0.02746 -0.02813 3.08996 D46 -0.02844 -0.00416 0.00000 -0.01435 -0.01484 -0.04328 D47 1.03484 0.00451 0.00000 -0.00816 -0.00839 1.02645 D48 -2.11169 0.00461 0.00000 0.00495 0.00490 -2.10679 D49 -2.98788 0.00596 0.00000 0.01463 0.01609 -2.97179 D50 1.07403 0.00429 0.00000 0.00911 0.00962 1.08364 D51 -0.95894 0.00083 0.00000 0.01319 0.01367 -0.94528 D52 1.23288 0.00374 0.00000 0.01090 0.01084 1.24373 D53 -0.98839 0.00206 0.00000 0.00538 0.00437 -0.98402 D54 -3.02136 -0.00139 0.00000 0.00946 0.00842 -3.01294 D55 -0.89504 0.00315 0.00000 0.00559 0.00624 -0.88880 D56 -3.11632 0.00148 0.00000 0.00006 -0.00023 -3.11655 D57 1.13390 -0.00198 0.00000 0.00415 0.00382 1.13772 D58 -0.01333 0.00108 0.00000 -0.01352 -0.01314 -0.02647 D59 3.13343 0.00095 0.00000 -0.02736 -0.02688 3.10655 D60 3.12449 0.00067 0.00000 -0.00258 -0.00255 3.12194 D61 -0.01194 0.00053 0.00000 -0.01642 -0.01628 -0.02822 D62 -0.00607 -0.00163 0.00000 -0.00650 -0.00649 -0.01256 D63 2.13019 -0.00742 0.00000 -0.03243 -0.03200 2.09819 D64 -2.02256 0.00282 0.00000 0.00285 0.00305 -2.01950 D65 -2.17194 0.00806 0.00000 0.04653 0.04769 -2.12425 D66 -0.03568 0.00228 0.00000 0.02060 0.02218 -0.01350 D67 2.09476 0.01251 0.00000 0.05588 0.05724 2.15199 D68 2.09891 -0.00769 0.00000 -0.03099 -0.03167 2.06724 D69 -2.04802 -0.01347 0.00000 -0.05692 -0.05718 -2.10519 D70 0.08242 -0.00323 0.00000 -0.02163 -0.02212 0.06030 D71 1.85683 -0.00164 0.00000 -0.02502 -0.02542 1.83141 D72 -2.35715 -0.01381 0.00000 -0.06517 -0.06500 -2.42215 D73 -0.23320 0.00431 0.00000 0.02487 0.02537 -0.20783 D74 -1.80458 -0.00211 0.00000 -0.03026 -0.03038 -1.83497 D75 0.09779 0.00175 0.00000 0.01176 0.01175 0.10954 D76 2.34891 0.01023 0.00000 0.04807 0.04907 2.39799 D77 -0.23812 0.00063 0.00000 0.00498 0.00513 -0.23299 D78 -2.25305 -0.00055 0.00000 -0.00074 -0.00064 -2.25369 D79 1.82536 -0.00108 0.00000 -0.00378 -0.00374 1.82162 D80 0.29939 -0.00479 0.00000 -0.02235 -0.02239 0.27700 D81 2.31669 -0.00161 0.00000 -0.01447 -0.01449 2.30220 D82 -1.76232 -0.00176 0.00000 -0.01297 -0.01293 -1.77525 Item Value Threshold Converged? Maximum Force 0.056416 0.000450 NO RMS Force 0.009512 0.000300 NO Maximum Displacement 0.180823 0.001800 NO RMS Displacement 0.042101 0.001200 NO Predicted change in Energy=-1.759427D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598366 -0.753431 1.380735 2 6 0 -0.791567 -1.262135 -0.058636 3 6 0 -0.936517 1.347513 0.027184 4 6 0 -0.669903 0.788755 1.424382 5 1 0 -1.402279 -1.178602 2.009403 6 1 0 0.356573 -1.125160 1.793350 7 1 0 -1.496031 1.110430 2.086308 8 1 0 0.257526 1.216316 1.846859 9 6 0 -1.926509 -0.707450 -0.683761 10 6 0 -1.996646 0.728669 -0.652476 11 1 0 -0.951013 2.445767 0.014847 12 1 0 -0.764289 -2.365501 -0.087444 13 6 0 0.971940 0.545787 -1.231039 14 1 0 0.948911 1.047085 -2.199581 15 6 0 0.929500 -0.870244 -1.214992 16 1 0 0.862545 -1.416298 -2.162328 17 6 0 2.743797 -0.250163 0.035191 18 8 0 2.058465 -1.395799 -0.520844 19 8 0 2.187868 0.920934 -0.606603 20 1 0 3.803018 -0.315379 -0.245374 21 1 0 2.538857 -0.201181 1.113733 22 1 0 -2.786101 1.303511 -1.114154 23 1 0 -2.672388 -1.331857 -1.150996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538797 0.000000 3 C 2.521986 2.615080 0.000000 4 C 1.544461 2.533830 1.528220 0.000000 5 H 1.105563 2.157947 3.244593 2.179246 0.000000 6 H 1.104692 2.183310 3.302353 2.202921 1.772878 7 H 2.185775 3.275076 2.146918 1.106394 2.292241 8 H 2.197663 3.297609 2.180405 1.105178 2.918391 9 C 2.455244 1.409450 2.389227 2.874362 2.783870 10 C 2.878498 2.401699 1.403132 2.465197 3.328145 11 H 3.496409 3.712056 1.098419 2.193514 4.161484 12 H 2.186745 1.104079 3.718774 3.499123 2.492495 13 C 3.312883 2.784433 2.422416 3.131445 4.371601 14 H 4.295880 3.597973 2.933186 3.977487 5.310115 15 C 3.014269 2.110168 3.153326 3.503807 3.991115 16 H 3.889338 2.680554 3.958439 4.480529 4.752816 17 C 3.637832 3.678545 4.012149 3.829171 4.685025 18 O 3.329774 2.890361 4.098294 4.000021 4.292560 19 O 3.810001 3.734045 3.216432 3.508451 4.913318 20 H 4.712569 4.694830 5.030177 4.900430 5.737969 21 H 3.196629 3.686705 3.956926 3.372330 4.158140 22 H 3.904058 3.416845 2.173834 3.344763 4.222849 23 H 3.323523 2.176143 3.402996 3.890953 3.409514 6 7 8 9 10 6 H 0.000000 7 H 2.918189 0.000000 8 H 2.344180 1.772995 0.000000 9 C 3.394559 3.341150 3.856802 0.000000 10 C 3.867348 2.810212 3.400847 1.438171 0.000000 11 H 4.198139 2.524108 2.515628 3.373785 2.118276 12 H 2.516380 4.164462 4.197028 2.110802 3.378143 13 C 3.509654 4.173068 3.230086 3.204859 3.029964 14 H 4.583995 4.934633 4.108567 3.693799 3.342339 15 C 3.073003 4.550258 3.765662 2.909553 3.381608 16 H 3.998519 5.477056 4.834282 3.235343 3.880143 17 C 3.091210 4.902493 3.407968 4.747396 4.889048 18 O 2.885338 5.070786 3.958856 4.047269 4.579805 19 O 3.646904 4.567142 3.135752 4.425572 4.189180 20 H 4.085354 5.962348 4.392498 5.759634 5.906933 21 H 2.465355 4.352762 2.784104 4.840123 4.955289 22 H 4.922238 3.456085 4.247219 2.228924 1.080200 23 H 4.229244 4.222407 4.905580 1.079133 2.225065 11 12 13 14 15 11 H 0.000000 12 H 4.815977 0.000000 13 C 2.976559 3.577415 0.000000 14 H 3.235693 4.363705 1.090827 0.000000 15 C 4.005591 2.525090 1.416757 2.155445 0.000000 16 H 4.790055 2.802269 2.174636 2.465179 1.095492 17 C 4.573847 4.098336 2.318696 3.146216 2.288915 18 O 4.909333 3.015973 2.335523 3.164957 1.425697 19 O 3.544558 4.448079 1.417440 2.022006 2.271991 20 H 5.503857 5.008816 3.118997 3.717682 3.083041 21 H 4.515869 4.127697 2.917387 3.881256 2.908717 22 H 2.438635 4.313179 3.835451 3.897977 4.305935 23 H 4.311933 2.416693 4.100375 4.457881 3.631911 16 17 18 19 20 16 H 0.000000 17 C 3.118985 0.000000 18 O 2.031037 1.446146 0.000000 19 O 3.104741 1.446521 2.321928 0.000000 20 H 3.678738 1.097688 2.070424 2.065832 0.000000 21 H 3.875449 1.098933 2.080801 2.083720 1.859655 22 H 4.669974 5.857873 5.577465 5.014414 6.840473 23 H 3.677726 5.649085 4.773065 5.384563 6.616968 21 22 23 21 H 0.000000 22 H 5.965128 0.000000 23 H 5.793487 2.638078 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 0.988170 0.484322 1.512955 2 6 0 0.886633 1.269925 0.193708 3 6 0 1.337770 -1.263670 -0.271062 4 6 0 1.239782 -1.013639 1.233378 5 1 0 1.830071 0.897478 2.098423 6 1 0 0.076942 0.634407 2.119158 7 1 0 2.193315 -1.329899 1.696910 8 1 0 0.447515 -1.638952 1.683619 9 6 0 1.960543 1.006378 -0.680255 10 6 0 2.196783 -0.386345 -0.950162 11 1 0 1.474184 -2.327682 -0.507268 12 1 0 0.730439 2.344614 0.392803 13 6 0 -0.827711 -0.525594 -1.067324 14 1 0 -0.905492 -0.832829 -2.111096 15 6 0 -0.943649 0.854971 -0.771014 16 1 0 -1.093381 1.568936 -1.588288 17 6 0 -2.449296 -0.235346 0.564414 18 8 0 -1.997214 1.078410 0.163164 19 8 0 -1.875963 -1.177960 -0.371103 20 1 0 -3.540481 -0.271513 0.450722 21 1 0 -2.067976 -0.451038 1.572246 22 1 0 2.960808 -0.748616 -1.622365 23 1 0 2.545324 1.805492 -1.109179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102553 0.9346922 0.8916665 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.5612056371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 -0.016083 0.005993 -0.004155 Ang= -2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.569583714538E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0015 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 0.015351633 0.006908203 -0.015927695 2 6 0.002032275 -0.027662090 0.010001281 3 6 -0.014010961 0.011852277 0.015230728 4 6 0.016584678 -0.005352184 -0.016375394 5 1 0.000143511 -0.001735067 -0.000927242 6 1 0.000017096 0.001019406 -0.000724150 7 1 0.000050524 0.001185067 -0.000376267 8 1 0.000103168 -0.000529206 -0.000912145 9 6 0.002315825 0.049129808 -0.006320095 10 6 0.012653384 -0.046431780 -0.003789075 11 1 0.014895762 -0.003380225 -0.006691936 12 1 0.010724831 0.002939641 -0.003908010 13 6 0.012676239 0.002125522 -0.003294053 14 1 -0.016404143 0.013372306 0.011692962 15 6 -0.022756067 -0.011063015 0.011153523 16 1 -0.015749811 -0.007978071 0.011889695 17 6 0.003147697 0.001017971 0.006720169 18 8 -0.015483629 0.006650613 -0.000446393 19 8 -0.011469701 0.007387504 0.006569230 20 1 -0.000027967 0.000314335 -0.000144683 21 1 -0.000151801 0.000117056 0.000036560 22 1 0.003127894 -0.003298422 -0.006890340 23 1 0.002229563 0.003410351 -0.006566669 ------------------------------------------------------------------- Cartesian Forces: Max 0.049129808 RMS 0.012299168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044225066 RMS 0.007498164 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 --- -0.12051 -0.00902 0.00176 0.00200 0.00463 Eigenvalues --- 0.00968 0.01244 0.01283 0.01380 0.01704 Eigenvalues --- 0.02158 0.02408 0.02585 0.02774 0.02832 Eigenvalues --- 0.02951 0.03061 0.03080 0.03398 0.03446 Eigenvalues --- 0.03624 0.03824 0.04313 0.04454 0.05239 Eigenvalues --- 0.05724 0.05954 0.06019 0.06420 0.07045 Eigenvalues --- 0.07238 0.08578 0.08635 0.08924 0.08986 Eigenvalues --- 0.09033 0.09637 0.11192 0.14211 0.18867 Eigenvalues --- 0.21972 0.22614 0.23305 0.24036 0.25068 Eigenvalues --- 0.25098 0.25221 0.25252 0.25379 0.25629 Eigenvalues --- 0.26157 0.26905 0.27370 0.28394 0.29645 Eigenvalues --- 0.29728 0.30137 0.31237 0.33266 0.37567 Eigenvalues --- 0.39998 0.47881 0.50537 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R9 R18 1 -0.65997 -0.60615 -0.14463 0.14025 0.13527 R5 D44 D20 D43 D76 1 0.12844 -0.09036 0.08198 -0.07352 -0.07175 RFO step: Lambda0=1.255801004D-02 Lambda=-5.78953051D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.04261129 RMS(Int)= 0.00119286 Iteration 2 RMS(Cart)= 0.00119873 RMS(Int)= 0.00062184 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00062184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90790 -0.01341 0.00000 -0.01151 -0.01196 2.89595 R2 2.91861 -0.00174 0.00000 -0.00063 -0.00039 2.91822 R3 2.08921 0.00004 0.00000 0.00183 0.00183 2.09104 R4 2.08756 -0.00060 0.00000 0.00010 0.00010 2.08767 R5 2.66348 0.00733 0.00000 -0.00761 -0.00765 2.65583 R6 2.08641 -0.00257 0.00000 -0.00019 -0.00019 2.08621 R7 3.98764 -0.04423 0.00000 -0.16236 -0.16231 3.82533 R8 2.88792 -0.01178 0.00000 -0.01875 -0.01812 2.86979 R9 2.65154 0.00459 0.00000 -0.02572 -0.02558 2.62596 R10 2.07571 -0.00350 0.00000 -0.00631 -0.00631 2.06940 R11 4.57770 -0.03730 0.00000 0.18266 0.18243 4.76013 R12 2.09078 0.00008 0.00000 0.00263 0.00263 2.09341 R13 2.08848 -0.00047 0.00000 0.00040 0.00040 2.08888 R14 2.71775 -0.03107 0.00000 -0.00464 -0.00452 2.71322 R15 2.03927 -0.00067 0.00000 0.00051 0.00051 2.03978 R16 2.04128 -0.00110 0.00000 0.00226 0.00226 2.04354 R17 2.06136 -0.00389 0.00000 -0.01243 -0.01243 2.04893 R18 2.67728 0.00746 0.00000 -0.01342 -0.01342 2.66386 R19 2.67857 -0.00557 0.00000 -0.01942 -0.01916 2.65941 R20 2.07018 -0.00534 0.00000 -0.00648 -0.00648 2.06370 R21 2.69418 -0.01109 0.00000 0.00163 0.00159 2.69577 R22 2.73282 0.00665 0.00000 0.00234 0.00202 2.73484 R23 2.73353 0.00270 0.00000 0.00730 0.00709 2.74062 R24 2.07433 -0.00001 0.00000 -0.00108 -0.00108 2.07325 R25 2.07668 0.00007 0.00000 0.00005 0.00005 2.07673 A1 1.92913 0.00063 0.00000 0.01136 0.01054 1.93967 A2 1.88964 -0.00167 0.00000 -0.00614 -0.00600 1.88364 A3 1.92481 0.00026 0.00000 -0.00247 -0.00215 1.92266 A4 1.91161 -0.00089 0.00000 -0.00649 -0.00638 1.90523 A5 1.94495 0.00126 0.00000 0.00224 0.00260 1.94756 A6 1.86166 0.00028 0.00000 0.00074 0.00060 1.86226 A7 1.96694 0.00832 0.00000 0.02073 0.01948 1.98642 A8 1.93016 0.00143 0.00000 0.00278 0.00274 1.93290 A9 1.92707 -0.00706 0.00000 -0.01377 -0.01324 1.91384 A10 1.98408 0.00622 0.00000 0.01355 0.01346 1.99753 A11 1.91837 -0.01010 0.00000 -0.01027 -0.00965 1.90872 A12 1.72252 -0.00089 0.00000 -0.01949 -0.01984 1.70268 A13 1.99700 0.00615 0.00000 0.03633 0.03358 2.03058 A14 1.95859 0.00217 0.00000 0.01654 0.01481 1.97340 A15 1.78895 -0.00550 0.00000 -0.05388 -0.05322 1.73573 A16 2.01039 0.00602 0.00000 0.02915 0.02770 2.03809 A17 1.76978 -0.00787 0.00000 -0.05258 -0.05174 1.71805 A18 1.91291 -0.00449 0.00000 0.00348 0.00391 1.91682 A19 1.92552 0.00108 0.00000 0.00994 0.01025 1.93577 A20 1.91963 -0.00201 0.00000 -0.00452 -0.00470 1.91494 A21 1.93717 0.00195 0.00000 -0.00063 -0.00066 1.93652 A22 1.88642 -0.00048 0.00000 -0.00751 -0.00747 1.87896 A23 1.93312 -0.00100 0.00000 0.00195 0.00170 1.93482 A24 1.86023 0.00032 0.00000 0.00009 0.00014 1.86037 A25 2.00712 0.00210 0.00000 0.01197 0.01167 2.01879 A26 2.11869 0.00231 0.00000 0.00329 0.00343 2.12212 A27 2.15736 -0.00441 0.00000 -0.01531 -0.01517 2.14220 A28 1.99776 0.00626 0.00000 0.01497 0.01483 2.01259 A29 2.12293 0.00047 0.00000 0.00509 0.00512 2.12805 A30 2.16247 -0.00673 0.00000 -0.02015 -0.02010 2.14237 A31 1.86759 -0.00835 0.00000 -0.04375 -0.04195 1.82564 A32 1.87686 -0.00538 0.00000 -0.05005 -0.05022 1.82664 A33 1.93844 -0.00578 0.00000 -0.01057 -0.01037 1.92806 A34 2.05867 0.00897 0.00000 0.05508 0.05278 2.11145 A35 1.86255 0.00298 0.00000 0.02457 0.02213 1.88468 A36 1.86005 0.00694 0.00000 0.02372 0.02279 1.88284 A37 1.78878 0.00739 0.00000 0.05545 0.05531 1.84409 A38 1.90865 -0.01100 0.00000 -0.05695 -0.05776 1.85089 A39 1.88660 -0.00500 0.00000 -0.02502 -0.02497 1.86163 A40 2.08316 0.00530 0.00000 0.01928 0.02023 2.10339 A41 1.92862 -0.00484 0.00000 -0.01402 -0.01345 1.91517 A42 1.86052 0.00655 0.00000 0.01509 0.01395 1.87447 A43 1.86360 -0.00016 0.00000 -0.00201 -0.00231 1.86129 A44 1.88805 0.00213 0.00000 0.00508 0.00514 1.89319 A45 1.90106 -0.00175 0.00000 -0.00230 -0.00224 1.89882 A46 1.88131 0.00001 0.00000 0.00210 0.00220 1.88352 A47 1.90465 -0.00036 0.00000 -0.00434 -0.00432 1.90034 A48 2.01912 0.00015 0.00000 0.00128 0.00128 2.02040 A49 1.84465 0.00350 0.00000 0.00525 0.00501 1.84966 A50 1.88691 -0.00453 0.00000 -0.00754 -0.00702 1.87989 D1 -0.87610 0.01284 0.00000 0.04404 0.04422 -0.83188 D2 -3.11840 -0.00354 0.00000 0.00653 0.00686 -3.11154 D3 1.27659 0.00044 0.00000 0.03534 0.03565 1.31224 D4 1.21771 0.01109 0.00000 0.03905 0.03892 1.25663 D5 -1.02459 -0.00529 0.00000 0.00154 0.00156 -1.02303 D6 -2.91277 -0.00131 0.00000 0.03035 0.03034 -2.88243 D7 -3.03465 0.01061 0.00000 0.03503 0.03504 -2.99962 D8 1.00623 -0.00577 0.00000 -0.00248 -0.00232 1.00391 D9 -0.88196 -0.00179 0.00000 0.02634 0.02646 -0.85550 D10 0.01772 -0.00090 0.00000 0.01159 0.01129 0.02901 D11 2.09711 -0.00207 0.00000 0.00568 0.00547 2.10258 D12 -2.13181 -0.00174 0.00000 0.00258 0.00232 -2.12949 D13 -2.06285 0.00133 0.00000 0.01624 0.01625 -2.04659 D14 0.01654 0.00015 0.00000 0.01033 0.01043 0.02698 D15 2.07080 0.00049 0.00000 0.00724 0.00728 2.07809 D16 2.16460 0.00077 0.00000 0.01807 0.01796 2.18256 D17 -2.03919 -0.00040 0.00000 0.01216 0.01214 -2.02705 D18 0.01507 -0.00007 0.00000 0.00906 0.00899 0.02406 D19 0.91869 -0.01177 0.00000 -0.04371 -0.04380 0.87489 D20 -2.22956 -0.01200 0.00000 -0.05097 -0.05088 -2.28044 D21 3.13257 0.00268 0.00000 -0.01046 -0.01045 3.12212 D22 -0.01568 0.00244 0.00000 -0.01773 -0.01753 -0.03321 D23 -1.23883 -0.00104 0.00000 -0.03299 -0.03320 -1.27203 D24 1.89610 -0.00127 0.00000 -0.04025 -0.04028 1.85582 D25 -1.11957 0.00068 0.00000 -0.00272 -0.00243 -1.12200 D26 2.93673 -0.00413 0.00000 -0.02847 -0.02706 2.90967 D27 0.91772 -0.00332 0.00000 -0.00241 -0.00228 0.91544 D28 1.06106 -0.00078 0.00000 0.00683 0.00640 1.06747 D29 -1.16582 -0.00560 0.00000 -0.01892 -0.01823 -1.18405 D30 3.09836 -0.00479 0.00000 0.00714 0.00655 3.10490 D31 3.14110 0.00199 0.00000 0.00849 0.00830 -3.13378 D32 0.91422 -0.00283 0.00000 -0.01725 -0.01633 0.89789 D33 -1.10479 -0.00201 0.00000 0.00880 0.00844 -1.09634 D34 0.85132 -0.01278 0.00000 -0.06227 -0.06297 0.78836 D35 -1.24815 -0.01068 0.00000 -0.05802 -0.05865 -1.30679 D36 3.00322 -0.01023 0.00000 -0.05481 -0.05539 2.94783 D37 -3.09913 0.00449 0.00000 0.03406 0.03416 -3.06497 D38 1.08459 0.00660 0.00000 0.03832 0.03848 1.12307 D39 -0.94723 0.00705 0.00000 0.04153 0.04174 -0.90549 D40 -1.04839 -0.00295 0.00000 0.01478 0.01493 -1.03346 D41 3.13533 -0.00084 0.00000 0.01903 0.01925 -3.12861 D42 1.10351 -0.00039 0.00000 0.02224 0.02251 1.12602 D43 -0.88492 0.01192 0.00000 0.06543 0.06626 -0.81867 D44 2.26503 0.01255 0.00000 0.07656 0.07753 2.34256 D45 3.08996 -0.00408 0.00000 -0.02808 -0.02866 3.06130 D46 -0.04328 -0.00346 0.00000 -0.01696 -0.01739 -0.06066 D47 1.02645 0.00348 0.00000 -0.01255 -0.01268 1.01377 D48 -2.10679 0.00411 0.00000 -0.00143 -0.00141 -2.10819 D49 -2.97179 0.00544 0.00000 0.01340 0.01505 -2.95675 D50 1.08364 0.00316 0.00000 0.00532 0.00592 1.08956 D51 -0.94528 0.00110 0.00000 0.01186 0.01249 -0.93279 D52 1.24373 0.00355 0.00000 0.01193 0.01187 1.25560 D53 -0.98402 0.00127 0.00000 0.00384 0.00274 -0.98128 D54 -3.01294 -0.00079 0.00000 0.01038 0.00931 -3.00363 D55 -0.88880 0.00296 0.00000 0.00536 0.00606 -0.88274 D56 -3.11655 0.00068 0.00000 -0.00272 -0.00307 -3.11963 D57 1.13772 -0.00137 0.00000 0.00381 0.00350 1.14121 D58 -0.02647 0.00070 0.00000 -0.01459 -0.01420 -0.04067 D59 3.10655 0.00010 0.00000 -0.02586 -0.02544 3.08111 D60 3.12194 0.00091 0.00000 -0.00723 -0.00711 3.11483 D61 -0.02822 0.00031 0.00000 -0.01849 -0.01835 -0.04657 D62 -0.01256 -0.00123 0.00000 -0.00412 -0.00411 -0.01667 D63 2.09819 -0.00647 0.00000 -0.02253 -0.02223 2.07596 D64 -2.01950 0.00271 0.00000 0.00184 0.00199 -2.01752 D65 -2.12425 0.00801 0.00000 0.05644 0.05772 -2.06653 D66 -0.01350 0.00278 0.00000 0.03804 0.03959 0.02609 D67 2.15199 0.01196 0.00000 0.06240 0.06381 2.21580 D68 2.06724 -0.00711 0.00000 -0.02984 -0.03038 2.03686 D69 -2.10519 -0.01234 0.00000 -0.04825 -0.04850 -2.15370 D70 0.06030 -0.00316 0.00000 -0.02388 -0.02429 0.03601 D71 1.83141 -0.00140 0.00000 -0.02494 -0.02523 1.80618 D72 -2.42215 -0.01268 0.00000 -0.06850 -0.06808 -2.49023 D73 -0.20783 0.00404 0.00000 0.02664 0.02707 -0.18076 D74 -1.83497 -0.00215 0.00000 -0.03224 -0.03225 -1.86721 D75 0.10954 0.00151 0.00000 0.01285 0.01285 0.12238 D76 2.39799 0.00979 0.00000 0.03900 0.03982 2.43781 D77 -0.23299 0.00070 0.00000 0.00448 0.00456 -0.22844 D78 -2.25369 -0.00027 0.00000 0.00055 0.00063 -2.25306 D79 1.82162 -0.00072 0.00000 -0.00293 -0.00293 1.81869 D80 0.27700 -0.00412 0.00000 -0.02176 -0.02175 0.25525 D81 2.30220 -0.00173 0.00000 -0.01584 -0.01586 2.28634 D82 -1.77525 -0.00178 0.00000 -0.01568 -0.01563 -1.79087 Item Value Threshold Converged? Maximum Force 0.044225 0.000450 NO RMS Force 0.007498 0.000300 NO Maximum Displacement 0.176590 0.001800 NO RMS Displacement 0.042815 0.001200 NO Predicted change in Energy=-1.630784D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546082 -0.741333 1.353913 2 6 0 -0.763677 -1.248558 -0.075715 3 6 0 -0.993382 1.377166 0.058953 4 6 0 -0.658086 0.797353 1.421901 5 1 0 -1.326027 -1.191047 1.997228 6 1 0 0.426670 -1.095486 1.739652 7 1 0 -1.471558 1.082500 2.117701 8 1 0 0.270523 1.244014 1.821985 9 6 0 -1.891427 -0.697449 -0.707867 10 6 0 -1.996762 0.733486 -0.655107 11 1 0 -1.006146 2.472134 0.049827 12 1 0 -0.712750 -2.350776 -0.111610 13 6 0 0.988638 0.534968 -1.247730 14 1 0 0.935175 1.060610 -2.194532 15 6 0 0.882835 -0.869550 -1.190639 16 1 0 0.769097 -1.454719 -2.105649 17 6 0 2.712502 -0.270389 0.058099 18 8 0 1.993801 -1.407538 -0.475563 19 8 0 2.189298 0.903944 -0.613094 20 1 0 3.771085 -0.370144 -0.212307 21 1 0 2.499721 -0.189881 1.133253 22 1 0 -2.787698 1.280465 -1.149725 23 1 0 -2.618360 -1.318203 -1.209213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532469 0.000000 3 C 2.522902 2.639190 0.000000 4 C 1.544254 2.537667 1.518629 0.000000 5 H 1.106531 2.148636 3.234699 2.175058 0.000000 6 H 1.104747 2.176216 3.309880 2.204654 1.774098 7 H 2.183173 3.278110 2.133993 1.107783 2.281383 8 H 2.197165 3.299052 2.173354 1.105390 2.917054 9 C 2.462278 1.405403 2.387158 2.879492 2.807286 10 C 2.883699 2.405138 1.389596 2.471861 3.344935 11 H 3.498381 3.730697 1.095081 2.192858 4.160960 12 H 2.183081 1.103977 3.742378 3.502193 2.483602 13 C 3.279155 2.761375 2.518951 3.147614 4.343564 14 H 4.246479 3.564791 2.982906 3.960603 5.268192 15 C 2.921128 2.024278 3.182671 3.460977 3.891648 16 H 3.769242 2.551966 3.976355 4.421797 4.614398 17 C 3.538261 3.613660 4.055614 3.789576 4.573570 18 O 3.200284 2.790849 4.118682 3.936295 4.145217 19 O 3.749448 3.693521 3.287101 3.501452 4.853893 20 H 4.607467 4.621075 5.082009 4.863254 5.615734 21 H 3.103177 3.637604 3.976370 3.321097 4.047855 22 H 3.921826 3.412641 2.165601 3.373709 4.260067 23 H 3.346152 2.174745 3.393200 3.903974 3.459416 6 7 8 9 10 6 H 0.000000 7 H 2.913729 0.000000 8 H 2.346150 1.774368 0.000000 9 C 3.394460 3.365761 3.852720 0.000000 10 C 3.866915 2.843610 3.396646 1.435776 0.000000 11 H 4.199570 2.534520 2.505735 3.376993 2.121591 12 H 2.510220 4.163293 4.198586 2.116197 3.384781 13 C 3.449441 4.204579 3.231343 3.178849 3.050118 14 H 4.514990 4.938441 4.075268 3.645631 3.327626 15 C 2.974179 4.505417 3.730680 2.821209 3.338951 16 H 3.877195 5.412458 4.791454 3.099297 3.813435 17 C 2.955239 4.855783 3.371641 4.686710 4.867606 18 O 2.731383 4.993398 3.908854 3.956411 4.532197 19 O 3.555277 4.570667 3.118806 4.384719 4.189740 20 H 3.939718 5.918143 4.358644 5.693571 5.889153 21 H 2.342089 4.284757 2.738562 4.788479 4.926377 22 H 4.932121 3.528101 4.264400 2.216007 1.081395 23 H 4.244716 4.259917 4.909048 1.079405 2.214236 11 12 13 14 15 11 H 0.000000 12 H 4.834522 0.000000 13 C 3.068457 3.537373 0.000000 14 H 3.286073 4.323398 1.084247 0.000000 15 C 4.034087 2.429861 1.409654 2.176248 0.000000 16 H 4.818479 2.641018 2.177861 2.522372 1.092064 17 C 4.620589 4.011130 2.307704 3.163036 2.294781 18 O 4.932299 2.889217 2.319467 3.188621 1.426538 19 O 3.620711 4.389370 1.407299 2.024430 2.277209 20 H 5.564997 4.902837 3.103762 3.744150 3.090069 21 H 4.533347 4.066832 2.911676 3.884030 2.911485 22 H 2.456202 4.309177 3.850466 3.872950 4.254063 23 H 4.307095 2.429462 4.055386 4.388304 3.529872 16 17 18 19 20 16 H 0.000000 17 C 3.140265 0.000000 18 O 2.039438 1.447216 0.000000 19 O 3.131769 1.450275 2.323808 0.000000 20 H 3.711196 1.097118 2.074663 2.070260 0.000000 21 H 3.883988 1.098961 2.080128 2.083877 1.859945 22 H 4.587572 5.840907 5.526536 5.019984 6.827950 23 H 3.506722 5.578717 4.671001 5.329809 6.535873 21 22 23 21 H 0.000000 22 H 5.943964 0.000000 23 H 5.740645 2.604859 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 0.897868 0.425161 1.521963 2 6 0 0.832204 1.259733 0.238359 3 6 0 1.418613 -1.260412 -0.281562 4 6 0 1.217720 -1.052908 1.209350 5 1 0 1.699856 0.843353 2.159413 6 1 0 -0.044210 0.525772 2.090146 7 1 0 2.155879 -1.348195 1.719103 8 1 0 0.425103 -1.719256 1.596167 9 6 0 1.915089 1.048084 -0.632113 10 6 0 2.212134 -0.324012 -0.933066 11 1 0 1.572039 -2.310479 -0.551785 12 1 0 0.633718 2.320450 0.471274 13 6 0 -0.828443 -0.483638 -1.113713 14 1 0 -0.848839 -0.774902 -2.157907 15 6 0 -0.898715 0.873038 -0.737391 16 1 0 -0.999619 1.653895 -1.494150 17 6 0 -2.428311 -0.269725 0.535577 18 8 0 -1.951084 1.056697 0.208018 19 8 0 -1.862879 -1.169995 -0.450880 20 1 0 -3.519256 -0.284934 0.420360 21 1 0 -2.049039 -0.547151 1.529007 22 1 0 2.984814 -0.615764 -1.631107 23 1 0 2.472299 1.871666 -1.052045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9123260 0.9516615 0.9073318 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.9124966951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 -0.019682 0.006948 -0.005026 Ang= -2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.411641639472E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0011 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 0.012270171 0.006833394 -0.011885307 2 6 0.002121160 -0.025177613 0.007238908 3 6 -0.015543000 0.012114219 0.015697341 4 6 0.015130067 -0.004814994 -0.013540301 5 1 0.000358831 -0.001736971 -0.000443677 6 1 0.000130528 0.001158568 -0.000325614 7 1 0.000244352 0.001129091 0.000132765 8 1 0.000191979 -0.000529932 -0.000694112 9 6 -0.000725636 0.038995169 -0.004413617 10 6 0.010161932 -0.037574185 -0.004420950 11 1 0.012686218 -0.002160464 -0.005922894 12 1 0.008029572 0.001903005 -0.002890337 13 6 0.014089949 0.000900351 -0.007638105 14 1 -0.015310833 0.012506808 0.010511075 15 6 -0.019767691 -0.009812056 0.009131145 16 1 -0.012707990 -0.006370309 0.009570485 17 6 0.002056662 0.000565350 0.005695349 18 8 -0.010401396 0.005239220 0.000573551 19 8 -0.008888308 0.005943621 0.006838872 20 1 -0.000156095 0.000089068 -0.000417961 21 1 0.000070767 0.000230800 0.000103292 22 1 0.003471300 -0.002210894 -0.006689653 23 1 0.002487462 0.002778752 -0.006210254 ------------------------------------------------------------------- Cartesian Forces: Max 0.038995169 RMS 0.010446865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034486057 RMS 0.005993211 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 --- -0.11525 -0.00547 0.00177 0.00201 0.00463 Eigenvalues --- 0.00969 0.01252 0.01277 0.01369 0.01721 Eigenvalues --- 0.02163 0.02433 0.02558 0.02763 0.02843 Eigenvalues --- 0.02958 0.03049 0.03081 0.03376 0.03522 Eigenvalues --- 0.03591 0.03795 0.04294 0.04447 0.05164 Eigenvalues --- 0.05724 0.05949 0.06011 0.06416 0.06984 Eigenvalues --- 0.07240 0.08574 0.08631 0.08907 0.08976 Eigenvalues --- 0.09029 0.09631 0.11120 0.14168 0.18836 Eigenvalues --- 0.21962 0.22614 0.23289 0.24030 0.25067 Eigenvalues --- 0.25103 0.25221 0.25251 0.25384 0.25621 Eigenvalues --- 0.26148 0.26900 0.27364 0.28386 0.29639 Eigenvalues --- 0.29739 0.30125 0.31301 0.33265 0.37537 Eigenvalues --- 0.39962 0.47853 0.50689 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R9 R18 1 0.65116 0.63015 0.14082 -0.13175 -0.13077 R5 D44 D20 D43 D76 1 -0.12347 0.08444 -0.07870 0.07040 0.06768 RFO step: Lambda0=8.685294703D-03 Lambda=-4.44832202D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.05175319 RMS(Int)= 0.00152840 Iteration 2 RMS(Cart)= 0.00153730 RMS(Int)= 0.00081356 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00081356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89595 -0.00870 0.00000 -0.02695 -0.02607 2.86987 R2 2.91822 -0.00099 0.00000 0.00039 0.00072 2.91894 R3 2.09104 0.00020 0.00000 0.00255 0.00255 2.09359 R4 2.08767 -0.00037 0.00000 0.00100 0.00100 2.08867 R5 2.65583 0.00783 0.00000 -0.02234 -0.02155 2.63428 R6 2.08621 -0.00144 0.00000 -0.00962 -0.00962 2.07660 R7 3.82533 -0.03449 0.00000 0.16432 0.16443 3.98977 R8 2.86979 -0.00755 0.00000 -0.01219 -0.01283 2.85696 R9 2.62596 0.00623 0.00000 -0.01226 -0.01255 2.61340 R10 2.06940 -0.00226 0.00000 -0.00342 -0.00342 2.06599 R11 4.76013 -0.02841 0.00000 -0.15636 -0.15695 4.60318 R12 2.09341 0.00019 0.00000 0.00181 0.00181 2.09521 R13 2.08888 -0.00030 0.00000 0.00058 0.00058 2.08946 R14 2.71322 -0.02321 0.00000 -0.00703 -0.00645 2.70677 R15 2.03978 -0.00039 0.00000 0.00214 0.00214 2.04192 R16 2.04354 -0.00060 0.00000 0.00166 0.00166 2.04520 R17 2.04893 -0.00236 0.00000 -0.00884 -0.00884 2.04009 R18 2.66386 0.00813 0.00000 -0.01711 -0.01766 2.64620 R19 2.65941 -0.00329 0.00000 0.00054 0.00048 2.65989 R20 2.06370 -0.00328 0.00000 -0.01447 -0.01447 2.04923 R21 2.69577 -0.00702 0.00000 -0.02108 -0.02082 2.67494 R22 2.73484 0.00491 0.00000 0.00712 0.00692 2.74176 R23 2.74062 0.00232 0.00000 0.00151 0.00121 2.74183 R24 2.07325 -0.00006 0.00000 -0.00129 -0.00129 2.07197 R25 2.07673 0.00010 0.00000 -0.00014 -0.00014 2.07660 A1 1.93967 0.00060 0.00000 0.00342 0.00444 1.94412 A2 1.88364 -0.00123 0.00000 -0.00506 -0.00511 1.87853 A3 1.92266 0.00030 0.00000 0.00541 0.00483 1.92750 A4 1.90523 -0.00066 0.00000 0.00097 0.00041 1.90564 A5 1.94756 0.00077 0.00000 -0.00351 -0.00357 1.94398 A6 1.86226 0.00012 0.00000 -0.00156 -0.00139 1.86087 A7 1.98642 0.00629 0.00000 0.04450 0.04066 2.02708 A8 1.93290 0.00112 0.00000 0.02334 0.02093 1.95383 A9 1.91384 -0.00582 0.00000 -0.05772 -0.05721 1.85662 A10 1.99753 0.00486 0.00000 0.03720 0.03500 2.03253 A11 1.90872 -0.00798 0.00000 -0.06209 -0.06127 1.84745 A12 1.70268 -0.00053 0.00000 -0.00151 -0.00055 1.70214 A13 2.03058 0.00434 0.00000 0.02235 0.02063 2.05121 A14 1.97340 0.00147 0.00000 0.00370 0.00316 1.97656 A15 1.73573 -0.00471 0.00000 -0.01033 -0.00985 1.72587 A16 2.03809 0.00476 0.00000 0.01803 0.01775 2.05583 A17 1.71805 -0.00646 0.00000 -0.00720 -0.00659 1.71146 A18 1.91682 -0.00366 0.00000 -0.04344 -0.04382 1.87300 A19 1.93577 0.00121 0.00000 0.01001 0.00938 1.94515 A20 1.91494 -0.00171 0.00000 -0.00650 -0.00649 1.90844 A21 1.93652 0.00136 0.00000 0.00195 0.00230 1.93881 A22 1.87896 -0.00037 0.00000 -0.00320 -0.00324 1.87571 A23 1.93482 -0.00082 0.00000 -0.00310 -0.00270 1.93212 A24 1.86037 0.00019 0.00000 0.00013 0.00004 1.86040 A25 2.01879 0.00153 0.00000 0.00528 0.00596 2.02474 A26 2.12212 0.00175 0.00000 0.00992 0.00918 2.13129 A27 2.14220 -0.00328 0.00000 -0.01570 -0.01636 2.12583 A28 2.01259 0.00484 0.00000 0.01337 0.01304 2.02563 A29 2.12805 0.00031 0.00000 0.00428 0.00423 2.13229 A30 2.14237 -0.00516 0.00000 -0.01822 -0.01828 2.12409 A31 1.82564 -0.00746 0.00000 -0.06374 -0.06419 1.76145 A32 1.82664 -0.00397 0.00000 0.03706 0.03652 1.86316 A33 1.92806 -0.00469 0.00000 -0.05012 -0.05033 1.87774 A34 2.11145 0.00749 0.00000 0.04165 0.04202 2.15347 A35 1.88468 0.00234 0.00000 0.01665 0.01338 1.89806 A36 1.88284 0.00454 0.00000 0.00700 0.00777 1.89061 A37 1.84409 0.00582 0.00000 -0.01796 -0.01812 1.82597 A38 1.85089 -0.00926 0.00000 -0.06149 -0.06000 1.79088 A39 1.86163 -0.00377 0.00000 -0.02629 -0.02630 1.83534 A40 2.10339 0.00486 0.00000 0.06184 0.06034 2.16373 A41 1.91517 -0.00390 0.00000 0.00310 0.00223 1.91739 A42 1.87447 0.00490 0.00000 0.02671 0.02371 1.89818 A43 1.86129 0.00022 0.00000 -0.00329 -0.00352 1.85778 A44 1.89319 0.00138 0.00000 0.00283 0.00298 1.89617 A45 1.89882 -0.00129 0.00000 -0.00554 -0.00560 1.89322 A46 1.88352 -0.00008 0.00000 0.00488 0.00501 1.88852 A47 1.90034 -0.00040 0.00000 -0.00174 -0.00179 1.89855 A48 2.02040 0.00019 0.00000 0.00245 0.00245 2.02285 A49 1.84966 0.00275 0.00000 0.00367 0.00420 1.85386 A50 1.87989 -0.00292 0.00000 -0.00640 -0.00666 1.87323 D1 -0.83188 0.01056 0.00000 0.05908 0.06011 -0.77177 D2 -3.11154 -0.00278 0.00000 -0.05327 -0.05348 3.11816 D3 1.31224 0.00022 0.00000 -0.03389 -0.03368 1.27856 D4 1.25663 0.00933 0.00000 0.05910 0.06002 1.31665 D5 -1.02303 -0.00401 0.00000 -0.05325 -0.05357 -1.07660 D6 -2.88243 -0.00101 0.00000 -0.03387 -0.03377 -2.91620 D7 -2.99962 0.00894 0.00000 0.05729 0.05805 -2.94157 D8 1.00391 -0.00440 0.00000 -0.05506 -0.05554 0.94836 D9 -0.85550 -0.00140 0.00000 -0.03568 -0.03574 -0.89123 D10 0.02901 -0.00059 0.00000 -0.01272 -0.01215 0.01686 D11 2.10258 -0.00139 0.00000 -0.01459 -0.01450 2.08808 D12 -2.12949 -0.00138 0.00000 -0.01727 -0.01709 -2.14659 D13 -2.04659 0.00098 0.00000 -0.00917 -0.00882 -2.05542 D14 0.02698 0.00019 0.00000 -0.01104 -0.01117 0.01580 D15 2.07809 0.00020 0.00000 -0.01373 -0.01376 2.06432 D16 2.18256 0.00078 0.00000 -0.00575 -0.00523 2.17734 D17 -2.02705 -0.00001 0.00000 -0.00763 -0.00758 -2.03463 D18 0.02406 0.00000 0.00000 -0.01031 -0.01017 0.01389 D19 0.87489 -0.00996 0.00000 -0.06068 -0.06181 0.81308 D20 -2.28044 -0.01059 0.00000 -0.10083 -0.10226 -2.38270 D21 3.12212 0.00207 0.00000 0.04928 0.05021 -3.11085 D22 -0.03321 0.00144 0.00000 0.00913 0.00976 -0.02345 D23 -1.27203 -0.00080 0.00000 0.02987 0.02971 -1.24232 D24 1.85582 -0.00143 0.00000 -0.01028 -0.01075 1.84508 D25 -1.12200 0.00083 0.00000 0.01360 0.01217 -1.10983 D26 2.90967 -0.00298 0.00000 -0.01326 -0.01486 2.89481 D27 0.91544 -0.00261 0.00000 -0.00363 -0.00512 0.91032 D28 1.06747 -0.00072 0.00000 -0.01248 -0.01110 1.05636 D29 -1.18405 -0.00452 0.00000 -0.03934 -0.03813 -1.22218 D30 3.10490 -0.00416 0.00000 -0.02971 -0.02839 3.07651 D31 -3.13378 0.00167 0.00000 0.00663 0.00673 -3.12705 D32 0.89789 -0.00214 0.00000 -0.02022 -0.02030 0.87759 D33 -1.09634 -0.00177 0.00000 -0.01059 -0.01056 -1.10690 D34 0.78836 -0.01101 0.00000 -0.04645 -0.04670 0.74166 D35 -1.30679 -0.00940 0.00000 -0.04240 -0.04223 -1.34903 D36 2.94783 -0.00898 0.00000 -0.03902 -0.03895 2.90889 D37 -3.06497 0.00404 0.00000 0.01547 0.01505 -3.04991 D38 1.12307 0.00565 0.00000 0.01953 0.01952 1.14259 D39 -0.90549 0.00608 0.00000 0.02291 0.02281 -0.88269 D40 -1.03346 -0.00223 0.00000 -0.03909 -0.03957 -1.07303 D41 -3.12861 -0.00062 0.00000 -0.03504 -0.03511 3.11947 D42 1.12602 -0.00020 0.00000 -0.03166 -0.03182 1.09420 D43 -0.81867 0.01067 0.00000 0.04883 0.04897 -0.76970 D44 2.34256 0.01150 0.00000 0.08075 0.08065 2.42321 D45 3.06130 -0.00360 0.00000 -0.00966 -0.00974 3.05155 D46 -0.06066 -0.00277 0.00000 0.02225 0.02194 -0.03873 D47 1.01377 0.00291 0.00000 0.03935 0.03970 1.05347 D48 -2.10819 0.00375 0.00000 0.07126 0.07138 -2.03681 D49 -2.95675 0.00482 0.00000 0.04677 0.04475 -2.91199 D50 1.08956 0.00224 0.00000 0.01262 0.01199 1.10155 D51 -0.93279 0.00131 0.00000 0.00801 0.00814 -0.92465 D52 1.25560 0.00326 0.00000 0.02802 0.02747 1.28307 D53 -0.98128 0.00068 0.00000 -0.00614 -0.00529 -0.98658 D54 -3.00363 -0.00026 0.00000 -0.01074 -0.00914 -3.01277 D55 -0.88274 0.00270 0.00000 0.02889 0.02768 -0.85506 D56 -3.11963 0.00012 0.00000 -0.00527 -0.00508 -3.12471 D57 1.14121 -0.00082 0.00000 -0.00987 -0.00893 1.13228 D58 -0.04067 0.00038 0.00000 0.01273 0.01207 -0.02860 D59 3.08111 -0.00039 0.00000 -0.01919 -0.01917 3.06194 D60 3.11483 0.00098 0.00000 0.05316 0.05216 -3.11619 D61 -0.04657 0.00020 0.00000 0.02124 0.02092 -0.02565 D62 -0.01667 -0.00090 0.00000 -0.00192 -0.00185 -0.01852 D63 2.07596 -0.00515 0.00000 -0.05825 -0.05935 2.01660 D64 -2.01752 0.00228 0.00000 0.03657 0.03676 -1.98076 D65 -2.06653 0.00759 0.00000 0.02651 0.02678 -2.03975 D66 0.02609 0.00333 0.00000 -0.02982 -0.03072 -0.00462 D67 2.21580 0.01077 0.00000 0.06500 0.06540 2.28120 D68 2.03686 -0.00616 0.00000 -0.03767 -0.03780 1.99906 D69 -2.15370 -0.01042 0.00000 -0.09400 -0.09530 -2.24900 D70 0.03601 -0.00298 0.00000 0.00082 0.00082 0.03683 D71 1.80618 -0.00095 0.00000 0.02997 0.02937 1.83554 D72 -2.49023 -0.01095 0.00000 -0.06258 -0.06349 -2.55372 D73 -0.18076 0.00368 0.00000 0.00810 0.00824 -0.17253 D74 -1.86721 -0.00161 0.00000 0.02434 0.02437 -1.84284 D75 0.12238 0.00131 0.00000 -0.00896 -0.00908 0.11331 D76 2.43781 0.00850 0.00000 0.09479 0.09452 2.53233 D77 -0.22844 0.00060 0.00000 0.01381 0.01399 -0.21445 D78 -2.25306 -0.00011 0.00000 0.00843 0.00850 -2.24455 D79 1.81869 -0.00041 0.00000 0.00717 0.00720 1.82589 D80 0.25525 -0.00338 0.00000 -0.01556 -0.01576 0.23949 D81 2.28634 -0.00171 0.00000 -0.01153 -0.01163 2.27471 D82 -1.79087 -0.00179 0.00000 -0.00639 -0.00642 -1.79729 Item Value Threshold Converged? Maximum Force 0.034486 0.000450 NO RMS Force 0.005993 0.000300 NO Maximum Displacement 0.172599 0.001800 NO RMS Displacement 0.052035 0.001200 NO Predicted change in Energy=-1.465368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526761 -0.762437 1.351881 2 6 0 -0.820189 -1.292449 -0.040726 3 6 0 -0.959171 1.354044 0.043077 4 6 0 -0.595212 0.780119 1.393559 5 1 0 -1.290611 -1.179421 2.037483 6 1 0 0.452414 -1.132098 1.707137 7 1 0 -1.380222 1.093684 2.111012 8 1 0 0.355761 1.210802 1.757878 9 6 0 -1.898917 -0.710498 -0.704740 10 6 0 -1.958656 0.720252 -0.672393 11 1 0 -0.926922 2.446495 0.015560 12 1 0 -0.750681 -2.388192 -0.086211 13 6 0 0.946302 0.540012 -1.237597 14 1 0 0.850221 1.123696 -2.140676 15 6 0 0.880980 -0.858563 -1.213468 16 1 0 0.725099 -1.473169 -2.093182 17 6 0 2.660295 -0.234935 0.090785 18 8 0 1.976398 -1.378573 -0.483167 19 8 0 2.114720 0.940158 -0.562401 20 1 0 3.725776 -0.302064 -0.159054 21 1 0 2.420544 -0.187502 1.162150 22 1 0 -2.714468 1.270391 -1.217746 23 1 0 -2.619308 -1.298186 -1.255396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518672 0.000000 3 C 2.525755 2.651464 0.000000 4 C 1.544636 2.530479 1.511840 0.000000 5 H 1.107878 2.133782 3.241290 2.176698 0.000000 6 H 1.105279 2.168008 3.307956 2.202821 1.774684 7 H 2.179417 3.261478 2.126365 1.108739 2.276059 8 H 2.199398 3.299106 2.165666 1.105697 2.915800 9 C 2.472892 1.393999 2.388448 2.885211 2.847756 10 C 2.889009 2.397097 1.382952 2.476029 3.376162 11 H 3.499017 3.740890 1.093273 2.187630 4.167459 12 H 2.182047 1.098888 3.750269 3.500298 2.502544 13 C 3.251412 2.812633 2.435899 3.058905 4.322775 14 H 4.201372 3.610792 2.845301 3.833816 5.229200 15 C 2.927796 2.111293 3.140173 3.414822 3.922683 16 H 3.733732 2.575491 3.923456 4.356362 4.605624 17 C 3.467845 3.639973 3.953185 3.650463 4.504592 18 O 3.164306 2.832680 4.044959 3.846457 4.131185 19 O 3.679773 3.724295 3.160176 3.345911 4.779989 20 H 4.536401 4.654101 4.973156 4.717272 5.546049 21 H 3.008846 3.629073 3.879583 3.175629 3.939896 22 H 3.939725 3.397325 2.162808 3.398608 4.315724 23 H 3.385804 2.170780 3.387685 3.928521 3.552830 6 7 8 9 10 6 H 0.000000 7 H 2.911318 0.000000 8 H 2.345441 1.775404 0.000000 9 C 3.394651 3.384165 3.852201 0.000000 10 C 3.860909 2.867294 3.391663 1.432362 0.000000 11 H 4.191697 2.535054 2.491563 3.380859 2.125480 12 H 2.498261 4.165042 4.192570 2.125013 3.386036 13 C 3.422183 4.114906 3.125951 3.153249 2.964915 14 H 4.478004 4.801315 3.930751 3.603323 3.195060 15 C 2.964528 4.469504 3.658828 2.829939 3.293774 16 H 3.825325 5.356898 4.708586 3.065110 3.745969 17 C 2.879624 4.708750 3.190648 4.652466 4.778026 18 O 2.679685 4.910063 3.788616 3.938716 4.463802 19 O 3.494039 4.402877 2.924189 4.342143 4.080790 20 H 3.858305 5.759560 4.161777 5.665841 5.798397 21 H 2.250068 4.121601 2.563878 4.734611 4.833937 22 H 4.935184 3.590553 4.276003 2.202776 1.082273 23 H 4.270792 4.311505 4.921979 1.080538 2.202373 11 12 13 14 15 11 H 0.000000 12 H 4.838968 0.000000 13 C 2.951956 3.574887 0.000000 14 H 3.091502 4.372308 1.079570 0.000000 15 C 3.962628 2.504554 1.400307 2.188609 0.000000 16 H 4.747603 2.653889 2.198603 2.600312 1.084406 17 C 4.479269 4.037648 2.302806 3.178312 2.292586 18 O 4.827954 2.934939 2.304610 3.205770 1.415518 19 O 3.443061 4.417601 1.407554 2.030665 2.276269 20 H 5.406723 4.939221 3.098035 3.772060 3.084533 21 H 4.411137 4.056860 2.908857 3.885076 2.909320 22 H 2.469734 4.303727 3.732973 3.685149 4.178482 23 H 4.301410 2.459039 4.011591 4.322830 3.528036 16 17 18 19 20 16 H 0.000000 17 C 3.169846 0.000000 18 O 2.041286 1.450876 0.000000 19 O 3.177812 1.450913 2.324204 0.000000 20 H 3.757180 1.096437 2.079481 2.073959 0.000000 21 H 3.889044 1.098888 2.079179 2.083080 1.860735 22 H 4.485993 5.732918 5.436989 4.884628 6.713433 23 H 3.452182 5.551299 4.660828 5.282182 6.515697 21 22 23 21 H 0.000000 22 H 5.844459 0.000000 23 H 5.698969 2.570615 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 0.858980 0.466787 1.522662 2 6 0 0.907043 1.289262 0.246892 3 6 0 1.343407 -1.281289 -0.234891 4 6 0 1.100006 -1.031798 1.236221 5 1 0 1.656392 0.841971 2.194052 6 1 0 -0.099320 0.627314 2.049478 7 1 0 2.002071 -1.370171 1.784933 8 1 0 0.257903 -1.647357 1.602983 9 6 0 1.945926 0.995050 -0.634809 10 6 0 2.164957 -0.394201 -0.906224 11 1 0 1.427058 -2.342376 -0.484577 12 1 0 0.713164 2.354046 0.437157 13 6 0 -0.791309 -0.497223 -1.107721 14 1 0 -0.751896 -0.878027 -2.117129 15 6 0 -0.876178 0.866538 -0.801432 16 1 0 -0.905352 1.654190 -1.546208 17 6 0 -2.389703 -0.227924 0.527984 18 8 0 -1.916033 1.085545 0.133678 19 8 0 -1.810069 -1.171916 -0.409061 20 1 0 -3.479712 -0.256531 0.412930 21 1 0 -2.007298 -0.448348 1.534330 22 1 0 2.897826 -0.723355 -1.631399 23 1 0 2.519204 1.768400 -1.125569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8985875 0.9826049 0.9332497 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6065236200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.015668 0.006827 0.009616 Ang= 2.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.258898233430E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0007 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 0.011333705 0.007115323 -0.008488867 2 6 -0.013548796 -0.021690105 0.008285569 3 6 -0.018838189 0.012530586 0.012542843 4 6 0.013206578 -0.005445980 -0.009329825 5 1 0.000378596 -0.001401118 0.000022544 6 1 0.000215163 0.000869712 -0.000076161 7 1 0.000411097 0.001215649 0.000321458 8 1 0.000303697 -0.000780469 -0.000381152 9 6 0.004272463 0.022665304 -0.001950977 10 6 0.007994424 -0.022294906 -0.002543957 11 1 0.010526149 -0.001726792 -0.005554715 12 1 0.007672164 0.001591818 -0.003684132 13 6 0.015088813 -0.004111455 -0.010289251 14 1 -0.014716347 0.010373363 0.009739738 15 6 -0.006315712 -0.000881078 0.000064309 16 1 -0.012251807 -0.005751682 0.008806660 17 6 0.000993038 0.000415620 0.004699521 18 8 -0.006470147 0.002518818 0.002529563 19 8 -0.006934853 0.004382929 0.006929407 20 1 -0.000204463 -0.000023704 -0.000643525 21 1 0.000367919 0.000184611 0.000302361 22 1 0.003512149 -0.001549674 -0.005816977 23 1 0.003004360 0.001793232 -0.005484436 ------------------------------------------------------------------- Cartesian Forces: Max 0.022665304 RMS 0.008181082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019454849 RMS 0.004294105 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12180 -0.00722 0.00177 0.00202 0.00460 Eigenvalues --- 0.00969 0.01252 0.01278 0.01438 0.01774 Eigenvalues --- 0.02155 0.02420 0.02567 0.02749 0.02834 Eigenvalues --- 0.02956 0.03030 0.03075 0.03292 0.03454 Eigenvalues --- 0.03577 0.03791 0.04250 0.04416 0.05113 Eigenvalues --- 0.05724 0.05953 0.06007 0.06413 0.06922 Eigenvalues --- 0.07219 0.08571 0.08615 0.08888 0.08957 Eigenvalues --- 0.09027 0.09597 0.11075 0.14131 0.18796 Eigenvalues --- 0.21953 0.22613 0.23274 0.24027 0.25065 Eigenvalues --- 0.25103 0.25220 0.25251 0.25383 0.25611 Eigenvalues --- 0.26144 0.26896 0.27349 0.28380 0.29633 Eigenvalues --- 0.29728 0.30116 0.31287 0.33244 0.37531 Eigenvalues --- 0.39917 0.47818 0.50725 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R9 1 -0.66915 -0.58630 -0.14720 0.13614 0.13182 R5 D20 D44 D69 D76 1 0.12960 0.09101 -0.09016 0.08182 -0.07881 RFO step: Lambda0=1.421447554D-03 Lambda=-3.42772865D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.05082842 RMS(Int)= 0.00194915 Iteration 2 RMS(Cart)= 0.00285397 RMS(Int)= 0.00068715 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00068715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86987 -0.00359 0.00000 -0.01019 -0.00946 2.86042 R2 2.91894 -0.00055 0.00000 -0.00178 -0.00158 2.91736 R3 2.09359 0.00028 0.00000 0.00172 0.00172 2.09530 R4 2.08867 -0.00012 0.00000 0.00101 0.00101 2.08968 R5 2.63428 0.00215 0.00000 -0.01947 -0.01888 2.61539 R6 2.07660 -0.00095 0.00000 -0.00889 -0.00889 2.06771 R7 3.98977 -0.01945 0.00000 0.10175 0.10192 4.09169 R8 2.85696 -0.00319 0.00000 -0.00121 -0.00180 2.85516 R9 2.61340 0.00307 0.00000 -0.00285 -0.00311 2.61029 R10 2.06599 -0.00128 0.00000 -0.00303 -0.00303 2.06296 R11 4.60318 -0.01874 0.00000 -0.21827 -0.21875 4.38443 R12 2.09521 0.00026 0.00000 0.00087 0.00087 2.09608 R13 2.08946 -0.00017 0.00000 0.00043 0.00043 2.08990 R14 2.70677 -0.01119 0.00000 -0.00080 -0.00044 2.70633 R15 2.04192 -0.00018 0.00000 0.00176 0.00176 2.04368 R16 2.04520 -0.00031 0.00000 0.00076 0.00076 2.04596 R17 2.04009 -0.00123 0.00000 -0.00527 -0.00527 2.03483 R18 2.64620 0.00330 0.00000 -0.01525 -0.01554 2.63066 R19 2.65989 -0.00113 0.00000 0.00572 0.00570 2.66559 R20 2.04923 -0.00212 0.00000 -0.01155 -0.01155 2.03768 R21 2.67494 -0.00269 0.00000 -0.00852 -0.00833 2.66661 R22 2.74176 0.00329 0.00000 0.00506 0.00487 2.74663 R23 2.74183 0.00165 0.00000 0.00081 0.00057 2.74240 R24 2.07197 -0.00005 0.00000 -0.00045 -0.00045 2.07151 R25 2.07660 0.00022 0.00000 0.00024 0.00024 2.07683 A1 1.94412 0.00075 0.00000 0.00555 0.00658 1.95069 A2 1.87853 -0.00097 0.00000 -0.00459 -0.00463 1.87390 A3 1.92750 0.00030 0.00000 0.00204 0.00144 1.92894 A4 1.90564 -0.00044 0.00000 0.00317 0.00266 1.90830 A5 1.94398 0.00024 0.00000 -0.00521 -0.00530 1.93869 A6 1.86087 0.00003 0.00000 -0.00123 -0.00107 1.85979 A7 2.02708 0.00481 0.00000 0.03122 0.02793 2.05501 A8 1.95383 0.00100 0.00000 0.01946 0.01742 1.97125 A9 1.85662 -0.00550 0.00000 -0.05617 -0.05584 1.80078 A10 2.03253 0.00336 0.00000 0.03299 0.03124 2.06377 A11 1.84745 -0.00637 0.00000 -0.05534 -0.05493 1.79252 A12 1.70214 -0.00039 0.00000 0.00115 0.00197 1.70411 A13 2.05121 0.00326 0.00000 0.01053 0.00935 2.06056 A14 1.97656 0.00123 0.00000 0.00743 0.00715 1.98370 A15 1.72587 -0.00396 0.00000 -0.00380 -0.00355 1.72232 A16 2.05583 0.00352 0.00000 0.01578 0.01552 2.07135 A17 1.71146 -0.00504 0.00000 -0.00317 -0.00282 1.70863 A18 1.87300 -0.00326 0.00000 -0.04488 -0.04496 1.82804 A19 1.94515 0.00095 0.00000 0.00777 0.00737 1.95253 A20 1.90844 -0.00126 0.00000 -0.00305 -0.00298 1.90546 A21 1.93881 0.00086 0.00000 0.00012 0.00028 1.93909 A22 1.87571 -0.00018 0.00000 -0.00042 -0.00057 1.87514 A23 1.93212 -0.00053 0.00000 -0.00480 -0.00442 1.92770 A24 1.86040 0.00006 0.00000 -0.00002 -0.00008 1.86032 A25 2.02474 0.00130 0.00000 0.00554 0.00627 2.03102 A26 2.13129 0.00075 0.00000 0.00359 0.00305 2.13434 A27 2.12583 -0.00209 0.00000 -0.01034 -0.01081 2.11502 A28 2.02563 0.00312 0.00000 0.01159 0.01151 2.03714 A29 2.13229 0.00006 0.00000 -0.00118 -0.00119 2.13110 A30 2.12409 -0.00323 0.00000 -0.01130 -0.01135 2.11274 A31 1.76145 -0.00741 0.00000 -0.07370 -0.07387 1.68758 A32 1.86316 -0.00191 0.00000 0.03852 0.03811 1.90127 A33 1.87774 -0.00440 0.00000 -0.04079 -0.04094 1.83680 A34 2.15347 0.00640 0.00000 0.04170 0.04202 2.19549 A35 1.89806 0.00169 0.00000 0.01300 0.00988 1.90794 A36 1.89061 0.00314 0.00000 0.00485 0.00535 1.89596 A37 1.82597 0.00416 0.00000 -0.01213 -0.01206 1.81391 A38 1.79088 -0.00823 0.00000 -0.06469 -0.06344 1.72745 A39 1.83534 -0.00319 0.00000 -0.01741 -0.01733 1.81800 A40 2.16373 0.00439 0.00000 0.05094 0.04937 2.21310 A41 1.91739 -0.00243 0.00000 0.00305 0.00236 1.91975 A42 1.89818 0.00351 0.00000 0.02085 0.01833 1.91652 A43 1.85778 -0.00014 0.00000 -0.00055 -0.00075 1.85703 A44 1.89617 0.00094 0.00000 0.00080 0.00089 1.89706 A45 1.89322 -0.00079 0.00000 -0.00305 -0.00306 1.89016 A46 1.88852 0.00009 0.00000 0.00215 0.00223 1.89075 A47 1.89855 -0.00025 0.00000 -0.00066 -0.00065 1.89790 A48 2.02285 0.00013 0.00000 0.00118 0.00118 2.02403 A49 1.85386 0.00167 0.00000 0.00166 0.00205 1.85591 A50 1.87323 -0.00167 0.00000 -0.00456 -0.00471 1.86852 D1 -0.77177 0.00875 0.00000 0.05240 0.05310 -0.71867 D2 3.11816 -0.00310 0.00000 -0.05722 -0.05729 3.06087 D3 1.27856 -0.00033 0.00000 -0.03862 -0.03843 1.24013 D4 1.31665 0.00805 0.00000 0.05665 0.05730 1.37395 D5 -1.07660 -0.00381 0.00000 -0.05296 -0.05309 -1.12969 D6 -2.91620 -0.00103 0.00000 -0.03436 -0.03424 -2.95043 D7 -2.94157 0.00769 0.00000 0.05366 0.05416 -2.88741 D8 0.94836 -0.00417 0.00000 -0.05596 -0.05623 0.89213 D9 -0.89123 -0.00139 0.00000 -0.03736 -0.03738 -0.92861 D10 0.01686 -0.00054 0.00000 -0.01368 -0.01311 0.00375 D11 2.08808 -0.00099 0.00000 -0.01138 -0.01120 2.07688 D12 -2.14659 -0.00118 0.00000 -0.01321 -0.01297 -2.15955 D13 -2.05542 0.00047 0.00000 -0.01343 -0.01314 -2.06855 D14 0.01580 0.00002 0.00000 -0.01112 -0.01122 0.00458 D15 2.06432 -0.00016 0.00000 -0.01296 -0.01299 2.05133 D16 2.17734 0.00057 0.00000 -0.01079 -0.01031 2.16702 D17 -2.03463 0.00012 0.00000 -0.00848 -0.00840 -2.04303 D18 0.01389 -0.00006 0.00000 -0.01031 -0.01017 0.00372 D19 0.81308 -0.00871 0.00000 -0.05558 -0.05627 0.75681 D20 -2.38270 -0.00980 0.00000 -0.08075 -0.08168 -2.46439 D21 -3.11085 0.00272 0.00000 0.05323 0.05406 -3.05679 D22 -0.02345 0.00163 0.00000 0.02806 0.02865 0.00520 D23 -1.24232 -0.00011 0.00000 0.03583 0.03572 -1.20660 D24 1.84508 -0.00120 0.00000 0.01066 0.01031 1.85539 D25 -1.10983 0.00042 0.00000 0.00713 0.00605 -1.10379 D26 2.89481 -0.00240 0.00000 -0.01088 -0.01238 2.88243 D27 0.91032 -0.00186 0.00000 -0.00195 -0.00333 0.90698 D28 1.05636 -0.00040 0.00000 -0.01692 -0.01549 1.04087 D29 -1.22218 -0.00322 0.00000 -0.03493 -0.03392 -1.25610 D30 3.07651 -0.00267 0.00000 -0.02600 -0.02487 3.05164 D31 -3.12705 0.00107 0.00000 0.00177 0.00204 -3.12502 D32 0.87759 -0.00176 0.00000 -0.01624 -0.01639 0.86120 D33 -1.10690 -0.00121 0.00000 -0.00731 -0.00735 -1.11425 D34 0.74166 -0.00908 0.00000 -0.03532 -0.03538 0.70628 D35 -1.34903 -0.00798 0.00000 -0.03589 -0.03571 -1.38474 D36 2.90889 -0.00767 0.00000 -0.03305 -0.03293 2.87596 D37 -3.04991 0.00355 0.00000 0.01828 0.01806 -3.03186 D38 1.14259 0.00465 0.00000 0.01772 0.01773 1.16032 D39 -0.88269 0.00496 0.00000 0.02055 0.02051 -0.86218 D40 -1.07303 -0.00187 0.00000 -0.03250 -0.03273 -1.10576 D41 3.11947 -0.00077 0.00000 -0.03306 -0.03306 3.08641 D42 1.09420 -0.00046 0.00000 -0.03023 -0.03028 1.06392 D43 -0.76970 0.00892 0.00000 0.03542 0.03540 -0.73430 D44 2.42321 0.01003 0.00000 0.05501 0.05482 2.47803 D45 3.05155 -0.00343 0.00000 -0.01742 -0.01750 3.03406 D46 -0.03873 -0.00232 0.00000 0.00217 0.00192 -0.03680 D47 1.05347 0.00233 0.00000 0.03213 0.03224 1.08571 D48 -2.03681 0.00344 0.00000 0.05172 0.05166 -1.98515 D49 -2.91199 0.00380 0.00000 0.02936 0.02770 -2.88430 D50 1.10155 0.00145 0.00000 0.00246 0.00201 1.10355 D51 -0.92465 0.00093 0.00000 -0.00242 -0.00212 -0.92677 D52 1.28307 0.00271 0.00000 0.02017 0.01957 1.30264 D53 -0.98658 0.00037 0.00000 -0.00673 -0.00612 -0.99270 D54 -3.01277 -0.00016 0.00000 -0.01161 -0.01024 -3.02302 D55 -0.85506 0.00232 0.00000 0.02056 0.01945 -0.83561 D56 -3.12471 -0.00003 0.00000 -0.00634 -0.00624 -3.13095 D57 1.13228 -0.00056 0.00000 -0.01122 -0.01036 1.12192 D58 -0.02860 0.00028 0.00000 0.01487 0.01431 -0.01429 D59 3.06194 -0.00072 0.00000 -0.00430 -0.00457 3.05737 D60 -3.11619 0.00127 0.00000 0.03949 0.03897 -3.07722 D61 -0.02565 0.00027 0.00000 0.02031 0.02008 -0.00557 D62 -0.01852 -0.00035 0.00000 0.00497 0.00505 -0.01348 D63 2.01660 -0.00510 0.00000 -0.06170 -0.06268 1.95393 D64 -1.98076 0.00229 0.00000 0.02968 0.02980 -1.95096 D65 -2.03975 0.00725 0.00000 0.04446 0.04482 -1.99493 D66 -0.00462 0.00250 0.00000 -0.02220 -0.02290 -0.02752 D67 2.28120 0.00988 0.00000 0.06917 0.06958 2.35078 D68 1.99906 -0.00489 0.00000 -0.02038 -0.02045 1.97861 D69 -2.24900 -0.00964 0.00000 -0.08704 -0.08817 -2.33717 D70 0.03683 -0.00225 0.00000 0.00433 0.00430 0.04113 D71 1.83554 0.00000 0.00000 0.03358 0.03308 1.86863 D72 -2.55372 -0.00978 0.00000 -0.06406 -0.06466 -2.61839 D73 -0.17253 0.00290 0.00000 0.00710 0.00720 -0.16533 D74 -1.84284 -0.00133 0.00000 0.00758 0.00757 -1.83526 D75 0.11331 0.00080 0.00000 -0.01373 -0.01377 0.09954 D76 2.53233 0.00801 0.00000 0.08023 0.07978 2.61211 D77 -0.21445 0.00085 0.00000 0.01762 0.01769 -0.19675 D78 -2.24455 0.00035 0.00000 0.01500 0.01504 -2.22951 D79 1.82589 0.00009 0.00000 0.01504 0.01502 1.84091 D80 0.23949 -0.00276 0.00000 -0.01648 -0.01659 0.22289 D81 2.27471 -0.00169 0.00000 -0.01477 -0.01484 2.25987 D82 -1.79729 -0.00164 0.00000 -0.01229 -0.01230 -1.80959 Item Value Threshold Converged? Maximum Force 0.019455 0.000450 NO RMS Force 0.004294 0.000300 NO Maximum Displacement 0.201491 0.001800 NO RMS Displacement 0.053143 0.001200 NO Predicted change in Energy=-1.424294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510566 -0.783611 1.346161 2 6 0 -0.868040 -1.334841 -0.017492 3 6 0 -0.910378 1.332558 0.017281 4 6 0 -0.532675 0.759933 1.363469 5 1 0 -1.260281 -1.169639 2.066106 6 1 0 0.471369 -1.171012 1.675621 7 1 0 -1.290563 1.105243 2.096058 8 1 0 0.439047 1.168328 1.698198 9 6 0 -1.899984 -0.724453 -0.708862 10 6 0 -1.914585 0.707546 -0.696114 11 1 0 -0.829861 2.420028 -0.034385 12 1 0 -0.780136 -2.424038 -0.073724 13 6 0 0.891989 0.548001 -1.215198 14 1 0 0.743596 1.182602 -2.072358 15 6 0 0.865508 -0.843829 -1.218296 16 1 0 0.671393 -1.484316 -2.063763 17 6 0 2.609415 -0.197905 0.123007 18 8 0 1.954096 -1.348764 -0.475836 19 8 0 2.036975 0.975357 -0.510868 20 1 0 3.677408 -0.235241 -0.121222 21 1 0 2.360956 -0.177617 1.193375 22 1 0 -2.640932 1.263789 -1.275080 23 1 0 -2.616362 -1.286553 -1.292316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513668 0.000000 3 C 2.530602 2.667962 0.000000 4 C 1.543799 2.531323 1.510888 0.000000 5 H 1.108787 2.126623 3.252861 2.178613 0.000000 6 H 1.105812 2.165061 3.305628 2.198656 1.775132 7 H 2.176812 3.255707 2.125447 1.109198 2.275280 8 H 2.199037 3.304228 2.161805 1.105926 2.913616 9 C 2.481351 1.384006 2.395392 2.892662 2.882336 10 C 2.892353 2.393141 1.381306 2.480787 3.403204 11 H 3.503022 3.755101 1.091670 2.190487 4.181272 12 H 2.186262 1.094184 3.759955 3.502060 2.526446 13 C 3.209504 2.842058 2.320142 2.953659 4.283632 14 H 4.138260 3.627308 2.669215 3.689502 5.164828 15 C 2.910953 2.165228 3.068726 3.345516 3.925866 16 H 3.676357 2.565039 3.842854 4.269936 4.570143 17 C 3.401976 3.661292 3.839589 3.511257 4.437843 18 O 3.116670 2.859148 3.954474 3.743484 4.101924 19 O 3.610055 3.744269 3.015530 3.187891 4.702521 20 H 4.471359 4.677711 4.850253 4.573781 5.480718 21 H 2.938744 3.637552 3.790178 3.046478 3.854753 22 H 3.949837 3.387853 2.160959 3.414756 4.357900 23 H 3.413047 2.164287 3.388978 3.947537 3.623758 6 7 8 9 10 6 H 0.000000 7 H 2.909039 0.000000 8 H 2.339672 1.775900 0.000000 9 C 3.392417 3.403933 3.853262 0.000000 10 C 3.853166 2.888563 3.388899 1.432130 0.000000 11 H 4.184841 2.545525 2.485705 3.389372 2.132395 12 H 2.489287 4.174244 4.187028 2.132146 3.388386 13 C 3.389507 4.004805 3.012945 3.109763 2.858628 14 H 4.434067 4.638909 3.782862 3.533341 3.030784 15 C 2.938903 4.408227 3.568835 2.814555 3.226198 16 H 3.757814 5.278182 4.608998 3.004186 3.655408 17 C 2.815810 4.560807 3.009704 4.615620 4.685870 18 O 2.618939 4.812962 3.654799 3.911266 4.386756 19 O 3.440749 4.229119 2.733238 4.292808 3.964955 20 H 3.792492 5.603032 3.970803 5.629561 5.699976 21 H 2.188591 3.974186 2.400031 4.698207 4.757513 22 H 4.931664 3.634997 4.282028 2.196068 1.082676 23 H 4.284400 4.354252 4.930024 1.081467 2.196446 11 12 13 14 15 11 H 0.000000 12 H 4.844481 0.000000 13 C 2.804206 3.596106 0.000000 14 H 2.856628 4.395924 1.076783 0.000000 15 C 3.863766 2.552498 1.392085 2.202432 0.000000 16 H 4.649306 2.636337 2.213378 2.667910 1.078295 17 C 4.325156 4.059979 2.301461 3.194794 2.292930 18 O 4.706283 2.965457 2.296181 3.228314 1.411110 19 O 3.245437 4.436563 1.410570 2.038144 2.276450 20 H 5.231966 4.966164 3.093350 3.797955 3.079080 21 H 4.293771 4.064284 2.913007 3.889866 2.914852 22 H 2.481167 4.301846 3.605200 3.478113 4.091503 23 H 4.302641 2.480033 3.959806 4.241994 3.510684 16 17 18 19 20 16 H 0.000000 17 C 3.192609 0.000000 18 O 2.045780 1.453455 0.000000 19 O 3.213454 1.451217 2.325862 0.000000 20 H 3.790749 1.096198 2.082183 2.075666 0.000000 21 H 3.895002 1.099014 2.079275 2.082968 1.861325 22 H 4.375569 5.626486 5.345887 4.748687 6.595445 23 H 3.382836 5.522413 4.643232 5.232633 6.487547 21 22 23 21 H 0.000000 22 H 5.761059 0.000000 23 H 5.672927 2.550518 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 0.815315 0.543591 1.509758 2 6 0 0.977580 1.318008 0.219355 3 6 0 1.247141 -1.309202 -0.158964 4 6 0 0.968632 -0.976528 1.288290 5 1 0 1.602561 0.894226 2.207403 6 1 0 -0.154855 0.780459 1.984609 7 1 0 1.826716 -1.347000 1.885588 8 1 0 0.075944 -1.522970 1.645476 9 6 0 1.977364 0.918624 -0.650357 10 6 0 2.113393 -0.491751 -0.858526 11 1 0 1.253136 -2.380483 -0.368878 12 1 0 0.793058 2.389858 0.339056 13 6 0 -0.735995 -0.537618 -1.083568 14 1 0 -0.627246 -1.024397 -2.037865 15 6 0 -0.826921 0.835881 -0.875881 16 1 0 -0.778656 1.607430 -1.627614 17 6 0 -2.357208 -0.165730 0.507058 18 8 0 -1.868517 1.118475 0.033212 19 8 0 -1.759281 -1.173074 -0.349546 20 1 0 -3.444518 -0.199479 0.371897 21 1 0 -1.995043 -0.315201 1.533862 22 1 0 2.817871 -0.884239 -1.580919 23 1 0 2.577612 1.626947 -1.204931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8923249 1.0200074 0.9636612 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.7370918473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999508 0.027396 0.009662 0.011869 Ang= 3.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.121475253094E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0003 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 0.008953341 0.005452588 -0.006781935 2 6 -0.012101682 -0.017785510 0.009638453 3 6 -0.015246721 0.009741625 0.010072166 4 6 0.009874431 -0.004475818 -0.007029733 5 1 0.000455783 -0.000938661 0.000318345 6 1 0.000182597 0.000396324 -0.000071871 7 1 0.000505426 0.001194166 0.000324418 8 1 0.000342706 -0.000700992 -0.000178401 9 6 0.002093306 0.019492083 -0.002433814 10 6 0.004185223 -0.017748395 -0.001852449 11 1 0.008227400 -0.001546112 -0.004519088 12 1 0.005997246 0.000669176 -0.003155403 13 6 0.013358362 0.001426334 -0.009666614 14 1 -0.012004436 0.007425477 0.007990830 15 6 -0.002252824 -0.001788655 -0.002032037 16 1 -0.010229023 -0.005053155 0.007040968 17 6 0.000521776 0.000141187 0.003525353 18 8 -0.003840698 0.001704518 0.002919534 19 8 -0.005267638 0.002424606 0.005914349 20 1 -0.000232159 -0.000089500 -0.000757475 21 1 0.000591090 0.000090397 0.000312166 22 1 0.003141335 -0.001334425 -0.004965418 23 1 0.002745157 0.001302743 -0.004612344 ------------------------------------------------------------------- Cartesian Forces: Max 0.019492083 RMS 0.006679831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013096682 RMS 0.003248334 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 --- -0.12143 -0.00136 0.00177 0.00210 0.00457 Eigenvalues --- 0.00969 0.01255 0.01275 0.01442 0.01778 Eigenvalues --- 0.02147 0.02403 0.02530 0.02738 0.02822 Eigenvalues --- 0.02953 0.03062 0.03075 0.03306 0.03417 Eigenvalues --- 0.03558 0.03774 0.04220 0.04391 0.05123 Eigenvalues --- 0.05724 0.05948 0.05999 0.06409 0.06852 Eigenvalues --- 0.07218 0.08560 0.08606 0.08880 0.08931 Eigenvalues --- 0.09024 0.09566 0.11006 0.14095 0.18812 Eigenvalues --- 0.21942 0.22610 0.23260 0.24022 0.25061 Eigenvalues --- 0.25109 0.25219 0.25251 0.25393 0.25601 Eigenvalues --- 0.26154 0.26890 0.27387 0.28371 0.29627 Eigenvalues --- 0.29730 0.30112 0.31354 0.33244 0.37522 Eigenvalues --- 0.39918 0.47775 0.50853 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R9 1 -0.66435 -0.59451 -0.14677 0.13575 0.13022 R5 D20 D44 D69 D67 1 0.12668 0.09147 -0.09007 0.08335 -0.07739 RFO step: Lambda0=5.909922399D-04 Lambda=-2.35065465D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.04188645 RMS(Int)= 0.00226957 Iteration 2 RMS(Cart)= 0.00357869 RMS(Int)= 0.00048634 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00048634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86042 -0.00208 0.00000 -0.00860 -0.00803 2.85239 R2 2.91736 -0.00018 0.00000 0.00023 0.00049 2.91785 R3 2.09530 0.00023 0.00000 0.00117 0.00117 2.09647 R4 2.08968 0.00000 0.00000 0.00106 0.00106 2.09074 R5 2.61539 0.00442 0.00000 -0.00509 -0.00453 2.61086 R6 2.06771 -0.00002 0.00000 -0.00692 -0.00692 2.06079 R7 4.09169 -0.01217 0.00000 0.13636 0.13636 4.22805 R8 2.85516 -0.00184 0.00000 -0.00118 -0.00156 2.85361 R9 2.61029 0.00329 0.00000 0.00483 0.00471 2.61500 R10 2.06296 -0.00072 0.00000 -0.00082 -0.00082 2.06214 R11 4.38443 -0.01310 0.00000 -0.22649 -0.22692 4.15751 R12 2.09608 0.00024 0.00000 0.00050 0.00050 2.09658 R13 2.08990 -0.00001 0.00000 0.00060 0.00060 2.09050 R14 2.70633 -0.00917 0.00000 -0.01063 -0.01015 2.69619 R15 2.04368 -0.00001 0.00000 0.00213 0.00213 2.04581 R16 2.04596 -0.00014 0.00000 0.00031 0.00031 2.04628 R17 2.03483 -0.00033 0.00000 -0.00036 -0.00036 2.03446 R18 2.63066 0.00464 0.00000 -0.00202 -0.00258 2.62808 R19 2.66559 -0.00039 0.00000 0.00761 0.00759 2.67318 R20 2.03768 -0.00068 0.00000 -0.00703 -0.00703 2.03065 R21 2.66661 -0.00080 0.00000 -0.00834 -0.00821 2.65840 R22 2.74663 0.00223 0.00000 0.00366 0.00354 2.75017 R23 2.74240 0.00147 0.00000 -0.00142 -0.00158 2.74083 R24 2.07151 -0.00005 0.00000 0.00010 0.00010 2.07161 R25 2.07683 0.00017 0.00000 0.00004 0.00004 2.07687 A1 1.95069 0.00055 0.00000 0.00355 0.00460 1.95529 A2 1.87390 -0.00043 0.00000 0.00057 0.00042 1.87433 A3 1.92894 0.00003 0.00000 -0.00017 -0.00067 1.92827 A4 1.90830 -0.00051 0.00000 0.00071 0.00024 1.90854 A5 1.93869 0.00037 0.00000 -0.00302 -0.00317 1.93552 A6 1.85979 -0.00008 0.00000 -0.00175 -0.00159 1.85820 A7 2.05501 0.00283 0.00000 0.01848 0.01580 2.07081 A8 1.97125 0.00057 0.00000 0.01883 0.01768 1.98893 A9 1.80078 -0.00392 0.00000 -0.04367 -0.04346 1.75732 A10 2.06377 0.00251 0.00000 0.02251 0.02134 2.08512 A11 1.79252 -0.00503 0.00000 -0.05535 -0.05509 1.73744 A12 1.70411 -0.00019 0.00000 0.00759 0.00799 1.71210 A13 2.06056 0.00227 0.00000 0.00490 0.00393 2.06449 A14 1.98370 0.00078 0.00000 0.00419 0.00438 1.98808 A15 1.72232 -0.00273 0.00000 0.01272 0.01302 1.73534 A16 2.07135 0.00248 0.00000 0.00702 0.00720 2.07856 A17 1.70863 -0.00337 0.00000 0.01319 0.01330 1.72194 A18 1.82804 -0.00309 0.00000 -0.05288 -0.05312 1.77492 A19 1.95253 0.00090 0.00000 0.00374 0.00377 1.95630 A20 1.90546 -0.00090 0.00000 -0.00118 -0.00128 1.90419 A21 1.93909 0.00052 0.00000 0.00019 0.00027 1.93936 A22 1.87514 -0.00025 0.00000 -0.00011 -0.00028 1.87487 A23 1.92770 -0.00037 0.00000 -0.00219 -0.00206 1.92564 A24 1.86032 0.00000 0.00000 -0.00068 -0.00067 1.85965 A25 2.03102 0.00118 0.00000 0.00679 0.00764 2.03866 A26 2.13434 0.00046 0.00000 -0.00183 -0.00237 2.13197 A27 2.11502 -0.00170 0.00000 -0.00629 -0.00676 2.10827 A28 2.03714 0.00223 0.00000 0.00470 0.00490 2.04204 A29 2.13110 0.00004 0.00000 -0.00277 -0.00289 2.12821 A30 2.11274 -0.00233 0.00000 -0.00280 -0.00295 2.10979 A31 1.68758 -0.00585 0.00000 -0.04710 -0.04696 1.64061 A32 1.90127 -0.00175 0.00000 0.02992 0.02924 1.93051 A33 1.83680 -0.00260 0.00000 -0.01930 -0.01917 1.81763 A34 2.19549 0.00511 0.00000 0.02010 0.02034 2.21583 A35 1.90794 0.00100 0.00000 0.00667 0.00572 1.91366 A36 1.89596 0.00168 0.00000 -0.00092 -0.00052 1.89544 A37 1.81391 0.00299 0.00000 -0.01299 -0.01312 1.80078 A38 1.72745 -0.00657 0.00000 -0.05829 -0.05715 1.67030 A39 1.81800 -0.00198 0.00000 -0.00591 -0.00572 1.81229 A40 2.21310 0.00349 0.00000 0.03807 0.03654 2.24964 A41 1.91975 -0.00202 0.00000 0.00259 0.00218 1.92193 A42 1.91652 0.00239 0.00000 0.01572 0.01407 1.93059 A43 1.85703 0.00019 0.00000 0.00006 -0.00012 1.85691 A44 1.89706 0.00048 0.00000 -0.00113 -0.00105 1.89601 A45 1.89016 -0.00059 0.00000 -0.00200 -0.00200 1.88816 A46 1.89075 0.00001 0.00000 0.00083 0.00091 1.89166 A47 1.89790 -0.00015 0.00000 0.00212 0.00213 1.90003 A48 2.02403 0.00008 0.00000 0.00012 0.00011 2.02414 A49 1.85591 0.00131 0.00000 0.00282 0.00304 1.85895 A50 1.86852 -0.00069 0.00000 -0.00040 -0.00058 1.86794 D1 -0.71867 0.00700 0.00000 0.03954 0.03994 -0.67873 D2 3.06087 -0.00240 0.00000 -0.05494 -0.05502 3.00585 D3 1.24013 -0.00043 0.00000 -0.04849 -0.04815 1.19198 D4 1.37395 0.00642 0.00000 0.04288 0.04323 1.41718 D5 -1.12969 -0.00298 0.00000 -0.05161 -0.05173 -1.18142 D6 -2.95043 -0.00101 0.00000 -0.04516 -0.04486 -2.99529 D7 -2.88741 0.00610 0.00000 0.04102 0.04122 -2.84620 D8 0.89213 -0.00331 0.00000 -0.05346 -0.05374 0.83839 D9 -0.92861 -0.00134 0.00000 -0.04701 -0.04687 -0.97548 D10 0.00375 -0.00025 0.00000 -0.01218 -0.01183 -0.00809 D11 2.07688 -0.00058 0.00000 -0.01078 -0.01068 2.06620 D12 -2.15955 -0.00083 0.00000 -0.01222 -0.01212 -2.17168 D13 -2.06855 0.00027 0.00000 -0.01555 -0.01537 -2.08392 D14 0.00458 -0.00006 0.00000 -0.01415 -0.01422 -0.00964 D15 2.05133 -0.00031 0.00000 -0.01558 -0.01566 2.03567 D16 2.16702 0.00046 0.00000 -0.01204 -0.01169 2.15533 D17 -2.04303 0.00013 0.00000 -0.01064 -0.01053 -2.05357 D18 0.00372 -0.00011 0.00000 -0.01207 -0.01198 -0.00826 D19 0.75681 -0.00688 0.00000 -0.04177 -0.04222 0.71460 D20 -2.46439 -0.00798 0.00000 -0.06092 -0.06134 -2.52573 D21 -3.05679 0.00232 0.00000 0.05633 0.05656 -3.00023 D22 0.00520 0.00123 0.00000 0.03718 0.03743 0.04263 D23 -1.20660 -0.00007 0.00000 0.03967 0.03923 -1.16737 D24 1.85539 -0.00116 0.00000 0.02052 0.02010 1.87549 D25 -1.10379 0.00024 0.00000 0.01322 0.01242 -1.09137 D26 2.88243 -0.00184 0.00000 0.00381 0.00243 2.88486 D27 0.90698 -0.00159 0.00000 0.00862 0.00754 0.91452 D28 1.04087 -0.00040 0.00000 -0.00810 -0.00697 1.03391 D29 -1.25610 -0.00248 0.00000 -0.01751 -0.01696 -1.27306 D30 3.05164 -0.00223 0.00000 -0.01270 -0.01185 3.03979 D31 -3.12502 0.00073 0.00000 0.00225 0.00254 -3.12247 D32 0.86120 -0.00135 0.00000 -0.00716 -0.00744 0.85375 D33 -1.11425 -0.00110 0.00000 -0.00236 -0.00234 -1.11659 D34 0.70628 -0.00676 0.00000 -0.01713 -0.01720 0.68907 D35 -1.38474 -0.00603 0.00000 -0.01783 -0.01769 -1.40243 D36 2.87596 -0.00570 0.00000 -0.01580 -0.01565 2.86031 D37 -3.03186 0.00282 0.00000 0.01078 0.01054 -3.02132 D38 1.16032 0.00355 0.00000 0.01009 0.01005 1.17037 D39 -0.86218 0.00388 0.00000 0.01212 0.01209 -0.85008 D40 -1.10576 -0.00187 0.00000 -0.04143 -0.04176 -1.14752 D41 3.08641 -0.00114 0.00000 -0.04212 -0.04225 3.04416 D42 1.06392 -0.00081 0.00000 -0.04009 -0.04020 1.02371 D43 -0.73430 0.00681 0.00000 0.01620 0.01619 -0.71811 D44 2.47803 0.00787 0.00000 0.03024 0.02995 2.50797 D45 3.03406 -0.00268 0.00000 -0.01211 -0.01196 3.02209 D46 -0.03680 -0.00162 0.00000 0.00192 0.00180 -0.03501 D47 1.08571 0.00228 0.00000 0.04014 0.04050 1.12620 D48 -1.98515 0.00334 0.00000 0.05417 0.05426 -1.93090 D49 -2.88430 0.00271 0.00000 0.01926 0.01857 -2.86572 D50 1.10355 0.00092 0.00000 0.00878 0.00863 1.11218 D51 -0.92677 0.00115 0.00000 0.00566 0.00564 -0.92112 D52 1.30264 0.00189 0.00000 0.00760 0.00745 1.31009 D53 -0.99270 0.00010 0.00000 -0.00288 -0.00249 -0.99519 D54 -3.02302 0.00034 0.00000 -0.00600 -0.00548 -3.02850 D55 -0.83561 0.00158 0.00000 0.01226 0.01184 -0.82378 D56 -3.13095 -0.00021 0.00000 0.00178 0.00189 -3.12906 D57 1.12192 0.00002 0.00000 -0.00134 -0.00109 1.12082 D58 -0.01429 0.00019 0.00000 0.01577 0.01538 0.00109 D59 3.05737 -0.00075 0.00000 0.00190 0.00177 3.05914 D60 -3.07722 0.00117 0.00000 0.03448 0.03403 -3.04319 D61 -0.00557 0.00022 0.00000 0.02061 0.02042 0.01485 D62 -0.01348 -0.00032 0.00000 -0.00276 -0.00274 -0.01622 D63 1.95393 -0.00462 0.00000 -0.07280 -0.07366 1.88027 D64 -1.95096 0.00131 0.00000 0.00922 0.00920 -1.94175 D65 -1.99493 0.00607 0.00000 0.02191 0.02219 -1.97274 D66 -0.02752 0.00177 0.00000 -0.04813 -0.04872 -0.07625 D67 2.35078 0.00770 0.00000 0.03389 0.03414 2.38491 D68 1.97861 -0.00342 0.00000 -0.01036 -0.01034 1.96827 D69 -2.33717 -0.00772 0.00000 -0.08040 -0.08125 -2.41842 D70 0.04113 -0.00179 0.00000 0.00162 0.00161 0.04274 D71 1.86863 -0.00016 0.00000 0.03338 0.03284 1.90146 D72 -2.61839 -0.00745 0.00000 -0.02508 -0.02543 -2.64382 D73 -0.16533 0.00241 0.00000 0.00911 0.00918 -0.15615 D74 -1.83526 -0.00111 0.00000 0.00490 0.00506 -1.83020 D75 0.09954 0.00050 0.00000 -0.01172 -0.01175 0.08778 D76 2.61211 0.00628 0.00000 0.06726 0.06672 2.67883 D77 -0.19675 0.00086 0.00000 0.01669 0.01677 -0.17999 D78 -2.22951 0.00051 0.00000 0.01625 0.01630 -2.21322 D79 1.84091 0.00049 0.00000 0.01820 0.01819 1.85910 D80 0.22289 -0.00221 0.00000 -0.01648 -0.01657 0.20632 D81 2.25987 -0.00154 0.00000 -0.01735 -0.01741 2.24246 D82 -1.80959 -0.00154 0.00000 -0.01523 -0.01523 -1.82482 Item Value Threshold Converged? Maximum Force 0.013097 0.000450 NO RMS Force 0.003248 0.000300 NO Maximum Displacement 0.178586 0.001800 NO RMS Displacement 0.044902 0.001200 NO Predicted change in Energy=-8.160779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517256 -0.804852 1.353248 2 6 0 -0.918616 -1.375496 0.014730 3 6 0 -0.859782 1.301801 -0.011520 4 6 0 -0.489600 0.738902 1.339925 5 1 0 -1.261598 -1.152764 2.098694 6 1 0 0.460101 -1.214322 1.671312 7 1 0 -1.229144 1.121620 2.073076 8 1 0 0.497772 1.122597 1.658752 9 6 0 -1.908763 -0.737488 -0.707345 10 6 0 -1.877763 0.688873 -0.720695 11 1 0 -0.735358 2.383123 -0.089375 12 1 0 -0.819740 -2.459465 -0.052141 13 6 0 0.849926 0.570359 -1.187172 14 1 0 0.665460 1.237995 -2.011358 15 6 0 0.860191 -0.819849 -1.223414 16 1 0 0.628691 -1.475156 -2.042978 17 6 0 2.586435 -0.163308 0.136599 18 8 0 1.951183 -1.315070 -0.486201 19 8 0 1.981799 1.011199 -0.462199 20 1 0 3.652683 -0.171152 -0.117989 21 1 0 2.347549 -0.178216 1.209252 22 1 0 -2.575087 1.254307 -1.326146 23 1 0 -2.621692 -1.282072 -1.313295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509422 0.000000 3 C 2.533358 2.678073 0.000000 4 C 1.544059 2.531971 1.510064 0.000000 5 H 1.109404 2.123712 3.261802 2.179475 0.000000 6 H 1.106371 2.161273 3.302256 2.197006 1.775018 7 H 2.176288 3.250969 2.124720 1.109463 2.274759 8 H 2.199698 3.308992 2.159832 1.106244 2.909673 9 C 2.487343 1.381607 2.396505 2.895698 2.909491 10 C 2.895416 2.392161 1.383798 2.485086 3.423484 11 H 3.505982 3.764524 1.091237 2.192432 4.191309 12 H 2.191885 1.090522 3.761699 3.503769 2.555152 13 C 3.195954 2.891135 2.200061 2.865127 4.269028 14 H 4.110062 3.666697 2.515906 3.579714 5.130478 15 C 2.921775 2.237386 2.988042 3.289733 3.955909 16 H 3.646486 2.576481 3.748849 4.194838 4.564053 17 C 3.394807 3.710746 3.747652 3.424028 4.431275 18 O 3.120430 2.913816 3.869736 3.675725 4.126740 19 O 3.583178 3.786314 2.891737 3.070766 4.664818 20 H 4.467046 4.729147 4.747975 4.484665 5.479726 21 H 2.936072 3.678069 3.737340 2.984560 3.842758 22 H 3.956508 3.384924 2.161658 3.423862 4.387343 23 H 3.430283 2.161677 3.387528 3.958501 3.675357 6 7 8 9 10 6 H 0.000000 7 H 2.910599 0.000000 8 H 2.337256 1.775923 0.000000 9 C 3.390708 3.413050 3.853536 0.000000 10 C 3.848306 2.900541 3.390140 1.426760 0.000000 11 H 4.179803 2.551747 2.483039 3.390720 2.138724 12 H 2.481666 4.184296 4.182602 2.140203 3.387980 13 C 3.392342 3.905847 2.920319 3.090479 2.769825 14 H 4.429232 4.503961 3.675750 3.497086 2.904363 15 C 2.948749 4.359067 3.494470 2.817838 3.166284 16 H 3.727253 5.209290 4.524187 2.960868 3.565636 17 C 2.825115 4.467619 2.886696 4.609635 4.624957 18 O 2.624565 4.754138 3.557449 3.909180 4.328001 19 O 3.438078 4.092672 2.590980 4.272525 3.881614 20 H 3.805573 5.504930 3.845004 5.621188 5.629274 21 H 2.202153 3.902371 2.305611 4.701311 4.725442 22 H 4.928615 3.658398 4.285956 2.189555 1.082842 23 H 4.290678 4.380004 4.934222 1.082596 2.188430 11 12 13 14 15 11 H 0.000000 12 H 4.843466 0.000000 13 C 2.646582 3.640867 0.000000 14 H 2.639626 4.440221 1.076591 0.000000 15 C 3.753778 2.623430 1.390718 2.212125 0.000000 16 H 4.534701 2.651461 2.228336 2.713585 1.074573 17 C 4.191620 4.112176 2.303497 3.204296 2.293600 18 O 4.588202 3.029201 2.293244 3.239958 1.406766 19 O 3.066613 4.479093 1.414589 2.045502 2.278198 20 H 5.077405 5.024269 3.090054 3.807104 3.072586 21 H 4.213218 4.102064 2.923368 3.899667 2.922634 22 H 2.487655 4.300748 3.495399 3.312239 4.014201 23 H 4.299987 2.494753 3.936946 4.200405 3.513579 16 17 18 19 20 16 H 0.000000 17 C 3.210026 0.000000 18 O 2.048943 1.455329 0.000000 19 O 3.242179 1.450382 2.326594 0.000000 20 H 3.814517 1.096249 2.083082 2.075641 0.000000 21 H 3.900452 1.099032 2.079448 2.083801 1.861449 22 H 4.269428 5.548924 5.272032 4.644428 6.502053 23 H 3.336871 5.520726 4.647188 5.213020 6.483107 21 22 23 21 H 0.000000 22 H 5.719502 0.000000 23 H 5.681117 2.536840 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 0.817602 0.644117 1.484102 2 6 0 1.066801 1.338418 0.167212 3 6 0 1.141299 -1.327818 -0.073010 4 6 0 0.866957 -0.893038 1.346848 5 1 0 1.607804 0.975842 2.188599 6 1 0 -0.146409 0.970851 1.917674 7 1 0 1.688223 -1.287879 1.979723 8 1 0 -0.066836 -1.356423 1.717092 9 6 0 2.018526 0.816088 -0.687322 10 6 0 2.058616 -0.604409 -0.814702 11 1 0 1.065182 -2.405288 -0.228133 12 1 0 0.907589 2.416813 0.198096 13 6 0 -0.702586 -0.607663 -1.033079 14 1 0 -0.559943 -1.198039 -1.921987 15 6 0 -0.786378 0.778294 -0.954343 16 1 0 -0.663438 1.507075 -1.734388 17 6 0 -2.347033 -0.079506 0.491042 18 8 0 -1.829814 1.151523 -0.087780 19 8 0 -1.740453 -1.167562 -0.251794 20 1 0 -3.430972 -0.113513 0.330796 21 1 0 -2.013109 -0.133587 1.536720 22 1 0 2.725981 -1.080367 -1.522258 23 1 0 2.645233 1.445934 -1.305825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8905989 1.0421657 0.9817223 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.0377017993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999198 0.036887 0.005885 0.014429 Ang= 4.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.440740057945E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0001 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 0.007708313 0.004197881 -0.005495642 2 6 -0.010376444 -0.012598231 0.007199579 3 6 -0.010530488 0.008345236 0.007095471 4 6 0.006924742 -0.004245294 -0.004424785 5 1 0.000471028 -0.000724937 0.000368209 6 1 0.000139578 0.000278128 -0.000101328 7 1 0.000578085 0.001015917 0.000404560 8 1 0.000278980 -0.000618333 -0.000026952 9 6 0.002553769 0.014255405 -0.002177778 10 6 0.000704294 -0.013556971 -0.000917718 11 1 0.005957273 -0.001048001 -0.003155355 12 1 0.004575468 0.000298172 -0.002440715 13 6 0.009843908 0.003803394 -0.007905347 14 1 -0.008498394 0.005016573 0.005800604 15 6 -0.001304610 -0.002036642 -0.002094940 16 1 -0.008471283 -0.004205775 0.006075744 17 6 0.000221278 -0.000346697 0.002626215 18 8 -0.002662047 0.001137249 0.003007385 19 8 -0.003658708 0.001431088 0.004631189 20 1 -0.000209682 -0.000122028 -0.000750778 21 1 0.000624711 0.000148628 0.000209562 22 1 0.002686302 -0.001227109 -0.004164759 23 1 0.002443928 0.000802346 -0.003762421 ------------------------------------------------------------------- Cartesian Forces: Max 0.014255405 RMS 0.005063088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009830468 RMS 0.002476474 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 --- -0.12081 0.00151 0.00180 0.00300 0.00458 Eigenvalues --- 0.00968 0.01251 0.01292 0.01437 0.01778 Eigenvalues --- 0.02147 0.02380 0.02581 0.02739 0.02824 Eigenvalues --- 0.02957 0.03057 0.03072 0.03344 0.03432 Eigenvalues --- 0.03604 0.03815 0.04163 0.04402 0.05135 Eigenvalues --- 0.05724 0.05944 0.05993 0.06405 0.06803 Eigenvalues --- 0.07210 0.08556 0.08596 0.08867 0.08912 Eigenvalues --- 0.09024 0.09539 0.10956 0.14062 0.18772 Eigenvalues --- 0.21938 0.22607 0.23246 0.24018 0.25059 Eigenvalues --- 0.25110 0.25218 0.25251 0.25394 0.25595 Eigenvalues --- 0.26148 0.26888 0.27379 0.28360 0.29622 Eigenvalues --- 0.29727 0.30113 0.31368 0.33241 0.37511 Eigenvalues --- 0.39933 0.47732 0.50926 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R9 1 0.65530 0.60817 0.14783 -0.13553 -0.12895 R5 D20 D44 D69 D67 1 -0.12574 -0.09086 0.08943 -0.08290 0.07646 RFO step: Lambda0=3.917140807D-04 Lambda=-1.54223911D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06180847 RMS(Int)= 0.00224091 Iteration 2 RMS(Cart)= 0.00201501 RMS(Int)= 0.00121839 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00121839 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85239 -0.00106 0.00000 -0.00370 -0.00354 2.84885 R2 2.91785 -0.00027 0.00000 -0.00444 -0.00451 2.91334 R3 2.09647 0.00016 0.00000 0.00232 0.00232 2.09879 R4 2.09074 -0.00001 0.00000 0.00240 0.00240 2.09314 R5 2.61086 0.00339 0.00000 0.00031 0.00123 2.61209 R6 2.06079 0.00027 0.00000 -0.00294 -0.00294 2.05785 R7 4.22805 -0.00983 0.00000 -0.06982 -0.06942 4.15863 R8 2.85361 -0.00042 0.00000 -0.00330 -0.00352 2.85009 R9 2.61500 0.00384 0.00000 -0.00140 -0.00184 2.61316 R10 2.06214 -0.00013 0.00000 -0.00420 -0.00420 2.05794 R11 4.15751 -0.00903 0.00000 -0.06989 -0.07057 4.08695 R12 2.09658 0.00023 0.00000 0.00245 0.00245 2.09903 R13 2.09050 0.00003 0.00000 0.00225 0.00225 2.09274 R14 2.69619 -0.00653 0.00000 -0.01627 -0.01576 2.68043 R15 2.04581 0.00009 0.00000 0.00400 0.00400 2.04981 R16 2.04628 -0.00004 0.00000 0.00308 0.00308 2.04936 R17 2.03446 0.00013 0.00000 -0.00847 -0.00847 2.02599 R18 2.62808 0.00451 0.00000 0.00067 0.00108 2.62915 R19 2.67318 0.00005 0.00000 -0.00354 -0.00313 2.67005 R20 2.03065 -0.00024 0.00000 -0.00626 -0.00626 2.02438 R21 2.65840 -0.00012 0.00000 0.00886 0.00902 2.66743 R22 2.75017 0.00138 0.00000 -0.00368 -0.00441 2.74577 R23 2.74083 0.00135 0.00000 0.00417 0.00352 2.74435 R24 2.07161 -0.00003 0.00000 0.00119 0.00119 2.07280 R25 2.07687 0.00007 0.00000 -0.00049 -0.00049 2.07638 A1 1.95529 0.00071 0.00000 0.01686 0.01683 1.97212 A2 1.87433 -0.00035 0.00000 0.00008 0.00022 1.87455 A3 1.92827 -0.00009 0.00000 -0.00713 -0.00731 1.92097 A4 1.90854 -0.00055 0.00000 -0.00222 -0.00251 1.90603 A5 1.93552 0.00026 0.00000 -0.00306 -0.00280 1.93271 A6 1.85820 -0.00006 0.00000 -0.00556 -0.00559 1.85261 A7 2.07081 0.00194 0.00000 0.02126 0.01642 2.08724 A8 1.98893 0.00022 0.00000 0.01428 0.01233 2.00125 A9 1.75732 -0.00308 0.00000 -0.06376 -0.06322 1.69409 A10 2.08512 0.00165 0.00000 0.03165 0.02982 2.11493 A11 1.73744 -0.00368 0.00000 -0.06325 -0.06278 1.67466 A12 1.71210 -0.00014 0.00000 0.00555 0.00611 1.71821 A13 2.06449 0.00144 0.00000 0.02359 0.02063 2.08512 A14 1.98808 0.00054 0.00000 0.01299 0.01005 1.99812 A15 1.73534 -0.00205 0.00000 -0.03700 -0.03656 1.69878 A16 2.07856 0.00190 0.00000 0.03159 0.02945 2.10801 A17 1.72194 -0.00242 0.00000 -0.03378 -0.03312 1.68881 A18 1.77492 -0.00230 0.00000 -0.04855 -0.04795 1.72697 A19 1.95630 0.00058 0.00000 0.01495 0.01452 1.97081 A20 1.90419 -0.00064 0.00000 0.00087 0.00099 1.90518 A21 1.93936 0.00037 0.00000 -0.00498 -0.00489 1.93447 A22 1.87487 -0.00003 0.00000 -0.00286 -0.00296 1.87191 A23 1.92564 -0.00024 0.00000 -0.00271 -0.00240 1.92324 A24 1.85965 -0.00010 0.00000 -0.00625 -0.00633 1.85332 A25 2.03866 0.00118 0.00000 0.02314 0.02346 2.06211 A26 2.13197 0.00010 0.00000 -0.01016 -0.01086 2.12111 A27 2.10827 -0.00134 0.00000 -0.01720 -0.01783 2.09044 A28 2.04204 0.00133 0.00000 0.01712 0.01596 2.05801 A29 2.12821 0.00021 0.00000 -0.00714 -0.00719 2.12102 A30 2.10979 -0.00161 0.00000 -0.01407 -0.01415 2.09564 A31 1.64061 -0.00371 0.00000 -0.08276 -0.07909 1.56152 A32 1.93051 -0.00210 0.00000 -0.03720 -0.03686 1.89365 A33 1.81763 -0.00143 0.00000 -0.02060 -0.02082 1.79680 A34 2.21583 0.00380 0.00000 0.07587 0.07113 2.28696 A35 1.91366 0.00056 0.00000 0.02133 0.01608 1.92973 A36 1.89544 0.00100 0.00000 0.00896 0.00728 1.90273 A37 1.80078 0.00291 0.00000 0.06493 0.06502 1.86580 A38 1.67030 -0.00559 0.00000 -0.13668 -0.13656 1.53374 A39 1.81229 -0.00163 0.00000 -0.03295 -0.03285 1.77944 A40 2.24964 0.00265 0.00000 0.05997 0.06017 2.30981 A41 1.92193 -0.00167 0.00000 -0.00874 -0.00845 1.91348 A42 1.93059 0.00171 0.00000 0.01376 0.00761 1.93820 A43 1.85691 0.00035 0.00000 0.00078 -0.00009 1.85683 A44 1.89601 0.00018 0.00000 -0.00226 -0.00226 1.89374 A45 1.88816 -0.00035 0.00000 0.00440 0.00480 1.89295 A46 1.89166 -0.00003 0.00000 -0.00151 -0.00145 1.89021 A47 1.90003 -0.00018 0.00000 -0.00188 -0.00154 1.89849 A48 2.02414 0.00007 0.00000 0.00051 0.00050 2.02464 A49 1.85895 0.00110 0.00000 0.00734 0.00742 1.86637 A50 1.86794 -0.00043 0.00000 0.00243 0.00317 1.87111 D1 -0.67873 0.00546 0.00000 0.08893 0.08930 -0.58944 D2 3.00585 -0.00182 0.00000 -0.04070 -0.04045 2.96540 D3 1.19198 -0.00017 0.00000 -0.01918 -0.01895 1.17304 D4 1.41718 0.00498 0.00000 0.09630 0.09652 1.51370 D5 -1.18142 -0.00229 0.00000 -0.03333 -0.03323 -1.21465 D6 -2.99529 -0.00065 0.00000 -0.01181 -0.01173 -3.00702 D7 -2.84620 0.00467 0.00000 0.08596 0.08619 -2.76001 D8 0.83839 -0.00261 0.00000 -0.04367 -0.04356 0.79483 D9 -0.97548 -0.00096 0.00000 -0.02215 -0.02206 -0.99754 D10 -0.00809 -0.00031 0.00000 -0.00076 -0.00046 -0.00855 D11 2.06620 -0.00040 0.00000 0.00550 0.00559 2.07179 D12 -2.17168 -0.00070 0.00000 -0.00453 -0.00439 -2.17606 D13 -2.08392 0.00004 0.00000 -0.00994 -0.00970 -2.09363 D14 -0.00964 -0.00005 0.00000 -0.00368 -0.00365 -0.01329 D15 2.03567 -0.00035 0.00000 -0.01372 -0.01363 2.02204 D16 2.15533 0.00029 0.00000 0.00002 0.00026 2.15560 D17 -2.05357 0.00020 0.00000 0.00628 0.00631 -2.04725 D18 -0.00826 -0.00010 0.00000 -0.00376 -0.00366 -0.01192 D19 0.71460 -0.00550 0.00000 -0.09262 -0.09307 0.62153 D20 -2.52573 -0.00637 0.00000 -0.14202 -0.14263 -2.66836 D21 -3.00023 0.00174 0.00000 0.03859 0.03948 -2.96075 D22 0.04263 0.00088 0.00000 -0.01081 -0.01007 0.03256 D23 -1.16737 -0.00020 0.00000 0.01567 0.01532 -1.15204 D24 1.87549 -0.00107 0.00000 -0.03373 -0.03423 1.84126 D25 -1.09137 -0.00003 0.00000 0.00271 0.00111 -1.09025 D26 2.88486 -0.00164 0.00000 -0.02927 -0.02862 2.85624 D27 0.91452 -0.00136 0.00000 0.00556 0.00312 0.91764 D28 1.03391 -0.00013 0.00000 -0.01534 -0.01448 1.01943 D29 -1.27306 -0.00174 0.00000 -0.04732 -0.04421 -1.31727 D30 3.03979 -0.00146 0.00000 -0.01249 -0.01247 3.02732 D31 -3.12247 0.00056 0.00000 0.00227 0.00193 -3.12054 D32 0.85375 -0.00105 0.00000 -0.02971 -0.02780 0.82595 D33 -1.11659 -0.00077 0.00000 0.00512 0.00394 -1.11264 D34 0.68907 -0.00505 0.00000 -0.08256 -0.08285 0.60622 D35 -1.40243 -0.00459 0.00000 -0.09066 -0.09084 -1.49326 D36 2.86031 -0.00433 0.00000 -0.08019 -0.08042 2.77989 D37 -3.02132 0.00209 0.00000 0.04236 0.04230 -2.97902 D38 1.17037 0.00255 0.00000 0.03426 0.03431 1.20468 D39 -0.85008 0.00280 0.00000 0.04473 0.04472 -0.80536 D40 -1.14752 -0.00142 0.00000 -0.02792 -0.02767 -1.17520 D41 3.04416 -0.00096 0.00000 -0.03603 -0.03566 3.00850 D42 1.02371 -0.00070 0.00000 -0.02555 -0.02525 0.99846 D43 -0.71811 0.00507 0.00000 0.08398 0.08456 -0.63355 D44 2.50797 0.00617 0.00000 0.13935 0.13993 2.64790 D45 3.02209 -0.00199 0.00000 -0.04125 -0.04202 2.98007 D46 -0.03501 -0.00089 0.00000 0.01412 0.01334 -0.02166 D47 1.12620 0.00165 0.00000 0.02740 0.02735 1.15356 D48 -1.93090 0.00275 0.00000 0.08277 0.08272 -1.84817 D49 -2.86572 0.00178 0.00000 0.02403 0.02499 -2.84073 D50 1.11218 0.00042 0.00000 -0.00015 -0.00089 1.11129 D51 -0.92112 0.00102 0.00000 0.01809 0.01766 -0.90346 D52 1.31009 0.00151 0.00000 0.01905 0.02086 1.33095 D53 -0.99519 0.00016 0.00000 -0.00514 -0.00501 -1.00021 D54 -3.02850 0.00075 0.00000 0.01310 0.01354 -3.01496 D55 -0.82378 0.00103 0.00000 0.01193 0.01308 -0.81069 D56 -3.12906 -0.00033 0.00000 -0.01225 -0.01280 3.14133 D57 1.12082 0.00027 0.00000 0.00599 0.00576 1.12658 D58 0.00109 0.00031 0.00000 0.00399 0.00366 0.00475 D59 3.05914 -0.00068 0.00000 -0.05043 -0.05054 3.00860 D60 -3.04319 0.00108 0.00000 0.05229 0.05195 -2.99124 D61 0.01485 0.00008 0.00000 -0.00212 -0.00225 0.01260 D62 -0.01622 -0.00012 0.00000 0.00418 0.00442 -0.01180 D63 1.88027 -0.00379 0.00000 -0.09367 -0.09482 1.78545 D64 -1.94175 0.00097 0.00000 0.01387 0.01409 -1.92767 D65 -1.97274 0.00454 0.00000 0.10523 0.10822 -1.86451 D66 -0.07625 0.00087 0.00000 0.00738 0.00899 -0.06726 D67 2.38491 0.00563 0.00000 0.11491 0.11789 2.50281 D68 1.96827 -0.00239 0.00000 -0.03523 -0.03537 1.93290 D69 -2.41842 -0.00606 0.00000 -0.13308 -0.13461 -2.55303 D70 0.04274 -0.00130 0.00000 -0.02554 -0.02570 0.01704 D71 1.90146 -0.00085 0.00000 -0.00332 -0.00345 1.89801 D72 -2.64382 -0.00536 0.00000 -0.09659 -0.09438 -2.73820 D73 -0.15615 0.00184 0.00000 0.04599 0.04595 -0.11020 D74 -1.83020 -0.00159 0.00000 -0.05955 -0.05941 -1.88961 D75 0.08778 0.00028 0.00000 -0.00503 -0.00480 0.08298 D76 2.67883 0.00481 0.00000 0.10305 0.10302 2.78185 D77 -0.17999 0.00074 0.00000 0.03304 0.03272 -0.14726 D78 -2.21322 0.00051 0.00000 0.03552 0.03558 -2.17764 D79 1.85910 0.00054 0.00000 0.03345 0.03327 1.89237 D80 0.20632 -0.00168 0.00000 -0.04893 -0.04849 0.15783 D81 2.24246 -0.00131 0.00000 -0.05190 -0.05189 2.19057 D82 -1.82482 -0.00137 0.00000 -0.05355 -0.05328 -1.87810 Item Value Threshold Converged? Maximum Force 0.009830 0.000450 NO RMS Force 0.002476 0.000300 NO Maximum Displacement 0.282049 0.001800 NO RMS Displacement 0.062112 0.001200 NO Predicted change in Energy=-9.865097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476110 -0.818649 1.328717 2 6 0 -0.941486 -1.410396 0.022596 3 6 0 -0.861308 1.306138 -0.012668 4 6 0 -0.436753 0.722425 1.311609 5 1 0 -1.181424 -1.157412 2.116929 6 1 0 0.513893 -1.233223 1.602384 7 1 0 -1.134082 1.113467 2.082714 8 1 0 0.569186 1.093885 1.588216 9 6 0 -1.887149 -0.741223 -0.731437 10 6 0 -1.848461 0.676569 -0.748453 11 1 0 -0.692728 2.377760 -0.108382 12 1 0 -0.817137 -2.489278 -0.057405 13 6 0 0.816671 0.596242 -1.177910 14 1 0 0.575230 1.309099 -1.941425 15 6 0 0.791398 -0.794792 -1.186128 16 1 0 0.479437 -1.506453 -1.923564 17 6 0 2.532611 -0.146187 0.172548 18 8 0 1.870637 -1.293286 -0.425077 19 8 0 1.930993 1.032071 -0.426434 20 1 0 3.592944 -0.171459 -0.107095 21 1 0 2.318569 -0.143491 1.250271 22 1 0 -2.492856 1.229703 -1.422904 23 1 0 -2.554685 -1.269942 -1.403339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507546 0.000000 3 C 2.542127 2.717946 0.000000 4 C 1.541671 2.542683 1.508204 0.000000 5 H 1.110634 2.123159 3.272115 2.176433 0.000000 6 H 1.107642 2.155284 3.308765 2.193819 1.773303 7 H 2.175893 3.263597 2.121828 1.110758 2.271630 8 H 2.194941 3.317336 2.157358 1.107433 2.900433 9 C 2.498252 1.382258 2.400138 2.901715 2.963858 10 C 2.904077 2.402612 1.382825 2.497774 3.466820 11 H 3.511297 3.798574 1.089015 2.195913 4.205743 12 H 2.197416 1.088967 3.795937 3.511969 2.575713 13 C 3.155373 2.925565 2.162719 2.790108 4.233634 14 H 4.040601 3.681503 2.404944 3.456954 5.063571 15 C 2.816308 2.200652 2.919307 3.170015 3.864415 16 H 3.458827 2.411595 3.655105 4.034062 4.382451 17 C 3.292618 3.700008 3.696247 3.296828 4.312453 18 O 2.967877 2.849941 3.793496 3.521821 3.974334 19 O 3.507116 3.797158 2.836064 2.953456 4.577082 20 H 4.363211 4.702429 4.693886 4.364655 5.358449 21 H 2.876147 3.706777 3.715920 2.888837 3.745543 22 H 3.979249 3.386198 2.157905 3.458677 4.466384 23 H 3.462408 2.157644 3.381964 3.978204 3.780317 6 7 8 9 10 6 H 0.000000 7 H 2.907489 0.000000 8 H 2.327808 1.773706 0.000000 9 C 3.384345 3.453467 3.844736 0.000000 10 C 3.841153 2.952410 3.388095 1.418422 0.000000 11 H 4.173950 2.567905 2.473703 3.397483 2.153940 12 H 2.470671 4.202420 4.179595 2.157532 3.400554 13 C 3.341954 3.834661 2.821409 3.049392 2.700706 14 H 4.361852 4.376496 3.536202 3.425084 2.774446 15 C 2.836376 4.246676 3.363550 2.717394 3.053739 16 H 3.536687 5.051504 4.370631 2.758165 3.400821 17 C 2.702092 4.322048 2.719730 4.550333 4.551808 18 O 2.440279 4.594541 3.383151 3.810457 4.220970 19 O 3.354972 3.961961 2.432521 4.220877 3.809770 20 H 3.678344 5.365731 3.690296 5.544894 5.544310 21 H 2.137372 3.767454 2.169251 4.687485 4.693776 22 H 4.925333 3.761533 4.296672 2.174753 1.084474 23 H 4.295566 4.455481 4.929061 1.084712 2.171759 11 12 13 14 15 11 H 0.000000 12 H 4.868895 0.000000 13 C 2.568264 3.666783 0.000000 14 H 2.471800 4.462722 1.072107 0.000000 15 C 3.664595 2.594741 1.391289 2.245788 0.000000 16 H 4.444769 2.475803 2.256337 2.817238 1.071258 17 C 4.105123 4.094358 2.306379 3.227705 2.301849 18 O 4.488620 2.964744 2.290833 3.278688 1.411541 19 O 2.965796 4.481997 1.412931 2.051837 2.283252 20 H 4.986532 4.982325 3.073060 3.829284 3.066188 21 H 4.155785 4.128606 2.949401 3.916142 2.948302 22 H 2.507282 4.301562 3.378500 3.112606 3.865355 23 H 4.295291 2.513442 3.859987 4.091131 3.386624 16 17 18 19 20 16 H 0.000000 17 C 3.234120 0.000000 18 O 2.055807 1.452997 0.000000 19 O 3.285197 1.452245 2.326141 0.000000 20 H 3.843917 1.096879 2.079892 2.076666 0.000000 21 H 3.913222 1.098776 2.080736 2.084107 1.862056 22 H 4.070839 5.449206 5.138209 4.538991 6.382128 23 H 3.087469 5.443053 4.532219 5.135651 6.378107 21 22 23 21 H 0.000000 22 H 5.672859 0.000000 23 H 5.662079 2.500486 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 0.716313 0.763705 1.429692 2 6 0 1.101920 1.361724 0.100641 3 6 0 1.096272 -1.356130 0.079009 4 6 0 0.719367 -0.777933 1.420020 5 1 0 1.448759 1.125828 2.181953 6 1 0 -0.270689 1.151933 1.749030 7 1 0 1.463463 -1.145630 2.158195 8 1 0 -0.261389 -1.175855 1.745878 9 6 0 2.028803 0.715399 -0.695468 10 6 0 2.029075 -0.702987 -0.705522 11 1 0 0.953389 -2.432484 -0.004666 12 1 0 0.943714 2.436324 0.022826 13 6 0 -0.654752 -0.698917 -1.006965 14 1 0 -0.430238 -1.408536 -1.778618 15 6 0 -0.668876 0.692226 -1.021376 16 1 0 -0.412605 1.408645 -1.775472 17 6 0 -2.324250 0.002152 0.421553 18 8 0 -1.724013 1.164258 -0.211240 19 8 0 -1.719206 -1.161857 -0.201359 20 1 0 -3.397038 -0.003448 0.192991 21 1 0 -2.058909 0.010718 1.487775 22 1 0 2.655710 -1.241302 -1.408109 23 1 0 2.648362 1.259161 -1.400500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8930786 1.0892187 1.0169590 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.7980799835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998873 0.042165 0.018867 0.010933 Ang= 5.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.495447794810E-02 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9999 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 0.001953131 0.000566767 -0.001315836 2 6 -0.008399689 -0.001311917 0.004540538 3 6 -0.007529585 0.002487691 0.005146328 4 6 0.001397018 -0.001014633 -0.000974196 5 1 0.000468914 -0.000431882 0.000286829 6 1 0.000035585 -0.000016111 0.000265258 7 1 0.000584867 0.000418273 0.000418326 8 1 0.000020636 -0.000057435 0.000156362 9 6 0.001111612 0.001861510 -0.000427994 10 6 0.000101604 -0.002799001 0.000013857 11 1 0.001749557 0.000011820 -0.001377627 12 1 0.001114373 0.000319646 -0.001170008 13 6 0.007525732 -0.002375350 -0.005501969 14 1 -0.003575207 0.001970934 0.001535483 15 6 0.004969176 0.000137738 -0.002696844 16 1 -0.002829306 -0.001013323 0.001454650 17 6 0.000801117 0.000190996 0.000002491 18 8 -0.001586308 0.000570278 0.000569093 19 8 -0.000580335 0.000871385 0.002478349 20 1 -0.000124555 -0.000097617 -0.000512582 21 1 0.000615568 0.000141862 0.000243323 22 1 0.001194050 -0.000539926 -0.001709538 23 1 0.000982044 0.000108295 -0.001424291 ------------------------------------------------------------------- Cartesian Forces: Max 0.008399689 RMS 0.002371081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002780749 RMS 0.000778043 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12156 0.00144 0.00181 0.00291 0.00438 Eigenvalues --- 0.00968 0.01189 0.01285 0.01476 0.01774 Eigenvalues --- 0.02132 0.02401 0.02586 0.02683 0.02845 Eigenvalues --- 0.02943 0.03017 0.03052 0.03276 0.03490 Eigenvalues --- 0.03581 0.03789 0.04256 0.04329 0.05457 Eigenvalues --- 0.05727 0.05937 0.05969 0.06394 0.06644 Eigenvalues --- 0.07181 0.08518 0.08563 0.08814 0.08838 Eigenvalues --- 0.09021 0.09438 0.10784 0.13953 0.18611 Eigenvalues --- 0.21909 0.22595 0.23207 0.23999 0.25050 Eigenvalues --- 0.25111 0.25216 0.25250 0.25391 0.25568 Eigenvalues --- 0.26126 0.26873 0.27353 0.28334 0.29602 Eigenvalues --- 0.29707 0.30072 0.31309 0.33162 0.37450 Eigenvalues --- 0.39837 0.47598 0.50889 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R9 1 0.64170 0.59331 0.14878 -0.13806 -0.12720 R5 D20 D44 D69 D67 1 -0.12336 -0.10747 0.10617 -0.10202 0.09289 RFO step: Lambda0=2.811403120D-04 Lambda=-1.83900010D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06589653 RMS(Int)= 0.00246356 Iteration 2 RMS(Cart)= 0.00334566 RMS(Int)= 0.00033790 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00033789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84885 0.00030 0.00000 -0.00534 -0.00556 2.84329 R2 2.91334 0.00023 0.00000 -0.00214 -0.00240 2.91093 R3 2.09879 0.00004 0.00000 -0.00018 -0.00018 2.09861 R4 2.09314 0.00010 0.00000 0.00188 0.00188 2.09502 R5 2.61209 -0.00050 0.00000 0.01364 0.01382 2.62591 R6 2.05785 -0.00010 0.00000 0.00113 0.00113 2.05897 R7 4.15863 0.00278 0.00000 -0.10993 -0.10981 4.04882 R8 2.85009 0.00049 0.00000 -0.00228 -0.00226 2.84783 R9 2.61316 0.00086 0.00000 0.01368 0.01362 2.62678 R10 2.05794 0.00040 0.00000 -0.00055 -0.00055 2.05739 R11 4.08695 0.00276 0.00000 -0.02213 -0.02217 4.06478 R12 2.09903 0.00007 0.00000 -0.00019 -0.00019 2.09884 R13 2.09274 0.00004 0.00000 0.00169 0.00169 2.09444 R14 2.68043 -0.00177 0.00000 -0.02029 -0.02016 2.66027 R15 2.04981 0.00023 0.00000 0.00138 0.00138 2.05119 R16 2.04936 0.00008 0.00000 0.00153 0.00153 2.05089 R17 2.02599 0.00102 0.00000 0.00207 0.00207 2.02806 R18 2.62915 0.00050 0.00000 0.01294 0.01330 2.64246 R19 2.67005 0.00123 0.00000 -0.00454 -0.00462 2.66543 R20 2.02438 0.00050 0.00000 0.00477 0.00477 2.02915 R21 2.66743 -0.00045 0.00000 0.00231 0.00254 2.66996 R22 2.74577 0.00067 0.00000 -0.00164 -0.00172 2.74405 R23 2.74435 0.00003 0.00000 0.00144 0.00116 2.74550 R24 2.07280 0.00001 0.00000 0.00237 0.00237 2.07517 R25 2.07638 0.00012 0.00000 -0.00081 -0.00081 2.07558 A1 1.97212 -0.00012 0.00000 -0.00268 -0.00289 1.96923 A2 1.87455 0.00006 0.00000 0.00602 0.00612 1.88067 A3 1.92097 0.00013 0.00000 0.00109 0.00111 1.92207 A4 1.90603 -0.00004 0.00000 0.00623 0.00631 1.91234 A5 1.93271 0.00021 0.00000 -0.00291 -0.00287 1.92984 A6 1.85261 -0.00026 0.00000 -0.00772 -0.00775 1.84486 A7 2.08724 0.00107 0.00000 0.01108 0.01126 2.09850 A8 2.00125 -0.00009 0.00000 0.00514 0.00506 2.00631 A9 1.69409 0.00004 0.00000 0.01870 0.01891 1.71301 A10 2.11493 -0.00022 0.00000 -0.00866 -0.00896 2.10598 A11 1.67466 -0.00117 0.00000 -0.03020 -0.03049 1.64416 A12 1.71821 -0.00062 0.00000 -0.00467 -0.00482 1.71339 A13 2.08512 0.00056 0.00000 0.00660 0.00680 2.09192 A14 1.99812 0.00011 0.00000 0.01315 0.01294 2.01107 A15 1.69878 0.00037 0.00000 0.02374 0.02386 1.72264 A16 2.10801 0.00020 0.00000 -0.00283 -0.00363 2.10438 A17 1.68881 -0.00118 0.00000 -0.04402 -0.04432 1.64449 A18 1.72697 -0.00107 0.00000 -0.01501 -0.01518 1.71179 A19 1.97081 -0.00029 0.00000 0.00256 0.00256 1.97338 A20 1.90518 -0.00008 0.00000 0.00638 0.00644 1.91162 A21 1.93447 0.00031 0.00000 -0.00613 -0.00626 1.92822 A22 1.87191 0.00032 0.00000 0.00710 0.00700 1.87891 A23 1.92324 0.00004 0.00000 -0.00126 -0.00122 1.92202 A24 1.85332 -0.00030 0.00000 -0.00878 -0.00876 1.84456 A25 2.06211 0.00013 0.00000 -0.00018 -0.00025 2.06187 A26 2.12111 -0.00001 0.00000 -0.00765 -0.00769 2.11342 A27 2.09044 -0.00016 0.00000 0.00542 0.00536 2.09580 A28 2.05801 0.00034 0.00000 0.00108 0.00069 2.05870 A29 2.12102 0.00015 0.00000 -0.00608 -0.00608 2.11495 A30 2.09564 -0.00055 0.00000 0.00131 0.00130 2.09693 A31 1.56152 -0.00144 0.00000 -0.04826 -0.04803 1.51349 A32 1.89365 -0.00077 0.00000 -0.02073 -0.02067 1.87297 A33 1.79680 0.00034 0.00000 0.02650 0.02654 1.82334 A34 2.28696 0.00105 0.00000 0.01245 0.01075 2.29771 A35 1.92973 -0.00008 0.00000 0.01103 0.01120 1.94094 A36 1.90273 0.00026 0.00000 0.00765 0.00748 1.91021 A37 1.86580 0.00007 0.00000 0.02627 0.02602 1.89182 A38 1.53374 -0.00161 0.00000 -0.05496 -0.05504 1.47870 A39 1.77944 0.00073 0.00000 0.03972 0.03992 1.81936 A40 2.30981 0.00073 0.00000 -0.00403 -0.00389 2.30592 A41 1.91348 -0.00049 0.00000 -0.00844 -0.00942 1.90406 A42 1.93820 0.00033 0.00000 0.01122 0.01202 1.95022 A43 1.85683 -0.00025 0.00000 0.00619 0.00487 1.86169 A44 1.89374 0.00013 0.00000 -0.00573 -0.00553 1.88822 A45 1.89295 0.00006 0.00000 0.00671 0.00709 1.90005 A46 1.89021 0.00014 0.00000 -0.00165 -0.00129 1.88892 A47 1.89849 -0.00005 0.00000 -0.00259 -0.00238 1.89611 A48 2.02464 -0.00006 0.00000 -0.00213 -0.00215 2.02249 A49 1.86637 0.00080 0.00000 0.00893 0.00799 1.87436 A50 1.87111 -0.00016 0.00000 0.00268 0.00100 1.87211 D1 -0.58944 0.00137 0.00000 0.01708 0.01707 -0.57236 D2 2.96540 -0.00042 0.00000 0.00078 0.00070 2.96611 D3 1.17304 0.00028 0.00000 -0.00448 -0.00463 1.16841 D4 1.51370 0.00129 0.00000 0.02729 0.02733 1.54103 D5 -1.21465 -0.00050 0.00000 0.01098 0.01097 -1.20369 D6 -3.00702 0.00019 0.00000 0.00572 0.00563 -3.00139 D7 -2.76001 0.00108 0.00000 0.02202 0.02210 -2.73791 D8 0.79483 -0.00071 0.00000 0.00571 0.00573 0.80056 D9 -0.99754 -0.00002 0.00000 0.00045 0.00040 -0.99714 D10 -0.00855 -0.00016 0.00000 -0.00469 -0.00464 -0.01318 D11 2.07179 0.00001 0.00000 0.01019 0.01030 2.08209 D12 -2.17606 -0.00023 0.00000 -0.00022 -0.00013 -2.17619 D13 -2.09363 -0.00013 0.00000 -0.01483 -0.01484 -2.10846 D14 -0.01329 0.00003 0.00000 0.00005 0.00009 -0.01320 D15 2.02204 -0.00020 0.00000 -0.01036 -0.01033 2.01171 D16 2.15560 0.00009 0.00000 -0.00748 -0.00751 2.14809 D17 -2.04725 0.00026 0.00000 0.00740 0.00742 -2.03983 D18 -0.01192 0.00002 0.00000 -0.00301 -0.00300 -0.01492 D19 0.62153 -0.00138 0.00000 -0.01343 -0.01343 0.60809 D20 -2.66836 -0.00169 0.00000 -0.03158 -0.03156 -2.69992 D21 -2.96075 0.00059 0.00000 0.00769 0.00762 -2.95313 D22 0.03256 0.00028 0.00000 -0.01046 -0.01051 0.02204 D23 -1.15204 -0.00096 0.00000 -0.01966 -0.01950 -1.17154 D24 1.84126 -0.00127 0.00000 -0.03780 -0.03763 1.80363 D25 -1.09025 -0.00031 0.00000 -0.00963 -0.00997 -1.10022 D26 2.85624 -0.00049 0.00000 0.00958 0.00942 2.86565 D27 0.91764 -0.00051 0.00000 0.00812 0.00861 0.92625 D28 1.01943 0.00055 0.00000 -0.00085 -0.00133 1.01810 D29 -1.31727 0.00037 0.00000 0.01836 0.01806 -1.29921 D30 3.02732 0.00035 0.00000 0.01690 0.01725 3.04458 D31 -3.12054 -0.00010 0.00000 -0.01820 -0.01848 -3.13902 D32 0.82595 -0.00028 0.00000 0.00101 0.00090 0.82685 D33 -1.11264 -0.00030 0.00000 -0.00045 0.00010 -1.11255 D34 0.60622 -0.00146 0.00000 -0.01252 -0.01247 0.59376 D35 -1.49326 -0.00140 0.00000 -0.02677 -0.02687 -1.52013 D36 2.77989 -0.00124 0.00000 -0.01965 -0.01972 2.76016 D37 -2.97902 0.00056 0.00000 0.02509 0.02527 -2.95375 D38 1.20468 0.00062 0.00000 0.01084 0.01087 1.21555 D39 -0.80536 0.00078 0.00000 0.01796 0.01802 -0.78734 D40 -1.17520 -0.00043 0.00000 0.02320 0.02355 -1.15165 D41 3.00850 -0.00037 0.00000 0.00896 0.00915 3.01765 D42 0.99846 -0.00022 0.00000 0.01608 0.01629 1.01476 D43 -0.63355 0.00133 0.00000 0.01774 0.01779 -0.61576 D44 2.64790 0.00184 0.00000 0.04767 0.04767 2.69558 D45 2.98007 -0.00081 0.00000 -0.02658 -0.02643 2.95364 D46 -0.02166 -0.00029 0.00000 0.00335 0.00345 -0.01821 D47 1.15356 0.00119 0.00000 0.02063 0.02049 1.17405 D48 -1.84817 0.00170 0.00000 0.05056 0.05038 -1.79780 D49 -2.84073 0.00044 0.00000 -0.04418 -0.04341 -2.88414 D50 1.11129 0.00017 0.00000 -0.02966 -0.02994 1.08135 D51 -0.90346 0.00003 0.00000 -0.04247 -0.04225 -0.94571 D52 1.33095 0.00004 0.00000 -0.04637 -0.04526 1.28570 D53 -1.00021 -0.00023 0.00000 -0.03185 -0.03179 -1.03199 D54 -3.01496 -0.00037 0.00000 -0.04465 -0.04410 -3.05906 D55 -0.81069 0.00041 0.00000 -0.02820 -0.02782 -0.83852 D56 3.14133 0.00014 0.00000 -0.01368 -0.01435 3.12698 D57 1.12658 0.00000 0.00000 -0.02649 -0.02666 1.09992 D58 0.00475 0.00009 0.00000 -0.00264 -0.00265 0.00210 D59 3.00860 -0.00036 0.00000 -0.03273 -0.03283 2.97576 D60 -2.99124 0.00038 0.00000 0.01632 0.01643 -2.97482 D61 0.01260 -0.00006 0.00000 -0.01377 -0.01375 -0.00115 D62 -0.01180 0.00012 0.00000 0.01877 0.01907 0.00727 D63 1.78545 -0.00177 0.00000 -0.03663 -0.03654 1.74891 D64 -1.92767 -0.00054 0.00000 -0.03608 -0.03591 -1.96358 D65 -1.86451 0.00235 0.00000 0.10232 0.10274 -1.76177 D66 -0.06726 0.00046 0.00000 0.04692 0.04713 -0.02014 D67 2.50281 0.00169 0.00000 0.04747 0.04776 2.55056 D68 1.93290 0.00026 0.00000 0.04310 0.04322 1.97612 D69 -2.55303 -0.00163 0.00000 -0.01230 -0.01240 -2.56543 D70 0.01704 -0.00040 0.00000 -0.01175 -0.01177 0.00527 D71 1.89801 0.00023 0.00000 0.05942 0.05951 1.95753 D72 -2.73820 -0.00124 0.00000 0.01967 0.02003 -2.71817 D73 -0.11020 0.00083 0.00000 0.06686 0.06673 -0.04347 D74 -1.88961 -0.00044 0.00000 -0.09322 -0.09314 -1.98275 D75 0.08298 -0.00019 0.00000 -0.04782 -0.04782 0.03516 D76 2.78185 0.00097 0.00000 -0.05121 -0.05128 2.73057 D77 -0.14726 0.00066 0.00000 0.08650 0.08663 -0.06064 D78 -2.17764 0.00056 0.00000 0.08805 0.08835 -2.08929 D79 1.89237 0.00051 0.00000 0.09006 0.09000 1.98237 D80 0.15783 -0.00100 0.00000 -0.09434 -0.09415 0.06368 D81 2.19057 -0.00091 0.00000 -0.09864 -0.09870 2.09187 D82 -1.87810 -0.00092 0.00000 -0.10415 -0.10383 -1.98193 Item Value Threshold Converged? Maximum Force 0.002781 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.393761 0.001800 NO RMS Displacement 0.066184 0.001200 NO Predicted change in Energy=-9.194040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524391 -0.823797 1.355861 2 6 0 -0.945004 -1.405648 0.033604 3 6 0 -0.866164 1.307776 0.013288 4 6 0 -0.489620 0.716186 1.347194 5 1 0 -1.244354 -1.175279 2.124893 6 1 0 0.460516 -1.233996 1.657150 7 1 0 -1.203126 1.107902 2.102860 8 1 0 0.508586 1.083265 1.659012 9 6 0 -1.856020 -0.730738 -0.769798 10 6 0 -1.816977 0.676437 -0.780157 11 1 0 -0.678955 2.375268 -0.090333 12 1 0 -0.818056 -2.484136 -0.055250 13 6 0 0.802546 0.594735 -1.141585 14 1 0 0.509105 1.305682 -1.890059 15 6 0 0.757570 -0.802685 -1.118858 16 1 0 0.405515 -1.523592 -1.832552 17 6 0 2.598878 -0.137129 0.105067 18 8 0 1.863298 -1.288846 -0.385882 19 8 0 1.937730 1.039632 -0.432435 20 1 0 3.615657 -0.178450 -0.307669 21 1 0 2.526939 -0.110485 1.200734 22 1 0 -2.402863 1.232609 -1.504904 23 1 0 -2.473419 -1.263146 -1.486418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504603 0.000000 3 C 2.542227 2.714646 0.000000 4 C 1.540400 2.536744 1.507007 0.000000 5 H 1.110538 2.125128 3.281382 2.179926 0.000000 6 H 1.108639 2.154264 3.304992 2.191356 1.768845 7 H 2.179484 3.265943 2.125983 1.110659 2.283660 8 H 2.189938 3.309012 2.156096 1.108329 2.896699 9 C 2.510044 1.389572 2.397620 2.905562 2.991820 10 C 2.912741 2.399505 1.390033 2.507804 3.492287 11 H 3.514170 3.792291 1.088726 2.203380 4.222947 12 H 2.198681 1.089563 3.792837 3.509526 2.578344 13 C 3.163895 2.904571 2.150989 2.806860 4.241772 14 H 4.017312 3.628529 2.348211 3.438715 5.034841 15 C 2.787132 2.142543 2.893495 3.153389 3.829941 16 H 3.394174 2.306589 3.611224 3.991072 4.301716 17 C 3.433775 3.764751 3.755355 3.436546 4.464066 18 O 2.991822 2.841860 3.788370 3.543999 3.996797 19 O 3.568251 3.808772 2.851734 3.027165 4.644504 20 H 4.508193 4.735199 4.732716 4.515777 5.525462 21 H 3.137434 3.885103 3.864536 3.131208 4.026227 22 H 3.992674 3.384193 2.161481 3.472989 4.507271 23 H 3.474232 2.160284 3.382607 3.985294 3.815742 6 7 8 9 10 6 H 0.000000 7 H 2.907035 0.000000 8 H 2.317761 1.768493 0.000000 9 C 3.392593 3.472612 3.844618 0.000000 10 C 3.844113 2.979054 3.394599 1.407755 0.000000 11 H 4.168799 2.586709 2.477849 3.390343 2.158003 12 H 2.475865 4.208141 4.174328 2.159248 3.393016 13 C 3.360679 3.848699 2.858044 2.993840 2.645602 14 H 4.362914 4.349051 3.556033 3.315992 2.653015 15 C 2.824977 4.227782 3.366803 2.637778 2.988447 16 H 3.502130 4.999996 4.358595 2.621565 3.299566 17 C 2.860887 4.471747 2.876357 4.578633 4.576603 18 O 2.478868 4.619653 3.412294 3.780503 4.190730 19 O 3.423144 4.036999 2.533478 4.200067 3.788225 20 H 3.863884 5.539497 3.887628 5.518861 5.519746 21 H 2.395975 4.026374 2.389311 4.845414 4.838676 22 H 4.927643 3.804061 4.302232 2.166599 1.085287 23 H 4.300099 4.485357 4.928664 1.085442 2.166034 11 12 13 14 15 11 H 0.000000 12 H 4.861521 0.000000 13 C 2.543674 3.644985 0.000000 14 H 2.407179 4.414816 1.073204 0.000000 15 C 3.636050 2.537939 1.398329 2.258694 0.000000 16 H 4.405964 2.361901 2.263267 2.831754 1.073782 17 C 4.134551 4.148443 2.305770 3.229455 2.308977 18 O 4.469467 2.954266 2.290013 3.290587 1.412883 19 O 2.957702 4.489272 1.410485 2.058256 2.293052 20 H 5.001241 5.003769 3.034275 3.789099 3.035845 21 H 4.257180 4.289604 2.992879 3.953503 2.998385 22 H 2.505701 4.292704 3.288393 2.938237 3.778861 23 H 4.290362 2.505851 3.781875 3.956925 3.284268 16 17 18 19 20 16 H 0.000000 17 C 3.238439 0.000000 18 O 2.067145 1.452089 0.000000 19 O 3.298201 1.452857 2.330133 0.000000 20 H 3.799959 1.098133 2.076020 2.077193 0.000000 21 H 3.962087 1.098349 2.084779 2.082590 1.861506 22 H 3.948542 5.430064 5.080362 4.475285 6.296589 23 H 2.911341 5.434054 4.474255 5.086443 6.296258 21 22 23 21 H 0.000000 22 H 5.781637 0.000000 23 H 5.792495 2.496820 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 0.778553 0.812384 1.417059 2 6 0 1.110488 1.355999 0.053926 3 6 0 1.095266 -1.357512 0.130916 4 6 0 0.780031 -0.727329 1.463044 5 1 0 1.531878 1.206575 2.131490 6 1 0 -0.197424 1.211403 1.759597 7 1 0 1.543858 -1.076306 2.189919 8 1 0 -0.190123 -1.104830 1.843422 9 6 0 1.990897 0.673068 -0.776371 10 6 0 1.984853 -0.734105 -0.736373 11 1 0 0.928021 -2.431843 0.074658 12 1 0 0.953119 2.427624 -0.064400 13 6 0 -0.652001 -0.722520 -0.951024 14 1 0 -0.384088 -1.452998 -1.690206 15 6 0 -0.639110 0.675476 -0.978685 16 1 0 -0.344839 1.378122 -1.735455 17 6 0 -2.392620 0.013704 0.369882 18 8 0 -1.713319 1.163069 -0.201146 19 8 0 -1.734776 -1.166665 -0.163749 20 1 0 -3.431611 0.018134 0.014389 21 1 0 -2.258824 0.027533 1.459964 22 1 0 2.542311 -1.302713 -1.473783 23 1 0 2.554345 1.193072 -1.544685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8909266 1.0828384 1.0121467 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4781884261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.014712 -0.005593 0.002267 Ang= 1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.480473195455E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9999 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 0.001159152 0.000146542 0.000590888 2 6 -0.002623039 -0.000032153 -0.000012041 3 6 -0.002775685 -0.000632486 0.000129382 4 6 0.001900897 0.000924114 -0.000215081 5 1 0.000086630 0.000107564 0.000243995 6 1 0.000221359 0.000210201 -0.000463366 7 1 0.000058159 -0.000049704 0.000095111 8 1 0.000210402 -0.000188473 -0.000581102 9 6 -0.002086118 -0.000492764 0.000961886 10 6 -0.000700874 0.000575700 0.000855178 11 1 0.000544157 0.000200475 0.000404742 12 1 0.000025534 -0.000162882 0.000210916 13 6 0.000818048 -0.000214249 -0.001755810 14 1 0.000427670 0.000571537 -0.000204056 15 6 0.002815296 -0.000362205 -0.001009402 16 1 0.002450089 -0.000102647 -0.000854350 17 6 -0.000638577 0.000402210 0.001196424 18 8 -0.001365955 -0.000450825 0.000152371 19 8 -0.000583100 -0.000239586 0.001160430 20 1 -0.000008513 0.000033509 0.000009577 21 1 -0.000207771 -0.000218345 -0.000495364 22 1 0.000149510 -0.000140682 -0.000196279 23 1 0.000122727 0.000115149 -0.000224048 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815296 RMS 0.000902474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002839179 RMS 0.000791447 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11971 -0.00195 0.00164 0.00238 0.00293 Eigenvalues --- 0.00973 0.01281 0.01436 0.01651 0.02004 Eigenvalues --- 0.02126 0.02453 0.02604 0.02829 0.02910 Eigenvalues --- 0.02995 0.03026 0.03225 0.03441 0.03490 Eigenvalues --- 0.03635 0.04117 0.04263 0.04846 0.05449 Eigenvalues --- 0.05736 0.05934 0.05962 0.06394 0.06628 Eigenvalues --- 0.07180 0.08506 0.08586 0.08783 0.08822 Eigenvalues --- 0.09022 0.09380 0.10812 0.13918 0.18624 Eigenvalues --- 0.21914 0.22559 0.23214 0.23955 0.25049 Eigenvalues --- 0.25113 0.25215 0.25250 0.25389 0.25560 Eigenvalues --- 0.26116 0.26866 0.27346 0.28244 0.29595 Eigenvalues --- 0.29708 0.30012 0.31268 0.33173 0.37364 Eigenvalues --- 0.39803 0.47566 0.50898 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R9 1 0.63163 0.59535 0.14890 -0.13921 -0.12614 R5 D44 D20 D69 D67 1 -0.12297 0.10975 -0.10941 -0.10429 0.09717 RFO step: Lambda0=4.996799704D-05 Lambda=-3.24426815D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08406021 RMS(Int)= 0.00398131 Iteration 2 RMS(Cart)= 0.00474783 RMS(Int)= 0.00125686 Iteration 3 RMS(Cart)= 0.00002041 RMS(Int)= 0.00125672 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84329 0.00080 0.00000 0.00840 0.00738 2.85067 R2 2.91093 -0.00054 0.00000 -0.00290 -0.00280 2.90813 R3 2.09861 0.00008 0.00000 -0.00275 -0.00275 2.09587 R4 2.09502 -0.00001 0.00000 0.00258 0.00258 2.09760 R5 2.62591 0.00101 0.00000 0.00549 0.00588 2.63179 R6 2.05897 0.00015 0.00000 0.00540 0.00540 2.06437 R7 4.04882 0.00284 0.00000 -0.09632 -0.09646 3.95236 R8 2.84783 -0.00065 0.00000 -0.00315 -0.00206 2.84576 R9 2.62678 0.00054 0.00000 0.00200 0.00159 2.62837 R10 2.05739 0.00025 0.00000 -0.00038 -0.00038 2.05701 R11 4.06478 0.00096 0.00000 0.04333 0.04347 4.10825 R12 2.09884 0.00001 0.00000 -0.00175 -0.00175 2.09709 R13 2.09444 -0.00004 0.00000 0.00196 0.00196 2.09639 R14 2.66027 0.00114 0.00000 -0.00427 -0.00429 2.65598 R15 2.05119 0.00002 0.00000 -0.00086 -0.00086 2.05033 R16 2.05089 -0.00002 0.00000 0.00127 0.00127 2.05216 R17 2.02806 0.00040 0.00000 -0.00319 -0.00319 2.02487 R18 2.64246 -0.00030 0.00000 0.00865 0.00916 2.65162 R19 2.66543 -0.00027 0.00000 -0.01222 -0.01187 2.65356 R20 2.02915 -0.00017 0.00000 0.00310 0.00310 2.03225 R21 2.66996 -0.00125 0.00000 0.00320 0.00329 2.67325 R22 2.74405 0.00047 0.00000 -0.00536 -0.00596 2.73809 R23 2.74550 0.00035 0.00000 0.00394 0.00346 2.74896 R24 2.07517 -0.00001 0.00000 0.00453 0.00453 2.07970 R25 2.07558 -0.00049 0.00000 -0.00500 -0.00500 2.07058 A1 1.96923 0.00022 0.00000 -0.00220 -0.00413 1.96510 A2 1.88067 0.00031 0.00000 0.01087 0.01153 1.89220 A3 1.92207 -0.00038 0.00000 -0.01191 -0.01148 1.91059 A4 1.91234 -0.00050 0.00000 0.00706 0.00780 1.92014 A5 1.92984 0.00020 0.00000 -0.00576 -0.00552 1.92431 A6 1.84486 0.00015 0.00000 0.00290 0.00267 1.84754 A7 2.09850 0.00000 0.00000 0.00888 0.01126 2.10976 A8 2.00631 -0.00012 0.00000 -0.02388 -0.02453 1.98178 A9 1.71301 -0.00261 0.00000 -0.08848 -0.09097 1.62204 A10 2.10598 0.00016 0.00000 0.00400 0.00196 2.10794 A11 1.64416 0.00243 0.00000 0.11453 0.11530 1.75946 A12 1.71339 -0.00004 0.00000 -0.00337 -0.00501 1.70838 A13 2.09192 0.00053 0.00000 0.01323 0.01443 2.10636 A14 2.01107 -0.00067 0.00000 -0.02470 -0.02598 1.98509 A15 1.72264 -0.00253 0.00000 -0.09297 -0.09259 1.63005 A16 2.10438 0.00028 0.00000 0.02405 0.02362 2.12800 A17 1.64449 0.00211 0.00000 0.04925 0.04808 1.69256 A18 1.71179 0.00000 0.00000 0.01126 0.00953 1.72133 A19 1.97338 0.00016 0.00000 -0.00393 -0.00361 1.96977 A20 1.91162 -0.00040 0.00000 0.00254 0.00276 1.91438 A21 1.92822 0.00025 0.00000 -0.00230 -0.00288 1.92534 A22 1.87891 0.00012 0.00000 0.01539 0.01517 1.89408 A23 1.92202 -0.00031 0.00000 -0.01288 -0.01292 1.90909 A24 1.84456 0.00017 0.00000 0.00220 0.00233 1.84689 A25 2.06187 -0.00050 0.00000 -0.00654 -0.00693 2.05493 A26 2.11342 0.00034 0.00000 -0.00342 -0.00315 2.11027 A27 2.09580 0.00011 0.00000 0.00791 0.00794 2.10374 A28 2.05870 -0.00008 0.00000 -0.00043 -0.00179 2.05691 A29 2.11495 0.00018 0.00000 -0.00340 -0.00308 2.11187 A30 2.09693 -0.00012 0.00000 -0.00100 -0.00052 2.09642 A31 1.51349 0.00044 0.00000 -0.00304 -0.00184 1.51165 A32 1.87297 0.00092 0.00000 0.01741 0.01580 1.88878 A33 1.82334 -0.00199 0.00000 -0.08844 -0.08767 1.73567 A34 2.29771 -0.00026 0.00000 0.01287 0.01259 2.31029 A35 1.94094 0.00047 0.00000 0.01867 0.01814 1.95907 A36 1.91021 -0.00005 0.00000 0.00246 0.00097 1.91117 A37 1.89182 -0.00101 0.00000 -0.02017 -0.02185 1.86997 A38 1.47870 0.00201 0.00000 0.09752 0.09854 1.57724 A39 1.81936 -0.00149 0.00000 -0.04126 -0.03921 1.78015 A40 2.30592 -0.00058 0.00000 -0.03139 -0.03099 2.27493 A41 1.90406 0.00096 0.00000 0.00188 -0.00122 1.90284 A42 1.95022 -0.00031 0.00000 0.00537 0.00661 1.95682 A43 1.86169 0.00051 0.00000 0.01093 0.00504 1.86673 A44 1.88822 -0.00014 0.00000 -0.00328 -0.00169 1.88653 A45 1.90005 -0.00031 0.00000 0.00420 0.00529 1.90534 A46 1.88892 -0.00017 0.00000 -0.00314 -0.00180 1.88711 A47 1.89611 0.00004 0.00000 -0.00430 -0.00297 1.89314 A48 2.02249 0.00012 0.00000 -0.00311 -0.00319 2.01930 A49 1.87436 -0.00083 0.00000 -0.00218 -0.00879 1.86557 A50 1.87211 -0.00060 0.00000 0.00141 -0.00470 1.86741 D1 -0.57236 0.00007 0.00000 0.00581 0.00566 -0.56670 D2 2.96611 -0.00007 0.00000 0.03393 0.03395 3.00006 D3 1.16841 0.00134 0.00000 0.08900 0.08784 1.25625 D4 1.54103 -0.00020 0.00000 0.02072 0.02081 1.56184 D5 -1.20369 -0.00035 0.00000 0.04884 0.04910 -1.15458 D6 -3.00139 0.00106 0.00000 0.10391 0.10299 -2.89839 D7 -2.73791 -0.00006 0.00000 0.02394 0.02426 -2.71365 D8 0.80056 -0.00020 0.00000 0.05206 0.05255 0.85311 D9 -0.99714 0.00121 0.00000 0.10713 0.10644 -0.89070 D10 -0.01318 0.00015 0.00000 -0.00172 -0.00151 -0.01469 D11 2.08209 0.00012 0.00000 0.01701 0.01735 2.09944 D12 -2.17619 0.00024 0.00000 0.01985 0.02013 -2.15606 D13 -2.10846 -0.00004 0.00000 -0.01894 -0.01887 -2.12734 D14 -0.01320 -0.00007 0.00000 -0.00021 -0.00002 -0.01321 D15 2.01171 0.00005 0.00000 0.00263 0.00276 2.01447 D16 2.14809 -0.00003 0.00000 -0.02331 -0.02352 2.12456 D17 -2.03983 -0.00006 0.00000 -0.00458 -0.00466 -2.04450 D18 -0.01492 0.00006 0.00000 -0.00174 -0.00189 -0.01681 D19 0.60809 -0.00032 0.00000 -0.00245 -0.00238 0.60572 D20 -2.69992 -0.00069 0.00000 -0.01565 -0.01555 -2.71546 D21 -2.95313 -0.00023 0.00000 -0.03839 -0.03846 -2.99159 D22 0.02204 -0.00060 0.00000 -0.05160 -0.05163 -0.02958 D23 -1.17154 0.00126 0.00000 0.02968 0.03062 -1.14093 D24 1.80363 0.00089 0.00000 0.01647 0.01745 1.82108 D25 -1.10022 -0.00081 0.00000 -0.09750 -0.09432 -1.19454 D26 2.86565 -0.00074 0.00000 -0.09611 -0.09484 2.77081 D27 0.92625 -0.00090 0.00000 -0.12475 -0.12285 0.80341 D28 1.01810 -0.00074 0.00000 -0.07940 -0.07970 0.93840 D29 -1.29921 -0.00068 0.00000 -0.07801 -0.08023 -1.37944 D30 3.04458 -0.00083 0.00000 -0.10665 -0.10823 2.93634 D31 -3.13902 -0.00006 0.00000 -0.05133 -0.04981 3.09435 D32 0.82685 0.00000 0.00000 -0.04993 -0.05034 0.77652 D33 -1.11255 -0.00015 0.00000 -0.07857 -0.07834 -1.19089 D34 0.59376 -0.00027 0.00000 -0.00619 -0.00618 0.58758 D35 -1.52013 0.00006 0.00000 -0.01752 -0.01791 -1.53804 D36 2.76016 -0.00006 0.00000 -0.02190 -0.02216 2.73800 D37 -2.95375 0.00015 0.00000 0.03111 0.03074 -2.92300 D38 1.21555 0.00048 0.00000 0.01978 0.01901 1.23456 D39 -0.78734 0.00036 0.00000 0.01539 0.01476 -0.77258 D40 -1.15165 -0.00135 0.00000 -0.01106 -0.00919 -1.16084 D41 3.01765 -0.00102 0.00000 -0.02239 -0.02092 2.99673 D42 1.01476 -0.00114 0.00000 -0.02677 -0.02518 0.98958 D43 -0.61576 0.00038 0.00000 0.01108 0.01118 -0.60458 D44 2.69558 0.00060 0.00000 0.04345 0.04389 2.73947 D45 2.95364 0.00015 0.00000 -0.01670 -0.01708 2.93656 D46 -0.01821 0.00037 0.00000 0.01566 0.01563 -0.00258 D47 1.17405 -0.00121 0.00000 -0.06531 -0.06536 1.10869 D48 -1.79780 -0.00098 0.00000 -0.03294 -0.03265 -1.83045 D49 -2.88414 0.00115 0.00000 0.00624 0.00579 -2.87835 D50 1.08135 0.00106 0.00000 -0.01004 -0.01051 1.07084 D51 -0.94571 0.00167 0.00000 0.02141 0.02214 -0.92357 D52 1.28570 0.00059 0.00000 -0.00175 -0.00120 1.28450 D53 -1.03199 0.00050 0.00000 -0.01802 -0.01750 -1.04949 D54 -3.05906 0.00111 0.00000 0.01342 0.01515 -3.04390 D55 -0.83852 -0.00015 0.00000 -0.03882 -0.03905 -0.87757 D56 3.12698 -0.00023 0.00000 -0.05510 -0.05535 3.07163 D57 1.09992 0.00037 0.00000 -0.02365 -0.02270 1.07722 D58 0.00210 -0.00022 0.00000 -0.00824 -0.00754 -0.00544 D59 2.97576 -0.00041 0.00000 -0.04050 -0.04020 2.93556 D60 -2.97482 0.00013 0.00000 0.00593 0.00667 -2.96815 D61 -0.00115 -0.00006 0.00000 -0.02633 -0.02600 -0.02715 D62 0.00727 0.00014 0.00000 0.05797 0.05947 0.06674 D63 1.74891 0.00176 0.00000 0.16282 0.16287 1.91178 D64 -1.96358 0.00193 0.00000 0.11586 0.11642 -1.84715 D65 -1.76177 -0.00125 0.00000 0.03904 0.04000 -1.72178 D66 -0.02014 0.00036 0.00000 0.14389 0.14340 0.12327 D67 2.55056 0.00054 0.00000 0.09693 0.09695 2.64751 D68 1.97612 -0.00174 0.00000 -0.03507 -0.03402 1.94210 D69 -2.56543 -0.00012 0.00000 0.06978 0.06938 -2.49604 D70 0.00527 0.00005 0.00000 0.02282 0.02293 0.02820 D71 1.95753 -0.00012 0.00000 0.08144 0.08065 2.03818 D72 -2.71817 -0.00029 0.00000 0.04798 0.04727 -2.67090 D73 -0.04347 -0.00013 0.00000 0.10514 0.10461 0.06114 D74 -1.98275 0.00154 0.00000 -0.09817 -0.09681 -2.07956 D75 0.03516 0.00005 0.00000 -0.14137 -0.14114 -0.10598 D76 2.73057 -0.00001 0.00000 -0.19095 -0.19135 2.53923 D77 -0.06064 -0.00014 0.00000 0.20171 0.20176 0.14113 D78 -2.08929 -0.00014 0.00000 0.20138 0.20211 -1.88718 D79 1.98237 0.00001 0.00000 0.20467 0.20372 2.18610 D80 0.06368 0.00018 0.00000 -0.18771 -0.18831 -0.12463 D81 2.09187 0.00020 0.00000 -0.18747 -0.18859 1.90328 D82 -1.98193 0.00026 0.00000 -0.19627 -0.19569 -2.17762 Item Value Threshold Converged? Maximum Force 0.002839 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.394331 0.001800 NO RMS Displacement 0.084087 0.001200 NO Predicted change in Energy=-2.477304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461629 -0.826773 1.271800 2 6 0 -0.968821 -1.384223 -0.034954 3 6 0 -0.900229 1.318313 -0.009934 4 6 0 -0.434489 0.711827 1.287386 5 1 0 -1.110448 -1.203304 2.088701 6 1 0 0.551304 -1.231095 1.478201 7 1 0 -1.082548 1.088872 2.105530 8 1 0 0.587361 1.076669 1.518475 9 6 0 -1.930290 -0.703168 -0.777457 10 6 0 -1.891322 0.701731 -0.766299 11 1 0 -0.687371 2.382214 -0.097616 12 1 0 -0.863853 -2.468488 -0.116973 13 6 0 0.799854 0.552482 -1.127728 14 1 0 0.524784 1.245231 -1.897521 15 6 0 0.772281 -0.848917 -1.062756 16 1 0 0.555168 -1.577014 -1.823853 17 6 0 2.547889 -0.119201 0.204636 18 8 0 1.783654 -1.289480 -0.177211 19 8 0 1.842751 1.038656 -0.322875 20 1 0 3.529808 -0.176243 -0.289073 21 1 0 2.569257 -0.044343 1.297569 22 1 0 -2.490289 1.269059 -1.472473 23 1 0 -2.575433 -1.231238 -1.471812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508509 0.000000 3 C 2.537047 2.703522 0.000000 4 C 1.538919 2.535255 1.505914 0.000000 5 H 1.109085 2.136048 3.287403 2.183290 0.000000 6 H 1.110005 2.150318 3.289525 2.187040 1.770566 7 H 2.179528 3.272736 2.135667 1.109731 2.292408 8 H 2.187309 3.300126 2.146474 1.109364 2.899309 9 C 2.524223 1.392684 2.395100 2.916026 3.022771 10 C 2.921335 2.395220 1.390873 2.517953 3.519936 11 H 3.496263 3.777457 1.088522 2.184575 4.220772 12 H 2.187625 1.092418 3.788489 3.502996 2.554701 13 C 3.041615 2.841337 2.173992 2.716941 4.132488 14 H 3.912903 3.551625 2.366218 3.368732 4.955732 15 C 2.640677 2.091499 2.933020 3.068449 3.688081 16 H 3.343622 2.357939 3.713678 3.987233 4.268726 17 C 3.270580 3.744988 3.741925 3.279867 4.255398 18 O 2.712015 2.757778 3.745904 3.327226 3.676631 19 O 3.366450 3.722658 2.774902 2.808127 4.423061 20 H 4.334868 4.664918 4.683679 4.357699 5.314193 21 H 3.130356 4.011096 3.950155 3.097481 3.938186 22 H 4.004873 3.379531 2.160958 3.486207 4.549561 23 H 3.486999 2.160825 3.382840 3.996538 3.850222 6 7 8 9 10 6 H 0.000000 7 H 2.906072 0.000000 8 H 2.308397 1.770135 0.000000 9 C 3.394851 3.498813 3.844177 0.000000 10 C 3.839274 3.008554 3.391849 1.405484 0.000000 11 H 4.132011 2.585102 2.437445 3.395087 2.172707 12 H 2.465440 4.200257 4.165196 2.165614 3.395234 13 C 3.167616 3.779565 2.705978 3.025399 2.719437 14 H 4.186693 4.316525 3.420725 3.328392 2.722613 15 C 2.579022 4.151319 3.225652 2.721494 3.096316 16 H 3.320127 5.022860 4.267813 2.834794 3.506625 17 C 2.616224 4.272342 2.645741 4.621646 4.617709 18 O 2.064579 4.368361 3.147242 3.807551 4.221066 19 O 3.172299 3.802243 2.228906 4.180483 3.775374 20 H 3.620422 5.348688 3.673556 5.507163 5.512462 21 H 2.348008 3.908025 2.287658 4.998571 4.971211 22 H 4.920217 3.849196 4.295895 2.164792 1.085958 23 H 4.298728 4.517631 4.926613 1.084986 2.168439 11 12 13 14 15 11 H 0.000000 12 H 4.853950 0.000000 13 C 2.573108 3.593858 0.000000 14 H 2.449838 4.346307 1.071516 0.000000 15 C 3.674545 2.488866 1.403176 2.267938 0.000000 16 H 4.494362 2.392027 2.253712 2.823370 1.075422 17 C 4.100651 4.154825 2.298255 3.220822 2.300337 18 O 4.426470 2.898791 2.294378 3.311946 1.414625 19 O 2.873571 4.434881 1.404204 2.063789 2.292654 20 H 4.936290 4.958656 2.947377 3.692949 2.941944 21 H 4.294222 4.434372 3.060891 4.006429 3.073694 22 H 2.525839 4.295572 3.384874 3.044979 3.911272 23 H 4.302351 2.509160 3.833095 3.990673 3.394213 16 17 18 19 20 16 H 0.000000 17 C 3.195453 0.000000 18 O 2.074436 1.448935 0.000000 19 O 3.279106 1.454688 2.333436 0.000000 20 H 3.628525 1.100531 2.073852 2.079250 0.000000 21 H 4.018571 1.095702 2.083870 2.080033 1.859432 22 H 4.183110 5.488460 5.146884 4.488864 6.303245 23 H 3.169252 5.504137 4.547640 5.098316 6.307603 21 22 23 21 H 0.000000 22 H 5.915840 0.000000 23 H 5.962049 2.501746 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 0.565005 0.796523 1.379261 2 6 0 1.083665 1.349099 0.074941 3 6 0 1.116882 -1.353174 0.150098 4 6 0 0.595781 -0.741447 1.423683 5 1 0 1.178189 1.212486 2.204519 6 1 0 -0.467421 1.165398 1.552863 7 1 0 1.236719 -1.078386 2.264620 8 1 0 -0.417042 -1.140933 1.636495 9 6 0 2.088747 0.691994 -0.630461 10 6 0 2.102754 -0.712930 -0.593320 11 1 0 0.946768 -2.425876 0.077624 12 1 0 0.939812 2.426867 -0.030420 13 6 0 -0.582121 -0.673604 -1.023706 14 1 0 -0.261590 -1.369212 -1.773063 15 6 0 -0.609308 0.728773 -0.984967 16 1 0 -0.400717 1.450666 -1.754313 17 6 0 -2.387543 -0.045272 0.252081 18 8 0 -1.658757 1.146297 -0.133209 19 8 0 -1.625912 -1.184660 -0.235601 20 1 0 -3.358093 -0.034936 -0.266661 21 1 0 -2.433746 -0.100960 1.345391 22 1 0 2.740483 -1.269649 -1.273519 23 1 0 2.730810 1.231670 -1.318720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526031 1.1159535 1.0247833 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.9836894900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999412 -0.011186 0.031653 -0.006966 Ang= -3.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.211403772687E-02 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9999 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 -0.006159246 0.000620053 0.004252208 2 6 0.004440280 -0.003354872 0.002517451 3 6 0.001171978 -0.001293811 0.000921065 4 6 -0.002650686 0.000005051 0.003268465 5 1 -0.000219102 0.000385605 -0.000095090 6 1 -0.000855096 -0.001364044 0.003371849 7 1 -0.000244008 0.000157186 -0.000375481 8 1 -0.000297671 0.000616275 0.001579877 9 6 0.002368078 0.000637812 -0.000966053 10 6 0.004656591 0.000188059 -0.001885719 11 1 -0.001597842 0.000279603 -0.001869943 12 1 -0.001277043 0.000372164 -0.001234071 13 6 -0.003845908 0.000623600 -0.002791634 14 1 0.000419351 -0.000105097 -0.000828730 15 6 -0.007700404 0.001626754 -0.005997965 16 1 0.000004891 -0.000397316 0.001075591 17 6 0.003936050 0.001354426 0.000867215 18 8 0.004393720 -0.001535959 -0.003855584 19 8 0.005266799 0.000733569 -0.000324854 20 1 0.000203222 0.000517676 0.000642516 21 1 -0.000597834 -0.000497392 0.000336342 22 1 -0.000900562 0.000086159 0.000956905 23 1 -0.000515557 0.000344500 0.000435640 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700404 RMS 0.002359486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010307643 RMS 0.002332490 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11946 -0.00389 0.00171 0.00233 0.00304 Eigenvalues --- 0.00973 0.01281 0.01448 0.01679 0.01992 Eigenvalues --- 0.02133 0.02447 0.02617 0.02832 0.02915 Eigenvalues --- 0.03010 0.03034 0.03240 0.03443 0.03610 Eigenvalues --- 0.03683 0.04166 0.04271 0.05196 0.05721 Eigenvalues --- 0.05929 0.05961 0.06394 0.06578 0.07147 Eigenvalues --- 0.07250 0.08491 0.08683 0.08786 0.08912 Eigenvalues --- 0.09013 0.09328 0.10848 0.13898 0.18870 Eigenvalues --- 0.21910 0.22417 0.23269 0.23757 0.25049 Eigenvalues --- 0.25110 0.25216 0.25250 0.25387 0.25547 Eigenvalues --- 0.26097 0.26868 0.27363 0.27925 0.29503 Eigenvalues --- 0.29789 0.29844 0.31210 0.33152 0.37103 Eigenvalues --- 0.39828 0.47722 0.50906 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R9 1 0.62808 0.59632 0.14671 -0.13768 -0.12536 R5 D44 D20 D69 D67 1 -0.12524 0.11300 -0.11070 -0.10189 0.10120 RFO step: Lambda0=5.188715840D-05 Lambda=-8.28284427D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.978 Iteration 1 RMS(Cart)= 0.14451360 RMS(Int)= 0.00802723 Iteration 2 RMS(Cart)= 0.01029940 RMS(Int)= 0.00167510 Iteration 3 RMS(Cart)= 0.00005306 RMS(Int)= 0.00167466 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00167466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85067 0.00455 0.00000 0.01459 0.01521 2.86588 R2 2.90813 0.00239 0.00000 0.00348 0.00332 2.91146 R3 2.09587 -0.00007 0.00000 -0.00287 -0.00287 2.09299 R4 2.09760 0.00034 0.00000 0.00158 0.00158 2.09918 R5 2.63179 -0.00151 0.00000 0.02624 0.02596 2.65775 R6 2.06437 -0.00040 0.00000 -0.00241 -0.00241 2.06196 R7 3.95236 0.00459 0.00000 -0.02325 -0.02245 3.92991 R8 2.84576 0.00382 0.00000 0.00566 0.00493 2.85069 R9 2.62837 -0.00388 0.00000 -0.00051 -0.00031 2.62805 R10 2.05701 0.00011 0.00000 -0.00121 -0.00121 2.05579 R11 4.10825 0.00338 0.00000 0.04167 0.04099 4.14924 R12 2.09709 -0.00008 0.00000 -0.00055 -0.00055 2.09653 R13 2.09639 0.00026 0.00000 -0.00067 -0.00067 2.09572 R14 2.65598 -0.00277 0.00000 -0.01296 -0.01306 2.64292 R15 2.05033 -0.00014 0.00000 -0.00054 -0.00054 2.04978 R16 2.05216 -0.00008 0.00000 0.00090 0.00090 2.05306 R17 2.02487 0.00042 0.00000 -0.00355 -0.00355 2.02132 R18 2.65162 0.00264 0.00000 0.00671 0.00719 2.65881 R19 2.65356 0.00556 0.00000 0.00648 0.00666 2.66022 R20 2.03225 -0.00049 0.00000 0.00009 0.00009 2.03234 R21 2.67325 0.00353 0.00000 0.02344 0.02336 2.69661 R22 2.73809 0.00187 0.00000 -0.00499 -0.00526 2.73283 R23 2.74896 0.00006 0.00000 -0.00175 -0.00169 2.74727 R24 2.07970 -0.00013 0.00000 0.00254 0.00254 2.08224 R25 2.07058 0.00029 0.00000 -0.00337 -0.00337 2.06721 A1 1.96510 -0.00146 0.00000 -0.00288 -0.00427 1.96082 A2 1.89220 0.00012 0.00000 -0.00095 -0.00036 1.89184 A3 1.91059 0.00163 0.00000 0.01630 0.01655 1.92713 A4 1.92014 0.00154 0.00000 0.01552 0.01617 1.93632 A5 1.92431 -0.00068 0.00000 -0.01281 -0.01258 1.91174 A6 1.84754 -0.00111 0.00000 -0.01569 -0.01586 1.83168 A7 2.10976 -0.00204 0.00000 -0.04013 -0.03707 2.07269 A8 1.98178 0.00115 0.00000 0.04296 0.03752 2.01930 A9 1.62204 0.01031 0.00000 0.14698 0.14512 1.76716 A10 2.10794 0.00003 0.00000 -0.03141 -0.03154 2.07639 A11 1.75946 -0.00783 0.00000 -0.08708 -0.08632 1.67315 A12 1.70838 0.00034 0.00000 0.01979 0.01486 1.72324 A13 2.10636 -0.00139 0.00000 -0.01481 -0.01055 2.09581 A14 1.98509 0.00125 0.00000 0.03132 0.02940 2.01448 A15 1.63005 0.00962 0.00000 0.14009 0.13687 1.76692 A16 2.12800 -0.00058 0.00000 -0.01957 -0.02184 2.10616 A17 1.69256 -0.00629 0.00000 -0.11891 -0.11859 1.57397 A18 1.72133 -0.00074 0.00000 -0.00053 -0.00379 1.71753 A19 1.96977 -0.00022 0.00000 0.00738 0.00454 1.97431 A20 1.91438 0.00110 0.00000 0.00439 0.00576 1.92013 A21 1.92534 -0.00072 0.00000 -0.00651 -0.00622 1.91912 A22 1.89408 -0.00097 0.00000 -0.01272 -0.01206 1.88202 A23 1.90909 0.00120 0.00000 0.00788 0.00899 1.91808 A24 1.84689 -0.00041 0.00000 -0.00105 -0.00145 1.84543 A25 2.05493 0.00159 0.00000 0.01383 0.01133 2.06626 A26 2.11027 -0.00033 0.00000 -0.00555 -0.00442 2.10585 A27 2.10374 -0.00113 0.00000 -0.00780 -0.00656 2.09718 A28 2.05691 0.00121 0.00000 -0.00383 -0.00584 2.05108 A29 2.11187 -0.00052 0.00000 0.00439 0.00550 2.11737 A30 2.09642 -0.00047 0.00000 0.00102 0.00181 2.09822 A31 1.51165 -0.00099 0.00000 -0.00222 -0.00131 1.51034 A32 1.88878 -0.00110 0.00000 0.00006 -0.00274 1.88604 A33 1.73567 0.00395 0.00000 -0.02674 -0.02414 1.71153 A34 2.31029 0.00097 0.00000 0.01547 0.01641 2.32670 A35 1.95907 -0.00051 0.00000 -0.00485 -0.00443 1.95464 A36 1.91117 -0.00099 0.00000 0.00106 -0.00068 1.91049 A37 1.86997 0.00017 0.00000 -0.00102 -0.00242 1.86755 A38 1.57724 -0.00131 0.00000 0.06766 0.06815 1.64539 A39 1.78015 0.00363 0.00000 0.02342 0.02475 1.80490 A40 2.27493 0.00182 0.00000 0.01424 0.01214 2.28707 A41 1.90284 -0.00183 0.00000 -0.01800 -0.01978 1.88306 A42 1.95682 -0.00109 0.00000 -0.05050 -0.05142 1.90540 A43 1.86673 -0.00188 0.00000 -0.01238 -0.01755 1.84919 A44 1.88653 0.00110 0.00000 0.00735 0.00857 1.89510 A45 1.90534 -0.00027 0.00000 0.00002 0.00112 1.90646 A46 1.88711 0.00009 0.00000 -0.00436 -0.00288 1.88424 A47 1.89314 0.00084 0.00000 0.00829 0.00919 1.90232 A48 2.01930 -0.00008 0.00000 -0.00018 -0.00025 2.01905 A49 1.86557 0.00286 0.00000 0.00132 -0.00483 1.86075 A50 1.86741 0.00192 0.00000 -0.00133 -0.00684 1.86056 D1 -0.56670 -0.00175 0.00000 -0.05784 -0.05742 -0.62412 D2 3.00006 0.00024 0.00000 0.01709 0.01827 3.01833 D3 1.25625 -0.00493 0.00000 -0.07650 -0.07955 1.17669 D4 1.56184 -0.00067 0.00000 -0.04076 -0.04001 1.52184 D5 -1.15458 0.00132 0.00000 0.03418 0.03569 -1.11889 D6 -2.89839 -0.00385 0.00000 -0.05941 -0.06214 -2.96053 D7 -2.71365 -0.00105 0.00000 -0.05122 -0.05025 -2.76390 D8 0.85311 0.00094 0.00000 0.02371 0.02544 0.87855 D9 -0.89070 -0.00423 0.00000 -0.06988 -0.07238 -0.96309 D10 -0.01469 0.00066 0.00000 0.03668 0.03701 0.02232 D11 2.09944 0.00005 0.00000 0.02851 0.02874 2.12818 D12 -2.15606 -0.00022 0.00000 0.02603 0.02673 -2.12934 D13 -2.12734 0.00040 0.00000 0.02890 0.02892 -2.09842 D14 -0.01321 -0.00020 0.00000 0.02072 0.02065 0.00744 D15 2.01447 -0.00047 0.00000 0.01825 0.01864 2.03311 D16 2.12456 0.00124 0.00000 0.04637 0.04621 2.17077 D17 -2.04450 0.00063 0.00000 0.03819 0.03794 -2.00656 D18 -0.01681 0.00037 0.00000 0.03572 0.03592 0.01911 D19 0.60572 0.00248 0.00000 0.04855 0.04838 0.65410 D20 -2.71546 0.00317 0.00000 0.05082 0.04993 -2.66553 D21 -2.99159 0.00057 0.00000 -0.01422 -0.01325 -3.00483 D22 -0.02958 0.00126 0.00000 -0.01195 -0.01169 -0.04128 D23 -1.14093 -0.00429 0.00000 -0.06041 -0.05966 -1.20058 D24 1.82108 -0.00360 0.00000 -0.05814 -0.05810 1.76297 D25 -1.19454 0.00315 0.00000 0.00003 0.00269 -1.19185 D26 2.77081 0.00168 0.00000 -0.04399 -0.04169 2.72912 D27 0.80341 0.00276 0.00000 -0.01015 -0.00946 0.79395 D28 0.93840 0.00229 0.00000 -0.01930 -0.02016 0.91824 D29 -1.37944 0.00082 0.00000 -0.06332 -0.06454 -1.44398 D30 2.93634 0.00189 0.00000 -0.02948 -0.03231 2.90403 D31 3.09435 0.00014 0.00000 -0.07170 -0.07203 3.02232 D32 0.77652 -0.00133 0.00000 -0.11573 -0.11641 0.66011 D33 -1.19089 -0.00026 0.00000 -0.08189 -0.08418 -1.27507 D34 0.58758 0.00123 0.00000 0.00712 0.00727 0.59485 D35 -1.53804 0.00067 0.00000 0.00568 0.00552 -1.53252 D36 2.73800 0.00104 0.00000 0.00964 0.00908 2.74708 D37 -2.92300 -0.00084 0.00000 -0.00501 -0.00533 -2.92834 D38 1.23456 -0.00141 0.00000 -0.00646 -0.00709 1.22748 D39 -0.77258 -0.00103 0.00000 -0.00249 -0.00352 -0.77610 D40 -1.16084 0.00295 0.00000 0.06332 0.06579 -1.09506 D41 2.99673 0.00238 0.00000 0.06187 0.06403 3.06076 D42 0.98958 0.00275 0.00000 0.06584 0.06760 1.05718 D43 -0.60458 -0.00219 0.00000 -0.02294 -0.02291 -0.62749 D44 2.73947 -0.00334 0.00000 -0.03182 -0.03141 2.70806 D45 2.93656 -0.00030 0.00000 -0.02066 -0.02068 2.91588 D46 -0.00258 -0.00146 0.00000 -0.02953 -0.02917 -0.03175 D47 1.10869 0.00501 0.00000 0.06610 0.06366 1.17235 D48 -1.83045 0.00385 0.00000 0.05723 0.05516 -1.77529 D49 -2.87835 -0.00194 0.00000 -0.09787 -0.10047 -2.97882 D50 1.07084 -0.00234 0.00000 -0.11369 -0.11699 0.95385 D51 -0.92357 -0.00260 0.00000 -0.10322 -0.10508 -1.02865 D52 1.28450 -0.00135 0.00000 -0.09081 -0.08805 1.19645 D53 -1.04949 -0.00175 0.00000 -0.10662 -0.10457 -1.15406 D54 -3.04390 -0.00201 0.00000 -0.09616 -0.09265 -3.13656 D55 -0.87757 0.00110 0.00000 -0.03880 -0.03915 -0.91671 D56 3.07163 0.00070 0.00000 -0.05461 -0.05567 3.01596 D57 1.07722 0.00044 0.00000 -0.04415 -0.04376 1.03346 D58 -0.00544 -0.00002 0.00000 -0.00748 -0.00823 -0.01367 D59 2.93556 0.00112 0.00000 0.00173 0.00063 2.93619 D60 -2.96815 -0.00079 0.00000 -0.00997 -0.01000 -2.97814 D61 -0.02715 0.00035 0.00000 -0.00076 -0.00114 -0.02828 D62 0.06674 -0.00109 0.00000 0.06035 0.05927 0.12601 D63 1.91178 -0.00177 0.00000 0.16383 0.16349 2.07527 D64 -1.84715 -0.00452 0.00000 0.04202 0.04093 -1.80623 D65 -1.72178 0.00094 0.00000 0.05518 0.05509 -1.66668 D66 0.12327 0.00026 0.00000 0.15866 0.15932 0.28258 D67 2.64751 -0.00249 0.00000 0.03685 0.03676 2.68427 D68 1.94210 0.00250 0.00000 0.02999 0.02989 1.97199 D69 -2.49604 0.00181 0.00000 0.13347 0.13411 -2.36193 D70 0.02820 -0.00093 0.00000 0.01166 0.01155 0.03976 D71 2.03818 0.00078 0.00000 0.09210 0.08993 2.12811 D72 -2.67090 0.00123 0.00000 0.07792 0.07802 -2.59288 D73 0.06114 0.00053 0.00000 0.10390 0.10402 0.16516 D74 -2.07956 -0.00032 0.00000 -0.12623 -0.12460 -2.20416 D75 -0.10598 0.00087 0.00000 -0.12328 -0.12362 -0.22960 D76 2.53923 -0.00015 0.00000 -0.19855 -0.19577 2.34346 D77 0.14113 -0.00057 0.00000 0.18419 0.18489 0.32601 D78 -1.88718 -0.00027 0.00000 0.19197 0.19302 -1.69415 D79 2.18610 -0.00074 0.00000 0.18721 0.18673 2.37282 D80 -0.12463 0.00016 0.00000 -0.17712 -0.17742 -0.30205 D81 1.90328 0.00053 0.00000 -0.17711 -0.17780 1.72549 D82 -2.17762 0.00105 0.00000 -0.17480 -0.17401 -2.35163 Item Value Threshold Converged? Maximum Force 0.010308 0.000450 NO RMS Force 0.002332 0.000300 NO Maximum Displacement 0.736607 0.001800 NO RMS Displacement 0.145097 0.001200 NO Predicted change in Energy=-6.364345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621865 -0.844596 1.389545 2 6 0 -0.942534 -1.392052 0.012079 3 6 0 -0.865641 1.316121 0.068043 4 6 0 -0.562846 0.694827 1.408918 5 1 0 -1.382956 -1.220575 2.100938 6 1 0 0.341873 -1.257895 1.756090 7 1 0 -1.294634 1.093706 2.141199 8 1 0 0.432316 1.031038 1.764608 9 6 0 -1.834604 -0.678847 -0.808637 10 6 0 -1.787521 0.718728 -0.784789 11 1 0 -0.635100 2.375771 -0.018416 12 1 0 -0.880152 -2.476388 -0.092401 13 6 0 0.782429 0.528559 -1.150416 14 1 0 0.457746 1.206564 -1.911344 15 6 0 0.774753 -0.874084 -1.040274 16 1 0 0.646953 -1.640116 -1.784247 17 6 0 2.663987 -0.080758 0.012851 18 8 0 1.830414 -1.250242 -0.156884 19 8 0 1.851374 1.052230 -0.398874 20 1 0 3.518450 -0.155224 -0.678869 21 1 0 2.918798 0.029632 1.070936 22 1 0 -2.319658 1.296663 -1.535230 23 1 0 -2.424190 -1.191496 -1.561065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516558 0.000000 3 C 2.544503 2.709842 0.000000 4 C 1.540676 2.539761 1.508522 0.000000 5 H 1.107565 2.141660 3.291672 2.195504 0.000000 6 H 1.110839 2.170087 3.306532 2.179947 1.759360 7 H 2.185090 3.291826 2.128727 1.109438 2.316316 8 H 2.184027 3.291343 2.155064 1.109009 2.911716 9 C 2.515991 1.406422 2.384817 2.902051 2.993841 10 C 2.920696 2.409231 1.390706 2.512519 3.500285 11 H 3.514725 3.780467 1.087880 2.206371 4.240832 12 H 2.219374 1.091143 3.795929 3.522960 2.576939 13 C 3.210763 2.831190 2.195684 2.896136 4.280148 14 H 4.033445 3.523229 2.383553 3.511071 5.037618 15 C 2.802754 2.079618 2.952331 3.201436 3.826614 16 H 3.509374 2.411388 3.802401 4.136650 4.403544 17 C 3.643565 3.837511 3.796392 3.600415 4.694363 18 O 2.927398 2.781708 3.729011 3.458717 3.927389 19 O 3.593508 3.734879 2.769444 3.037154 4.677135 20 H 4.679292 4.680548 4.684334 4.662447 5.734638 21 H 3.660885 4.248794 4.121023 3.560696 4.596630 22 H 4.002724 3.394086 2.164492 3.480891 4.520577 23 H 3.474883 2.170324 3.372122 3.980404 3.807267 6 7 8 9 10 6 H 0.000000 7 H 2.890760 0.000000 8 H 2.290735 1.768645 0.000000 9 C 3.413235 3.483539 3.832000 0.000000 10 C 3.859719 2.990811 3.394797 1.398572 0.000000 11 H 4.160154 2.596654 2.475249 3.375493 2.158980 12 H 2.528832 4.231588 4.180083 2.157574 3.392859 13 C 3.439955 3.932977 2.978663 2.902327 2.602785 14 H 4.420075 4.416636 3.680228 3.166323 2.558971 15 C 2.855582 4.275082 3.407949 2.626883 3.027800 16 H 3.573955 5.162622 4.446966 2.834427 3.534081 17 C 3.133170 4.645419 3.047146 4.611927 4.592531 18 O 2.423898 4.532240 3.294093 3.766116 4.166601 19 O 3.501306 4.043644 2.587437 4.092794 3.674468 20 H 4.151572 5.716501 4.111207 5.380167 5.378507 21 H 2.961031 4.475570 2.768860 5.160384 5.105684 22 H 4.943916 3.822041 4.304980 2.160059 1.086434 23 H 4.319610 4.494975 4.915220 1.084698 2.157987 11 12 13 14 15 11 H 0.000000 12 H 4.858907 0.000000 13 C 2.589016 3.593505 0.000000 14 H 2.478817 4.320030 1.069635 0.000000 15 C 3.686928 2.490894 1.406982 2.277796 0.000000 16 H 4.570467 2.427703 2.263459 2.855791 1.075469 17 C 4.113331 4.279141 2.294498 3.198003 2.303832 18 O 4.387015 2.975695 2.291182 3.316360 1.426987 19 O 2.842369 4.472841 1.407726 2.062422 2.298085 20 H 4.908575 5.007938 2.859323 3.569505 2.859238 21 H 4.395594 4.697394 3.122084 4.041774 3.141789 22 H 2.510565 4.288339 3.218852 2.804203 3.812152 23 H 4.278552 2.488368 3.661916 3.765494 3.256565 16 17 18 19 20 16 H 0.000000 17 C 3.119229 0.000000 18 O 2.049608 1.446150 0.000000 19 O 3.258622 1.453795 2.315249 0.000000 20 H 3.416469 1.101874 2.078701 2.077375 0.000000 21 H 4.012656 1.093919 2.080913 2.084572 1.858917 22 H 4.181801 5.397274 5.060599 4.329961 6.076581 23 H 3.111750 5.440634 4.480718 4.966432 6.096483 21 22 23 21 H 0.000000 22 H 5.986559 0.000000 23 H 6.079976 2.490488 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 0.874237 0.952441 1.337676 2 6 0 1.087565 1.343318 -0.112032 3 6 0 1.089177 -1.341243 0.257256 4 6 0 0.859057 -0.575300 1.536323 5 1 0 1.670226 1.423035 1.947303 6 1 0 -0.074061 1.386218 1.720469 7 1 0 1.648547 -0.872390 2.256946 8 1 0 -0.100662 -0.887741 1.995911 9 6 0 1.942494 0.557820 -0.905828 10 6 0 1.935610 -0.828298 -0.719730 11 1 0 0.882678 -2.408128 0.308212 12 1 0 0.988544 2.406881 -0.334795 13 6 0 -0.657203 -0.732399 -0.926171 14 1 0 -0.365194 -1.487230 -1.625513 15 6 0 -0.680869 0.673454 -0.977327 16 1 0 -0.623881 1.350780 -1.810763 17 6 0 -2.473463 -0.030026 0.287333 18 8 0 -1.685522 1.128241 -0.071715 19 8 0 -1.659075 -1.186734 -0.047807 20 1 0 -3.373682 -0.052848 -0.347657 21 1 0 -2.654340 -0.022447 1.366168 22 1 0 2.432475 -1.478444 -1.434415 23 1 0 2.466492 0.991646 -1.750689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8840405 1.0804982 1.0145206 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0706366336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997940 0.047298 -0.042830 0.006637 Ang= 7.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.159043569511E-03 A.U. after 17 cycles NFock= 16 Conv=0.76D-08 -V/T= 1.0000 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 0.003619382 -0.002052437 -0.005632091 2 6 0.003433339 0.005131171 -0.003946799 3 6 0.004945798 -0.001182480 -0.001052069 4 6 0.002078840 0.000700816 -0.002896719 5 1 -0.001246642 0.001330621 -0.000632402 6 1 0.000370347 -0.000359301 -0.002262724 7 1 -0.000271034 -0.000339820 0.000107177 8 1 0.000452073 -0.000176588 -0.001050412 9 6 -0.001191146 -0.002997781 0.000460114 10 6 -0.003195530 -0.003734996 -0.001711920 11 1 0.000618373 0.000108027 0.000769721 12 1 0.001985275 0.000821901 0.001440381 13 6 -0.003857915 0.006244229 0.007740757 14 1 0.001049474 -0.000622337 -0.002294167 15 6 -0.007254016 -0.003906738 0.008034896 16 1 -0.004625798 0.000845086 -0.000005200 17 6 0.000057728 -0.000033453 0.002076440 18 8 0.001635829 -0.001281193 -0.000982876 19 8 0.003710044 0.001507703 -0.001257798 20 1 0.000762982 0.000311862 0.001289974 21 1 -0.002017392 -0.000113347 0.000505351 22 1 -0.000757755 0.000288581 0.000857038 23 1 -0.000302258 -0.000489524 0.000443329 ------------------------------------------------------------------- Cartesian Forces: Max 0.008034896 RMS 0.002718308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011420443 RMS 0.002037431 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11781 -0.00041 0.00229 0.00261 0.00403 Eigenvalues --- 0.00974 0.01286 0.01447 0.01680 0.02031 Eigenvalues --- 0.02143 0.02498 0.02636 0.02879 0.02915 Eigenvalues --- 0.03036 0.03045 0.03256 0.03456 0.03646 Eigenvalues --- 0.03792 0.04172 0.04376 0.05229 0.05719 Eigenvalues --- 0.05935 0.05967 0.06397 0.06609 0.07133 Eigenvalues --- 0.07917 0.08493 0.08725 0.08810 0.08999 Eigenvalues --- 0.09320 0.09802 0.10863 0.13959 0.18990 Eigenvalues --- 0.21934 0.22178 0.23364 0.23546 0.25049 Eigenvalues --- 0.25106 0.25216 0.25249 0.25385 0.25553 Eigenvalues --- 0.26088 0.26874 0.27404 0.27520 0.29164 Eigenvalues --- 0.29734 0.29802 0.31199 0.33348 0.36735 Eigenvalues --- 0.39878 0.47688 0.50875 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R5 1 -0.62413 -0.58808 -0.14953 0.13791 0.12906 R9 D69 D44 D20 D63 1 0.12174 0.11842 -0.11569 0.11541 0.10454 RFO step: Lambda0=9.452136859D-04 Lambda=-6.31738314D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.08211818 RMS(Int)= 0.00528201 Iteration 2 RMS(Cart)= 0.00645858 RMS(Int)= 0.00118909 Iteration 3 RMS(Cart)= 0.00002484 RMS(Int)= 0.00118887 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86588 -0.00750 0.00000 -0.01255 -0.01229 2.85359 R2 2.91146 -0.00154 0.00000 0.00290 0.00195 2.91341 R3 2.09299 0.00000 0.00000 0.00176 0.00176 2.09475 R4 2.09918 -0.00029 0.00000 -0.00135 -0.00135 2.09784 R5 2.65775 -0.00111 0.00000 -0.02082 -0.02039 2.63736 R6 2.06196 -0.00084 0.00000 -0.00358 -0.00358 2.05838 R7 3.92991 -0.01142 0.00000 0.17069 0.17033 4.10024 R8 2.85069 -0.00428 0.00000 0.00379 0.00281 2.85350 R9 2.62805 0.00566 0.00000 0.00601 0.00728 2.63534 R10 2.05579 0.00018 0.00000 0.00277 0.00277 2.05856 R11 4.14924 -0.00675 0.00000 -0.17494 -0.17513 3.97411 R12 2.09653 0.00013 0.00000 0.00096 0.00096 2.09749 R13 2.09572 0.00002 0.00000 -0.00133 -0.00133 2.09439 R14 2.64292 0.00136 0.00000 0.00222 0.00402 2.64694 R15 2.04978 0.00009 0.00000 0.00155 0.00155 2.05133 R16 2.05306 -0.00007 0.00000 -0.00224 -0.00224 2.05082 R17 2.02132 0.00092 0.00000 0.00777 0.00777 2.02909 R18 2.65881 0.00151 0.00000 -0.00587 -0.00629 2.65252 R19 2.66022 0.00257 0.00000 0.01139 0.01179 2.67201 R20 2.03234 -0.00005 0.00000 -0.00479 -0.00479 2.02756 R21 2.69661 0.00141 0.00000 -0.02377 -0.02392 2.67269 R22 2.73283 0.00147 0.00000 0.00992 0.00944 2.74226 R23 2.74727 0.00113 0.00000 -0.00367 -0.00382 2.74345 R24 2.08224 -0.00024 0.00000 -0.00330 -0.00330 2.07894 R25 2.06721 0.00001 0.00000 0.00348 0.00348 2.07068 A1 1.96082 0.00207 0.00000 0.00170 0.00233 1.96316 A2 1.89184 -0.00064 0.00000 -0.00097 -0.00125 1.89059 A3 1.92713 -0.00168 0.00000 -0.00617 -0.00630 1.92083 A4 1.93632 -0.00155 0.00000 -0.00883 -0.00869 1.92762 A5 1.91174 0.00041 0.00000 0.00721 0.00671 1.91845 A6 1.83168 0.00129 0.00000 0.00717 0.00729 1.83897 A7 2.07269 0.00155 0.00000 0.02411 0.02262 2.09531 A8 2.01930 -0.00058 0.00000 -0.00318 -0.00536 2.01393 A9 1.76716 -0.00675 0.00000 -0.06118 -0.05987 1.70729 A10 2.07639 -0.00050 0.00000 0.01729 0.01764 2.09403 A11 1.67315 0.00494 0.00000 -0.01568 -0.01655 1.65660 A12 1.72324 0.00077 0.00000 0.00101 0.00112 1.72435 A13 2.09581 -0.00087 0.00000 -0.01109 -0.01196 2.08386 A14 2.01448 -0.00013 0.00000 -0.00179 -0.00239 2.01210 A15 1.76692 -0.00563 0.00000 -0.00913 -0.00897 1.75795 A16 2.10616 0.00123 0.00000 -0.00238 -0.00187 2.10430 A17 1.57397 0.00452 0.00000 0.07158 0.07138 1.64535 A18 1.71753 0.00041 0.00000 -0.02484 -0.02465 1.69289 A19 1.97431 0.00001 0.00000 -0.00351 -0.00429 1.97003 A20 1.92013 -0.00105 0.00000 -0.00649 -0.00611 1.91402 A21 1.91912 0.00090 0.00000 0.00776 0.00783 1.92696 A22 1.88202 0.00080 0.00000 -0.00067 -0.00043 1.88159 A23 1.91808 -0.00101 0.00000 0.00257 0.00275 1.92083 A24 1.84543 0.00037 0.00000 0.00039 0.00028 1.84572 A25 2.06626 -0.00119 0.00000 -0.00173 -0.00232 2.06395 A26 2.10585 0.00024 0.00000 0.00285 0.00308 2.10893 A27 2.09718 0.00093 0.00000 -0.00069 -0.00036 2.09682 A28 2.05108 -0.00055 0.00000 0.00074 0.00100 2.05208 A29 2.11737 0.00004 0.00000 -0.00134 -0.00145 2.11592 A30 2.09822 0.00051 0.00000 0.00305 0.00283 2.10105 A31 1.51034 0.00279 0.00000 0.01153 0.01243 1.52277 A32 1.88604 -0.00225 0.00000 0.02652 0.02469 1.91072 A33 1.71153 -0.00056 0.00000 0.03997 0.04213 1.75365 A34 2.32670 -0.00194 0.00000 -0.02056 -0.02125 2.30544 A35 1.95464 0.00097 0.00000 -0.01140 -0.01186 1.94278 A36 1.91049 0.00098 0.00000 -0.00267 -0.00504 1.90545 A37 1.86755 0.00314 0.00000 -0.01586 -0.01732 1.85023 A38 1.64539 -0.00225 0.00000 -0.07054 -0.06888 1.57651 A39 1.80490 -0.00158 0.00000 -0.00937 -0.00793 1.79697 A40 2.28707 -0.00086 0.00000 0.01859 0.01500 2.30207 A41 1.88306 -0.00080 0.00000 0.01991 0.01863 1.90169 A42 1.90540 0.00197 0.00000 0.03016 0.02883 1.93423 A43 1.84919 0.00069 0.00000 0.01739 0.01177 1.86095 A44 1.89510 0.00013 0.00000 -0.00841 -0.00690 1.88821 A45 1.90646 -0.00058 0.00000 -0.00633 -0.00532 1.90114 A46 1.88424 -0.00014 0.00000 0.00019 0.00162 1.88586 A47 1.90232 -0.00032 0.00000 -0.00244 -0.00127 1.90105 A48 2.01905 0.00028 0.00000 0.00135 0.00125 2.02030 A49 1.86075 0.00065 0.00000 0.02011 0.01305 1.87379 A50 1.86056 -0.00088 0.00000 0.01807 0.01224 1.87280 D1 -0.62412 0.00015 0.00000 0.06097 0.06117 -0.56295 D2 3.01833 -0.00063 0.00000 -0.02080 -0.02098 2.99735 D3 1.17669 0.00242 0.00000 0.01303 0.01153 1.18822 D4 1.52184 -0.00090 0.00000 0.05022 0.05082 1.57266 D5 -1.11889 -0.00168 0.00000 -0.03156 -0.03133 -1.15022 D6 -2.96053 0.00137 0.00000 0.00228 0.00118 -2.95935 D7 -2.76390 -0.00062 0.00000 0.05494 0.05545 -2.70845 D8 0.87855 -0.00140 0.00000 -0.02683 -0.02670 0.85185 D9 -0.96309 0.00165 0.00000 0.00700 0.00581 -0.95728 D10 0.02232 -0.00064 0.00000 -0.07253 -0.07262 -0.05029 D11 2.12818 -0.00036 0.00000 -0.08039 -0.08033 2.04785 D12 -2.12934 0.00000 0.00000 -0.07918 -0.07901 -2.20834 D13 -2.09842 -0.00015 0.00000 -0.06614 -0.06643 -2.16485 D14 0.00744 0.00013 0.00000 -0.07401 -0.07415 -0.06671 D15 2.03311 0.00048 0.00000 -0.07279 -0.07283 1.96028 D16 2.17077 -0.00107 0.00000 -0.07406 -0.07423 2.09654 D17 -2.00656 -0.00079 0.00000 -0.08192 -0.08194 -2.08850 D18 0.01911 -0.00043 0.00000 -0.08071 -0.08062 -0.06151 D19 0.65410 -0.00118 0.00000 -0.02876 -0.02913 0.62497 D20 -2.66553 -0.00118 0.00000 -0.02610 -0.02657 -2.69210 D21 -3.00483 -0.00037 0.00000 0.04993 0.05030 -2.95453 D22 -0.04128 -0.00037 0.00000 0.05259 0.05286 0.01158 D23 -1.20058 0.00335 0.00000 0.04591 0.04569 -1.15489 D24 1.76297 0.00334 0.00000 0.04857 0.04824 1.81122 D25 -1.19185 -0.00139 0.00000 0.05589 0.05505 -1.13680 D26 2.72912 -0.00059 0.00000 0.07759 0.07608 2.80520 D27 0.79395 -0.00173 0.00000 0.06777 0.06564 0.85959 D28 0.91824 0.00006 0.00000 0.06193 0.06165 0.97988 D29 -1.44398 0.00087 0.00000 0.08363 0.08268 -1.36130 D30 2.90403 -0.00028 0.00000 0.07381 0.07224 2.97627 D31 3.02232 0.00089 0.00000 0.07626 0.07616 3.09848 D32 0.66011 0.00169 0.00000 0.09796 0.09719 0.75729 D33 -1.27507 0.00055 0.00000 0.08814 0.08675 -1.18831 D34 0.59485 -0.00080 0.00000 0.04914 0.04918 0.64403 D35 -1.53252 -0.00004 0.00000 0.06009 0.05992 -1.47260 D36 2.74708 -0.00039 0.00000 0.05866 0.05838 2.80546 D37 -2.92834 0.00012 0.00000 0.00703 0.00732 -2.92101 D38 1.22748 0.00089 0.00000 0.01798 0.01806 1.24553 D39 -0.77610 0.00054 0.00000 0.01655 0.01652 -0.75959 D40 -1.09506 -0.00252 0.00000 -0.02727 -0.02664 -1.12169 D41 3.06076 -0.00176 0.00000 -0.01632 -0.01590 3.04486 D42 1.05718 -0.00210 0.00000 -0.01775 -0.01745 1.03973 D43 -0.62749 0.00122 0.00000 -0.01566 -0.01561 -0.64310 D44 2.70806 0.00116 0.00000 -0.03026 -0.03030 2.67775 D45 2.91588 0.00058 0.00000 0.02869 0.02878 2.94466 D46 -0.03175 0.00051 0.00000 0.01409 0.01408 -0.01767 D47 1.17235 -0.00276 0.00000 0.01480 0.01448 1.18683 D48 -1.77529 -0.00282 0.00000 0.00021 -0.00022 -1.77551 D49 -2.97882 0.00059 0.00000 0.07460 0.07474 -2.90408 D50 0.95385 0.00210 0.00000 0.08587 0.08627 1.04012 D51 -1.02865 0.00193 0.00000 0.06422 0.06488 -0.96377 D52 1.19645 0.00111 0.00000 0.07041 0.07072 1.26718 D53 -1.15406 0.00262 0.00000 0.08168 0.08225 -1.07181 D54 -3.13656 0.00245 0.00000 0.06003 0.06086 -3.07570 D55 -0.91671 -0.00097 0.00000 0.06264 0.06278 -0.85394 D56 3.01596 0.00055 0.00000 0.07392 0.07431 3.09027 D57 1.03346 0.00037 0.00000 0.05226 0.05292 1.08638 D58 -0.01367 0.00037 0.00000 0.00960 0.00915 -0.00452 D59 2.93619 0.00038 0.00000 0.02352 0.02322 2.95941 D60 -2.97814 0.00045 0.00000 0.00657 0.00625 -2.97189 D61 -0.02828 0.00046 0.00000 0.02049 0.02032 -0.00796 D62 0.12601 0.00022 0.00000 -0.07715 -0.07835 0.04766 D63 2.07527 -0.00037 0.00000 -0.18634 -0.18817 1.88711 D64 -1.80623 0.00094 0.00000 -0.06808 -0.06943 -1.87565 D65 -1.66668 -0.00049 0.00000 -0.11054 -0.11000 -1.77668 D66 0.28258 -0.00108 0.00000 -0.21972 -0.21982 0.06277 D67 2.68427 0.00022 0.00000 -0.10147 -0.10108 2.58319 D68 1.97199 -0.00103 0.00000 -0.02027 -0.02022 1.95177 D69 -2.36193 -0.00162 0.00000 -0.12945 -0.13003 -2.49196 D70 0.03976 -0.00032 0.00000 -0.01120 -0.01129 0.02846 D71 2.12811 -0.00328 0.00000 -0.06146 -0.06298 2.06514 D72 -2.59288 -0.00035 0.00000 -0.03441 -0.03463 -2.62751 D73 0.16516 -0.00085 0.00000 -0.10752 -0.10789 0.05727 D74 -2.20416 -0.00121 0.00000 0.14116 0.14280 -2.06136 D75 -0.22960 0.00129 0.00000 0.12702 0.12700 -0.10260 D76 2.34346 0.00129 0.00000 0.21342 0.21364 2.55710 D77 0.32601 -0.00152 0.00000 -0.19113 -0.19077 0.13524 D78 -1.69415 -0.00177 0.00000 -0.19620 -0.19532 -1.88947 D79 2.37282 -0.00182 0.00000 -0.18777 -0.18860 2.18422 D80 -0.30205 0.00165 0.00000 0.18458 0.18392 -0.11812 D81 1.72549 0.00208 0.00000 0.18368 0.18267 1.90816 D82 -2.35163 0.00212 0.00000 0.18389 0.18447 -2.16716 Item Value Threshold Converged? Maximum Force 0.011420 0.000450 NO RMS Force 0.002037 0.000300 NO Maximum Displacement 0.428395 0.001800 NO RMS Displacement 0.081882 0.001200 NO Predicted change in Energy=-4.060742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552564 -0.836404 1.365760 2 6 0 -0.975152 -1.408236 0.033584 3 6 0 -0.835931 1.295034 0.008008 4 6 0 -0.512308 0.704766 1.359665 5 1 0 -1.255522 -1.202314 2.140822 6 1 0 0.440414 -1.239538 1.655345 7 1 0 -1.250088 1.100571 2.088362 8 1 0 0.476366 1.066885 1.705686 9 6 0 -1.876544 -0.710929 -0.772045 10 6 0 -1.805306 0.687847 -0.789759 11 1 0 -0.612571 2.355527 -0.102140 12 1 0 -0.885367 -2.489730 -0.060075 13 6 0 0.778314 0.573690 -1.130641 14 1 0 0.493053 1.280069 -1.887335 15 6 0 0.778486 -0.829739 -1.105679 16 1 0 0.540087 -1.559733 -1.854990 17 6 0 2.615822 -0.105286 0.090268 18 8 0 1.846312 -1.274706 -0.291999 19 8 0 1.866829 1.051913 -0.365306 20 1 0 3.570961 -0.129452 -0.455082 21 1 0 2.692101 -0.071573 1.182849 22 1 0 -2.367878 1.256838 -1.522923 23 1 0 -2.502123 -1.233935 -1.488611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510055 0.000000 3 C 2.542993 2.706974 0.000000 4 C 1.541708 2.537222 1.510008 0.000000 5 H 1.108495 2.135758 3.310845 2.190783 0.000000 6 H 1.110127 2.159258 3.281285 2.185274 1.764447 7 H 2.181872 3.254508 2.130074 1.109946 2.303489 8 H 2.190149 3.321002 2.157843 1.108303 2.887566 9 C 2.517712 1.395629 2.390658 2.899917 3.018596 10 C 2.922151 2.400129 1.394559 2.508417 3.530337 11 H 3.513795 3.783623 1.089343 2.207247 4.254703 12 H 2.208449 1.089248 3.785699 3.515628 2.576509 13 C 3.160952 2.891037 2.103009 2.807937 4.241833 14 H 4.019378 3.615597 2.314897 3.447424 5.044382 15 C 2.807088 2.169752 2.891592 3.177857 3.849125 16 H 3.477114 2.426028 3.676124 4.070565 4.395279 17 C 3.492862 3.820470 3.725891 3.471707 4.516143 18 O 2.948708 2.843324 3.726660 3.494194 3.942744 19 O 3.523605 3.779988 2.739231 2.959109 4.594703 20 H 4.562752 4.747760 4.654494 4.545581 5.584325 21 H 3.338603 4.068934 3.961676 3.301848 4.216635 22 H 4.002688 3.386003 2.166118 3.472353 4.550581 23 H 3.479403 2.163123 3.378128 3.978770 3.837682 6 7 8 9 10 6 H 0.000000 7 H 2.919146 0.000000 8 H 2.307252 1.768677 0.000000 9 C 3.397049 3.443241 3.851747 0.000000 10 C 3.838829 2.960100 3.402491 1.400701 0.000000 11 H 4.137877 2.603775 2.472775 3.383719 2.162543 12 H 2.502667 4.199889 4.197825 2.157189 3.387584 13 C 3.341211 3.841094 2.894679 2.971045 2.608510 14 H 4.347617 4.344759 3.599378 3.289823 2.614929 15 C 2.811668 4.247718 3.404736 2.678546 3.013114 16 H 3.526317 5.082517 4.425110 2.780889 3.418655 17 C 2.910051 4.515721 2.925890 4.614297 4.577104 18 O 2.402068 4.571187 3.369056 3.795779 4.175368 19 O 3.371712 3.967118 2.494518 4.157630 3.714469 20 H 3.935291 5.587896 3.959376 5.487612 5.448324 21 H 2.580211 4.211262 2.545373 5.010279 4.969363 22 H 4.921360 3.783551 4.306938 2.162715 1.085249 23 H 4.306161 4.451096 4.936466 1.085519 2.160369 11 12 13 14 15 11 H 0.000000 12 H 4.853113 0.000000 13 C 2.483408 3.646709 0.000000 14 H 2.359223 4.410251 1.073746 0.000000 15 C 3.617741 2.572404 1.403651 2.267984 0.000000 16 H 4.441888 2.473567 2.265597 2.840376 1.072937 17 C 4.063882 4.238691 2.308260 3.215007 2.308880 18 O 4.388706 2.998690 2.293580 3.302012 1.414328 19 O 2.813555 4.495663 1.413966 2.062980 2.296358 20 H 4.878691 5.058241 2.957984 3.675815 2.951541 21 H 4.296843 4.493397 3.071023 4.011082 3.078002 22 H 2.511343 4.286552 3.243316 2.884139 3.798355 23 H 4.286834 2.496325 3.762568 3.930684 3.327523 16 17 18 19 20 16 H 0.000000 17 C 3.195015 0.000000 18 O 2.056795 1.451144 0.000000 19 O 3.286351 1.451774 2.327864 0.000000 20 H 3.632030 1.100128 2.076684 2.075512 0.000000 21 H 4.009271 1.095759 2.082802 2.083285 1.859721 22 H 4.061970 5.412488 5.067868 4.394862 6.191275 23 H 3.081464 5.473580 4.510259 5.057140 6.258628 21 22 23 21 H 0.000000 22 H 5.889759 0.000000 23 H 5.955480 2.494624 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 0.786431 0.860822 1.395198 2 6 0 1.138005 1.352551 0.011411 3 6 0 1.043085 -1.348539 0.162450 4 6 0 0.771773 -0.678024 1.487941 5 1 0 1.517870 1.284979 2.112030 6 1 0 -0.198880 1.267787 1.704913 7 1 0 1.548639 -1.016434 2.204836 8 1 0 -0.193832 -1.031040 1.901851 9 6 0 2.013166 0.617946 -0.789981 10 6 0 1.964646 -0.779976 -0.716332 11 1 0 0.832726 -2.416879 0.129777 12 1 0 1.025917 2.424551 -0.145791 13 6 0 -0.633411 -0.723479 -0.942678 14 1 0 -0.371258 -1.472546 -1.665938 15 6 0 -0.655962 0.678560 -1.006058 16 1 0 -0.464351 1.362641 -1.810117 17 6 0 -2.424277 0.006301 0.317593 18 8 0 -1.692763 1.159569 -0.172994 19 8 0 -1.677616 -1.167062 -0.098775 20 1 0 -3.403630 -0.017483 -0.182990 21 1 0 -2.449930 0.041101 1.412499 22 1 0 2.502554 -1.386613 -1.437728 23 1 0 2.596465 1.102916 -1.566460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8944876 1.0882799 1.0172292 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6665865884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999646 -0.022771 0.013151 0.004041 Ang= -3.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.385369996468E-02 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9999 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 0.002191014 -0.000458555 -0.003466771 2 6 0.002754185 0.001951540 -0.001646706 3 6 0.003418442 -0.001470066 -0.000726846 4 6 0.000722997 0.000226442 -0.000992763 5 1 -0.000670468 0.000905321 -0.000223322 6 1 0.000153716 -0.000317634 -0.001103077 7 1 -0.000078439 -0.000065657 -0.000023112 8 1 0.000301865 -0.000416407 -0.000818734 9 6 0.000065845 -0.001602345 -0.000383465 10 6 -0.003095962 -0.001061445 -0.000352722 11 1 -0.000505282 0.000543533 0.001344572 12 1 0.001305457 0.000471254 0.000428712 13 6 -0.002542361 0.004091643 0.004406116 14 1 0.002219355 -0.000811014 -0.002398355 15 6 -0.004286828 -0.001802747 0.004264981 16 1 -0.002473142 0.000176114 0.001055084 17 6 -0.000669801 0.000163841 0.000872784 18 8 0.000575909 -0.000636167 -0.000689052 19 8 0.001946177 0.000222153 -0.000635940 20 1 0.000353571 0.000045953 0.000729579 21 1 -0.001222745 -0.000083812 -0.000024979 22 1 -0.000291248 0.000161388 0.000279169 23 1 -0.000172257 -0.000233332 0.000104849 ------------------------------------------------------------------- Cartesian Forces: Max 0.004406116 RMS 0.001610056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007578978 RMS 0.001202785 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11754 0.00082 0.00233 0.00323 0.00334 Eigenvalues --- 0.00976 0.01314 0.01448 0.01674 0.02027 Eigenvalues --- 0.02146 0.02501 0.02644 0.02896 0.02921 Eigenvalues --- 0.03034 0.03080 0.03291 0.03486 0.03658 Eigenvalues --- 0.03791 0.04175 0.04499 0.05220 0.05721 Eigenvalues --- 0.05933 0.05965 0.06396 0.06600 0.07165 Eigenvalues --- 0.08031 0.08536 0.08753 0.08820 0.09015 Eigenvalues --- 0.09353 0.10457 0.10903 0.13980 0.19332 Eigenvalues --- 0.21941 0.22425 0.23645 0.23791 0.25051 Eigenvalues --- 0.25110 0.25216 0.25251 0.25389 0.25564 Eigenvalues --- 0.26109 0.26894 0.27457 0.27946 0.29511 Eigenvalues --- 0.29809 0.29901 0.31398 0.33482 0.37132 Eigenvalues --- 0.39964 0.47717 0.50907 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R18 R5 1 -0.60957 -0.59842 -0.14978 0.13663 0.12746 R9 D44 D20 D69 D67 1 0.12396 -0.12089 0.11772 0.11691 -0.10169 RFO step: Lambda0=2.684379893D-04 Lambda=-3.03038946D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05892500 RMS(Int)= 0.00231711 Iteration 2 RMS(Cart)= 0.00284578 RMS(Int)= 0.00052508 Iteration 3 RMS(Cart)= 0.00000587 RMS(Int)= 0.00052506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85359 -0.00372 0.00000 -0.00375 -0.00359 2.85000 R2 2.91341 -0.00124 0.00000 -0.00278 -0.00254 2.91087 R3 2.09475 -0.00003 0.00000 0.00185 0.00185 2.09660 R4 2.09784 -0.00003 0.00000 -0.00091 -0.00091 2.09693 R5 2.63736 -0.00006 0.00000 -0.00738 -0.00748 2.62987 R6 2.05838 -0.00040 0.00000 -0.00012 -0.00012 2.05826 R7 4.10024 -0.00758 0.00000 -0.04388 -0.04377 4.05647 R8 2.85350 -0.00228 0.00000 -0.00258 -0.00255 2.85095 R9 2.63534 0.00332 0.00000 -0.00544 -0.00562 2.62971 R10 2.05856 0.00029 0.00000 0.00195 0.00195 2.06051 R11 3.97411 -0.00226 0.00000 0.07460 0.07454 4.04865 R12 2.09749 0.00001 0.00000 0.00093 0.00093 2.09843 R13 2.09439 -0.00012 0.00000 -0.00079 -0.00079 2.09360 R14 2.64694 0.00124 0.00000 0.00979 0.00948 2.65643 R15 2.05133 0.00014 0.00000 0.00031 0.00031 2.05164 R16 2.05082 0.00005 0.00000 -0.00049 -0.00049 2.05034 R17 2.02909 0.00057 0.00000 0.00134 0.00134 2.03043 R18 2.65252 0.00085 0.00000 -0.00447 -0.00428 2.64824 R19 2.67201 0.00071 0.00000 -0.00122 -0.00099 2.67102 R20 2.02756 -0.00031 0.00000 -0.00090 -0.00090 2.02666 R21 2.67269 0.00005 0.00000 -0.00509 -0.00524 2.66745 R22 2.74226 0.00049 0.00000 0.00199 0.00177 2.74403 R23 2.74345 0.00016 0.00000 -0.00119 -0.00117 2.74228 R24 2.07894 -0.00006 0.00000 -0.00224 -0.00224 2.07670 R25 2.07068 -0.00011 0.00000 0.00252 0.00252 2.07321 A1 1.96316 0.00122 0.00000 0.00431 0.00416 1.96732 A2 1.89059 -0.00023 0.00000 -0.00084 -0.00076 1.88983 A3 1.92083 -0.00095 0.00000 -0.00411 -0.00414 1.91669 A4 1.92762 -0.00106 0.00000 -0.01169 -0.01162 1.91600 A5 1.91845 0.00028 0.00000 0.00871 0.00874 1.92719 A6 1.83897 0.00069 0.00000 0.00331 0.00331 1.84228 A7 2.09531 0.00077 0.00000 0.00307 0.00317 2.09848 A8 2.01393 -0.00027 0.00000 -0.00621 -0.00625 2.00769 A9 1.70729 -0.00371 0.00000 -0.01389 -0.01427 1.69302 A10 2.09403 -0.00018 0.00000 0.00927 0.00911 2.10313 A11 1.65660 0.00264 0.00000 0.00714 0.00724 1.66384 A12 1.72435 0.00020 0.00000 -0.00808 -0.00797 1.71638 A13 2.08386 -0.00021 0.00000 0.00599 0.00623 2.09008 A14 2.01210 -0.00033 0.00000 -0.01182 -0.01146 2.00064 A15 1.75795 -0.00333 0.00000 -0.03885 -0.03923 1.71873 A16 2.10430 0.00053 0.00000 0.00310 0.00252 2.10681 A17 1.64535 0.00260 0.00000 0.02232 0.02235 1.66770 A18 1.69289 0.00069 0.00000 0.02229 0.02225 1.71513 A19 1.97003 0.00010 0.00000 0.00034 0.00005 1.97008 A20 1.91402 -0.00054 0.00000 -0.00212 -0.00198 1.91204 A21 1.92696 0.00037 0.00000 0.00195 0.00196 1.92892 A22 1.88159 0.00035 0.00000 -0.00467 -0.00463 1.87696 A23 1.92083 -0.00056 0.00000 0.00179 0.00192 1.92276 A24 1.84572 0.00030 0.00000 0.00267 0.00263 1.84835 A25 2.06395 -0.00053 0.00000 -0.00017 -0.00020 2.06375 A26 2.10893 0.00015 0.00000 0.00326 0.00326 2.11219 A27 2.09682 0.00040 0.00000 -0.00182 -0.00185 2.09498 A28 2.05208 -0.00069 0.00000 0.00123 0.00112 2.05320 A29 2.11592 0.00022 0.00000 0.00053 0.00058 2.11650 A30 2.10105 0.00044 0.00000 -0.00107 -0.00105 2.10001 A31 1.52277 0.00270 0.00000 0.04386 0.04377 1.56654 A32 1.91072 -0.00200 0.00000 -0.03601 -0.03630 1.87442 A33 1.75365 -0.00026 0.00000 0.02531 0.02581 1.77946 A34 2.30544 -0.00126 0.00000 -0.01254 -0.01169 2.29376 A35 1.94278 0.00045 0.00000 -0.00100 -0.00156 1.94122 A36 1.90545 0.00057 0.00000 -0.00184 -0.00265 1.90280 A37 1.85023 0.00249 0.00000 0.03704 0.03694 1.88718 A38 1.57651 -0.00159 0.00000 -0.05561 -0.05571 1.52079 A39 1.79697 -0.00163 0.00000 -0.01828 -0.01789 1.77908 A40 2.30207 -0.00023 0.00000 0.01108 0.01201 2.31408 A41 1.90169 -0.00032 0.00000 0.00858 0.00738 1.90907 A42 1.93423 0.00080 0.00000 -0.00038 -0.00095 1.93329 A43 1.86095 0.00073 0.00000 0.00530 0.00278 1.86373 A44 1.88821 -0.00002 0.00000 -0.00171 -0.00111 1.88709 A45 1.90114 -0.00047 0.00000 -0.00352 -0.00297 1.89817 A46 1.88586 -0.00009 0.00000 0.00220 0.00294 1.88879 A47 1.90105 -0.00029 0.00000 -0.00365 -0.00323 1.89782 A48 2.02030 0.00021 0.00000 0.00183 0.00180 2.02209 A49 1.87379 -0.00005 0.00000 0.00292 -0.00056 1.87323 A50 1.87280 -0.00080 0.00000 0.00574 0.00314 1.87594 D1 -0.56295 0.00034 0.00000 0.00301 0.00299 -0.55996 D2 2.99735 -0.00040 0.00000 -0.01434 -0.01434 2.98301 D3 1.18822 0.00138 0.00000 0.00368 0.00353 1.19175 D4 1.57266 -0.00037 0.00000 -0.00954 -0.00951 1.56314 D5 -1.15022 -0.00111 0.00000 -0.02689 -0.02685 -1.17707 D6 -2.95935 0.00067 0.00000 -0.00887 -0.00897 -2.96833 D7 -2.70845 -0.00019 0.00000 -0.00826 -0.00820 -2.71665 D8 0.85185 -0.00093 0.00000 -0.02561 -0.02553 0.82632 D9 -0.95728 0.00085 0.00000 -0.00759 -0.00766 -0.96494 D10 -0.05029 -0.00035 0.00000 0.01178 0.01185 -0.03844 D11 2.04785 -0.00022 0.00000 0.00460 0.00465 2.05250 D12 -2.20834 0.00003 0.00000 0.00772 0.00781 -2.20053 D13 -2.16485 -0.00013 0.00000 0.01819 0.01820 -2.14665 D14 -0.06671 0.00000 0.00000 0.01101 0.01100 -0.05571 D15 1.96028 0.00025 0.00000 0.01413 0.01416 1.97445 D16 2.09654 -0.00051 0.00000 0.01585 0.01588 2.11242 D17 -2.08850 -0.00039 0.00000 0.00867 0.00867 -2.07983 D18 -0.06151 -0.00013 0.00000 0.01179 0.01184 -0.04967 D19 0.62497 -0.00107 0.00000 -0.01372 -0.01368 0.61130 D20 -2.69210 -0.00087 0.00000 -0.00573 -0.00585 -2.69795 D21 -2.95453 -0.00030 0.00000 0.00065 0.00086 -2.95367 D22 0.01158 -0.00011 0.00000 0.00864 0.00869 0.02027 D23 -1.15489 0.00152 0.00000 -0.00242 -0.00199 -1.15689 D24 1.81122 0.00171 0.00000 0.00558 0.00583 1.81705 D25 -1.13680 -0.00072 0.00000 0.02541 0.02618 -1.11062 D26 2.80520 -0.00054 0.00000 0.02540 0.02598 2.83118 D27 0.85959 -0.00080 0.00000 0.04144 0.04075 0.90034 D28 0.97988 -0.00005 0.00000 0.02752 0.02830 1.00818 D29 -1.36130 0.00014 0.00000 0.02751 0.02810 -1.33320 D30 2.97627 -0.00013 0.00000 0.04355 0.04287 3.01914 D31 3.09848 0.00043 0.00000 0.03717 0.03778 3.13626 D32 0.75729 0.00061 0.00000 0.03715 0.03758 0.79488 D33 -1.18831 0.00034 0.00000 0.05319 0.05236 -1.13596 D34 0.64403 -0.00035 0.00000 -0.01995 -0.01994 0.62409 D35 -1.47260 0.00003 0.00000 -0.01429 -0.01432 -1.48693 D36 2.80546 -0.00022 0.00000 -0.01582 -0.01589 2.78957 D37 -2.92101 -0.00026 0.00000 -0.02593 -0.02598 -2.94699 D38 1.24553 0.00012 0.00000 -0.02027 -0.02036 1.22518 D39 -0.75959 -0.00013 0.00000 -0.02180 -0.02193 -0.78151 D40 -1.12169 -0.00134 0.00000 -0.02452 -0.02418 -1.14587 D41 3.04486 -0.00096 0.00000 -0.01885 -0.01856 3.02630 D42 1.03973 -0.00121 0.00000 -0.02038 -0.02013 1.01961 D43 -0.64310 0.00051 0.00000 0.01152 0.01147 -0.63163 D44 2.67775 0.00066 0.00000 0.00729 0.00741 2.68517 D45 2.94466 0.00064 0.00000 0.02141 0.02121 2.96587 D46 -0.01767 0.00079 0.00000 0.01718 0.01715 -0.00052 D47 1.18683 -0.00186 0.00000 -0.01912 -0.01955 1.16727 D48 -1.77551 -0.00172 0.00000 -0.02335 -0.02361 -1.79911 D49 -2.90408 0.00018 0.00000 0.04404 0.04346 -2.86062 D50 1.04012 0.00090 0.00000 0.04814 0.04740 1.08752 D51 -0.96377 0.00112 0.00000 0.05141 0.05203 -0.91174 D52 1.26718 0.00038 0.00000 0.03970 0.03939 1.30657 D53 -1.07181 0.00110 0.00000 0.04381 0.04333 -1.02847 D54 -3.07570 0.00132 0.00000 0.04707 0.04795 -3.02774 D55 -0.85394 -0.00076 0.00000 0.02867 0.02799 -0.82595 D56 3.09027 -0.00004 0.00000 0.03278 0.03193 3.12220 D57 1.08638 0.00018 0.00000 0.03604 0.03655 1.12293 D58 -0.00452 0.00046 0.00000 0.00481 0.00480 0.00028 D59 2.95941 0.00029 0.00000 0.00917 0.00899 2.96840 D60 -2.97189 0.00029 0.00000 -0.00366 -0.00348 -2.97537 D61 -0.00796 0.00013 0.00000 0.00071 0.00071 -0.00725 D62 0.04766 0.00001 0.00000 -0.03950 -0.03946 0.00820 D63 1.88711 0.00009 0.00000 -0.07669 -0.07658 1.81053 D64 -1.87565 0.00083 0.00000 -0.03980 -0.04005 -1.91570 D65 -1.77668 -0.00117 0.00000 -0.05976 -0.05982 -1.83650 D66 0.06277 -0.00109 0.00000 -0.09696 -0.09694 -0.03417 D67 2.58319 -0.00035 0.00000 -0.06006 -0.06041 2.52278 D68 1.95177 -0.00099 0.00000 -0.02849 -0.02836 1.92341 D69 -2.49196 -0.00091 0.00000 -0.06568 -0.06548 -2.55744 D70 0.02846 -0.00017 0.00000 -0.02879 -0.02896 -0.00049 D71 2.06514 -0.00256 0.00000 -0.08780 -0.08825 1.97688 D72 -2.62751 0.00036 0.00000 -0.03019 -0.03035 -2.65786 D73 0.05727 -0.00041 0.00000 -0.05868 -0.05863 -0.00136 D74 -2.06136 -0.00124 0.00000 0.06819 0.06866 -1.99270 D75 -0.10260 0.00069 0.00000 0.10475 0.10474 0.00214 D76 2.55710 0.00096 0.00000 0.13699 0.13707 2.69417 D77 0.13524 -0.00083 0.00000 -0.13854 -0.13816 -0.00292 D78 -1.88947 -0.00110 0.00000 -0.14297 -0.14245 -2.03192 D79 2.18422 -0.00103 0.00000 -0.14177 -0.14198 2.04223 D80 -0.11812 0.00079 0.00000 0.12086 0.12076 0.00263 D81 1.90816 0.00110 0.00000 0.12266 0.12234 2.03050 D82 -2.16716 0.00110 0.00000 0.12400 0.12441 -2.04275 Item Value Threshold Converged? Maximum Force 0.007579 0.000450 NO RMS Force 0.001203 0.000300 NO Maximum Displacement 0.354921 0.001800 NO RMS Displacement 0.058960 0.001200 NO Predicted change in Energy=-1.742279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493641 -0.822707 1.338125 2 6 0 -0.946667 -1.404490 0.022516 3 6 0 -0.863448 1.303988 -0.002037 4 6 0 -0.475488 0.717541 1.332733 5 1 0 -1.176070 -1.187344 2.133276 6 1 0 0.508397 -1.220775 1.600377 7 1 0 -1.193912 1.100300 2.088007 8 1 0 0.519280 1.095255 1.641236 9 6 0 -1.877132 -0.727164 -0.759921 10 6 0 -1.836806 0.677899 -0.774754 11 1 0 -0.678579 2.374177 -0.099157 12 1 0 -0.827385 -2.483177 -0.069855 13 6 0 0.800307 0.598192 -1.152634 14 1 0 0.559573 1.304648 -1.925566 15 6 0 0.760279 -0.802465 -1.131501 16 1 0 0.458365 -1.530928 -1.858387 17 6 0 2.565435 -0.138808 0.142457 18 8 0 1.828721 -1.289860 -0.348321 19 8 0 1.898713 1.039394 -0.380196 20 1 0 3.579058 -0.176022 -0.280454 21 1 0 2.504285 -0.121617 1.237712 22 1 0 -2.433473 1.235497 -1.489094 23 1 0 -2.512421 -1.259970 -1.460799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508155 0.000000 3 C 2.540791 2.709867 0.000000 4 C 1.540364 2.538049 1.508656 0.000000 5 H 1.109475 2.134265 3.296062 2.181804 0.000000 6 H 1.109646 2.154207 3.290002 2.190144 1.767067 7 H 2.179600 3.255972 2.125789 1.110440 2.288161 8 H 2.190083 3.319334 2.157743 1.107883 2.885580 9 C 2.514950 1.391669 2.393223 2.903615 3.012283 10 C 2.918933 2.400902 1.391583 2.509236 3.517434 11 H 3.509993 3.790119 1.090374 2.199090 4.232693 12 H 2.202488 1.089186 3.787943 3.512219 2.579642 13 C 3.145971 2.905793 2.142452 2.796238 4.229824 14 H 4.035664 3.661040 2.392688 3.468798 5.069190 15 C 2.769797 2.146591 2.889520 3.148013 3.815278 16 H 3.409631 2.351149 3.637303 4.013844 4.326986 17 C 3.354890 3.735130 3.722872 3.375989 4.365964 18 O 2.907868 2.802399 3.754428 3.487833 3.898410 19 O 3.484739 3.772391 2.800456 2.945258 4.553042 20 H 4.429998 4.699268 4.690822 4.454231 5.427717 21 H 3.080449 3.877052 3.861470 3.097137 3.934821 22 H 3.999040 3.386013 2.163563 3.473426 4.535723 23 H 3.478599 2.161642 3.379493 3.982897 3.835164 6 7 8 9 10 6 H 0.000000 7 H 2.919422 0.000000 8 H 2.316416 1.770496 0.000000 9 C 3.391962 3.452117 3.850916 0.000000 10 C 3.840077 2.964311 3.400344 1.405720 0.000000 11 H 4.149820 2.583025 2.469712 3.389905 2.162240 12 H 2.483475 4.199050 4.188856 2.159106 3.392376 13 C 3.312540 3.838069 2.851623 3.013216 2.665242 14 H 4.337356 4.384659 3.573170 3.380018 2.731267 15 C 2.775172 4.219551 3.368603 2.664522 3.010581 16 H 3.473002 5.022689 4.375832 2.703185 3.364668 17 C 2.743645 4.410582 2.820637 4.571307 4.570341 18 O 2.354878 4.559042 3.370718 3.770860 4.182106 19 O 3.311195 3.957280 2.447885 4.185920 3.773654 20 H 3.749399 5.479037 3.830310 5.504875 5.505007 21 H 2.307215 3.986570 2.363017 4.853250 4.851218 22 H 4.922672 3.788197 4.305506 2.166390 1.084992 23 H 4.300892 4.461319 4.935678 1.085681 2.163896 11 12 13 14 15 11 H 0.000000 12 H 4.859721 0.000000 13 C 2.539890 3.649195 0.000000 14 H 2.452078 4.440150 1.074457 0.000000 15 C 3.636909 2.544122 1.401389 2.260697 0.000000 16 H 4.431409 2.399745 2.268957 2.838177 1.072462 17 C 4.110608 4.129451 2.310001 3.222385 2.306945 18 O 4.446775 2.925140 2.295494 3.290883 1.411556 19 O 2.916002 4.465023 1.413441 2.061995 2.291929 20 H 4.966273 4.978359 3.013563 3.743804 3.010353 21 H 4.259910 4.287974 3.022486 3.977746 3.019649 22 H 2.511607 4.292120 3.313110 3.025495 3.805419 23 H 4.292327 2.504058 3.810761 4.028700 3.320891 16 17 18 19 20 16 H 0.000000 17 C 3.221975 0.000000 18 O 2.053360 1.452079 0.000000 19 O 3.296393 1.451152 2.330524 0.000000 20 H 3.750249 1.098941 2.075794 2.076233 0.000000 21 H 3.969606 1.097095 2.082470 2.081416 1.860894 22 H 4.018982 5.435048 5.083806 4.476153 6.293149 23 H 3.009496 5.441696 4.481519 5.090470 6.298752 21 22 23 21 H 0.000000 22 H 5.801610 0.000000 23 H 5.809057 2.496876 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 0.705230 0.802437 1.417153 2 6 0 1.097202 1.357976 0.070948 3 6 0 1.085620 -1.351346 0.124039 4 6 0 0.728081 -0.737295 1.454886 5 1 0 1.404510 1.207039 2.177573 6 1 0 -0.297517 1.181872 1.703234 7 1 0 1.481935 -1.079747 2.194824 8 1 0 -0.245081 -1.131565 1.808315 9 6 0 2.018085 0.682824 -0.724594 10 6 0 2.014848 -0.722663 -0.699245 11 1 0 0.926205 -2.428275 0.063005 12 1 0 0.946034 2.430162 -0.046910 13 6 0 -0.634852 -0.721711 -0.986654 14 1 0 -0.401943 -1.443468 -1.747758 15 6 0 -0.631578 0.679546 -1.005577 16 1 0 -0.374326 1.394537 -1.762401 17 6 0 -2.373640 0.006176 0.348598 18 8 0 -1.685206 1.161373 -0.199226 19 8 0 -1.693962 -1.168873 -0.164372 20 1 0 -3.401791 0.005204 -0.039445 21 1 0 -2.274563 0.021780 1.441099 22 1 0 2.601382 -1.284833 -1.418377 23 1 0 2.614519 1.211632 -1.461705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8978341 1.0973265 1.0232614 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2495755138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 -0.016698 0.007493 -0.004556 Ang= -2.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.521722401839E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9999 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 0.000548618 -0.000602709 -0.000617577 2 6 -0.000197452 0.001572767 0.000007118 3 6 0.000528792 0.000759729 -0.000226933 4 6 0.000277108 0.000153149 -0.000734771 5 1 -0.000338171 0.000112734 -0.000248619 6 1 -0.000195890 -0.000137985 -0.000109202 7 1 0.000199137 0.000001856 0.000254788 8 1 0.000198708 -0.000014152 -0.000465380 9 6 -0.000918795 -0.000249167 0.000027430 10 6 0.000717209 -0.000822637 -0.000150736 11 1 0.000433677 -0.000540474 -0.000482092 12 1 0.000235839 -0.000022485 0.000297417 13 6 -0.000929782 -0.000173746 0.001676477 14 1 -0.000901560 0.000031461 0.001146650 15 6 -0.000876909 -0.001511002 0.000584275 16 1 -0.000271140 0.000458181 -0.001167222 17 6 0.000377350 0.000049187 0.000728263 18 8 0.000914524 0.000356351 -0.000114985 19 8 0.000253513 0.000608377 -0.000598274 20 1 0.000053603 0.000038411 0.000262570 21 1 -0.000229136 0.000045752 -0.000002786 22 1 -0.000014699 -0.000054608 0.000011037 23 1 0.000135458 -0.000058990 -0.000077447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001676477 RMS 0.000566966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002592082 RMS 0.000378361 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 8 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11692 0.00109 0.00210 0.00277 0.00408 Eigenvalues --- 0.00980 0.01326 0.01446 0.01670 0.02072 Eigenvalues --- 0.02197 0.02615 0.02655 0.02916 0.02934 Eigenvalues --- 0.03033 0.03139 0.03334 0.03514 0.03731 Eigenvalues --- 0.03787 0.04178 0.04777 0.05231 0.05722 Eigenvalues --- 0.05931 0.05969 0.06397 0.06607 0.07183 Eigenvalues --- 0.07952 0.08533 0.08754 0.08807 0.09019 Eigenvalues --- 0.09371 0.10036 0.10890 0.13970 0.19322 Eigenvalues --- 0.21939 0.22537 0.23632 0.23916 0.25052 Eigenvalues --- 0.25112 0.25216 0.25251 0.25390 0.25565 Eigenvalues --- 0.26117 0.26899 0.27459 0.28211 0.29596 Eigenvalues --- 0.29845 0.29992 0.31452 0.33449 0.37319 Eigenvalues --- 0.39973 0.47758 0.50911 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R18 R5 1 0.60772 0.59732 0.14879 -0.13638 -0.12643 R9 D44 D20 D69 D67 1 -0.12446 0.12292 -0.11813 -0.11680 0.10642 RFO step: Lambda0=1.571044250D-05 Lambda=-1.13554769D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05754642 RMS(Int)= 0.00260764 Iteration 2 RMS(Cart)= 0.00322824 RMS(Int)= 0.00062662 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00062659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85000 -0.00097 0.00000 -0.00405 -0.00404 2.84596 R2 2.91087 0.00011 0.00000 0.00256 0.00190 2.91277 R3 2.09660 -0.00001 0.00000 0.00279 0.00279 2.09940 R4 2.09693 -0.00015 0.00000 -0.00338 -0.00338 2.09355 R5 2.62987 -0.00008 0.00000 -0.01036 -0.01026 2.61961 R6 2.05826 0.00002 0.00000 -0.00041 -0.00041 2.05785 R7 4.05647 -0.00031 0.00000 0.11795 0.11811 4.17458 R8 2.85095 -0.00075 0.00000 -0.00257 -0.00309 2.84786 R9 2.62971 0.00030 0.00000 0.00394 0.00421 2.63392 R10 2.06051 -0.00041 0.00000 -0.00146 -0.00146 2.05905 R11 4.04865 -0.00259 0.00000 -0.14261 -0.14261 3.90604 R12 2.09843 0.00005 0.00000 -0.00181 -0.00181 2.09662 R13 2.09360 0.00004 0.00000 0.00180 0.00180 2.09539 R14 2.65643 -0.00017 0.00000 0.00034 0.00073 2.65715 R15 2.05164 0.00000 0.00000 0.00009 0.00009 2.05173 R16 2.05034 -0.00003 0.00000 -0.00013 -0.00013 2.05021 R17 2.03043 -0.00060 0.00000 -0.00042 -0.00042 2.03001 R18 2.64824 -0.00012 0.00000 -0.00352 -0.00318 2.64506 R19 2.67102 0.00028 0.00000 0.00271 0.00286 2.67388 R20 2.02666 0.00056 0.00000 0.00116 0.00116 2.02782 R21 2.66745 0.00085 0.00000 -0.01001 -0.01011 2.65735 R22 2.74403 0.00048 0.00000 0.00435 0.00419 2.74823 R23 2.74228 0.00028 0.00000 0.00008 0.00010 2.74238 R24 2.07670 -0.00005 0.00000 -0.00282 -0.00282 2.07388 R25 2.07321 0.00001 0.00000 0.00241 0.00241 2.07562 A1 1.96732 0.00016 0.00000 0.00427 0.00437 1.97170 A2 1.88983 -0.00009 0.00000 -0.01097 -0.01101 1.87881 A3 1.91669 -0.00025 0.00000 0.00479 0.00470 1.92138 A4 1.91600 -0.00011 0.00000 -0.00677 -0.00663 1.90937 A5 1.92719 0.00015 0.00000 0.00540 0.00513 1.93231 A6 1.84228 0.00013 0.00000 0.00280 0.00285 1.84513 A7 2.09848 0.00035 0.00000 0.00616 0.00611 2.10459 A8 2.00769 -0.00024 0.00000 -0.00654 -0.00717 2.00051 A9 1.69302 -0.00079 0.00000 -0.01480 -0.01441 1.67861 A10 2.10313 -0.00008 0.00000 0.01229 0.01249 2.11562 A11 1.66384 0.00054 0.00000 -0.01176 -0.01229 1.65155 A12 1.71638 0.00012 0.00000 -0.00259 -0.00240 1.71398 A13 2.09008 0.00005 0.00000 0.00501 0.00523 2.09531 A14 2.00064 0.00017 0.00000 0.00132 0.00087 2.00151 A15 1.71873 -0.00073 0.00000 -0.02292 -0.02306 1.69567 A16 2.10681 0.00002 0.00000 -0.00631 -0.00606 2.10075 A17 1.66770 0.00035 0.00000 0.03486 0.03462 1.70232 A18 1.71513 -0.00019 0.00000 -0.01383 -0.01357 1.70156 A19 1.97008 -0.00012 0.00000 -0.00531 -0.00578 1.96430 A20 1.91204 -0.00015 0.00000 0.00303 0.00336 1.91540 A21 1.92892 0.00022 0.00000 0.00053 0.00039 1.92931 A22 1.87696 0.00021 0.00000 0.01183 0.01196 1.88892 A23 1.92276 -0.00019 0.00000 -0.00921 -0.00907 1.91369 A24 1.84835 0.00003 0.00000 -0.00013 -0.00017 1.84818 A25 2.06375 -0.00044 0.00000 -0.00712 -0.00758 2.05616 A26 2.11219 0.00013 0.00000 0.00302 0.00323 2.11543 A27 2.09498 0.00029 0.00000 0.00441 0.00465 2.09962 A28 2.05320 0.00028 0.00000 0.00620 0.00591 2.05911 A29 2.11650 -0.00008 0.00000 -0.00402 -0.00388 2.11262 A30 2.10001 -0.00020 0.00000 -0.00290 -0.00277 2.09723 A31 1.56654 -0.00084 0.00000 -0.04384 -0.04390 1.52264 A32 1.87442 0.00080 0.00000 0.04567 0.04538 1.91980 A33 1.77946 -0.00035 0.00000 0.02215 0.02247 1.80193 A34 2.29376 -0.00004 0.00000 0.00094 0.00148 2.29524 A35 1.94122 -0.00010 0.00000 -0.01512 -0.01428 1.92694 A36 1.90280 0.00031 0.00000 0.00098 -0.00094 1.90187 A37 1.88718 -0.00066 0.00000 -0.04422 -0.04433 1.84284 A38 1.52079 0.00056 0.00000 -0.00438 -0.00554 1.51526 A39 1.77908 0.00048 0.00000 0.02978 0.03007 1.80915 A40 2.31408 -0.00041 0.00000 -0.01627 -0.01724 2.29684 A41 1.90907 -0.00034 0.00000 0.00150 0.00121 1.91027 A42 1.93329 0.00065 0.00000 0.03149 0.03208 1.96537 A43 1.86373 -0.00026 0.00000 -0.00199 -0.00509 1.85865 A44 1.88709 0.00009 0.00000 -0.00147 -0.00058 1.88652 A45 1.89817 0.00010 0.00000 -0.00002 0.00050 1.89867 A46 1.88879 0.00005 0.00000 0.00269 0.00341 1.89220 A47 1.89782 0.00002 0.00000 -0.00018 0.00051 1.89833 A48 2.02209 -0.00002 0.00000 0.00073 0.00069 2.02278 A49 1.87323 0.00019 0.00000 0.00149 -0.00272 1.87051 A50 1.87594 0.00010 0.00000 -0.00247 -0.00602 1.86993 D1 -0.55996 0.00000 0.00000 -0.02243 -0.02257 -0.58253 D2 2.98301 -0.00008 0.00000 -0.05590 -0.05605 2.92695 D3 1.19175 0.00024 0.00000 -0.04398 -0.04460 1.14715 D4 1.56314 -0.00010 0.00000 -0.03584 -0.03573 1.52742 D5 -1.17707 -0.00018 0.00000 -0.06931 -0.06921 -1.24629 D6 -2.96833 0.00014 0.00000 -0.05740 -0.05776 -3.02609 D7 -2.71665 -0.00013 0.00000 -0.03600 -0.03593 -2.75258 D8 0.82632 -0.00021 0.00000 -0.06948 -0.06942 0.75690 D9 -0.96494 0.00011 0.00000 -0.05756 -0.05797 -1.02291 D10 -0.03844 0.00002 0.00000 0.03965 0.03967 0.00123 D11 2.05250 0.00011 0.00000 0.05326 0.05336 2.10586 D12 -2.20053 0.00019 0.00000 0.05521 0.05539 -2.14514 D13 -2.14665 0.00010 0.00000 0.05552 0.05539 -2.09126 D14 -0.05571 0.00020 0.00000 0.06913 0.06908 0.01337 D15 1.97445 0.00028 0.00000 0.07108 0.07111 2.04556 D16 2.11242 -0.00007 0.00000 0.05298 0.05288 2.16530 D17 -2.07983 0.00002 0.00000 0.06658 0.06657 -2.01326 D18 -0.04967 0.00010 0.00000 0.06853 0.06860 0.01893 D19 0.61130 -0.00010 0.00000 -0.01640 -0.01645 0.59484 D20 -2.69795 -0.00025 0.00000 -0.01394 -0.01402 -2.71197 D21 -2.95367 -0.00004 0.00000 0.01451 0.01464 -2.93903 D22 0.02027 -0.00020 0.00000 0.01697 0.01707 0.03734 D23 -1.15689 0.00042 0.00000 0.00693 0.00682 -1.15006 D24 1.81705 0.00027 0.00000 0.00939 0.00926 1.82631 D25 -1.11062 -0.00023 0.00000 0.02832 0.02820 -1.08242 D26 2.83118 0.00014 0.00000 0.05866 0.05807 2.88925 D27 0.90034 -0.00065 0.00000 0.02660 0.02539 0.92573 D28 1.00818 0.00009 0.00000 0.02954 0.02964 1.03782 D29 -1.33320 0.00047 0.00000 0.05988 0.05950 -1.27370 D30 3.01914 -0.00032 0.00000 0.02782 0.02682 3.04597 D31 3.13626 0.00017 0.00000 0.03897 0.03924 -3.10768 D32 0.79488 0.00054 0.00000 0.06931 0.06910 0.86398 D33 -1.13596 -0.00025 0.00000 0.03724 0.03642 -1.09953 D34 0.62409 -0.00040 0.00000 -0.03489 -0.03475 0.58934 D35 -1.48693 -0.00029 0.00000 -0.04344 -0.04351 -1.53044 D36 2.78957 -0.00034 0.00000 -0.04504 -0.04513 2.74444 D37 -2.94699 0.00016 0.00000 -0.03651 -0.03625 -2.98324 D38 1.22518 0.00027 0.00000 -0.04507 -0.04501 1.18016 D39 -0.78151 0.00022 0.00000 -0.04666 -0.04663 -0.82815 D40 -1.14587 -0.00037 0.00000 -0.06339 -0.06287 -1.20874 D41 3.02630 -0.00027 0.00000 -0.07195 -0.07163 2.95467 D42 1.01961 -0.00032 0.00000 -0.07355 -0.07325 0.94636 D43 -0.63163 0.00039 0.00000 -0.00366 -0.00366 -0.63529 D44 2.68517 0.00039 0.00000 0.00129 0.00127 2.68644 D45 2.96587 -0.00024 0.00000 -0.00406 -0.00401 2.96186 D46 -0.00052 -0.00024 0.00000 0.00089 0.00092 0.00040 D47 1.16727 -0.00024 0.00000 -0.00819 -0.00823 1.15905 D48 -1.79911 -0.00024 0.00000 -0.00323 -0.00330 -1.80241 D49 -2.86062 0.00015 0.00000 0.04239 0.04229 -2.81833 D50 1.08752 0.00032 0.00000 0.04676 0.04710 1.13462 D51 -0.91174 -0.00017 0.00000 0.01873 0.01886 -0.89289 D52 1.30657 0.00017 0.00000 0.03377 0.03392 1.34049 D53 -1.02847 0.00034 0.00000 0.03814 0.03873 -0.98975 D54 -3.02774 -0.00015 0.00000 0.01011 0.01049 -3.01725 D55 -0.82595 0.00011 0.00000 0.03501 0.03505 -0.79090 D56 3.12220 0.00029 0.00000 0.03939 0.03986 -3.12113 D57 1.12293 -0.00021 0.00000 0.01136 0.01162 1.13455 D58 0.00028 -0.00011 0.00000 0.02732 0.02725 0.02753 D59 2.96840 -0.00010 0.00000 0.02229 0.02224 2.99063 D60 -2.97537 0.00005 0.00000 0.02501 0.02497 -2.95041 D61 -0.00725 0.00006 0.00000 0.01998 0.01995 0.01270 D62 0.00820 0.00000 0.00000 -0.03170 -0.03223 -0.02403 D63 1.81053 -0.00008 0.00000 -0.09228 -0.09232 1.71821 D64 -1.91570 -0.00006 0.00000 -0.04514 -0.04575 -1.96145 D65 -1.83650 0.00044 0.00000 -0.01448 -0.01476 -1.85125 D66 -0.03417 0.00036 0.00000 -0.07506 -0.07485 -0.10901 D67 2.52278 0.00037 0.00000 -0.02792 -0.02827 2.49451 D68 1.92341 0.00013 0.00000 0.01614 0.01624 1.93965 D69 -2.55744 0.00005 0.00000 -0.04445 -0.04385 -2.60130 D70 -0.00049 0.00006 0.00000 0.00269 0.00272 0.00223 D71 1.97688 0.00064 0.00000 -0.03309 -0.03315 1.94373 D72 -2.65786 -0.00045 0.00000 -0.07598 -0.07601 -2.73387 D73 -0.00136 -0.00022 0.00000 -0.09513 -0.09512 -0.09648 D74 -1.99270 0.00077 0.00000 0.12575 0.12589 -1.86682 D75 0.00214 0.00012 0.00000 0.09072 0.09062 0.09276 D76 2.69417 -0.00016 0.00000 0.11211 0.11210 2.80627 D77 -0.00292 -0.00026 0.00000 -0.14624 -0.14616 -0.14908 D78 -2.03192 -0.00022 0.00000 -0.14761 -0.14723 -2.17915 D79 2.04223 -0.00032 0.00000 -0.14753 -0.14803 1.89420 D80 0.00263 0.00029 0.00000 0.14807 0.14763 0.15027 D81 2.03050 0.00029 0.00000 0.14667 0.14603 2.17653 D82 -2.04275 0.00030 0.00000 0.14926 0.14951 -1.89324 Item Value Threshold Converged? Maximum Force 0.002592 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.320051 0.001800 NO RMS Displacement 0.057573 0.001200 NO Predicted change in Energy=-7.662395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484453 -0.822976 1.334474 2 6 0 -0.962368 -1.419034 0.036627 3 6 0 -0.839499 1.284284 -0.029946 4 6 0 -0.412599 0.716312 1.299066 5 1 0 -1.190143 -1.141197 2.131314 6 1 0 0.497082 -1.254759 1.612863 7 1 0 -1.070664 1.140432 2.085211 8 1 0 0.612256 1.063637 1.541041 9 6 0 -1.889931 -0.750599 -0.747261 10 6 0 -1.838928 0.654402 -0.769606 11 1 0 -0.656628 2.351891 -0.148298 12 1 0 -0.826037 -2.496327 -0.045258 13 6 0 0.776385 0.610611 -1.128818 14 1 0 0.513213 1.344110 -1.868213 15 6 0 0.777657 -0.788502 -1.169538 16 1 0 0.435464 -1.479837 -1.915492 17 6 0 2.524729 -0.132554 0.178593 18 8 0 1.878920 -1.277063 -0.444315 19 8 0 1.888560 1.049738 -0.372291 20 1 0 3.579926 -0.130831 -0.122988 21 1 0 2.334921 -0.164551 1.259965 22 1 0 -2.449545 1.210939 -1.472792 23 1 0 -2.530926 -1.286559 -1.440575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506020 0.000000 3 C 2.535398 2.706928 0.000000 4 C 1.541371 2.540808 1.507020 0.000000 5 H 1.110953 2.125273 3.267561 2.178887 0.000000 6 H 1.107857 2.154414 3.306360 2.193425 1.768733 7 H 2.182251 3.280136 2.132609 1.109482 2.285219 8 H 2.191974 3.302478 2.150414 1.108835 2.908325 9 C 2.512813 1.386239 2.399729 2.919212 2.988053 10 C 2.905925 2.391131 1.393810 2.513494 3.472813 11 H 3.508281 3.787816 1.089602 2.197619 4.205107 12 H 2.195551 1.088967 3.780666 3.507020 2.589675 13 C 3.116519 2.915644 2.066987 2.705453 4.191005 14 H 3.993595 3.666158 2.283119 3.359005 5.007433 15 C 2.804315 2.209093 2.865363 3.126529 3.859048 16 H 3.440929 2.401750 3.580668 3.984429 4.374233 17 C 3.296652 3.719547 3.656357 3.256367 4.316335 18 O 2.992627 2.885200 3.757926 3.501997 4.008924 19 O 3.471497 3.793394 2.759442 2.863554 4.532840 20 H 4.372920 4.724127 4.641392 4.322053 5.371803 21 H 2.896194 3.733952 3.720207 2.885535 3.760207 22 H 3.984864 3.377396 2.163200 3.475199 4.484219 23 H 3.479060 2.158715 3.385267 4.000555 3.818012 6 7 8 9 10 6 H 0.000000 7 H 2.901358 0.000000 8 H 2.322367 1.770379 0.000000 9 C 3.394436 3.502869 3.845611 0.000000 10 C 3.844216 2.996070 3.393356 1.406104 0.000000 11 H 4.176202 2.574417 2.474577 3.391937 2.159936 12 H 2.457946 4.221937 4.154320 2.161537 3.387878 13 C 3.327827 3.744634 2.712991 3.017899 2.640230 14 H 4.344223 4.263767 3.422205 3.379266 2.686113 15 C 2.835114 4.210756 3.287098 2.701070 3.014703 16 H 3.536064 5.013966 4.295130 2.702594 3.322784 17 C 2.725404 4.264098 2.635277 4.552846 4.534300 18 O 2.478297 4.576334 3.320384 3.817483 4.202234 19 O 3.344810 3.847668 2.299996 4.202239 3.769392 20 H 3.712185 5.302852 3.605940 5.540140 5.513500 21 H 2.165813 3.739254 2.134250 4.713998 4.712840 22 H 4.927834 3.816500 4.298781 2.164994 1.084923 23 H 4.300387 4.522589 4.928798 1.085731 2.167116 11 12 13 14 15 11 H 0.000000 12 H 4.852270 0.000000 13 C 2.459065 3.659907 0.000000 14 H 2.311332 4.457096 1.074236 0.000000 15 C 3.600301 2.598558 1.399706 2.259670 0.000000 16 H 4.358644 2.474351 2.259437 2.825413 1.073075 17 C 4.049735 4.106722 2.306149 3.227405 2.302169 18 O 4.436884 2.993768 2.290730 3.280730 1.406208 19 O 2.867710 4.477785 1.414956 2.053294 2.291033 20 H 4.910492 5.001412 3.069409 3.824393 3.062761 21 H 4.155123 4.139135 2.955706 3.921756 2.952435 22 H 2.504118 4.291556 3.299293 2.991994 3.808485 23 H 4.292003 2.513383 3.825539 4.045995 3.356820 16 17 18 19 20 16 H 0.000000 17 C 3.250445 0.000000 18 O 2.071001 1.454299 0.000000 19 O 3.300259 1.451205 2.327935 0.000000 20 H 3.862710 1.097449 2.076179 2.077646 0.000000 21 H 3.927015 1.098370 2.085711 2.082785 1.861111 22 H 3.969829 5.410679 5.097405 4.478420 6.322724 23 H 3.010377 5.432594 4.520992 5.111885 6.357220 21 22 23 21 H 0.000000 22 H 5.679001 0.000000 23 H 5.676996 2.499031 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 0.704837 0.742706 1.451572 2 6 0 1.138050 1.351349 0.143912 3 6 0 1.043998 -1.352799 0.065183 4 6 0 0.649465 -0.797090 1.409297 5 1 0 1.429720 1.064652 2.229462 6 1 0 -0.273035 1.161621 1.760805 7 1 0 1.334864 -1.217913 2.173553 8 1 0 -0.363919 -1.157519 1.678849 9 6 0 2.049978 0.697957 -0.670413 10 6 0 2.014303 -0.707394 -0.699453 11 1 0 0.869899 -2.421775 -0.054034 12 1 0 0.987176 2.427433 0.072289 13 6 0 -0.610670 -0.691756 -0.982447 14 1 0 -0.360779 -1.418103 -1.733419 15 6 0 -0.629009 0.707452 -1.014963 16 1 0 -0.316502 1.406769 -1.766483 17 6 0 -2.328620 0.024031 0.379398 18 8 0 -1.714216 1.179306 -0.255290 19 8 0 -1.695342 -1.147812 -0.196571 20 1 0 -3.392045 0.011811 0.108524 21 1 0 -2.107854 0.052272 1.454982 22 1 0 2.610513 -1.252991 -1.423273 23 1 0 2.664435 1.245064 -1.378882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9050178 1.1032647 1.0280179 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9112339385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.014744 0.004815 0.005411 Ang= -1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.463130088326E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9999 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 -0.000955797 0.000016836 0.000694322 2 6 0.003492897 -0.002011216 0.000494115 3 6 0.000552814 -0.000484217 0.000257952 4 6 -0.001064420 -0.000911389 0.001934800 5 1 0.000178501 -0.000012816 0.000178687 6 1 0.000127830 0.000036683 -0.000171136 7 1 -0.000088273 -0.000163217 0.000014329 8 1 -0.000299728 0.000542119 0.001293996 9 6 -0.000480674 0.001421241 -0.000240425 10 6 -0.001613504 -0.000639065 -0.001287192 11 1 -0.000870018 0.001301825 0.000677496 12 1 -0.000285212 0.000197266 -0.000548772 13 6 -0.000749337 0.004280138 -0.002331378 14 1 0.001550028 -0.000200827 -0.002980425 15 6 -0.002925548 -0.001360812 -0.000603433 16 1 0.000985452 -0.000760034 0.001473904 17 6 0.001738265 -0.000254679 -0.000737852 18 8 -0.001213457 -0.000778142 0.001140736 19 8 0.001944864 -0.000362658 0.000968815 20 1 -0.000149992 0.000091017 -0.000400446 21 1 0.000316838 -0.000249217 0.000181560 22 1 -0.000105506 0.000078162 0.000036531 23 1 -0.000086023 0.000223004 -0.000046185 ------------------------------------------------------------------- Cartesian Forces: Max 0.004280138 RMS 0.001198899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004280748 RMS 0.000866802 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 8 9 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11696 -0.00054 0.00217 0.00372 0.00469 Eigenvalues --- 0.00979 0.01296 0.01381 0.01656 0.02078 Eigenvalues --- 0.02210 0.02641 0.02690 0.02904 0.02926 Eigenvalues --- 0.03028 0.03130 0.03355 0.03519 0.03748 Eigenvalues --- 0.03948 0.04259 0.05096 0.05697 0.05727 Eigenvalues --- 0.05928 0.05995 0.06397 0.06588 0.07194 Eigenvalues --- 0.07986 0.08544 0.08753 0.08812 0.09022 Eigenvalues --- 0.09372 0.10147 0.10919 0.13974 0.19522 Eigenvalues --- 0.21952 0.22615 0.23643 0.24009 0.25056 Eigenvalues --- 0.25114 0.25216 0.25251 0.25391 0.25578 Eigenvalues --- 0.26123 0.26901 0.27467 0.28407 0.29641 Eigenvalues --- 0.29877 0.30120 0.31575 0.33438 0.37457 Eigenvalues --- 0.39982 0.47771 0.51097 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R18 R5 1 -0.60685 -0.59459 -0.14993 0.13951 0.12792 R9 D44 D20 D69 D67 1 0.12651 -0.12300 0.11699 0.11614 -0.11055 RFO step: Lambda0=1.731743249D-06 Lambda=-1.56494352D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07266165 RMS(Int)= 0.00377449 Iteration 2 RMS(Cart)= 0.00478884 RMS(Int)= 0.00101180 Iteration 3 RMS(Cart)= 0.00001982 RMS(Int)= 0.00101169 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84596 0.00057 0.00000 -0.00153 -0.00137 2.84460 R2 2.91277 0.00031 0.00000 -0.00057 0.00044 2.91321 R3 2.09940 0.00002 0.00000 0.00145 0.00145 2.10085 R4 2.09355 0.00006 0.00000 0.00004 0.00004 2.09358 R5 2.61961 0.00160 0.00000 0.00773 0.00752 2.62714 R6 2.05785 -0.00019 0.00000 -0.00674 -0.00674 2.05111 R7 4.17458 -0.00125 0.00000 0.05849 0.05824 4.23282 R8 2.84786 0.00274 0.00000 0.01007 0.01069 2.85854 R9 2.63392 0.00133 0.00000 0.01040 0.01012 2.64404 R10 2.05905 0.00106 0.00000 0.01232 0.01232 2.07137 R11 3.90604 0.00428 0.00000 -0.05117 -0.05122 3.85482 R12 2.09662 0.00000 0.00000 -0.00490 -0.00490 2.09171 R13 2.09539 0.00018 0.00000 0.00465 0.00465 2.10005 R14 2.65715 -0.00061 0.00000 -0.00804 -0.00855 2.64860 R15 2.05173 -0.00003 0.00000 0.00105 0.00105 2.05279 R16 2.05021 0.00008 0.00000 -0.00055 -0.00055 2.04966 R17 2.03001 0.00153 0.00000 0.01647 0.01647 2.04649 R18 2.64506 0.00320 0.00000 0.01652 0.01650 2.66156 R19 2.67388 0.00234 0.00000 0.02302 0.02297 2.69685 R20 2.02782 -0.00085 0.00000 -0.00650 -0.00650 2.02132 R21 2.65735 0.00031 0.00000 -0.01543 -0.01509 2.64226 R22 2.74823 0.00017 0.00000 0.00266 0.00242 2.75065 R23 2.74238 0.00074 0.00000 -0.00504 -0.00551 2.73687 R24 2.07388 -0.00003 0.00000 0.00318 0.00318 2.07706 R25 2.07562 0.00013 0.00000 -0.00196 -0.00196 2.07366 A1 1.97170 0.00018 0.00000 0.00365 0.00285 1.97455 A2 1.87881 -0.00015 0.00000 0.00279 0.00292 1.88173 A3 1.92138 0.00010 0.00000 -0.00352 -0.00315 1.91824 A4 1.90937 0.00004 0.00000 -0.00685 -0.00649 1.90287 A5 1.93231 -0.00020 0.00000 0.00227 0.00239 1.93470 A6 1.84513 0.00002 0.00000 0.00146 0.00134 1.84647 A7 2.10459 -0.00046 0.00000 -0.00206 -0.00243 2.10217 A8 2.00051 0.00028 0.00000 0.01547 0.01602 2.01654 A9 1.67861 0.00203 0.00000 0.01833 0.01732 1.69593 A10 2.11562 0.00004 0.00000 0.00589 0.00424 2.11987 A11 1.65155 -0.00118 0.00000 -0.04715 -0.04680 1.60475 A12 1.71398 -0.00041 0.00000 -0.02091 -0.02059 1.69340 A13 2.09531 -0.00056 0.00000 0.01021 0.00964 2.10496 A14 2.00151 0.00003 0.00000 -0.01547 -0.01522 1.98630 A15 1.69567 0.00187 0.00000 0.00369 0.00237 1.69804 A16 2.10075 0.00007 0.00000 -0.01559 -0.01642 2.08433 A17 1.70232 -0.00097 0.00000 0.04010 0.04037 1.74269 A18 1.70156 0.00024 0.00000 0.00258 0.00319 1.70475 A19 1.96430 -0.00015 0.00000 -0.00908 -0.00946 1.95484 A20 1.91540 0.00012 0.00000 0.01822 0.01831 1.93371 A21 1.92931 -0.00008 0.00000 -0.00670 -0.00675 1.92256 A22 1.88892 0.00012 0.00000 0.01540 0.01556 1.90448 A23 1.91369 0.00034 0.00000 -0.00638 -0.00651 1.90718 A24 1.84818 -0.00036 0.00000 -0.01099 -0.01094 1.83724 A25 2.05616 0.00064 0.00000 -0.00181 -0.00152 2.05464 A26 2.11543 -0.00006 0.00000 -0.00019 -0.00053 2.11490 A27 2.09962 -0.00056 0.00000 -0.00226 -0.00262 2.09701 A28 2.05911 -0.00024 0.00000 -0.00368 -0.00361 2.05550 A29 2.11262 0.00008 0.00000 -0.00903 -0.00935 2.10327 A30 2.09723 0.00022 0.00000 0.00664 0.00618 2.10341 A31 1.52264 0.00198 0.00000 0.10842 0.10865 1.63129 A32 1.91980 -0.00230 0.00000 -0.05572 -0.05606 1.86374 A33 1.80193 0.00208 0.00000 0.04472 0.04494 1.84687 A34 2.29524 -0.00012 0.00000 -0.04238 -0.04096 2.25428 A35 1.92694 0.00043 0.00000 0.00679 0.00193 1.92887 A36 1.90187 -0.00102 0.00000 -0.01724 -0.01886 1.88300 A37 1.84284 0.00161 0.00000 0.04354 0.04196 1.88481 A38 1.51526 -0.00129 0.00000 -0.06045 -0.06032 1.45494 A39 1.80915 -0.00012 0.00000 -0.04386 -0.04269 1.76646 A40 2.29684 0.00093 0.00000 0.02490 0.02645 2.32329 A41 1.91027 -0.00029 0.00000 0.01466 0.01348 1.92375 A42 1.96537 -0.00078 0.00000 -0.01280 -0.01490 1.95047 A43 1.85865 0.00002 0.00000 0.00862 0.00480 1.86345 A44 1.88652 0.00009 0.00000 -0.00714 -0.00588 1.88064 A45 1.89867 -0.00026 0.00000 -0.00119 -0.00072 1.89795 A46 1.89220 -0.00003 0.00000 0.00067 0.00174 1.89394 A47 1.89833 0.00014 0.00000 0.00214 0.00280 1.90113 A48 2.02278 0.00004 0.00000 -0.00212 -0.00218 2.02060 A49 1.87051 0.00099 0.00000 0.00793 0.00418 1.87469 A50 1.86993 0.00041 0.00000 0.01426 0.00963 1.87956 D1 -0.58253 -0.00014 0.00000 -0.04336 -0.04339 -0.62592 D2 2.92695 0.00022 0.00000 -0.09928 -0.09942 2.82754 D3 1.14715 -0.00037 0.00000 -0.08810 -0.08841 1.05874 D4 1.52742 -0.00008 0.00000 -0.04775 -0.04775 1.47966 D5 -1.24629 0.00028 0.00000 -0.10367 -0.10378 -1.35007 D6 -3.02609 -0.00032 0.00000 -0.09249 -0.09277 -3.11886 D7 -2.75258 -0.00009 0.00000 -0.04632 -0.04621 -2.79879 D8 0.75690 0.00027 0.00000 -0.10224 -0.10223 0.65466 D9 -1.02291 -0.00032 0.00000 -0.09106 -0.09123 -1.11413 D10 0.00123 -0.00024 0.00000 0.05906 0.05884 0.06007 D11 2.10586 -0.00010 0.00000 0.08524 0.08517 2.19103 D12 -2.14514 -0.00051 0.00000 0.07879 0.07870 -2.06644 D13 -2.09126 -0.00019 0.00000 0.05790 0.05780 -2.03346 D14 0.01337 -0.00005 0.00000 0.08408 0.08413 0.09750 D15 2.04556 -0.00047 0.00000 0.07763 0.07766 2.12322 D16 2.16530 -0.00013 0.00000 0.05889 0.05866 2.22396 D17 -2.01326 0.00001 0.00000 0.08507 0.08499 -1.92827 D18 0.01893 -0.00040 0.00000 0.07861 0.07852 0.09745 D19 0.59484 0.00055 0.00000 -0.00407 -0.00416 0.59068 D20 -2.71197 0.00066 0.00000 -0.03341 -0.03371 -2.74568 D21 -2.93903 0.00020 0.00000 0.05741 0.05757 -2.88146 D22 0.03734 0.00031 0.00000 0.02807 0.02802 0.06536 D23 -1.15006 -0.00103 0.00000 0.00371 0.00438 -1.14568 D24 1.82631 -0.00092 0.00000 -0.02562 -0.02517 1.80114 D25 -1.08242 0.00059 0.00000 0.06855 0.07048 -1.01194 D26 2.88925 -0.00027 0.00000 0.05426 0.05570 2.94495 D27 0.92573 0.00085 0.00000 0.08372 0.08303 1.00877 D28 1.03782 0.00024 0.00000 0.06108 0.06237 1.10019 D29 -1.27370 -0.00061 0.00000 0.04680 0.04759 -1.22611 D30 3.04597 0.00051 0.00000 0.07626 0.07492 3.12089 D31 -3.10768 -0.00006 0.00000 0.05273 0.05448 -3.05321 D32 0.86398 -0.00091 0.00000 0.03844 0.03969 0.90368 D33 -1.09953 0.00021 0.00000 0.06790 0.06703 -1.03251 D34 0.58934 0.00068 0.00000 -0.03728 -0.03725 0.55209 D35 -1.53044 0.00054 0.00000 -0.06498 -0.06505 -1.59548 D36 2.74444 0.00072 0.00000 -0.05699 -0.05705 2.68738 D37 -2.98324 -0.00038 0.00000 -0.09104 -0.09096 -3.07420 D38 1.18016 -0.00053 0.00000 -0.11874 -0.11875 1.06142 D39 -0.82815 -0.00034 0.00000 -0.11075 -0.11075 -0.93890 D40 -1.20874 0.00082 0.00000 -0.08977 -0.08963 -1.29837 D41 2.95467 0.00067 0.00000 -0.11747 -0.11742 2.83725 D42 0.94636 0.00085 0.00000 -0.10949 -0.10943 0.83693 D43 -0.63529 -0.00046 0.00000 -0.01000 -0.00992 -0.64521 D44 2.68644 -0.00078 0.00000 0.02740 0.02753 2.71396 D45 2.96186 0.00069 0.00000 0.04629 0.04595 3.00781 D46 0.00040 0.00037 0.00000 0.08369 0.08340 0.08380 D47 1.15905 0.00100 0.00000 0.02210 0.02163 1.18068 D48 -1.80241 0.00068 0.00000 0.05950 0.05908 -1.74333 D49 -2.81833 -0.00079 0.00000 0.05701 0.05524 -2.76309 D50 1.13462 -0.00092 0.00000 0.06974 0.06818 1.20280 D51 -0.89289 0.00019 0.00000 0.09087 0.09264 -0.80024 D52 1.34049 -0.00042 0.00000 0.03640 0.03462 1.37510 D53 -0.98975 -0.00055 0.00000 0.04912 0.04756 -0.94219 D54 -3.01725 0.00056 0.00000 0.07025 0.07202 -2.94523 D55 -0.79090 -0.00032 0.00000 0.04238 0.04072 -0.75018 D56 -3.12113 -0.00044 0.00000 0.05511 0.05366 -3.06747 D57 1.13455 0.00067 0.00000 0.07623 0.07812 1.21267 D58 0.02753 -0.00001 0.00000 0.02811 0.02815 0.05567 D59 2.99063 0.00030 0.00000 -0.01062 -0.01097 2.97967 D60 -2.95041 -0.00017 0.00000 0.05696 0.05718 -2.89323 D61 0.01270 0.00014 0.00000 0.01823 0.01806 0.03076 D62 -0.02403 -0.00009 0.00000 -0.06404 -0.06357 -0.08760 D63 1.71821 0.00003 0.00000 -0.09686 -0.09702 1.62119 D64 -1.96145 -0.00061 0.00000 -0.04128 -0.04118 -2.00263 D65 -1.85125 -0.00059 0.00000 -0.14107 -0.14036 -1.99162 D66 -0.10901 -0.00047 0.00000 -0.17389 -0.17381 -0.28283 D67 2.49451 -0.00111 0.00000 -0.11831 -0.11797 2.37654 D68 1.93965 0.00062 0.00000 -0.04939 -0.04872 1.89093 D69 -2.60130 0.00074 0.00000 -0.08222 -0.08217 -2.68347 D70 0.00223 0.00011 0.00000 -0.02664 -0.02633 -0.02410 D71 1.94373 -0.00173 0.00000 0.07030 0.06874 2.01247 D72 -2.73387 0.00134 0.00000 0.20778 0.20793 -2.52594 D73 -0.09648 0.00031 0.00000 0.11905 0.11917 0.02269 D74 -1.86682 -0.00209 0.00000 -0.11142 -0.10923 -1.97604 D75 0.09276 -0.00044 0.00000 -0.07708 -0.07711 0.01565 D76 2.80627 -0.00040 0.00000 -0.02206 -0.02211 2.78416 D77 -0.14908 0.00056 0.00000 0.14733 0.14782 -0.00126 D78 -2.17915 0.00055 0.00000 0.14565 0.14626 -2.03289 D79 1.89420 0.00060 0.00000 0.15383 0.15332 2.04752 D80 0.15027 -0.00055 0.00000 -0.16256 -0.16345 -0.01319 D81 2.17653 -0.00044 0.00000 -0.16609 -0.16696 2.00957 D82 -1.89324 -0.00032 0.00000 -0.16685 -0.16662 -2.05986 Item Value Threshold Converged? Maximum Force 0.004281 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.410483 0.001800 NO RMS Displacement 0.072895 0.001200 NO Predicted change in Energy=-1.035721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552992 -0.817557 1.375099 2 6 0 -0.974155 -1.437606 0.069695 3 6 0 -0.865810 1.259109 -0.039738 4 6 0 -0.442556 0.718630 1.308195 5 1 0 -1.308813 -1.093518 2.142237 6 1 0 0.400561 -1.266978 1.715907 7 1 0 -1.057488 1.191551 2.097754 8 1 0 0.600876 1.037090 1.519891 9 6 0 -1.885161 -0.789466 -0.756559 10 6 0 -1.854614 0.611418 -0.788356 11 1 0 -0.735611 2.342592 -0.142700 12 1 0 -0.776121 -2.500205 -0.029077 13 6 0 0.791925 0.685370 -1.080822 14 1 0 0.631717 1.414046 -1.865776 15 6 0 0.760525 -0.720877 -1.152759 16 1 0 0.374519 -1.407429 -1.876473 17 6 0 2.585150 -0.156962 0.129624 18 8 0 1.835895 -1.265224 -0.444037 19 8 0 1.907330 1.058143 -0.272391 20 1 0 3.588143 -0.162204 -0.319903 21 1 0 2.552139 -0.237712 1.223484 22 1 0 -2.436532 1.158491 -1.522189 23 1 0 -2.471538 -1.339135 -1.487344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505296 0.000000 3 C 2.532225 2.701108 0.000000 4 C 1.541604 2.542800 1.512675 0.000000 5 H 1.111719 2.127397 3.239154 2.174835 0.000000 6 H 1.107877 2.151504 3.326725 2.195384 1.770256 7 H 2.193915 3.321511 2.147132 1.106887 2.299279 8 H 2.189085 3.272294 2.152418 1.111297 2.928091 9 C 2.513848 1.390221 2.397826 2.935758 2.971135 10 C 2.901160 2.389552 1.399166 2.530006 3.434106 11 H 3.510499 3.793667 1.096124 2.197323 4.166095 12 H 2.202907 1.085399 3.760399 3.501494 2.641426 13 C 3.177915 2.991614 2.039882 2.689322 4.238591 14 H 4.109362 3.802209 2.366645 3.422245 5.110548 15 C 2.850393 2.239914 2.793587 3.094492 3.908711 16 H 3.432339 2.367996 3.467339 3.915335 4.368315 17 C 3.440281 3.783160 3.734042 3.364921 4.482265 18 O 3.035860 2.861821 3.719534 3.492468 4.075228 19 O 3.505091 3.827368 2.790130 2.852277 4.561102 20 H 4.522336 4.753210 4.683623 4.435438 5.559646 21 H 3.162443 3.899452 3.939363 3.144831 4.059983 22 H 3.980800 3.378218 2.162164 3.490057 4.446494 23 H 3.485175 2.162458 3.380059 4.020722 3.819177 6 7 8 9 10 6 H 0.000000 7 H 2.883761 0.000000 8 H 2.321051 1.762939 0.000000 9 C 3.400828 3.571635 3.833916 0.000000 10 C 3.858175 3.049852 3.396856 1.401578 0.000000 11 H 4.215958 2.539318 2.500948 3.392355 2.160092 12 H 2.439344 4.269853 4.099741 2.164678 3.379623 13 C 3.433150 3.712129 2.631334 3.073610 2.663677 14 H 4.479930 4.314219 3.406727 3.524274 2.826108 15 C 2.942286 4.186692 3.202966 2.676067 2.957491 16 H 3.595219 4.959821 4.190728 2.596583 3.198246 17 C 2.919051 4.354404 2.701101 4.600985 4.598325 18 O 2.593366 4.568163 3.268476 3.764343 4.154540 19 O 3.410260 3.798096 2.218004 4.246301 3.823350 20 H 3.940270 5.409215 3.707683 5.526408 5.517385 21 H 2.435397 3.979516 2.349554 4.890260 4.918129 22 H 4.941382 3.873867 4.300562 2.164425 1.084633 23 H 4.302903 4.610514 4.912192 1.086287 2.161906 11 12 13 14 15 11 H 0.000000 12 H 4.844299 0.000000 13 C 2.441276 3.703083 0.000000 14 H 2.387630 4.547178 1.082953 0.000000 15 C 3.555767 2.605754 1.408435 2.254524 0.000000 16 H 4.277969 2.435365 2.277520 2.833194 1.069634 17 C 4.165259 4.100502 2.321714 3.203995 2.300383 18 O 4.440697 2.918903 2.302213 3.263415 1.398221 19 O 2.941389 4.463401 1.427113 2.071891 2.292405 20 H 5.000026 4.959599 3.019307 3.689816 3.000198 21 H 4.397013 4.214866 3.043067 3.994978 3.014940 22 H 2.489622 4.286304 3.292656 3.097986 3.726885 23 H 4.286796 2.519736 3.861874 4.165742 3.307631 16 17 18 19 20 16 H 0.000000 17 C 3.236508 0.000000 18 O 2.051272 1.455581 0.000000 19 O 3.316872 1.448287 2.330794 0.000000 20 H 3.781649 1.099135 2.074231 2.077651 0.000000 21 H 3.964846 1.097333 2.085525 2.081504 1.860390 22 H 3.822496 5.447586 5.028960 4.521195 6.283823 23 H 2.873348 5.438953 4.432599 5.137854 6.282342 21 22 23 21 H 0.000000 22 H 5.863015 0.000000 23 H 5.813695 2.498114 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 0.789950 0.745616 1.462794 2 6 0 1.174348 1.347645 0.137760 3 6 0 1.031641 -1.348566 0.059886 4 6 0 0.659817 -0.789758 1.415492 5 1 0 1.574060 1.020300 2.201469 6 1 0 -0.146503 1.209581 1.830468 7 1 0 1.295328 -1.261988 2.189006 8 1 0 -0.379532 -1.093811 1.665063 9 6 0 2.049807 0.680651 -0.711596 10 6 0 2.002229 -0.720025 -0.727870 11 1 0 0.885721 -2.431415 -0.027477 12 1 0 0.985266 2.411462 0.034646 13 6 0 -0.653270 -0.765780 -0.931353 14 1 0 -0.527682 -1.504067 -1.713624 15 6 0 -0.608242 0.639215 -1.018834 16 1 0 -0.238802 1.313945 -1.762050 17 6 0 -2.395356 0.109575 0.329300 18 8 0 -1.653071 1.203190 -0.280398 19 8 0 -1.745247 -1.117353 -0.082452 20 1 0 -3.412672 0.122127 -0.086642 21 1 0 -2.324927 0.200817 1.420563 22 1 0 2.553044 -1.281176 -1.474958 23 1 0 2.617695 1.216089 -1.467128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9045044 1.0874394 1.0154668 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9239169617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.011083 -0.004695 0.009791 Ang= 1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.355343739631E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9999 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 -0.001108248 -0.000299573 0.001033382 2 6 0.003696697 0.003364380 -0.003055309 3 6 0.005870280 0.004994704 0.001311456 4 6 0.000188507 -0.001419359 -0.002059372 5 1 0.000291025 -0.000550462 -0.000146432 6 1 0.000292960 0.000977926 -0.000461575 7 1 -0.001339515 -0.001129305 -0.000457012 8 1 -0.000532750 0.000563323 0.001220422 9 6 0.001618120 -0.000656201 0.000546375 10 6 0.002104734 0.000832463 -0.002461038 11 1 -0.000361751 -0.001348505 0.000092156 12 1 -0.001446456 -0.001088980 0.000913826 13 6 -0.003905342 -0.002526446 -0.000116812 14 1 -0.000472636 -0.001240366 0.003481144 15 6 -0.002121378 -0.000751269 0.000811572 16 1 0.000854658 0.000125951 -0.002149015 17 6 -0.000162914 -0.000437884 0.000521171 18 8 0.001785096 -0.000015490 0.001858775 19 8 -0.002282218 0.000733230 -0.003014187 20 1 0.000045024 0.000098310 0.000274097 21 1 -0.000544725 0.000034401 -0.000252298 22 1 -0.001377527 -0.000037584 0.001045706 23 1 -0.001091640 -0.000223263 0.001062970 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870280 RMS 0.001728479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003832088 RMS 0.000859657 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11634 0.00217 0.00291 0.00362 0.00468 Eigenvalues --- 0.00979 0.01296 0.01393 0.01657 0.02090 Eigenvalues --- 0.02214 0.02672 0.02706 0.02921 0.02934 Eigenvalues --- 0.03024 0.03123 0.03366 0.03523 0.03748 Eigenvalues --- 0.03945 0.04294 0.05068 0.05723 0.05898 Eigenvalues --- 0.05944 0.06066 0.06404 0.06577 0.07184 Eigenvalues --- 0.07977 0.08524 0.08701 0.08802 0.09020 Eigenvalues --- 0.09282 0.10134 0.10891 0.13957 0.19430 Eigenvalues --- 0.21941 0.22538 0.23631 0.23913 0.25054 Eigenvalues --- 0.25117 0.25216 0.25251 0.25391 0.25582 Eigenvalues --- 0.26112 0.26902 0.27453 0.28359 0.29597 Eigenvalues --- 0.29835 0.30041 0.31531 0.33430 0.37284 Eigenvalues --- 0.39953 0.47735 0.51105 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R18 R9 1 0.60906 0.59207 0.15068 -0.13958 -0.12883 R5 D44 D67 D20 D69 1 -0.12678 0.12142 0.11540 -0.11470 -0.11332 RFO step: Lambda0=1.282984906D-04 Lambda=-2.61705300D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04111674 RMS(Int)= 0.00114546 Iteration 2 RMS(Cart)= 0.00140456 RMS(Int)= 0.00041578 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00041578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84460 -0.00031 0.00000 0.00126 0.00157 2.84617 R2 2.91321 -0.00080 0.00000 -0.00293 -0.00219 2.91102 R3 2.10085 -0.00016 0.00000 -0.00121 -0.00121 2.09963 R4 2.09358 -0.00029 0.00000 0.00008 0.00008 2.09366 R5 2.62714 -0.00128 0.00000 -0.00431 -0.00447 2.62267 R6 2.05111 0.00072 0.00000 0.00577 0.00577 2.05687 R7 4.23282 -0.00218 0.00000 -0.07812 -0.07841 4.15442 R8 2.85854 -0.00092 0.00000 -0.00666 -0.00640 2.85214 R9 2.64404 0.00019 0.00000 -0.00805 -0.00807 2.63597 R10 2.07137 -0.00138 0.00000 -0.00947 -0.00947 2.06190 R11 3.85482 -0.00383 0.00000 0.10496 0.10491 3.95973 R12 2.09171 -0.00006 0.00000 0.00404 0.00404 2.09575 R13 2.10005 -0.00011 0.00000 -0.00303 -0.00303 2.09702 R14 2.64860 0.00080 0.00000 0.00943 0.00925 2.65785 R15 2.05279 -0.00001 0.00000 -0.00094 -0.00094 2.05185 R16 2.04966 0.00001 0.00000 0.00061 0.00061 2.05027 R17 2.04649 -0.00329 0.00000 -0.01479 -0.01479 2.03170 R18 2.66156 -0.00066 0.00000 -0.01123 -0.01154 2.65001 R19 2.69685 -0.00294 0.00000 -0.01680 -0.01674 2.68011 R20 2.02132 0.00106 0.00000 0.00394 0.00394 2.02526 R21 2.64226 0.00187 0.00000 0.01576 0.01586 2.65812 R22 2.75065 -0.00059 0.00000 -0.00292 -0.00311 2.74754 R23 2.73687 0.00020 0.00000 0.00477 0.00456 2.74142 R24 2.07706 -0.00007 0.00000 -0.00138 -0.00138 2.07568 R25 2.07366 -0.00024 0.00000 0.00015 0.00015 2.07381 A1 1.97455 0.00013 0.00000 -0.00186 -0.00193 1.97262 A2 1.88173 -0.00048 0.00000 -0.00398 -0.00407 1.87766 A3 1.91824 0.00046 0.00000 0.00389 0.00401 1.92224 A4 1.90287 0.00039 0.00000 0.00496 0.00504 1.90792 A5 1.93470 -0.00064 0.00000 -0.00366 -0.00369 1.93101 A6 1.84647 0.00014 0.00000 0.00085 0.00084 1.84731 A7 2.10217 -0.00054 0.00000 -0.00201 -0.00266 2.09951 A8 2.01654 -0.00012 0.00000 -0.01050 -0.01041 2.00613 A9 1.69593 0.00081 0.00000 0.00616 0.00594 1.70187 A10 2.11987 0.00032 0.00000 -0.00252 -0.00324 2.11663 A11 1.60475 -0.00009 0.00000 0.03182 0.03192 1.63667 A12 1.69340 0.00037 0.00000 0.00874 0.00886 1.70226 A13 2.10496 -0.00071 0.00000 -0.00937 -0.00995 2.09501 A14 1.98630 0.00063 0.00000 0.01376 0.01399 2.00029 A15 1.69804 0.00058 0.00000 0.00527 0.00418 1.70222 A16 2.08433 -0.00002 0.00000 0.01113 0.01093 2.09526 A17 1.74269 -0.00141 0.00000 -0.05083 -0.05040 1.69229 A18 1.70475 0.00117 0.00000 0.01689 0.01695 1.72170 A19 1.95484 0.00058 0.00000 0.01126 0.01106 1.96590 A20 1.93371 -0.00036 0.00000 -0.01514 -0.01517 1.91854 A21 1.92256 -0.00042 0.00000 0.00389 0.00387 1.92643 A22 1.90448 -0.00035 0.00000 -0.01304 -0.01287 1.89161 A23 1.90718 0.00035 0.00000 0.00822 0.00804 1.91523 A24 1.83724 0.00018 0.00000 0.00444 0.00448 1.84173 A25 2.05464 0.00027 0.00000 0.00234 0.00255 2.05719 A26 2.11490 -0.00023 0.00000 0.00165 0.00143 2.11633 A27 2.09701 0.00006 0.00000 -0.00051 -0.00069 2.09631 A28 2.05550 -0.00013 0.00000 0.00398 0.00423 2.05974 A29 2.10327 0.00060 0.00000 0.00974 0.00941 2.11268 A30 2.10341 -0.00029 0.00000 -0.00729 -0.00771 2.09570 A31 1.63129 -0.00130 0.00000 -0.06253 -0.06228 1.56901 A32 1.86374 0.00237 0.00000 0.03016 0.02956 1.89330 A33 1.84687 -0.00177 0.00000 -0.04476 -0.04448 1.80239 A34 2.25428 0.00049 0.00000 0.03343 0.03375 2.28803 A35 1.92887 -0.00046 0.00000 0.00217 -0.00090 1.92797 A36 1.88300 0.00018 0.00000 0.01325 0.01307 1.89608 A37 1.88481 -0.00148 0.00000 -0.01733 -0.01843 1.86638 A38 1.45494 0.00156 0.00000 0.04743 0.04813 1.50307 A39 1.76646 -0.00012 0.00000 0.00983 0.01012 1.77658 A40 2.32329 -0.00049 0.00000 -0.01396 -0.01377 2.30952 A41 1.92375 0.00006 0.00000 -0.00872 -0.00884 1.91491 A42 1.95047 0.00049 0.00000 0.00558 0.00468 1.95515 A43 1.86345 -0.00007 0.00000 -0.00101 -0.00139 1.86207 A44 1.88064 0.00008 0.00000 0.00488 0.00514 1.88578 A45 1.89795 -0.00002 0.00000 -0.00080 -0.00090 1.89705 A46 1.89394 0.00003 0.00000 -0.00296 -0.00272 1.89122 A47 1.90113 -0.00017 0.00000 -0.00278 -0.00285 1.89828 A48 2.02060 0.00014 0.00000 0.00248 0.00247 2.02307 A49 1.87469 -0.00096 0.00000 -0.00084 -0.00088 1.87381 A50 1.87956 0.00081 0.00000 -0.00198 -0.00213 1.87743 D1 -0.62592 -0.00044 0.00000 0.02799 0.02802 -0.59790 D2 2.82754 0.00065 0.00000 0.07944 0.07933 2.90686 D3 1.05874 -0.00016 0.00000 0.06876 0.06869 1.12743 D4 1.47966 -0.00019 0.00000 0.03032 0.03036 1.51002 D5 -1.35007 0.00090 0.00000 0.08177 0.08166 -1.26841 D6 -3.11886 0.00009 0.00000 0.07108 0.07102 -3.04784 D7 -2.79879 -0.00005 0.00000 0.03117 0.03121 -2.76758 D8 0.65466 0.00105 0.00000 0.08262 0.08251 0.73718 D9 -1.11413 0.00024 0.00000 0.07193 0.07187 -1.04226 D10 0.06007 -0.00007 0.00000 -0.04101 -0.04119 0.01888 D11 2.19103 -0.00036 0.00000 -0.06071 -0.06084 2.13019 D12 -2.06644 -0.00061 0.00000 -0.06193 -0.06206 -2.12850 D13 -2.03346 0.00018 0.00000 -0.03821 -0.03829 -2.07174 D14 0.09750 -0.00012 0.00000 -0.05791 -0.05794 0.03956 D15 2.12322 -0.00036 0.00000 -0.05913 -0.05916 2.06406 D16 2.22396 0.00014 0.00000 -0.04009 -0.04018 2.18377 D17 -1.92827 -0.00016 0.00000 -0.05980 -0.05983 -1.98811 D18 0.09745 -0.00040 0.00000 -0.06101 -0.06105 0.03639 D19 0.59068 0.00065 0.00000 0.01191 0.01176 0.60244 D20 -2.74568 0.00124 0.00000 0.03198 0.03182 -2.71386 D21 -2.88146 -0.00060 0.00000 -0.04404 -0.04410 -2.92556 D22 0.06536 -0.00001 0.00000 -0.02397 -0.02404 0.04132 D23 -1.14568 -0.00017 0.00000 -0.01416 -0.01408 -1.15976 D24 1.80114 0.00042 0.00000 0.00591 0.00598 1.80712 D25 -1.01194 0.00017 0.00000 -0.04760 -0.04700 -1.05893 D26 2.94495 0.00039 0.00000 -0.04622 -0.04587 2.89908 D27 1.00877 -0.00038 0.00000 -0.05939 -0.05924 0.94952 D28 1.10019 -0.00030 0.00000 -0.04361 -0.04313 1.05706 D29 -1.22611 -0.00008 0.00000 -0.04223 -0.04200 -1.26811 D30 3.12089 -0.00085 0.00000 -0.05540 -0.05537 3.06552 D31 -3.05321 0.00006 0.00000 -0.03984 -0.03937 -3.09258 D32 0.90368 0.00027 0.00000 -0.03845 -0.03824 0.86543 D33 -1.03251 -0.00049 0.00000 -0.05163 -0.05161 -1.08412 D34 0.55209 0.00015 0.00000 0.02318 0.02313 0.57522 D35 -1.59548 0.00046 0.00000 0.04406 0.04408 -1.55140 D36 2.68738 0.00025 0.00000 0.04142 0.04146 2.72885 D37 -3.07420 -0.00005 0.00000 0.05920 0.05911 -3.01509 D38 1.06142 0.00026 0.00000 0.08009 0.08005 1.14147 D39 -0.93890 0.00005 0.00000 0.07744 0.07744 -0.86146 D40 -1.29837 0.00168 0.00000 0.08362 0.08340 -1.21497 D41 2.83725 0.00199 0.00000 0.10450 0.10435 2.94160 D42 0.83693 0.00177 0.00000 0.10185 0.10173 0.93866 D43 -0.64521 0.00019 0.00000 0.01643 0.01647 -0.62874 D44 2.71396 -0.00071 0.00000 -0.01544 -0.01558 2.69838 D45 3.00781 0.00024 0.00000 -0.02185 -0.02184 2.98597 D46 0.08380 -0.00066 0.00000 -0.05372 -0.05390 0.02990 D47 1.18068 -0.00027 0.00000 -0.01370 -0.01364 1.16704 D48 -1.74333 -0.00116 0.00000 -0.04558 -0.04570 -1.78903 D49 -2.76309 -0.00047 0.00000 -0.04080 -0.04184 -2.80493 D50 1.20280 -0.00126 0.00000 -0.05946 -0.06020 1.14260 D51 -0.80024 -0.00171 0.00000 -0.06742 -0.06691 -0.86716 D52 1.37510 0.00048 0.00000 -0.01905 -0.02010 1.35501 D53 -0.94219 -0.00031 0.00000 -0.03770 -0.03846 -0.98065 D54 -2.94523 -0.00076 0.00000 -0.04567 -0.04517 -2.99040 D55 -0.75018 0.00054 0.00000 -0.02206 -0.02283 -0.77301 D56 -3.06747 -0.00025 0.00000 -0.04071 -0.04119 -3.10867 D57 1.21267 -0.00070 0.00000 -0.04868 -0.04790 1.16477 D58 0.05567 -0.00050 0.00000 -0.03091 -0.03097 0.02470 D59 2.97967 0.00051 0.00000 0.00319 0.00298 2.98265 D60 -2.89323 -0.00105 0.00000 -0.05101 -0.05103 -2.94426 D61 0.03076 -0.00004 0.00000 -0.01691 -0.01709 0.01368 D62 -0.08760 0.00050 0.00000 0.04735 0.04734 -0.04026 D63 1.62119 0.00106 0.00000 0.09231 0.09200 1.71319 D64 -2.00263 0.00137 0.00000 0.04884 0.04887 -1.95376 D65 -1.99162 -0.00023 0.00000 0.08709 0.08742 -1.90420 D66 -0.28283 0.00033 0.00000 0.13205 0.13208 -0.15075 D67 2.37654 0.00064 0.00000 0.08858 0.08895 2.46549 D68 1.89093 -0.00032 0.00000 0.01660 0.01657 1.90750 D69 -2.68347 0.00024 0.00000 0.06156 0.06123 -2.62224 D70 -0.02410 0.00055 0.00000 0.01809 0.01810 -0.00600 D71 2.01247 0.00133 0.00000 -0.01659 -0.01754 1.99492 D72 -2.52594 -0.00106 0.00000 -0.10538 -0.10537 -2.63131 D73 0.02269 -0.00062 0.00000 -0.03566 -0.03553 -0.01283 D74 -1.97604 0.00145 0.00000 0.02484 0.02592 -1.95012 D75 0.01565 -0.00027 0.00000 0.00672 0.00665 0.02230 D76 2.78416 -0.00029 0.00000 -0.03177 -0.03174 2.75242 D77 -0.00126 -0.00013 0.00000 -0.02862 -0.02826 -0.02952 D78 -2.03289 -0.00017 0.00000 -0.02708 -0.02694 -2.05983 D79 2.04752 -0.00039 0.00000 -0.03283 -0.03281 2.01471 D80 -0.01319 0.00046 0.00000 0.03958 0.03918 0.02599 D81 2.00957 0.00053 0.00000 0.04328 0.04310 2.05267 D82 -2.05986 0.00061 0.00000 0.04250 0.04244 -2.01742 Item Value Threshold Converged? Maximum Force 0.003832 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.125648 0.001800 NO RMS Displacement 0.041060 0.001200 NO Predicted change in Energy=-1.598928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517004 -0.816447 1.353681 2 6 0 -0.954756 -1.418262 0.044250 3 6 0 -0.862738 1.289996 -0.018937 4 6 0 -0.449332 0.722073 1.316920 5 1 0 -1.246394 -1.133801 2.129419 6 1 0 0.457779 -1.242942 1.662525 7 1 0 -1.111242 1.148252 2.098063 8 1 0 0.573101 1.070056 1.571794 9 6 0 -1.876695 -0.758256 -0.756105 10 6 0 -1.840766 0.647584 -0.778219 11 1 0 -0.709285 2.365277 -0.122618 12 1 0 -0.796490 -2.491577 -0.043330 13 6 0 0.790969 0.627957 -1.122411 14 1 0 0.574389 1.358023 -1.881355 15 6 0 0.768794 -0.773725 -1.158667 16 1 0 0.423002 -1.471173 -1.895265 17 6 0 2.565757 -0.150411 0.143417 18 8 0 1.846702 -1.284817 -0.413370 19 8 0 1.895085 1.043575 -0.335247 20 1 0 3.585840 -0.161014 -0.263775 21 1 0 2.485649 -0.185757 1.237333 22 1 0 -2.440383 1.195547 -1.497475 23 1 0 -2.494593 -1.298589 -1.466867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506127 0.000000 3 C 2.537857 2.710558 0.000000 4 C 1.540447 2.540901 1.509290 0.000000 5 H 1.111077 2.124594 3.261505 2.177092 0.000000 6 H 1.107919 2.155181 3.314643 2.191707 1.770341 7 H 2.183407 3.290840 2.136244 1.109025 2.286266 8 H 2.189702 3.295370 2.154167 1.109694 2.911785 9 C 2.510646 1.387858 2.401429 2.919961 2.977341 10 C 2.905293 2.393572 1.394897 2.516196 3.461353 11 H 3.512806 3.795164 1.091113 2.199992 4.195677 12 H 2.199048 1.088450 3.782232 3.506900 2.601309 13 C 3.150894 2.931837 2.095399 2.738164 4.222445 14 H 4.047829 3.708638 2.353415 3.417806 5.060706 15 C 2.822587 2.198423 2.867024 3.138436 3.873261 16 H 3.444986 2.379650 3.577400 3.986155 4.370216 17 C 3.378129 3.743166 3.722326 3.350985 4.409507 18 O 2.988134 2.841723 3.758498 3.506178 4.006972 19 O 3.482863 3.785003 2.786819 2.886054 4.548014 20 H 4.458597 4.721500 4.685640 4.422788 5.479432 21 H 3.070380 3.844333 3.868819 3.073207 3.952562 22 H 3.984545 3.378758 2.164245 3.479839 4.472788 23 H 3.478335 2.160763 3.385295 4.001955 3.810306 6 7 8 9 10 6 H 0.000000 7 H 2.892979 0.000000 8 H 2.317648 1.766376 0.000000 9 C 3.396243 3.516670 3.842310 0.000000 10 C 3.848978 3.009297 3.395261 1.406473 0.000000 11 H 4.191423 2.564010 2.488603 3.394203 2.158826 12 H 2.458093 4.234736 4.143626 2.163167 3.388939 13 C 3.371521 3.776317 2.738916 3.028565 2.654220 14 H 4.397466 4.326791 3.465136 3.428213 2.748564 15 C 2.876808 4.223130 3.300492 2.675988 2.995775 16 H 3.565273 5.016170 4.301265 2.663559 3.295690 17 C 2.818667 4.362051 2.738700 4.573183 4.572051 18 O 2.498039 4.580017 3.332921 3.776033 4.179080 19 O 3.359331 3.869102 2.320592 4.201196 3.782805 20 H 3.829617 5.418028 3.736501 5.517099 5.510583 21 H 2.326088 3.931674 2.312309 4.830279 4.845077 22 H 4.932664 3.833634 4.303167 2.164421 1.084958 23 H 4.302639 4.539760 4.924905 1.085790 2.165483 11 12 13 14 15 11 H 0.000000 12 H 4.858284 0.000000 13 C 2.503723 3.662777 0.000000 14 H 2.399070 4.480744 1.075128 0.000000 15 C 3.620974 2.577810 1.402326 2.259297 0.000000 16 H 4.375238 2.440911 2.266947 2.833278 1.071719 17 C 4.138280 4.101297 2.314746 3.215684 2.304999 18 O 4.465512 2.929106 2.296958 3.279995 1.406616 19 O 2.928284 4.452762 1.418252 2.057563 2.291099 20 H 4.984994 4.968393 3.028371 3.740705 3.018608 21 H 4.308694 4.210622 3.017029 3.970187 3.005680 22 H 2.501040 4.290898 3.302191 3.043454 3.780429 23 H 4.291649 2.516592 3.824284 4.080201 3.319664 16 17 18 19 20 16 H 0.000000 17 C 3.239141 0.000000 18 O 2.063411 1.453936 0.000000 19 O 3.305245 1.450698 2.330205 0.000000 20 H 3.792337 1.098402 2.076033 2.077209 0.000000 21 H 3.964842 1.097414 2.083508 2.081594 1.861278 22 H 3.933015 5.437423 5.070166 4.491119 6.299018 23 H 2.953925 5.433091 4.467314 5.102506 6.301839 21 22 23 21 H 0.000000 22 H 5.801118 0.000000 23 H 5.775284 2.494913 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 0.741009 0.732701 1.461163 2 6 0 1.122979 1.353606 0.143213 3 6 0 1.068609 -1.354998 0.055849 4 6 0 0.694704 -0.806239 1.411214 5 1 0 1.492801 1.053525 2.213740 6 1 0 -0.228331 1.141479 1.808677 7 1 0 1.390194 -1.229896 2.164040 8 1 0 -0.312781 -1.172013 1.698625 9 6 0 2.025454 0.715286 -0.695974 10 6 0 2.009439 -0.690659 -0.731064 11 1 0 0.927393 -2.431421 -0.053233 12 1 0 0.945928 2.425209 0.072193 13 6 0 -0.632883 -0.707351 -0.981540 14 1 0 -0.432740 -1.426740 -1.755053 15 6 0 -0.632629 0.694790 -1.004334 16 1 0 -0.323568 1.404418 -1.745611 17 6 0 -2.372747 0.031993 0.354235 18 8 0 -1.690726 1.182401 -0.216150 19 8 0 -1.702050 -1.147100 -0.159992 20 1 0 -3.406722 0.031151 -0.016416 21 1 0 -2.254283 0.058018 1.444926 22 1 0 2.591069 -1.222587 -1.476646 23 1 0 2.609649 1.271673 -1.422672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8972783 1.0948096 1.0214958 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1552777670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.012950 -0.000171 -0.010906 Ang= -1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.512753964927E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9999 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 -0.000267008 -0.000302979 0.000075868 2 6 0.000980733 -0.000004957 -0.000529992 3 6 -0.001565184 -0.000489894 0.000053535 4 6 0.000759470 0.000121268 -0.000494412 5 1 0.000281251 -0.000233003 0.000182812 6 1 0.000172287 0.000224821 -0.000473203 7 1 -0.000518506 -0.000265033 -0.000284289 8 1 -0.000145536 0.000270803 0.000181406 9 6 0.000204429 0.000512260 0.000205491 10 6 0.000960826 0.000519535 -0.000132080 11 1 0.000680985 -0.000316091 -0.000141799 12 1 -0.000608663 -0.000045573 0.000023963 13 6 0.000996484 -0.001025566 0.000098573 14 1 -0.000895291 -0.000084923 0.000196082 15 6 -0.001031900 0.001096391 0.000833042 16 1 0.000631448 -0.000269938 -0.000021694 17 6 -0.000503779 -0.000042393 0.000247580 18 8 -0.000066453 -0.000041045 0.000145462 19 8 0.000311539 0.000225174 -0.000671969 20 1 0.000052500 0.000035482 0.000116097 21 1 -0.000118544 -0.000051841 -0.000086796 22 1 -0.000174407 0.000148774 0.000294982 23 1 -0.000136681 0.000018728 0.000181341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565184 RMS 0.000481297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001084000 RMS 0.000209001 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 8 9 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11611 0.00202 0.00255 0.00395 0.00466 Eigenvalues --- 0.00979 0.01293 0.01387 0.01659 0.02087 Eigenvalues --- 0.02223 0.02678 0.02778 0.02921 0.02929 Eigenvalues --- 0.03029 0.03139 0.03395 0.03529 0.03769 Eigenvalues --- 0.03946 0.04271 0.05095 0.05723 0.05904 Eigenvalues --- 0.05948 0.06112 0.06409 0.06596 0.07190 Eigenvalues --- 0.07981 0.08532 0.08757 0.08810 0.09023 Eigenvalues --- 0.09354 0.10148 0.10910 0.13975 0.19513 Eigenvalues --- 0.21952 0.22562 0.23641 0.23941 0.25056 Eigenvalues --- 0.25117 0.25217 0.25251 0.25392 0.25590 Eigenvalues --- 0.26118 0.26903 0.27461 0.28414 0.29620 Eigenvalues --- 0.29858 0.30056 0.31573 0.33447 0.37350 Eigenvalues --- 0.39999 0.47767 0.51151 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R18 R5 1 -0.60648 -0.59289 -0.15099 0.14023 0.12831 R9 D44 D67 D20 D69 1 0.12700 -0.12165 -0.11687 0.11498 0.11412 RFO step: Lambda0=3.741226862D-07 Lambda=-7.21706432D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03703312 RMS(Int)= 0.00083962 Iteration 2 RMS(Cart)= 0.00103931 RMS(Int)= 0.00019178 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00019178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84617 -0.00037 0.00000 0.00074 0.00054 2.84671 R2 2.91102 0.00000 0.00000 0.00288 0.00266 2.91369 R3 2.09963 0.00001 0.00000 -0.00226 -0.00226 2.09737 R4 2.09366 -0.00007 0.00000 0.00165 0.00165 2.09531 R5 2.62267 0.00006 0.00000 0.00663 0.00671 2.62938 R6 2.05687 -0.00005 0.00000 0.00069 0.00069 2.05756 R7 4.15442 -0.00072 0.00000 -0.06774 -0.06778 4.08664 R8 2.85214 -0.00044 0.00000 -0.00340 -0.00337 2.84877 R9 2.63597 -0.00108 0.00000 -0.01383 -0.01380 2.62218 R10 2.06190 -0.00020 0.00000 -0.00273 -0.00273 2.05918 R11 3.95973 -0.00025 0.00000 0.05834 0.05844 4.01817 R12 2.09575 0.00001 0.00000 0.00288 0.00288 2.09864 R13 2.09702 -0.00001 0.00000 -0.00333 -0.00333 2.09369 R14 2.65785 -0.00006 0.00000 -0.00151 -0.00139 2.65646 R15 2.05185 -0.00005 0.00000 -0.00042 -0.00042 2.05142 R16 2.05027 -0.00002 0.00000 0.00023 0.00023 2.05051 R17 2.03170 -0.00002 0.00000 -0.00086 -0.00086 2.03084 R18 2.65001 -0.00086 0.00000 -0.00610 -0.00600 2.64401 R19 2.68011 -0.00018 0.00000 -0.00819 -0.00825 2.67185 R20 2.02526 -0.00001 0.00000 0.00234 0.00234 2.02760 R21 2.65812 -0.00012 0.00000 0.01002 0.01008 2.66820 R22 2.74754 -0.00014 0.00000 -0.00237 -0.00233 2.74521 R23 2.74142 -0.00005 0.00000 0.00282 0.00278 2.74420 R24 2.07568 0.00001 0.00000 -0.00048 -0.00048 2.07520 R25 2.07381 -0.00008 0.00000 0.00010 0.00010 2.07391 A1 1.97262 -0.00018 0.00000 -0.00470 -0.00498 1.96764 A2 1.87766 0.00010 0.00000 0.00907 0.00916 1.88682 A3 1.92224 -0.00004 0.00000 -0.00562 -0.00558 1.91667 A4 1.90792 0.00005 0.00000 0.00626 0.00642 1.91433 A5 1.93101 0.00008 0.00000 -0.00224 -0.00229 1.92872 A6 1.84731 0.00001 0.00000 -0.00212 -0.00213 1.84518 A7 2.09951 -0.00009 0.00000 -0.00276 -0.00265 2.09686 A8 2.00613 0.00003 0.00000 0.00472 0.00465 2.01079 A9 1.70187 -0.00033 0.00000 -0.01980 -0.01990 1.68197 A10 2.11663 0.00004 0.00000 -0.01284 -0.01332 2.10331 A11 1.63667 0.00019 0.00000 0.02879 0.02860 1.66528 A12 1.70226 0.00019 0.00000 0.01899 0.01940 1.72165 A13 2.09501 0.00021 0.00000 0.00312 0.00310 2.09811 A14 2.00029 -0.00005 0.00000 -0.00112 -0.00149 1.99879 A15 1.70222 -0.00047 0.00000 0.00083 0.00086 1.70308 A16 2.09526 -0.00006 0.00000 0.01351 0.01328 2.10854 A17 1.69229 0.00028 0.00000 -0.01001 -0.01023 1.68205 A18 1.72170 -0.00005 0.00000 -0.02519 -0.02491 1.69679 A19 1.96590 0.00011 0.00000 0.00321 0.00313 1.96903 A20 1.91854 -0.00011 0.00000 -0.00980 -0.00972 1.90881 A21 1.92643 0.00009 0.00000 0.00716 0.00703 1.93347 A22 1.89161 -0.00013 0.00000 -0.01233 -0.01238 1.87923 A23 1.91523 -0.00007 0.00000 0.00385 0.00383 1.91905 A24 1.84173 0.00011 0.00000 0.00780 0.00784 1.84956 A25 2.05719 0.00007 0.00000 0.00753 0.00736 2.06455 A26 2.11633 -0.00003 0.00000 -0.00457 -0.00448 2.11185 A27 2.09631 -0.00005 0.00000 -0.00218 -0.00214 2.09418 A28 2.05974 -0.00005 0.00000 -0.00635 -0.00663 2.05311 A29 2.11268 -0.00008 0.00000 0.00370 0.00373 2.11642 A30 2.09570 0.00015 0.00000 0.00610 0.00613 2.10183 A31 1.56901 -0.00012 0.00000 -0.02501 -0.02484 1.54417 A32 1.89330 0.00002 0.00000 -0.01476 -0.01510 1.87820 A33 1.80239 -0.00016 0.00000 -0.00088 -0.00058 1.80181 A34 2.28803 -0.00009 0.00000 0.00130 0.00048 2.28851 A35 1.92797 0.00007 0.00000 0.01688 0.01665 1.94462 A36 1.89608 0.00017 0.00000 0.00913 0.00902 1.90510 A37 1.86638 0.00015 0.00000 0.01804 0.01750 1.88388 A38 1.50307 0.00007 0.00000 0.00928 0.00933 1.51239 A39 1.77658 -0.00034 0.00000 0.01050 0.01089 1.78747 A40 2.30952 -0.00006 0.00000 0.00654 0.00605 2.31558 A41 1.91491 0.00020 0.00000 -0.00678 -0.00697 1.90794 A42 1.95515 -0.00012 0.00000 -0.01901 -0.01915 1.93601 A43 1.86207 0.00007 0.00000 0.00006 -0.00020 1.86186 A44 1.88578 -0.00001 0.00000 0.00273 0.00292 1.88869 A45 1.89705 -0.00004 0.00000 -0.00031 -0.00037 1.89668 A46 1.89122 -0.00005 0.00000 -0.00359 -0.00343 1.88779 A47 1.89828 0.00003 0.00000 0.00163 0.00159 1.89987 A48 2.02307 0.00000 0.00000 -0.00048 -0.00048 2.02259 A49 1.87381 -0.00023 0.00000 -0.00021 -0.00044 1.87337 A50 1.87743 -0.00021 0.00000 -0.00352 -0.00403 1.87340 D1 -0.59790 0.00015 0.00000 0.02588 0.02582 -0.57208 D2 2.90686 0.00021 0.00000 0.05965 0.05963 2.96650 D3 1.12743 0.00015 0.00000 0.04711 0.04678 1.17420 D4 1.51002 0.00017 0.00000 0.03700 0.03703 1.54705 D5 -1.26841 0.00023 0.00000 0.07077 0.07084 -1.19756 D6 -3.04784 0.00017 0.00000 0.05823 0.05799 -2.98986 D7 -2.76758 0.00021 0.00000 0.03657 0.03662 -2.73097 D8 0.73718 0.00027 0.00000 0.07034 0.07043 0.80761 D9 -1.04226 0.00021 0.00000 0.05780 0.05757 -0.98468 D10 0.01888 0.00003 0.00000 -0.03511 -0.03509 -0.01620 D11 2.13019 -0.00014 0.00000 -0.05557 -0.05548 2.07470 D12 -2.12850 -0.00003 0.00000 -0.04769 -0.04763 -2.17612 D13 -2.07174 -0.00002 0.00000 -0.04786 -0.04789 -2.11963 D14 0.03956 -0.00019 0.00000 -0.06832 -0.06829 -0.02873 D15 2.06406 -0.00007 0.00000 -0.06044 -0.06043 2.00363 D16 2.18377 -0.00010 0.00000 -0.04771 -0.04777 2.13600 D17 -1.98811 -0.00027 0.00000 -0.06817 -0.06817 -2.05628 D18 0.03639 -0.00015 0.00000 -0.06029 -0.06031 -0.02392 D19 0.60244 0.00003 0.00000 0.01026 0.01024 0.61267 D20 -2.71386 0.00002 0.00000 0.01512 0.01497 -2.69889 D21 -2.92556 -0.00004 0.00000 -0.02183 -0.02147 -2.94703 D22 0.04132 -0.00005 0.00000 -0.01697 -0.01673 0.02459 D23 -1.15976 0.00031 0.00000 0.01646 0.01670 -1.14306 D24 1.80712 0.00030 0.00000 0.02132 0.02143 1.82856 D25 -1.05893 -0.00022 0.00000 -0.04940 -0.04949 -1.10842 D26 2.89908 -0.00021 0.00000 -0.06312 -0.06316 2.83592 D27 0.94952 -0.00009 0.00000 -0.04563 -0.04566 0.90386 D28 1.05706 -0.00033 0.00000 -0.04974 -0.05006 1.00700 D29 -1.26811 -0.00031 0.00000 -0.06345 -0.06374 -1.33185 D30 3.06552 -0.00020 0.00000 -0.04597 -0.04624 3.01928 D31 -3.09258 -0.00022 0.00000 -0.05409 -0.05393 3.13667 D32 0.86543 -0.00021 0.00000 -0.06781 -0.06760 0.79783 D33 -1.08412 -0.00009 0.00000 -0.05032 -0.05010 -1.13422 D34 0.57522 0.00001 0.00000 0.02704 0.02713 0.60235 D35 -1.55140 0.00017 0.00000 0.04593 0.04588 -1.50553 D36 2.72885 0.00015 0.00000 0.04139 0.04136 2.77020 D37 -3.01509 0.00022 0.00000 0.06579 0.06586 -2.94924 D38 1.14147 0.00038 0.00000 0.08468 0.08460 1.22607 D39 -0.86146 0.00036 0.00000 0.08013 0.08008 -0.78138 D40 -1.21497 -0.00008 0.00000 0.03756 0.03792 -1.17705 D41 2.94160 0.00008 0.00000 0.05645 0.05666 2.99826 D42 0.93866 0.00006 0.00000 0.05191 0.05214 0.99081 D43 -0.62874 0.00014 0.00000 0.00804 0.00804 -0.62070 D44 2.69838 -0.00002 0.00000 -0.01360 -0.01347 2.68491 D45 2.98597 -0.00009 0.00000 -0.02888 -0.02915 2.95681 D46 0.02990 -0.00025 0.00000 -0.05053 -0.05066 -0.02076 D47 1.16704 -0.00019 0.00000 0.00362 0.00347 1.17051 D48 -1.78903 -0.00035 0.00000 -0.01803 -0.01803 -1.80706 D49 -2.80493 -0.00002 0.00000 -0.05512 -0.05487 -2.85980 D50 1.14260 0.00013 0.00000 -0.04032 -0.04022 1.10237 D51 -0.86716 0.00001 0.00000 -0.04409 -0.04390 -0.91105 D52 1.35501 -0.00019 0.00000 -0.05622 -0.05592 1.29909 D53 -0.98065 -0.00005 0.00000 -0.04142 -0.04127 -1.02193 D54 -2.99040 -0.00017 0.00000 -0.04519 -0.04495 -3.03535 D55 -0.77301 -0.00019 0.00000 -0.06170 -0.06161 -0.83462 D56 -3.10867 -0.00004 0.00000 -0.04690 -0.04697 3.12755 D57 1.16477 -0.00017 0.00000 -0.05067 -0.05065 1.11412 D58 0.02470 -0.00014 0.00000 -0.02611 -0.02606 -0.00135 D59 2.98265 -0.00001 0.00000 -0.00493 -0.00499 2.97765 D60 -2.94426 -0.00014 0.00000 -0.03065 -0.03049 -2.97475 D61 0.01368 0.00000 0.00000 -0.00947 -0.00942 0.00426 D62 -0.04026 -0.00004 0.00000 0.04260 0.04277 0.00251 D63 1.71319 0.00017 0.00000 0.07676 0.07681 1.79000 D64 -1.95376 0.00019 0.00000 0.02471 0.02477 -1.92899 D65 -1.90420 0.00016 0.00000 0.09328 0.09346 -1.81074 D66 -0.15075 0.00038 0.00000 0.12744 0.12750 -0.02325 D67 2.46549 0.00040 0.00000 0.07539 0.07546 2.54095 D68 1.90750 -0.00013 0.00000 0.03878 0.03898 1.94648 D69 -2.62224 0.00008 0.00000 0.07293 0.07302 -2.54922 D70 -0.00600 0.00010 0.00000 0.02088 0.02098 0.01498 D71 1.99492 -0.00017 0.00000 -0.05692 -0.05718 1.93774 D72 -2.63131 -0.00035 0.00000 -0.08025 -0.08041 -2.71172 D73 -0.01283 -0.00019 0.00000 -0.04356 -0.04351 -0.05635 D74 -1.95012 -0.00005 0.00000 -0.01247 -0.01207 -1.96219 D75 0.02230 0.00003 0.00000 0.01034 0.01023 0.03254 D76 2.75242 0.00005 0.00000 -0.02289 -0.02240 2.73002 D77 -0.02952 -0.00015 0.00000 -0.03658 -0.03636 -0.06587 D78 -2.05983 -0.00012 0.00000 -0.03379 -0.03371 -2.09354 D79 2.01471 -0.00009 0.00000 -0.03480 -0.03479 1.97992 D80 0.02599 0.00021 0.00000 0.04906 0.04878 0.07478 D81 2.05267 0.00021 0.00000 0.05049 0.05037 2.10304 D82 -2.01742 0.00020 0.00000 0.04857 0.04852 -1.96890 Item Value Threshold Converged? Maximum Force 0.001084 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.137555 0.001800 NO RMS Displacement 0.037048 0.001200 NO Predicted change in Energy=-4.413015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488920 -0.828795 1.331550 2 6 0 -0.953107 -1.411682 0.022331 3 6 0 -0.860615 1.295317 -0.011062 4 6 0 -0.448393 0.712457 1.316687 5 1 0 -1.178945 -1.176947 2.128101 6 1 0 0.506168 -1.241016 1.594783 7 1 0 -1.143206 1.106589 2.088191 8 1 0 0.558195 1.081895 1.595635 9 6 0 -1.886460 -0.731341 -0.753557 10 6 0 -1.839575 0.673480 -0.772888 11 1 0 -0.664329 2.361885 -0.117290 12 1 0 -0.836048 -2.490007 -0.072695 13 6 0 0.797914 0.603888 -1.147927 14 1 0 0.532453 1.311435 -1.912014 15 6 0 0.764768 -0.794830 -1.137432 16 1 0 0.455436 -1.520444 -1.864783 17 6 0 2.552535 -0.129544 0.161650 18 8 0 1.842493 -1.281796 -0.366087 19 8 0 1.911672 1.047176 -0.398190 20 1 0 3.586178 -0.164671 -0.207511 21 1 0 2.433673 -0.112966 1.252534 22 1 0 -2.445552 1.233885 -1.477261 23 1 0 -2.528944 -1.262401 -1.449003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506413 0.000000 3 C 2.540200 2.708785 0.000000 4 C 1.541856 2.538121 1.507505 0.000000 5 H 1.109882 2.130815 3.284729 2.182188 0.000000 6 H 1.108792 2.152026 3.298457 2.191935 1.768655 7 H 2.178602 3.262760 2.126579 1.110551 2.284164 8 H 2.194750 3.313193 2.154076 1.107933 2.898887 9 C 2.512029 1.391408 2.389770 2.904910 3.000516 10 C 2.917149 2.401271 1.387596 2.510624 3.503748 11 H 3.508610 3.787175 1.089670 2.196254 4.222552 12 H 2.202731 1.088814 3.785905 3.512325 2.585577 13 C 3.139479 2.915150 2.126324 2.763945 4.220391 14 H 4.018021 3.655673 2.356802 3.427148 5.044151 15 C 2.769253 2.162557 2.877376 3.125120 3.819391 16 H 3.403930 2.357334 3.618947 3.990552 4.328085 17 C 3.332877 3.735347 3.702655 3.323950 4.346025 18 O 2.919361 2.825441 3.751579 3.472309 3.919318 19 O 3.503443 3.798655 2.810163 2.936451 4.569550 20 H 4.406382 4.713064 4.684456 4.401170 5.402424 21 H 3.010018 3.830188 3.798982 2.998623 3.866482 22 H 3.996558 3.387506 2.159986 3.473713 4.518301 23 H 3.475801 2.161105 3.375340 3.984696 3.824327 6 7 8 9 10 6 H 0.000000 7 H 2.911209 0.000000 8 H 2.323494 1.771436 0.000000 9 C 3.391038 3.464960 3.844850 0.000000 10 C 3.843653 2.976287 3.394997 1.405736 0.000000 11 H 4.157181 2.582486 2.463138 3.386220 2.159103 12 H 2.478306 4.207050 4.181593 2.158667 3.391900 13 C 3.318319 3.806982 2.795190 3.023943 2.664929 14 H 4.337432 4.341823 3.515245 3.371365 2.707603 15 C 2.780459 4.202428 3.321811 2.679627 3.011881 16 H 3.471203 5.008289 4.330961 2.709610 3.357471 17 C 2.734384 4.347193 2.738849 4.572138 4.561671 18 O 2.373275 4.543375 3.329386 3.789225 4.188820 19 O 3.344130 3.939276 2.410071 4.208945 3.788391 20 H 3.727364 5.408644 3.738174 5.528929 5.519144 21 H 2.259404 3.870362 2.250074 4.803159 4.793900 22 H 4.926991 3.797994 4.299801 2.167590 1.085082 23 H 4.298488 4.477067 4.929095 1.085567 2.163330 11 12 13 14 15 11 H 0.000000 12 H 4.855134 0.000000 13 C 2.508171 3.660346 0.000000 14 H 2.399326 4.439240 1.074673 0.000000 15 C 3.612182 2.563181 1.399150 2.256169 0.000000 16 H 4.402282 2.412377 2.268030 2.833320 1.072959 17 C 4.078388 4.136326 2.309028 3.233764 2.307885 18 O 4.429726 2.953037 2.293081 3.291040 1.411949 19 O 2.905710 4.490832 1.413884 2.064883 2.292347 20 H 4.945548 4.998144 3.041296 3.795979 3.036809 21 H 4.195107 4.254130 2.991955 3.957008 2.993680 22 H 2.508916 4.293097 3.320456 3.010571 3.812784 23 H 4.287855 2.503426 3.826443 4.026310 3.341293 16 17 18 19 20 16 H 0.000000 17 C 3.230922 0.000000 18 O 2.055960 1.452704 0.000000 19 O 3.296088 1.452169 2.330220 0.000000 20 H 3.792917 1.098149 2.076910 2.075790 0.000000 21 H 3.951213 1.097466 2.082208 2.084059 1.860826 22 H 4.018984 5.433769 5.094182 4.492734 6.320601 23 H 3.024233 5.449679 4.503615 5.114434 6.335696 21 22 23 21 H 0.000000 22 H 5.750880 0.000000 23 H 5.766027 2.497839 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 0.704537 0.829791 1.400871 2 6 0 1.119102 1.356457 0.051783 3 6 0 1.071263 -1.350143 0.149466 4 6 0 0.689551 -0.710848 1.460255 5 1 0 1.412330 1.226228 2.158304 6 1 0 -0.288955 1.238768 1.674970 7 1 0 1.413879 -1.056882 2.227674 8 1 0 -0.301790 -1.081968 1.787407 9 6 0 2.039937 0.654225 -0.719546 10 6 0 2.016164 -0.750467 -0.670886 11 1 0 0.889857 -2.423466 0.099980 12 1 0 0.981077 2.427072 -0.090519 13 6 0 -0.632243 -0.739498 -0.966972 14 1 0 -0.378087 -1.478618 -1.704555 15 6 0 -0.622365 0.658465 -1.023741 16 1 0 -0.347400 1.353129 -1.793856 17 6 0 -2.358638 0.028648 0.360101 18 8 0 -1.684364 1.165127 -0.243322 19 8 0 -1.715234 -1.163503 -0.162970 20 1 0 -3.403399 0.030162 0.021866 21 1 0 -2.206635 0.066105 1.446344 22 1 0 2.609956 -1.334533 -1.366358 23 1 0 2.652096 1.161235 -1.458910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9037949 1.0979064 1.0223031 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4339919433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999643 0.026569 0.002903 -0.000202 Ang= 3.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.533651627512E-02 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9999 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 0.000680070 0.000158277 0.000033118 2 6 -0.002172867 0.001903299 -0.000703726 3 6 0.003087819 0.002930202 0.001705216 4 6 -0.000931229 -0.000794376 0.000670446 5 1 -0.000099517 0.000142934 -0.000094342 6 1 0.000028727 -0.000134865 0.000217233 7 1 0.000320693 0.000111152 0.000204861 8 1 0.000018731 -0.000187397 0.000182435 9 6 0.000440634 -0.002216932 -0.000000663 10 6 -0.002137776 -0.001046482 -0.000720027 11 1 -0.000440113 0.000602884 0.000044141 12 1 0.000439822 0.000027782 0.000222345 13 6 -0.000165942 -0.000018763 -0.001367816 14 1 0.000531780 0.000347357 0.000491341 15 6 0.000891470 -0.002500329 0.000241423 16 1 -0.000260618 0.000499073 -0.000415180 17 6 0.000365447 0.000003790 -0.000184883 18 8 0.000032573 0.000450577 -0.000167429 19 8 -0.000826329 -0.000003701 0.000132385 20 1 -0.000012881 0.000008973 -0.000035763 21 1 0.000011434 0.000106965 0.000101225 22 1 0.000101438 -0.000255867 -0.000360214 23 1 0.000096634 -0.000134553 -0.000196127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003087819 RMS 0.000903001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003160541 RMS 0.000398052 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 8 9 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11469 0.00191 0.00283 0.00412 0.00461 Eigenvalues --- 0.00980 0.01335 0.01372 0.01688 0.02078 Eigenvalues --- 0.02239 0.02674 0.02835 0.02922 0.03030 Eigenvalues --- 0.03096 0.03142 0.03529 0.03567 0.03818 Eigenvalues --- 0.03954 0.04253 0.05160 0.05723 0.05906 Eigenvalues --- 0.05992 0.06162 0.06422 0.06634 0.07199 Eigenvalues --- 0.07868 0.08541 0.08788 0.08811 0.09028 Eigenvalues --- 0.09384 0.09637 0.10911 0.14003 0.19450 Eigenvalues --- 0.21958 0.22579 0.23623 0.23970 0.25056 Eigenvalues --- 0.25118 0.25219 0.25251 0.25393 0.25599 Eigenvalues --- 0.26127 0.26923 0.27472 0.28480 0.29637 Eigenvalues --- 0.29872 0.30072 0.31591 0.33433 0.37401 Eigenvalues --- 0.40298 0.47773 0.51163 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R9 1 -0.59916 -0.59854 -0.14937 0.14073 0.12985 R5 D67 D44 D20 D69 1 0.12767 -0.12120 -0.12110 0.11519 0.11205 RFO step: Lambda0=1.568762427D-06 Lambda=-2.09162456D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00744301 RMS(Int)= 0.00004777 Iteration 2 RMS(Cart)= 0.00005850 RMS(Int)= 0.00002198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84671 0.00064 0.00000 0.00117 0.00118 2.84789 R2 2.91369 -0.00010 0.00000 -0.00148 -0.00149 2.91220 R3 2.09737 -0.00005 0.00000 0.00013 0.00013 2.09750 R4 2.09531 0.00013 0.00000 0.00019 0.00019 2.09550 R5 2.62938 -0.00124 0.00000 -0.00461 -0.00462 2.62476 R6 2.05756 0.00000 0.00000 0.00106 0.00106 2.05862 R7 4.08664 0.00066 0.00000 -0.00668 -0.00669 4.07995 R8 2.84877 0.00077 0.00000 0.00119 0.00118 2.84995 R9 2.62218 0.00316 0.00000 0.01014 0.01014 2.63232 R10 2.05918 0.00051 0.00000 0.00020 0.00020 2.05937 R11 4.01817 0.00055 0.00000 0.00527 0.00528 4.02345 R12 2.09864 -0.00002 0.00000 -0.00073 -0.00073 2.09790 R13 2.09369 0.00000 0.00000 0.00075 0.00075 2.09444 R14 2.65646 0.00075 0.00000 0.00074 0.00074 2.65720 R15 2.05142 0.00013 0.00000 -0.00010 -0.00010 2.05133 R16 2.05051 0.00005 0.00000 -0.00001 -0.00001 2.05050 R17 2.03084 -0.00025 0.00000 -0.00175 -0.00175 2.02908 R18 2.64401 0.00110 0.00000 0.00409 0.00409 2.64810 R19 2.67185 -0.00051 0.00000 -0.00075 -0.00076 2.67109 R20 2.02760 0.00002 0.00000 -0.00016 -0.00016 2.02744 R21 2.66820 -0.00005 0.00000 -0.00023 -0.00022 2.66798 R22 2.74521 0.00014 0.00000 -0.00024 -0.00023 2.74498 R23 2.74420 -0.00007 0.00000 -0.00073 -0.00072 2.74348 R24 2.07520 0.00000 0.00000 0.00018 0.00018 2.07538 R25 2.07391 0.00010 0.00000 0.00013 0.00013 2.07404 A1 1.96764 0.00053 0.00000 0.00056 0.00058 1.96821 A2 1.88682 -0.00029 0.00000 -0.00095 -0.00096 1.88586 A3 1.91667 0.00000 0.00000 0.00035 0.00035 1.91701 A4 1.91433 -0.00013 0.00000 -0.00139 -0.00139 1.91294 A5 1.92872 -0.00022 0.00000 0.00132 0.00131 1.93003 A6 1.84518 0.00007 0.00000 0.00001 0.00001 1.84519 A7 2.09686 0.00050 0.00000 0.00528 0.00527 2.10213 A8 2.01079 -0.00028 0.00000 -0.00806 -0.00805 2.00274 A9 1.68197 0.00015 0.00000 0.00750 0.00749 1.68945 A10 2.10331 -0.00024 0.00000 0.00293 0.00293 2.10624 A11 1.66528 0.00020 0.00000 0.00187 0.00182 1.66710 A12 1.72165 -0.00030 0.00000 -0.00964 -0.00962 1.71204 A13 2.09811 -0.00057 0.00000 -0.00520 -0.00520 2.09291 A14 1.99879 0.00030 0.00000 0.00679 0.00673 2.00552 A15 1.70308 0.00055 0.00000 0.00443 0.00439 1.70747 A16 2.10854 0.00026 0.00000 -0.00394 -0.00391 2.10464 A17 1.68205 -0.00073 0.00000 -0.00913 -0.00913 1.67293 A18 1.69679 0.00026 0.00000 0.01101 0.01096 1.70775 A19 1.96903 -0.00028 0.00000 -0.00063 -0.00064 1.96839 A20 1.90881 0.00011 0.00000 0.00390 0.00389 1.91270 A21 1.93347 -0.00008 0.00000 -0.00378 -0.00377 1.92969 A22 1.87923 0.00027 0.00000 0.00250 0.00250 1.88173 A23 1.91905 0.00015 0.00000 0.00088 0.00087 1.91993 A24 1.84956 -0.00016 0.00000 -0.00277 -0.00277 1.84679 A25 2.06455 -0.00018 0.00000 -0.00653 -0.00653 2.05802 A26 2.11185 -0.00002 0.00000 0.00266 0.00266 2.11452 A27 2.09418 0.00021 0.00000 0.00350 0.00350 2.09768 A28 2.05311 -0.00004 0.00000 0.00480 0.00479 2.05790 A29 2.11642 0.00028 0.00000 -0.00252 -0.00254 2.11387 A30 2.10183 -0.00026 0.00000 -0.00392 -0.00394 2.09789 A31 1.54417 -0.00004 0.00000 -0.00014 -0.00027 1.54390 A32 1.87820 0.00025 0.00000 0.00837 0.00835 1.88655 A33 1.80181 -0.00042 0.00000 -0.01416 -0.01413 1.78767 A34 2.28851 0.00038 0.00000 0.00952 0.00951 2.29802 A35 1.94462 -0.00034 0.00000 -0.00737 -0.00737 1.93725 A36 1.90510 0.00002 0.00000 -0.00066 -0.00067 1.90443 A37 1.88388 -0.00033 0.00000 -0.00940 -0.00939 1.87450 A38 1.51239 0.00010 0.00000 0.01316 0.01313 1.52553 A39 1.78747 0.00055 0.00000 0.00307 0.00305 1.79052 A40 2.31558 -0.00003 0.00000 -0.00865 -0.00862 2.30695 A41 1.90794 -0.00040 0.00000 -0.00125 -0.00128 1.90667 A42 1.93601 0.00035 0.00000 0.00698 0.00695 1.94296 A43 1.86186 -0.00006 0.00000 -0.00026 -0.00030 1.86156 A44 1.88869 0.00008 0.00000 -0.00008 -0.00007 1.88862 A45 1.89668 0.00004 0.00000 0.00075 0.00076 1.89744 A46 1.88779 0.00003 0.00000 0.00059 0.00060 1.88839 A47 1.89987 -0.00010 0.00000 -0.00122 -0.00120 1.89867 A48 2.02259 0.00001 0.00000 0.00018 0.00018 2.02276 A49 1.87337 0.00022 0.00000 0.00179 0.00173 1.87510 A50 1.87340 0.00023 0.00000 0.00205 0.00195 1.87536 D1 -0.57208 -0.00026 0.00000 -0.00274 -0.00275 -0.57482 D2 2.96650 -0.00015 0.00000 -0.00367 -0.00366 2.96284 D3 1.17420 0.00017 0.00000 0.00517 0.00518 1.17938 D4 1.54705 -0.00028 0.00000 -0.00479 -0.00479 1.54226 D5 -1.19756 -0.00017 0.00000 -0.00571 -0.00571 -1.20327 D6 -2.98986 0.00015 0.00000 0.00313 0.00313 -2.98673 D7 -2.73097 -0.00036 0.00000 -0.00511 -0.00512 -2.73609 D8 0.80761 -0.00024 0.00000 -0.00604 -0.00604 0.80157 D9 -0.98468 0.00008 0.00000 0.00280 0.00280 -0.98188 D10 -0.01620 -0.00027 0.00000 -0.00145 -0.00145 -0.01765 D11 2.07470 -0.00003 0.00000 0.00398 0.00398 2.07868 D12 -2.17612 -0.00021 0.00000 0.00074 0.00073 -2.17539 D13 -2.11963 -0.00016 0.00000 0.00036 0.00036 -2.11928 D14 -0.02873 0.00008 0.00000 0.00578 0.00578 -0.02295 D15 2.00363 -0.00010 0.00000 0.00254 0.00253 2.00617 D16 2.13600 -0.00005 0.00000 0.00040 0.00040 2.13640 D17 -2.05628 0.00019 0.00000 0.00583 0.00583 -2.05045 D18 -0.02392 0.00001 0.00000 0.00258 0.00258 -0.02134 D19 0.61267 -0.00008 0.00000 -0.00190 -0.00189 0.61079 D20 -2.69889 0.00004 0.00000 -0.00399 -0.00399 -2.70288 D21 -2.94703 -0.00020 0.00000 -0.00338 -0.00336 -2.95038 D22 0.02459 -0.00007 0.00000 -0.00546 -0.00545 0.01913 D23 -1.14306 -0.00048 0.00000 -0.01293 -0.01292 -1.15598 D24 1.82856 -0.00036 0.00000 -0.01502 -0.01502 1.81354 D25 -1.10842 -0.00001 0.00000 -0.00220 -0.00222 -1.11064 D26 2.83592 0.00006 0.00000 0.00411 0.00410 2.84002 D27 0.90386 -0.00033 0.00000 -0.00592 -0.00597 0.89790 D28 1.00700 0.00057 0.00000 0.00488 0.00489 1.01189 D29 -1.33185 0.00064 0.00000 0.01119 0.01121 -1.32063 D30 3.01928 0.00025 0.00000 0.00117 0.00114 3.02042 D31 3.13667 0.00030 0.00000 0.00635 0.00636 -3.14015 D32 0.79783 0.00037 0.00000 0.01266 0.01269 0.81052 D33 -1.13422 -0.00002 0.00000 0.00264 0.00262 -1.13161 D34 0.60235 -0.00017 0.00000 0.00064 0.00064 0.60298 D35 -1.50553 -0.00032 0.00000 -0.00554 -0.00554 -1.51107 D36 2.77020 -0.00036 0.00000 -0.00408 -0.00408 2.76612 D37 -2.94924 -0.00013 0.00000 -0.00604 -0.00606 -2.95530 D38 1.22607 -0.00029 0.00000 -0.01222 -0.01224 1.21383 D39 -0.78138 -0.00032 0.00000 -0.01076 -0.01078 -0.79217 D40 -1.17705 0.00050 0.00000 0.01006 0.01006 -1.16699 D41 2.99826 0.00035 0.00000 0.00388 0.00389 3.00215 D42 0.99081 0.00031 0.00000 0.00533 0.00534 0.99615 D43 -0.62070 -0.00003 0.00000 -0.00486 -0.00488 -0.62558 D44 2.68491 0.00017 0.00000 0.00677 0.00676 2.69168 D45 2.95681 -0.00006 0.00000 -0.00024 -0.00026 2.95655 D46 -0.02076 0.00014 0.00000 0.01139 0.01138 -0.00938 D47 1.17051 0.00002 0.00000 -0.00657 -0.00657 1.16394 D48 -1.80706 0.00023 0.00000 0.00506 0.00507 -1.80199 D49 -2.85980 -0.00011 0.00000 0.00541 0.00538 -2.85442 D50 1.10237 -0.00056 0.00000 -0.00700 -0.00705 1.09532 D51 -0.91105 -0.00049 0.00000 -0.00313 -0.00311 -0.91416 D52 1.29909 0.00053 0.00000 0.01189 0.01187 1.31096 D53 -1.02193 0.00007 0.00000 -0.00052 -0.00056 -1.02248 D54 -3.03535 0.00014 0.00000 0.00335 0.00338 -3.03197 D55 -0.83462 0.00037 0.00000 0.01562 0.01564 -0.81899 D56 3.12755 -0.00009 0.00000 0.00322 0.00321 3.13075 D57 1.11412 -0.00001 0.00000 0.00708 0.00714 1.12126 D58 -0.00135 0.00017 0.00000 0.00625 0.00625 0.00490 D59 2.97765 0.00002 0.00000 -0.00515 -0.00515 2.97250 D60 -2.97475 0.00007 0.00000 0.00839 0.00840 -2.96635 D61 0.00426 -0.00009 0.00000 -0.00301 -0.00300 0.00126 D62 0.00251 0.00050 0.00000 0.00462 0.00462 0.00713 D63 1.79000 0.00029 0.00000 0.00969 0.00970 1.79970 D64 -1.92899 0.00021 0.00000 0.00631 0.00632 -1.92267 D65 -1.81074 0.00011 0.00000 -0.00853 -0.00856 -1.81930 D66 -0.02325 -0.00009 0.00000 -0.00346 -0.00348 -0.02673 D67 2.54095 -0.00018 0.00000 -0.00683 -0.00686 2.53410 D68 1.94648 0.00015 0.00000 -0.00798 -0.00798 1.93849 D69 -2.54922 -0.00006 0.00000 -0.00292 -0.00291 -2.55212 D70 0.01498 -0.00014 0.00000 -0.00629 -0.00628 0.00870 D71 1.93774 0.00027 0.00000 0.01894 0.01895 1.95669 D72 -2.71172 -0.00003 0.00000 0.01109 0.01112 -2.70060 D73 -0.05635 0.00019 0.00000 0.01660 0.01660 -0.03975 D74 -1.96219 0.00030 0.00000 0.00301 0.00303 -1.95916 D75 0.03254 0.00003 0.00000 -0.00664 -0.00664 0.02590 D76 2.73002 -0.00011 0.00000 -0.01417 -0.01420 2.71582 D77 -0.06587 0.00009 0.00000 0.01655 0.01654 -0.04934 D78 -2.09354 0.00005 0.00000 0.01603 0.01603 -2.07751 D79 1.97992 -0.00004 0.00000 0.01537 0.01536 1.99528 D80 0.07478 -0.00017 0.00000 -0.02026 -0.02025 0.05452 D81 2.10304 -0.00009 0.00000 -0.02019 -0.02020 2.08285 D82 -1.96890 -0.00013 0.00000 -0.02038 -0.02037 -1.98927 Item Value Threshold Converged? Maximum Force 0.003161 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.037805 0.001800 NO RMS Displacement 0.007443 0.001200 NO Predicted change in Energy=-1.045802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493207 -0.824966 1.334740 2 6 0 -0.952729 -1.406002 0.022338 3 6 0 -0.858928 1.300640 -0.005861 4 6 0 -0.452938 0.715535 1.323528 5 1 0 -1.187766 -1.173579 2.127233 6 1 0 0.500087 -1.238966 1.602340 7 1 0 -1.146171 1.111625 2.094891 8 1 0 0.554467 1.080698 1.606705 9 6 0 -1.884112 -0.732782 -0.757741 10 6 0 -1.838834 0.672554 -0.771131 11 1 0 -0.670742 2.368584 -0.113973 12 1 0 -0.828160 -2.484500 -0.067484 13 6 0 0.793570 0.597078 -1.149276 14 1 0 0.534885 1.310859 -1.908569 15 6 0 0.764806 -0.803903 -1.139085 16 1 0 0.459210 -1.523520 -1.873812 17 6 0 2.554735 -0.131872 0.155813 18 8 0 1.843366 -1.285860 -0.365977 19 8 0 1.899967 1.042873 -0.390938 20 1 0 3.583502 -0.160718 -0.227517 21 1 0 2.450485 -0.118307 1.248301 22 1 0 -2.439115 1.231254 -1.481699 23 1 0 -2.518986 -1.265161 -1.459064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507037 0.000000 3 C 2.539521 2.708414 0.000000 4 C 1.541068 2.538465 1.508129 0.000000 5 H 1.109950 2.130692 3.283289 2.180519 0.000000 6 H 1.108891 2.152900 3.298914 2.192274 1.768795 7 H 2.180499 3.266702 2.128707 1.110162 2.285811 8 H 2.191608 3.311425 2.155558 1.108331 2.896220 9 C 2.514278 1.388965 2.398152 2.911625 3.000380 10 C 2.913413 2.394822 1.392963 2.512002 3.497515 11 H 3.511275 3.787558 1.089773 2.201459 4.223415 12 H 2.198289 1.089377 3.785767 3.509405 2.581591 13 C 3.138206 2.904233 2.129118 2.771745 4.218581 14 H 4.017185 3.650032 2.358625 3.431713 5.042584 15 C 2.775400 2.159016 2.889604 3.139435 3.823353 16 H 3.419047 2.367016 3.633539 4.008536 4.340893 17 C 3.340689 3.734103 3.705580 3.335829 4.356371 18 O 2.926506 2.825486 3.757934 3.483249 3.926381 19 O 3.492001 3.782282 2.797540 2.929626 4.559379 20 H 4.416043 4.710685 4.681868 4.412075 5.416248 21 H 3.028558 3.839663 3.812945 3.021724 3.888829 22 H 3.993360 3.380324 2.163308 3.475653 4.513700 23 H 3.478921 2.160452 3.383922 3.991808 3.826495 6 7 8 9 10 6 H 0.000000 7 H 2.911709 0.000000 8 H 2.320306 1.769591 0.000000 9 C 3.392729 3.476191 3.850453 0.000000 10 C 3.841592 2.981048 3.398320 1.406129 0.000000 11 H 4.163050 2.585548 2.473968 3.391928 2.161669 12 H 2.470608 4.208219 4.174350 2.158705 3.388742 13 C 3.320930 3.814704 2.808289 3.015262 2.660496 14 H 4.339274 4.346646 3.522855 3.369335 2.708457 15 C 2.788326 4.216595 3.336963 2.677171 3.015669 16 H 3.488018 5.027110 4.347991 2.713307 3.364469 17 C 2.745847 4.359245 2.752542 4.571546 4.561773 18 O 2.383457 4.554244 3.339661 3.788597 4.190243 19 O 3.337605 3.932306 2.408813 4.196040 3.776284 20 H 3.744121 5.420539 3.752404 5.522970 5.512857 21 H 2.277120 3.894276 2.271773 4.815654 4.806436 22 H 4.924651 3.804997 4.303770 2.165544 1.085075 23 H 4.299730 4.490470 4.934380 1.085517 2.165779 11 12 13 14 15 11 H 0.000000 12 H 4.855859 0.000000 13 C 2.520772 3.646423 0.000000 14 H 2.406843 4.433084 1.073744 0.000000 15 C 3.629921 2.551524 1.401313 2.262120 0.000000 16 H 4.418404 2.417359 2.265763 2.835602 1.072875 17 C 4.090081 4.126584 2.310049 3.228457 2.309162 18 O 4.442883 2.943278 2.293706 3.291605 1.411833 19 O 2.905644 4.470979 1.413480 2.058754 2.293228 20 H 4.950642 4.988821 3.034406 3.779622 3.031451 21 H 4.216927 4.252020 3.000920 3.959528 3.001860 22 H 2.508254 4.289756 3.311032 3.005533 3.811083 23 H 4.292945 2.506427 3.812733 4.020456 3.331432 16 17 18 19 20 16 H 0.000000 17 C 3.232226 0.000000 18 O 2.060567 1.452583 0.000000 19 O 3.295613 1.451786 2.329555 0.000000 20 H 3.785330 1.098242 2.076822 2.075964 0.000000 21 H 3.960731 1.097535 2.082707 2.082910 1.861065 22 H 4.017813 5.429373 5.091203 4.478044 6.307335 23 H 3.018015 5.443787 4.497265 5.098535 6.322727 21 22 23 21 H 0.000000 22 H 5.760417 0.000000 23 H 5.774145 2.497795 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 0.706670 0.793215 1.422177 2 6 0 1.111730 1.353058 0.082900 3 6 0 1.074720 -1.354869 0.118551 4 6 0 0.698869 -0.747635 1.446879 5 1 0 1.418514 1.174272 2.183797 6 1 0 -0.286195 1.192788 1.712348 7 1 0 1.424568 -1.111440 2.204155 8 1 0 -0.291015 -1.126782 1.770573 9 6 0 2.031942 0.681260 -0.711531 10 6 0 2.016189 -0.724643 -0.691880 11 1 0 0.905967 -2.428670 0.040589 12 1 0 0.961435 2.426400 -0.027056 13 6 0 -0.627924 -0.712066 -0.986417 14 1 0 -0.378392 -1.437753 -1.737442 15 6 0 -0.628681 0.689071 -1.008633 16 1 0 -0.362005 1.397628 -1.768825 17 6 0 -2.361792 0.010523 0.358162 18 8 0 -1.692113 1.166511 -0.212119 19 8 0 -1.699892 -1.162848 -0.182922 20 1 0 -3.402616 0.009339 0.007704 21 1 0 -2.222571 0.024381 1.446743 22 1 0 2.605315 -1.287174 -1.408733 23 1 0 2.632704 1.210211 -1.444773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001541 1.0979274 1.0234665 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3701409136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.012506 -0.000893 -0.001974 Ang= -1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.541841927566E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9999 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 0.000025848 0.000178861 -0.000086973 2 6 0.001078917 -0.001001895 0.000657618 3 6 -0.000681990 -0.000835920 -0.000851966 4 6 -0.000009574 0.000078990 -0.000199641 5 1 -0.000081290 0.000016568 -0.000056220 6 1 -0.000022203 0.000012332 0.000034235 7 1 0.000055416 -0.000041438 0.000075319 8 1 -0.000011559 0.000049989 -0.000092566 9 6 -0.000499720 0.000920246 -0.000430094 10 6 0.000675649 0.000507714 0.000326805 11 1 -0.000027428 -0.000046138 0.000201877 12 1 0.000052022 -0.000095710 -0.000046122 13 6 0.000012280 -0.000106212 0.000341578 14 1 -0.000103013 -0.000034184 -0.000188346 15 6 -0.000298280 0.000171692 0.000614533 16 1 -0.000028163 0.000101315 0.000027157 17 6 -0.000076351 0.000042936 -0.000052684 18 8 -0.000148483 -0.000110882 -0.000331520 19 8 0.000158153 0.000110931 0.000055308 20 1 0.000020763 -0.000023667 0.000024071 21 1 -0.000026097 0.000001200 -0.000008441 22 1 -0.000026061 0.000020810 0.000000104 23 1 -0.000038835 0.000082463 -0.000014033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078917 RMS 0.000333199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023854 RMS 0.000148035 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 8 9 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11515 0.00008 0.00213 0.00310 0.00456 Eigenvalues --- 0.00984 0.01276 0.01389 0.01664 0.02159 Eigenvalues --- 0.02259 0.02688 0.02812 0.02922 0.03028 Eigenvalues --- 0.03073 0.03163 0.03513 0.03597 0.03802 Eigenvalues --- 0.04044 0.04258 0.05307 0.05723 0.05913 Eigenvalues --- 0.06003 0.06266 0.06462 0.06634 0.07198 Eigenvalues --- 0.07848 0.08568 0.08779 0.08826 0.09037 Eigenvalues --- 0.09376 0.09536 0.10915 0.14060 0.19448 Eigenvalues --- 0.21958 0.22565 0.23619 0.23959 0.25062 Eigenvalues --- 0.25118 0.25220 0.25251 0.25393 0.25619 Eigenvalues --- 0.26127 0.26969 0.27473 0.28487 0.29637 Eigenvalues --- 0.29861 0.30056 0.31588 0.33437 0.37396 Eigenvalues --- 0.40921 0.47762 0.51179 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R9 1 -0.60168 -0.59368 -0.14937 0.14078 0.12858 R5 D67 D44 D69 D20 1 0.12845 -0.12241 -0.11747 0.11486 0.11211 RFO step: Lambda0=1.356560609D-06 Lambda=-9.76727421D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04811938 RMS(Int)= 0.00204172 Iteration 2 RMS(Cart)= 0.00226140 RMS(Int)= 0.00075041 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00075040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84789 -0.00017 0.00000 0.00795 0.00788 2.85577 R2 2.91220 -0.00001 0.00000 0.00065 0.00041 2.91261 R3 2.09750 0.00001 0.00000 0.00020 0.00020 2.09770 R4 2.09550 -0.00002 0.00000 -0.00100 -0.00100 2.09450 R5 2.62476 0.00102 0.00000 0.01957 0.01995 2.64472 R6 2.05862 0.00010 0.00000 0.00409 0.00409 2.06272 R7 4.07995 -0.00046 0.00000 -0.12925 -0.12944 3.95051 R8 2.84995 -0.00009 0.00000 -0.00728 -0.00741 2.84254 R9 2.63232 -0.00097 0.00000 -0.03182 -0.03132 2.60100 R10 2.05937 -0.00007 0.00000 -0.00313 -0.00313 2.05625 R11 4.02345 -0.00019 0.00000 0.14251 0.14228 4.16573 R12 2.09790 0.00000 0.00000 -0.00096 -0.00096 2.09694 R13 2.09444 -0.00002 0.00000 0.00282 0.00282 2.09726 R14 2.65720 -0.00018 0.00000 0.00106 0.00199 2.65918 R15 2.05133 -0.00001 0.00000 -0.00163 -0.00163 2.04970 R16 2.05050 0.00003 0.00000 0.00349 0.00349 2.05399 R17 2.02908 0.00014 0.00000 -0.00729 -0.00729 2.02179 R18 2.64810 -0.00013 0.00000 -0.00849 -0.00880 2.63929 R19 2.67109 0.00012 0.00000 -0.01153 -0.01169 2.65940 R20 2.02744 -0.00008 0.00000 0.00620 0.00620 2.03364 R21 2.66798 -0.00029 0.00000 0.01245 0.01286 2.68084 R22 2.74498 0.00002 0.00000 -0.00549 -0.00561 2.73938 R23 2.74348 -0.00002 0.00000 0.00462 0.00413 2.74761 R24 2.07538 0.00001 0.00000 0.00268 0.00268 2.07805 R25 2.07404 -0.00001 0.00000 -0.00261 -0.00261 2.07143 A1 1.96821 -0.00012 0.00000 0.00256 0.00211 1.97032 A2 1.88586 0.00006 0.00000 -0.01010 -0.00998 1.87588 A3 1.91701 0.00000 0.00000 0.00901 0.00919 1.92621 A4 1.91294 -0.00001 0.00000 0.00446 0.00451 1.91745 A5 1.93003 0.00007 0.00000 -0.00633 -0.00613 1.92390 A6 1.84519 0.00000 0.00000 0.00015 0.00011 1.84530 A7 2.10213 -0.00023 0.00000 -0.02705 -0.02806 2.07407 A8 2.00274 0.00013 0.00000 0.01424 0.01364 2.01637 A9 1.68945 0.00002 0.00000 0.03629 0.03672 1.72617 A10 2.10624 0.00014 0.00000 -0.00667 -0.00653 2.09971 A11 1.66710 -0.00017 0.00000 0.01140 0.01197 1.67906 A12 1.71204 0.00006 0.00000 0.00087 0.00042 1.71245 A13 2.09291 0.00019 0.00000 0.02454 0.02276 2.11567 A14 2.00552 -0.00011 0.00000 -0.01253 -0.01251 1.99301 A15 1.70747 -0.00017 0.00000 -0.05529 -0.05453 1.65293 A16 2.10464 -0.00010 0.00000 0.00928 0.00950 2.11414 A17 1.67293 0.00015 0.00000 -0.02423 -0.02381 1.64911 A18 1.70775 0.00005 0.00000 0.02935 0.02889 1.73663 A19 1.96839 0.00015 0.00000 0.00521 0.00463 1.97303 A20 1.91270 -0.00006 0.00000 -0.00199 -0.00202 1.91068 A21 1.92969 -0.00002 0.00000 -0.00137 -0.00111 1.92859 A22 1.88173 -0.00003 0.00000 0.01247 0.01265 1.89439 A23 1.91993 -0.00007 0.00000 -0.01299 -0.01282 1.90710 A24 1.84679 0.00002 0.00000 -0.00136 -0.00140 1.84539 A25 2.05802 0.00000 0.00000 0.00887 0.00880 2.06682 A26 2.11452 0.00009 0.00000 -0.00255 -0.00253 2.11199 A27 2.09768 -0.00010 0.00000 -0.00794 -0.00792 2.08976 A28 2.05790 0.00005 0.00000 0.00154 0.00160 2.05950 A29 2.11387 -0.00003 0.00000 0.00700 0.00695 2.12082 A30 2.09789 -0.00001 0.00000 -0.00889 -0.00890 2.08899 A31 1.54390 -0.00004 0.00000 -0.04201 -0.04131 1.50259 A32 1.88655 -0.00006 0.00000 -0.00884 -0.00920 1.87735 A33 1.78767 0.00013 0.00000 -0.03102 -0.03000 1.75767 A34 2.29802 -0.00004 0.00000 0.03180 0.03107 2.32909 A35 1.93725 0.00005 0.00000 0.00248 0.00116 1.93841 A36 1.90443 -0.00001 0.00000 0.01099 0.00916 1.91359 A37 1.87450 0.00013 0.00000 0.01553 0.01491 1.88941 A38 1.52553 0.00000 0.00000 0.06764 0.06872 1.59424 A39 1.79052 -0.00012 0.00000 -0.02439 -0.02347 1.76705 A40 2.30695 -0.00010 0.00000 -0.02605 -0.02788 2.27908 A41 1.90667 0.00012 0.00000 -0.00511 -0.00610 1.90056 A42 1.94296 -0.00005 0.00000 -0.00541 -0.00556 1.93740 A43 1.86156 0.00005 0.00000 0.00419 0.00066 1.86222 A44 1.88862 -0.00003 0.00000 0.00041 0.00110 1.88972 A45 1.89744 -0.00002 0.00000 0.00421 0.00513 1.90257 A46 1.88839 0.00000 0.00000 -0.00127 -0.00056 1.88782 A47 1.89867 0.00000 0.00000 -0.00515 -0.00425 1.89443 A48 2.02276 0.00000 0.00000 -0.00184 -0.00190 2.02087 A49 1.87510 -0.00004 0.00000 0.00028 -0.00304 1.87206 A50 1.87536 -0.00012 0.00000 -0.00063 -0.00524 1.87012 D1 -0.57482 0.00017 0.00000 -0.05053 -0.05025 -0.62507 D2 2.96284 0.00003 0.00000 0.00140 0.00173 2.96456 D3 1.17938 -0.00007 0.00000 -0.02078 -0.02096 1.15842 D4 1.54226 0.00013 0.00000 -0.05026 -0.05012 1.49214 D5 -1.20327 -0.00001 0.00000 0.00167 0.00185 -1.20142 D6 -2.98673 -0.00011 0.00000 -0.02051 -0.02083 -3.00756 D7 -2.73609 0.00016 0.00000 -0.05088 -0.05069 -2.78678 D8 0.80157 0.00002 0.00000 0.00106 0.00128 0.80286 D9 -0.98188 -0.00008 0.00000 -0.02113 -0.02140 -1.00329 D10 -0.01765 0.00007 0.00000 0.08445 0.08441 0.06675 D11 2.07868 0.00009 0.00000 0.10229 0.10215 2.18083 D12 -2.17539 0.00007 0.00000 0.09866 0.09862 -2.07677 D13 -2.11928 0.00008 0.00000 0.09248 0.09256 -2.02672 D14 -0.02295 0.00010 0.00000 0.11032 0.11030 0.08736 D15 2.00617 0.00007 0.00000 0.10669 0.10677 2.11293 D16 2.13640 0.00004 0.00000 0.09333 0.09333 2.22973 D17 -2.05045 0.00006 0.00000 0.11117 0.11107 -1.93937 D18 -0.02134 0.00003 0.00000 0.10754 0.10754 0.08620 D19 0.61079 -0.00004 0.00000 0.01959 0.01933 0.63011 D20 -2.70288 -0.00008 0.00000 0.00818 0.00799 -2.69489 D21 -2.95038 0.00009 0.00000 -0.03112 -0.03096 -2.98135 D22 0.01913 0.00005 0.00000 -0.04253 -0.04230 -0.02317 D23 -1.15598 0.00008 0.00000 -0.02445 -0.02453 -1.18051 D24 1.81354 0.00005 0.00000 -0.03586 -0.03586 1.77767 D25 -1.11064 0.00008 0.00000 0.03085 0.03159 -1.07905 D26 2.84002 0.00016 0.00000 0.02880 0.02777 2.86780 D27 0.89790 0.00022 0.00000 0.02026 0.01986 0.91775 D28 1.01189 -0.00018 0.00000 0.01220 0.01281 1.02470 D29 -1.32063 -0.00011 0.00000 0.01015 0.00899 -1.31164 D30 3.02042 -0.00005 0.00000 0.00161 0.00108 3.02150 D31 -3.14015 -0.00006 0.00000 0.00812 0.00894 -3.13121 D32 0.81052 0.00001 0.00000 0.00606 0.00512 0.81564 D33 -1.13161 0.00007 0.00000 -0.00248 -0.00280 -1.13441 D34 0.60298 0.00008 0.00000 -0.07746 -0.07781 0.52517 D35 -1.51107 0.00008 0.00000 -0.08678 -0.08704 -1.59811 D36 2.76612 0.00011 0.00000 -0.08524 -0.08552 2.68060 D37 -2.95530 0.00001 0.00000 -0.02323 -0.02363 -2.97893 D38 1.21383 0.00001 0.00000 -0.03256 -0.03286 1.18098 D39 -0.79217 0.00004 0.00000 -0.03102 -0.03134 -0.82351 D40 -1.16699 -0.00005 0.00000 -0.02112 -0.02080 -1.18779 D41 3.00215 -0.00004 0.00000 -0.03045 -0.03003 2.97212 D42 0.99615 -0.00001 0.00000 -0.02891 -0.02851 0.96763 D43 -0.62558 0.00004 0.00000 0.04650 0.04682 -0.57876 D44 2.69168 -0.00001 0.00000 0.04969 0.05001 2.74168 D45 2.95655 0.00012 0.00000 -0.00593 -0.00619 2.95036 D46 -0.00938 0.00007 0.00000 -0.00274 -0.00300 -0.01238 D47 1.16394 -0.00002 0.00000 -0.02770 -0.02761 1.13633 D48 -1.80199 -0.00007 0.00000 -0.02451 -0.02442 -1.82641 D49 -2.85442 0.00002 0.00000 0.04355 0.04407 -2.81035 D50 1.09532 0.00009 0.00000 0.02931 0.02940 1.12472 D51 -0.91416 0.00006 0.00000 0.03486 0.03613 -0.87804 D52 1.31096 -0.00018 0.00000 0.03495 0.03469 1.34565 D53 -1.02248 -0.00011 0.00000 0.02071 0.02002 -1.00246 D54 -3.03197 -0.00013 0.00000 0.02626 0.02675 -3.00522 D55 -0.81899 -0.00012 0.00000 0.02481 0.02466 -0.79432 D56 3.13075 -0.00005 0.00000 0.01056 0.00999 3.14075 D57 1.12126 -0.00008 0.00000 0.01611 0.01673 1.13799 D58 0.00490 -0.00005 0.00000 -0.02241 -0.02229 -0.01739 D59 2.97250 0.00001 0.00000 -0.02392 -0.02378 2.94872 D60 -2.96635 -0.00003 0.00000 -0.01164 -0.01163 -2.97798 D61 0.00126 0.00002 0.00000 -0.01315 -0.01312 -0.01187 D62 0.00713 -0.00019 0.00000 -0.02790 -0.02805 -0.02093 D63 1.79970 -0.00011 0.00000 0.07188 0.07067 1.87037 D64 -1.92267 -0.00017 0.00000 -0.00492 -0.00527 -1.92794 D65 -1.81930 -0.00005 0.00000 0.02398 0.02484 -1.79446 D66 -0.02673 0.00003 0.00000 0.12376 0.12356 0.09683 D67 2.53410 -0.00003 0.00000 0.04696 0.04762 2.58171 D68 1.93849 -0.00006 0.00000 -0.06304 -0.06302 1.87547 D69 -2.55212 0.00001 0.00000 0.03675 0.03570 -2.51642 D70 0.00870 -0.00005 0.00000 -0.04006 -0.04024 -0.03154 D71 1.95669 0.00001 0.00000 0.10586 0.10513 2.06182 D72 -2.70060 0.00003 0.00000 0.04803 0.04852 -2.65208 D73 -0.03975 0.00002 0.00000 0.12637 0.12626 0.08651 D74 -1.95916 -0.00008 0.00000 -0.06635 -0.06597 -2.02514 D75 0.02590 0.00006 0.00000 -0.06251 -0.06259 -0.03669 D76 2.71582 -0.00002 0.00000 -0.12971 -0.13068 2.58513 D77 -0.04934 -0.00005 0.00000 0.13752 0.13733 0.08800 D78 -2.07751 -0.00007 0.00000 0.13664 0.13710 -1.94040 D79 1.99528 -0.00004 0.00000 0.13587 0.13532 2.13060 D80 0.05452 0.00002 0.00000 -0.16142 -0.16119 -0.10667 D81 2.08285 0.00002 0.00000 -0.15942 -0.15985 1.92299 D82 -1.98927 0.00001 0.00000 -0.16598 -0.16539 -2.15466 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.274718 0.001800 NO RMS Displacement 0.048154 0.001200 NO Predicted change in Energy=-6.908788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511301 -0.804322 1.339317 2 6 0 -0.910537 -1.398702 0.008498 3 6 0 -0.925982 1.320820 0.010708 4 6 0 -0.471492 0.736328 1.320079 5 1 0 -1.246481 -1.153198 2.094310 6 1 0 0.468051 -1.209010 1.664224 7 1 0 -1.120501 1.133271 2.127888 8 1 0 0.551221 1.101584 1.548879 9 6 0 -1.861193 -0.730277 -0.771328 10 6 0 -1.855947 0.676892 -0.773490 11 1 0 -0.756164 2.391555 -0.082511 12 1 0 -0.787178 -2.479641 -0.079932 13 6 0 0.806948 0.576801 -1.130698 14 1 0 0.550706 1.315837 -1.860646 15 6 0 0.752993 -0.818743 -1.116932 16 1 0 0.501274 -1.517324 -1.895867 17 6 0 2.577558 -0.166144 0.139814 18 8 0 1.814689 -1.311639 -0.315443 19 8 0 1.865852 1.017302 -0.315125 20 1 0 3.559399 -0.187056 -0.354957 21 1 0 2.595860 -0.162089 1.235805 22 1 0 -2.457045 1.216388 -1.500835 23 1 0 -2.473339 -1.267066 -1.487994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511210 0.000000 3 C 2.540353 2.719567 0.000000 4 C 1.541284 2.543886 1.504209 0.000000 5 H 1.110053 2.126909 3.250367 2.184113 0.000000 6 H 1.108363 2.162849 3.328286 2.187583 1.768533 7 H 2.178816 3.308593 2.134353 1.109654 2.290184 8 H 2.192110 3.280387 2.143866 1.109821 2.934837 9 C 2.506493 1.399524 2.386042 2.907951 2.961184 10 C 2.909642 2.411098 1.376388 2.510633 3.456148 11 H 3.506449 3.794491 1.088119 2.188167 4.188584 12 H 2.212932 1.091543 3.804075 3.521667 2.587999 13 C 3.121899 2.854844 2.204409 2.768785 4.196444 14 H 3.982800 3.605226 2.383819 3.390830 4.996768 15 C 2.762572 2.090521 2.944191 3.139528 3.797608 16 H 3.464115 2.373582 3.705017 4.045681 4.371356 17 C 3.374482 3.701790 3.808217 3.391782 4.406541 18 O 2.899281 2.745793 3.814118 3.477891 3.899073 19 O 3.421454 3.694610 2.827123 2.866359 4.494781 20 H 4.452211 4.645483 4.746160 4.461666 5.479856 21 H 3.174529 3.915395 4.012886 3.197328 4.059915 22 H 3.991948 3.392413 2.154024 3.482877 4.472748 23 H 3.472378 2.167756 3.367131 3.988264 3.788278 6 7 8 9 10 6 H 0.000000 7 H 2.867886 0.000000 8 H 2.314966 1.769438 0.000000 9 C 3.403891 3.525179 3.815601 0.000000 10 C 3.860057 3.027731 3.371679 1.407180 0.000000 11 H 4.184956 2.569413 2.456565 3.382513 2.151057 12 H 2.496434 4.247200 4.155659 2.166059 3.403967 13 C 3.334001 3.826631 2.742431 2.992754 2.688610 14 H 4.336634 4.328355 3.416250 3.345213 2.717008 15 C 2.822823 4.224831 3.291644 2.638416 3.026788 16 H 3.573571 5.083937 4.327522 2.732268 3.410397 17 C 2.803821 4.395061 2.774642 4.566282 4.604432 18 O 2.396465 4.534622 3.300862 3.749390 4.199718 19 O 3.290613 3.860060 2.282514 4.141620 3.765337 20 H 3.831176 5.459784 3.786069 5.463632 5.499777 21 H 2.409804 4.035482 2.423930 4.921051 4.955778 22 H 4.945335 3.867930 4.285277 2.162573 1.086925 23 H 4.311801 4.546030 4.897046 1.084655 2.161171 11 12 13 14 15 11 H 0.000000 12 H 4.871296 0.000000 13 C 2.614450 3.603773 0.000000 14 H 2.454963 4.400741 1.069887 0.000000 15 C 3.695078 2.491199 1.396655 2.269463 0.000000 16 H 4.488736 2.425651 2.250395 2.833811 1.076158 17 C 4.207726 4.089254 2.302440 3.210333 2.309618 18 O 4.514111 2.861714 2.290500 3.299839 1.418637 19 O 2.969452 4.395735 1.407295 2.051187 2.291814 20 H 5.034634 4.921820 2.959939 3.684837 2.975828 21 H 4.415328 4.306641 3.057205 3.994362 3.059857 22 H 2.507121 4.297447 3.346598 3.030827 3.820142 23 H 4.278970 2.509206 3.779918 3.994384 3.278398 16 17 18 19 20 16 H 0.000000 17 C 3.206343 0.000000 18 O 2.065214 1.449616 0.000000 19 O 3.284075 1.453974 2.329503 0.000000 20 H 3.673710 1.099658 2.076117 2.078501 0.000000 21 H 4.003913 1.096151 2.082802 2.080687 1.859987 22 H 4.047330 5.472691 5.103311 4.486978 6.283334 23 H 3.012858 5.419718 4.445678 5.042076 6.232505 21 22 23 21 H 0.000000 22 H 5.909420 0.000000 23 H 5.859764 2.483540 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 0.680324 0.671210 1.481910 2 6 0 1.017725 1.363141 0.181469 3 6 0 1.177537 -1.347005 0.021437 4 6 0 0.721926 -0.865568 1.371727 5 1 0 1.412574 1.014774 2.242167 6 1 0 -0.311653 1.002444 1.848973 7 1 0 1.408910 -1.273212 2.141929 8 1 0 -0.274612 -1.298563 1.597850 9 6 0 1.984924 0.794036 -0.654780 10 6 0 2.054326 -0.608807 -0.740632 11 1 0 1.062758 -2.418102 -0.132117 12 1 0 0.835228 2.439105 0.159935 13 6 0 -0.617418 -0.632753 -1.040352 14 1 0 -0.338624 -1.312865 -1.817770 15 6 0 -0.637318 0.760469 -0.944540 16 1 0 -0.440435 1.516010 -1.685157 17 6 0 -2.396244 -0.062562 0.305712 18 8 0 -1.705574 1.147309 -0.095003 19 8 0 -1.633031 -1.177007 -0.232393 20 1 0 -3.388581 -0.066117 -0.168103 21 1 0 -2.389903 -0.131644 1.399666 22 1 0 2.666871 -1.071442 -1.510154 23 1 0 2.551610 1.404232 -1.349764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9082667 1.1020299 1.0236018 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5908627615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999031 -0.041452 0.001702 -0.014712 Ang= -5.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.454847373527E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9999 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 0.000363053 -0.001391463 -0.000871724 2 6 -0.005924951 0.005441720 -0.003265457 3 6 0.004635658 0.005428789 0.006449084 4 6 0.000008246 -0.001367975 0.001667747 5 1 0.000006612 0.000444873 0.000192207 6 1 -0.000026964 -0.000278307 -0.000728642 7 1 -0.000226555 0.000228224 -0.000349341 8 1 0.000356313 -0.000242547 0.000758710 9 6 0.002747435 -0.005638664 0.001676942 10 6 -0.005302670 -0.005052568 -0.005345641 11 1 0.000543781 0.000894907 -0.001093358 12 1 0.000488552 0.001313101 0.000714028 13 6 0.000721482 0.003545853 -0.000787421 14 1 -0.001843344 0.000032546 -0.000847708 15 6 0.000577125 -0.002210062 -0.000408803 16 1 -0.000944466 -0.000345858 0.001172195 17 6 0.000342040 0.000470745 0.001299058 18 8 0.000659610 -0.000711328 -0.001076895 19 8 0.003527294 0.000138060 -0.000302588 20 1 0.000191943 -0.000016216 0.000503512 21 1 -0.000633908 -0.000212830 0.000059658 22 1 -0.000225373 0.000102606 0.000370035 23 1 -0.000040915 -0.000573606 0.000214399 ------------------------------------------------------------------- Cartesian Forces: Max 0.006449084 RMS 0.002252160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009070206 RMS 0.001109979 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11502 -0.00071 0.00149 0.00398 0.00470 Eigenvalues --- 0.00986 0.01286 0.01412 0.01674 0.02156 Eigenvalues --- 0.02255 0.02689 0.02835 0.02931 0.03031 Eigenvalues --- 0.03080 0.03169 0.03531 0.03587 0.03812 Eigenvalues --- 0.04079 0.04221 0.05318 0.05722 0.05917 Eigenvalues --- 0.06029 0.06262 0.06458 0.06623 0.07181 Eigenvalues --- 0.08003 0.08561 0.08782 0.08823 0.09033 Eigenvalues --- 0.09363 0.10090 0.10909 0.14052 0.19466 Eigenvalues --- 0.21954 0.22463 0.23654 0.23825 0.25066 Eigenvalues --- 0.25114 0.25220 0.25251 0.25389 0.25608 Eigenvalues --- 0.26115 0.27006 0.27469 0.28284 0.29556 Eigenvalues --- 0.29818 0.29987 0.31521 0.33487 0.37179 Eigenvalues --- 0.41355 0.47800 0.51216 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R9 1 -0.60088 -0.59291 -0.14983 0.14115 0.12988 D67 R5 D44 D69 D20 1 -0.12648 0.12634 -0.12004 0.11231 0.11131 RFO step: Lambda0=4.117334805D-06 Lambda=-1.73717063D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06601621 RMS(Int)= 0.00266647 Iteration 2 RMS(Cart)= 0.00315873 RMS(Int)= 0.00083538 Iteration 3 RMS(Cart)= 0.00000546 RMS(Int)= 0.00083537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85577 -0.00062 0.00000 0.00661 0.00673 2.86250 R2 2.91261 -0.00017 0.00000 0.00266 0.00258 2.91519 R3 2.09770 -0.00001 0.00000 0.00241 0.00241 2.10011 R4 2.09450 -0.00014 0.00000 -0.00579 -0.00579 2.08871 R5 2.64472 -0.00526 0.00000 -0.02383 -0.02373 2.62099 R6 2.06272 -0.00130 0.00000 -0.00046 -0.00046 2.06226 R7 3.95051 0.00099 0.00000 -0.10075 -0.10034 3.85017 R8 2.84254 0.00121 0.00000 -0.00591 -0.00603 2.83652 R9 2.60100 0.00907 0.00000 0.04271 0.04233 2.64332 R10 2.05625 0.00106 0.00000 -0.00282 -0.00282 2.05343 R11 4.16573 0.00104 0.00000 0.11112 0.11092 4.27665 R12 2.09694 -0.00004 0.00000 -0.00211 -0.00211 2.09483 R13 2.09726 0.00040 0.00000 0.00383 0.00383 2.10109 R14 2.65918 0.00082 0.00000 -0.00513 -0.00542 2.65376 R15 2.04970 0.00017 0.00000 -0.00106 -0.00106 2.04864 R16 2.05399 -0.00007 0.00000 -0.00187 -0.00187 2.05212 R17 2.02179 0.00104 0.00000 -0.00447 -0.00447 2.01732 R18 2.63929 0.00272 0.00000 0.01128 0.01167 2.65097 R19 2.65940 0.00266 0.00000 -0.00236 -0.00239 2.65702 R20 2.03364 -0.00040 0.00000 -0.00148 -0.00148 2.03216 R21 2.68084 0.00064 0.00000 0.00600 0.00602 2.68686 R22 2.73938 0.00095 0.00000 -0.00172 -0.00171 2.73767 R23 2.74761 0.00042 0.00000 0.00280 0.00278 2.75039 R24 2.07805 -0.00005 0.00000 -0.00223 -0.00223 2.07582 R25 2.07143 0.00005 0.00000 0.00180 0.00180 2.07323 A1 1.97032 0.00145 0.00000 0.00278 -0.00022 1.97010 A2 1.87588 -0.00062 0.00000 -0.00822 -0.00763 1.86825 A3 1.92621 -0.00045 0.00000 -0.00174 -0.00062 1.92559 A4 1.91745 -0.00038 0.00000 -0.01508 -0.01364 1.90381 A5 1.92390 -0.00046 0.00000 0.01103 0.01132 1.93521 A6 1.84530 0.00038 0.00000 0.01105 0.01065 1.85595 A7 2.07407 0.00192 0.00000 0.00003 -0.00196 2.07211 A8 2.01637 -0.00096 0.00000 -0.02903 -0.02834 1.98804 A9 1.72617 -0.00065 0.00000 0.04991 0.04945 1.77562 A10 2.09971 -0.00109 0.00000 0.00444 0.00397 2.10367 A11 1.67906 0.00109 0.00000 0.02306 0.02305 1.70211 A12 1.71245 -0.00019 0.00000 -0.01822 -0.01750 1.69495 A13 2.11567 -0.00136 0.00000 0.00898 0.00782 2.12349 A14 1.99301 0.00083 0.00000 0.04503 0.04477 2.03778 A15 1.65293 0.00075 0.00000 -0.04806 -0.04905 1.60389 A16 2.11414 0.00068 0.00000 -0.03030 -0.03118 2.08296 A17 1.64911 -0.00067 0.00000 -0.00326 -0.00290 1.64621 A18 1.73663 -0.00051 0.00000 -0.01371 -0.01233 1.72431 A19 1.97303 -0.00118 0.00000 -0.01652 -0.01894 1.95409 A20 1.91068 0.00027 0.00000 0.01435 0.01585 1.92653 A21 1.92859 0.00029 0.00000 -0.00618 -0.00619 1.92240 A22 1.89439 0.00049 0.00000 0.00372 0.00467 1.89906 A23 1.90710 0.00043 0.00000 0.00895 0.00945 1.91655 A24 1.84539 -0.00022 0.00000 -0.00323 -0.00362 1.84178 A25 2.06682 -0.00002 0.00000 -0.03322 -0.03328 2.03354 A26 2.11199 -0.00050 0.00000 0.01455 0.01443 2.12642 A27 2.08976 0.00057 0.00000 0.02350 0.02343 2.11319 A28 2.05950 -0.00076 0.00000 0.02302 0.02226 2.08176 A29 2.12082 0.00025 0.00000 -0.02018 -0.02033 2.10049 A30 2.08899 0.00052 0.00000 0.00408 0.00416 2.09315 A31 1.50259 0.00068 0.00000 -0.03402 -0.03417 1.46842 A32 1.87735 -0.00101 0.00000 -0.03869 -0.03921 1.83814 A33 1.75767 0.00060 0.00000 0.04232 0.04264 1.80031 A34 2.32909 -0.00044 0.00000 0.00081 -0.00051 2.32858 A35 1.93841 0.00077 0.00000 0.02640 0.02705 1.96546 A36 1.91359 -0.00035 0.00000 -0.00474 -0.00537 1.90822 A37 1.88941 0.00036 0.00000 0.02795 0.02735 1.91676 A38 1.59424 -0.00150 0.00000 0.00081 -0.00023 1.59402 A39 1.76705 0.00095 0.00000 -0.02283 -0.02178 1.74526 A40 2.27908 0.00092 0.00000 0.02017 0.02053 2.29961 A41 1.90056 -0.00065 0.00000 0.00101 -0.00001 1.90056 A42 1.93740 -0.00003 0.00000 -0.03066 -0.03021 1.90719 A43 1.86222 0.00012 0.00000 0.00141 -0.00088 1.86134 A44 1.88972 0.00001 0.00000 0.00157 0.00207 1.89179 A45 1.90257 -0.00029 0.00000 -0.00366 -0.00313 1.89944 A46 1.88782 0.00010 0.00000 -0.00482 -0.00406 1.88377 A47 1.89443 0.00003 0.00000 0.00320 0.00350 1.89792 A48 2.02087 0.00005 0.00000 0.00228 0.00225 2.02312 A49 1.87206 0.00092 0.00000 0.00508 0.00218 1.87424 A50 1.87012 0.00002 0.00000 0.01224 0.00922 1.87934 D1 -0.62507 -0.00097 0.00000 -0.12919 -0.13007 -0.75514 D2 2.96456 -0.00037 0.00000 -0.07471 -0.07599 2.88857 D3 1.15842 0.00046 0.00000 -0.07228 -0.07317 1.08525 D4 1.49214 -0.00096 0.00000 -0.15198 -0.15234 1.33979 D5 -1.20142 -0.00036 0.00000 -0.09750 -0.09827 -1.29969 D6 -3.00756 0.00047 0.00000 -0.09508 -0.09545 -3.10301 D7 -2.78678 -0.00109 0.00000 -0.14434 -0.14427 -2.93105 D8 0.80286 -0.00049 0.00000 -0.08986 -0.09020 0.71266 D9 -1.00329 0.00034 0.00000 -0.08743 -0.08737 -1.09066 D10 0.06675 -0.00063 0.00000 0.13637 0.13594 0.20269 D11 2.18083 -0.00061 0.00000 0.14025 0.14027 2.32111 D12 -2.07677 -0.00055 0.00000 0.14121 0.14161 -1.93517 D13 -2.02672 -0.00054 0.00000 0.15546 0.15504 -1.87169 D14 0.08736 -0.00052 0.00000 0.15934 0.15937 0.24673 D15 2.11293 -0.00046 0.00000 0.16030 0.16070 2.27363 D16 2.22973 -0.00051 0.00000 0.14448 0.14361 2.37334 D17 -1.93937 -0.00049 0.00000 0.14835 0.14795 -1.79143 D18 0.08620 -0.00043 0.00000 0.14931 0.14928 0.23548 D19 0.63011 0.00005 0.00000 0.04291 0.04208 0.67220 D20 -2.69489 0.00046 0.00000 0.07531 0.07518 -2.61971 D21 -2.98135 -0.00050 0.00000 -0.02301 -0.02418 -3.00553 D22 -0.02317 -0.00009 0.00000 0.00940 0.00892 -0.01425 D23 -1.18051 -0.00031 0.00000 -0.02907 -0.02942 -1.20993 D24 1.77767 0.00009 0.00000 0.00334 0.00368 1.78136 D25 -1.07905 -0.00054 0.00000 0.04988 0.05081 -1.02824 D26 2.86780 -0.00096 0.00000 0.01734 0.01759 2.88539 D27 0.91775 -0.00070 0.00000 0.05096 0.05061 0.96836 D28 1.02470 0.00158 0.00000 0.06649 0.06768 1.09238 D29 -1.31164 0.00115 0.00000 0.03395 0.03446 -1.27718 D30 3.02150 0.00142 0.00000 0.06758 0.06748 3.08898 D31 -3.13121 0.00067 0.00000 0.07256 0.07320 -3.05800 D32 0.81564 0.00024 0.00000 0.04002 0.03999 0.85563 D33 -1.13441 0.00051 0.00000 0.07365 0.07300 -1.06141 D34 0.52517 -0.00064 0.00000 -0.11555 -0.11506 0.41011 D35 -1.59811 -0.00055 0.00000 -0.12555 -0.12595 -1.72406 D36 2.68060 -0.00077 0.00000 -0.12848 -0.12929 2.55130 D37 -2.97893 -0.00003 0.00000 -0.05330 -0.05092 -3.02985 D38 1.18098 0.00006 0.00000 -0.06331 -0.06181 1.11917 D39 -0.82351 -0.00017 0.00000 -0.06624 -0.06515 -0.88866 D40 -1.18779 -0.00008 0.00000 -0.08323 -0.08211 -1.26990 D41 2.97212 0.00000 0.00000 -0.09323 -0.09300 2.87912 D42 0.96763 -0.00022 0.00000 -0.09616 -0.09634 0.87129 D43 -0.57876 0.00019 0.00000 0.03117 0.03201 -0.54675 D44 2.74168 0.00006 0.00000 -0.01356 -0.01299 2.72869 D45 2.95036 -0.00045 0.00000 -0.05154 -0.04965 2.90071 D46 -0.01238 -0.00058 0.00000 -0.09627 -0.09466 -0.10703 D47 1.13633 0.00043 0.00000 -0.02613 -0.02659 1.10974 D48 -1.82641 0.00030 0.00000 -0.07086 -0.07159 -1.89800 D49 -2.81035 -0.00109 0.00000 0.04024 0.04056 -2.76979 D50 1.12472 -0.00066 0.00000 0.06054 0.05881 1.18354 D51 -0.87804 -0.00018 0.00000 0.06105 0.06120 -0.81683 D52 1.34565 0.00028 0.00000 0.03851 0.03921 1.38486 D53 -1.00246 0.00071 0.00000 0.05881 0.05747 -0.94500 D54 -3.00522 0.00119 0.00000 0.05932 0.05986 -2.94537 D55 -0.79432 -0.00015 0.00000 0.07339 0.07437 -0.71996 D56 3.14075 0.00028 0.00000 0.09369 0.09262 -3.04981 D57 1.13799 0.00075 0.00000 0.09420 0.09501 1.23300 D58 -0.01739 0.00028 0.00000 0.00160 0.00179 -0.01560 D59 2.94872 0.00038 0.00000 0.04287 0.04400 2.99272 D60 -2.97798 -0.00001 0.00000 -0.02951 -0.03012 -3.00810 D61 -0.01187 0.00009 0.00000 0.01175 0.01208 0.00021 D62 -0.02093 0.00108 0.00000 -0.04138 -0.04085 -0.06178 D63 1.87037 -0.00016 0.00000 0.00083 0.00146 1.87183 D64 -1.92794 0.00012 0.00000 -0.02881 -0.02867 -1.95660 D65 -1.79446 0.00134 0.00000 0.04820 0.04835 -1.74611 D66 0.09683 0.00009 0.00000 0.09040 0.09066 0.18749 D67 2.58171 0.00038 0.00000 0.06076 0.06053 2.64225 D68 1.87547 0.00113 0.00000 -0.01336 -0.01307 1.86240 D69 -2.51642 -0.00011 0.00000 0.02885 0.02924 -2.48718 D70 -0.03154 0.00017 0.00000 -0.00079 -0.00088 -0.03242 D71 2.06182 -0.00140 0.00000 -0.10498 -0.10571 1.95611 D72 -2.65208 -0.00028 0.00000 -0.12073 -0.12058 -2.77266 D73 0.08651 -0.00043 0.00000 -0.07978 -0.07962 0.00689 D74 -2.02514 -0.00042 0.00000 0.06041 0.06096 -1.96418 D75 -0.03669 0.00018 0.00000 0.08152 0.08146 0.04477 D76 2.58513 0.00085 0.00000 0.07614 0.07635 2.66149 D77 0.08800 -0.00039 0.00000 -0.12824 -0.12770 -0.03971 D78 -1.94040 -0.00057 0.00000 -0.12413 -0.12355 -2.06395 D79 2.13060 -0.00044 0.00000 -0.12559 -0.12567 2.00493 D80 -0.10667 0.00053 0.00000 0.12716 0.12716 0.02049 D81 1.92299 0.00066 0.00000 0.12732 0.12711 2.05010 D82 -2.15466 0.00080 0.00000 0.12907 0.12951 -2.02515 Item Value Threshold Converged? Maximum Force 0.009070 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.292279 0.001800 NO RMS Displacement 0.065880 0.001200 NO Predicted change in Energy=-1.367514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506206 -0.784066 1.328567 2 6 0 -0.851939 -1.373278 -0.023405 3 6 0 -0.960772 1.331610 0.031636 4 6 0 -0.416432 0.755813 1.306474 5 1 0 -1.309326 -1.091083 2.032690 6 1 0 0.430419 -1.227802 1.712649 7 1 0 -0.975442 1.187436 2.160909 8 1 0 0.637874 1.079970 1.446376 9 6 0 -1.844597 -0.768386 -0.779985 10 6 0 -1.886338 0.635031 -0.752397 11 1 0 -0.838408 2.401548 -0.113353 12 1 0 -0.677839 -2.448224 -0.094935 13 6 0 0.833898 0.615281 -1.146363 14 1 0 0.543264 1.372761 -1.840161 15 6 0 0.739328 -0.784351 -1.151291 16 1 0 0.479363 -1.481871 -1.927380 17 6 0 2.544074 -0.203212 0.174041 18 8 0 1.803528 -1.320451 -0.375625 19 8 0 1.920108 1.005599 -0.343414 20 1 0 3.571710 -0.245134 -0.211785 21 1 0 2.441193 -0.213220 1.266265 22 1 0 -2.546665 1.170813 -1.427795 23 1 0 -2.463402 -1.333216 -1.467956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514770 0.000000 3 C 2.522844 2.707636 0.000000 4 C 1.542651 2.547797 1.501020 0.000000 5 H 1.111328 2.125173 3.161510 2.176160 0.000000 6 H 1.105300 2.163212 3.363303 2.194735 1.774212 7 H 2.190844 3.368047 2.134199 1.108536 2.306418 8 H 2.190303 3.224628 2.149530 1.111850 2.974697 9 C 2.497504 1.386967 2.418648 2.952312 2.881283 10 C 2.872110 2.373756 1.398786 2.532620 3.327030 11 H 3.512496 3.775922 1.086629 2.214140 4.126225 12 H 2.196643 1.091301 3.792522 3.506869 2.601422 13 C 3.143140 2.838565 2.263106 2.756716 4.196602 14 H 3.974182 3.576021 2.401549 3.347081 4.949908 15 C 2.775077 2.037424 2.960903 3.122258 3.798527 16 H 3.472674 2.325785 3.718522 4.033297 4.362829 17 C 3.312783 3.597353 3.828826 3.311606 4.369392 18 O 2.920078 2.679246 3.852356 3.473982 3.942392 19 O 3.447523 3.666838 2.923425 2.871226 4.524509 20 H 4.392326 4.569121 4.805077 4.383181 5.438548 21 H 3.002817 3.722056 3.934993 3.017724 3.927396 22 H 3.947474 3.364046 2.161215 3.490894 4.315337 23 H 3.457270 2.164519 3.407047 4.031325 3.693919 6 7 8 9 10 6 H 0.000000 7 H 2.830328 0.000000 8 H 2.332328 1.767738 0.000000 9 C 3.405875 3.637242 3.812580 0.000000 10 C 3.861860 3.101973 3.377014 1.404309 0.000000 11 H 4.256335 2.581689 2.521652 3.391947 2.151074 12 H 2.446431 4.288989 4.068771 2.156959 3.376269 13 C 3.425449 3.813021 2.641336 3.036957 2.748688 14 H 4.404330 4.283617 3.300909 3.377923 2.762325 15 C 2.914486 4.218892 3.199040 2.610516 3.011293 16 H 3.649213 5.094680 4.239149 2.688190 3.385026 17 C 2.807960 4.274172 2.626594 4.526591 4.603205 18 O 2.500980 4.521746 3.231170 3.711752 4.192969 19 O 3.381515 3.832611 2.202953 4.184569 3.846247 20 H 3.812715 5.325272 3.621159 5.471108 5.554929 21 H 2.296051 3.799424 2.226374 4.781563 4.849954 22 H 4.947602 3.917629 4.290734 2.161724 1.085935 23 H 4.301343 4.662228 4.892311 1.084092 2.172331 11 12 13 14 15 11 H 0.000000 12 H 4.852465 0.000000 13 C 2.656025 3.574341 0.000000 14 H 2.439116 4.374567 1.067520 0.000000 15 C 3.703582 2.427494 1.402832 2.272908 0.000000 16 H 4.484212 2.372932 2.265773 2.856679 1.075375 17 C 4.278850 3.936135 2.310433 3.247144 2.313295 18 O 4.571859 2.740045 2.298103 3.314592 1.421824 19 O 3.100163 4.328968 1.406032 2.066581 2.291468 20 H 5.144293 4.788103 3.018172 3.800089 3.032459 21 H 4.415444 4.071421 3.015060 3.970812 3.011164 22 H 2.482057 4.285611 3.437445 3.123858 3.833650 23 H 4.292321 2.513297 3.843468 4.062128 3.264814 16 17 18 19 20 16 H 0.000000 17 C 3.211537 0.000000 18 O 2.046317 1.448711 0.000000 19 O 3.282103 1.455444 2.329192 0.000000 20 H 3.746384 1.098478 2.075962 2.075921 0.000000 21 H 3.956971 1.097104 2.080476 2.085213 1.861107 22 H 4.055017 5.510848 5.122269 4.599482 6.396725 23 H 2.982119 5.389608 4.404548 5.094095 6.259749 21 22 23 21 H 0.000000 22 H 5.835429 0.000000 23 H 5.725854 2.505735 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 0.680884 0.531326 1.527995 2 6 0 0.963139 1.321790 0.267032 3 6 0 1.223881 -1.353519 -0.058592 4 6 0 0.676679 -0.993142 1.291874 5 1 0 1.481046 0.783871 2.256700 6 1 0 -0.270286 0.862007 1.983642 7 1 0 1.277709 -1.505925 2.069478 8 1 0 -0.354540 -1.394534 1.399964 9 6 0 1.970968 0.886808 -0.580758 10 6 0 2.091532 -0.501987 -0.750458 11 1 0 1.158206 -2.398240 -0.350152 12 1 0 0.727804 2.384247 0.349131 13 6 0 -0.633639 -0.586410 -1.099176 14 1 0 -0.316663 -1.221910 -1.896211 15 6 0 -0.617423 0.803445 -0.909503 16 1 0 -0.414049 1.615979 -1.583936 17 6 0 -2.357102 -0.060443 0.346900 18 8 0 -1.692405 1.163597 -0.051431 19 8 0 -1.678307 -1.147175 -0.343440 20 1 0 -3.393780 -0.025347 -0.014653 21 1 0 -2.230739 -0.196276 1.428205 22 1 0 2.765575 -0.899311 -1.503488 23 1 0 2.541890 1.576856 -1.191607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9081153 1.1029119 1.0246885 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7235366336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999248 -0.038700 0.002268 -0.001071 Ang= -4.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.375335800913E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9999 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 -0.000801538 0.001453867 -0.000212988 2 6 0.005609588 -0.006596207 0.006348137 3 6 -0.005748733 -0.007360484 -0.010553740 4 6 -0.000958691 -0.001060202 -0.000640610 5 1 0.000704260 -0.000431759 0.000341504 6 1 0.000430825 0.000349864 -0.000162917 7 1 -0.000455910 -0.000865765 0.000080531 8 1 -0.000891881 0.001242784 0.001150663 9 6 -0.006018261 0.006002731 -0.002327820 10 6 0.004278025 0.008512128 0.006162414 11 1 0.000552781 0.000296555 0.002320832 12 1 0.000068061 -0.001095658 0.000060257 13 6 -0.000934385 -0.004779314 0.000005278 14 1 -0.000018310 0.000791251 -0.000119779 15 6 0.001385706 -0.001127479 0.004155616 16 1 -0.000654145 0.001243608 -0.002430745 17 6 0.000266384 -0.000720768 -0.000885951 18 8 0.001969118 0.001662141 -0.000865690 19 8 -0.000155682 0.001470524 -0.001070654 20 1 0.000109403 -0.000034748 0.000136337 21 1 -0.000060870 0.000236202 0.000135013 22 1 0.000723685 0.000179200 -0.000737087 23 1 0.000600569 0.000631531 -0.000888601 ------------------------------------------------------------------- Cartesian Forces: Max 0.010553740 RMS 0.002963171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010441836 RMS 0.001362954 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11495 0.00023 0.00199 0.00350 0.00482 Eigenvalues --- 0.00989 0.01317 0.01414 0.01708 0.02161 Eigenvalues --- 0.02245 0.02701 0.02833 0.02932 0.03026 Eigenvalues --- 0.03135 0.03174 0.03565 0.03568 0.03798 Eigenvalues --- 0.04100 0.04215 0.05306 0.05723 0.05919 Eigenvalues --- 0.06051 0.06262 0.06460 0.06619 0.07190 Eigenvalues --- 0.08016 0.08591 0.08814 0.08877 0.09038 Eigenvalues --- 0.09444 0.10131 0.10858 0.14003 0.19501 Eigenvalues --- 0.21892 0.22559 0.23663 0.23940 0.25073 Eigenvalues --- 0.25118 0.25220 0.25250 0.25389 0.25635 Eigenvalues --- 0.26128 0.27037 0.27461 0.28493 0.29602 Eigenvalues --- 0.29857 0.30045 0.31556 0.33473 0.37354 Eigenvalues --- 0.41865 0.47800 0.51207 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R9 1 -0.60127 -0.59313 -0.14936 0.14000 0.13059 D67 R5 D44 D65 D69 1 -0.12809 0.12566 -0.12018 -0.11420 0.11181 RFO step: Lambda0=1.714540455D-05 Lambda=-2.44729564D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03253648 RMS(Int)= 0.00060341 Iteration 2 RMS(Cart)= 0.00068915 RMS(Int)= 0.00023413 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00023413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86250 -0.00072 0.00000 -0.00480 -0.00466 2.85785 R2 2.91519 -0.00059 0.00000 -0.00495 -0.00482 2.91037 R3 2.10011 -0.00017 0.00000 -0.00086 -0.00086 2.09925 R4 2.08871 0.00017 0.00000 0.00238 0.00238 2.09110 R5 2.62099 0.00848 0.00000 0.02158 0.02145 2.64244 R6 2.06226 0.00109 0.00000 0.00030 0.00030 2.06256 R7 3.85017 0.00139 0.00000 0.01558 0.01580 3.86597 R8 2.83652 0.00106 0.00000 0.00825 0.00825 2.84477 R9 2.64332 -0.01044 0.00000 -0.02626 -0.02647 2.61685 R10 2.05343 0.00004 0.00000 0.00326 0.00326 2.05669 R11 4.27665 0.00101 0.00000 -0.03232 -0.03239 4.24426 R12 2.09483 -0.00005 0.00000 0.00150 0.00150 2.09632 R13 2.10109 -0.00034 0.00000 -0.00316 -0.00316 2.09793 R14 2.65376 0.00022 0.00000 0.00412 0.00375 2.65751 R15 2.04864 -0.00011 0.00000 -0.00076 -0.00076 2.04788 R16 2.05212 0.00011 0.00000 0.00095 0.00095 2.05307 R17 2.01732 0.00064 0.00000 0.00389 0.00389 2.02121 R18 2.65097 -0.00112 0.00000 -0.00187 -0.00153 2.64944 R19 2.65702 -0.00008 0.00000 -0.00252 -0.00249 2.65453 R20 2.03216 0.00111 0.00000 0.00534 0.00534 2.03751 R21 2.68686 0.00046 0.00000 -0.00049 -0.00045 2.68641 R22 2.73767 -0.00084 0.00000 -0.00085 -0.00094 2.73673 R23 2.75039 -0.00023 0.00000 0.00025 0.00016 2.75055 R24 2.07582 0.00006 0.00000 -0.00059 -0.00059 2.07523 R25 2.07323 0.00014 0.00000 0.00112 0.00112 2.07434 A1 1.97010 -0.00130 0.00000 -0.00192 -0.00257 1.96753 A2 1.86825 0.00066 0.00000 0.00178 0.00199 1.87025 A3 1.92559 0.00033 0.00000 0.00342 0.00361 1.92920 A4 1.90381 0.00014 0.00000 0.00420 0.00450 1.90832 A5 1.93521 0.00054 0.00000 -0.00245 -0.00235 1.93286 A6 1.85595 -0.00031 0.00000 -0.00505 -0.00515 1.85081 A7 2.07211 -0.00201 0.00000 -0.00387 -0.00399 2.06812 A8 1.98804 0.00057 0.00000 0.00623 0.00645 1.99448 A9 1.77562 0.00181 0.00000 -0.01275 -0.01298 1.76264 A10 2.10367 0.00159 0.00000 0.00172 0.00156 2.10524 A11 1.70211 -0.00176 0.00000 -0.00113 -0.00107 1.70105 A12 1.69495 -0.00015 0.00000 0.00587 0.00601 1.70096 A13 2.12349 0.00136 0.00000 -0.00324 -0.00340 2.12009 A14 2.03778 -0.00093 0.00000 -0.03321 -0.03318 2.00460 A15 1.60389 0.00020 0.00000 0.02924 0.02878 1.63266 A16 2.08296 -0.00076 0.00000 0.02715 0.02676 2.10972 A17 1.64621 0.00077 0.00000 -0.00306 -0.00291 1.64331 A18 1.72431 0.00021 0.00000 0.00450 0.00515 1.72946 A19 1.95409 0.00134 0.00000 0.01180 0.01112 1.96520 A20 1.92653 -0.00043 0.00000 -0.01143 -0.01093 1.91560 A21 1.92240 -0.00028 0.00000 0.00829 0.00820 1.93060 A22 1.89906 -0.00036 0.00000 -0.00303 -0.00283 1.89622 A23 1.91655 -0.00028 0.00000 -0.00432 -0.00418 1.91237 A24 1.84178 -0.00008 0.00000 -0.00236 -0.00245 1.83933 A25 2.03354 -0.00025 0.00000 0.01607 0.01598 2.04952 A26 2.12642 0.00059 0.00000 -0.01019 -0.01021 2.11621 A27 2.11319 -0.00044 0.00000 -0.00876 -0.00882 2.10436 A28 2.08176 0.00053 0.00000 -0.01439 -0.01457 2.06719 A29 2.10049 -0.00049 0.00000 0.00962 0.00957 2.11006 A30 2.09315 -0.00005 0.00000 0.00238 0.00241 2.09556 A31 1.46842 -0.00148 0.00000 -0.00648 -0.00633 1.46209 A32 1.83814 0.00057 0.00000 0.01547 0.01520 1.85334 A33 1.80031 0.00128 0.00000 0.00324 0.00302 1.80333 A34 2.32858 0.00110 0.00000 0.00710 0.00720 2.33578 A35 1.96546 -0.00097 0.00000 -0.01847 -0.01849 1.94697 A36 1.90822 -0.00019 0.00000 0.00518 0.00505 1.91327 A37 1.91676 -0.00065 0.00000 -0.01083 -0.01124 1.90552 A38 1.59402 0.00117 0.00000 0.00520 0.00443 1.59845 A39 1.74526 0.00112 0.00000 0.04889 0.04908 1.79434 A40 2.29961 -0.00151 0.00000 -0.03505 -0.03486 2.26475 A41 1.90056 -0.00006 0.00000 -0.00490 -0.00510 1.89545 A42 1.90719 0.00076 0.00000 0.02176 0.02113 1.92832 A43 1.86134 -0.00046 0.00000 -0.00101 -0.00123 1.86011 A44 1.89179 0.00017 0.00000 -0.00006 0.00003 1.89183 A45 1.89944 0.00024 0.00000 0.00254 0.00254 1.90198 A46 1.88377 0.00011 0.00000 0.00091 0.00095 1.88471 A47 1.89792 -0.00005 0.00000 -0.00241 -0.00234 1.89558 A48 2.02312 -0.00006 0.00000 -0.00008 -0.00009 2.02303 A49 1.87424 0.00027 0.00000 0.00222 0.00213 1.87638 A50 1.87934 0.00043 0.00000 -0.00284 -0.00295 1.87639 D1 -0.75514 0.00141 0.00000 0.05042 0.05018 -0.70496 D2 2.88857 0.00062 0.00000 0.04190 0.04173 2.93030 D3 1.08525 -0.00030 0.00000 0.03967 0.03945 1.12470 D4 1.33979 0.00124 0.00000 0.05566 0.05555 1.39534 D5 -1.29969 0.00045 0.00000 0.04715 0.04709 -1.25259 D6 -3.10301 -0.00048 0.00000 0.04491 0.04482 -3.05819 D7 -2.93105 0.00140 0.00000 0.05243 0.05242 -2.87863 D8 0.71266 0.00061 0.00000 0.04392 0.04397 0.75662 D9 -1.09066 -0.00031 0.00000 0.04168 0.04169 -1.04897 D10 0.20269 0.00016 0.00000 -0.06039 -0.06035 0.14234 D11 2.32111 0.00031 0.00000 -0.06421 -0.06411 2.25699 D12 -1.93517 -0.00021 0.00000 -0.06891 -0.06875 -2.00391 D13 -1.87169 0.00006 0.00000 -0.06424 -0.06426 -1.93595 D14 0.24673 0.00021 0.00000 -0.06806 -0.06803 0.17870 D15 2.27363 -0.00031 0.00000 -0.07276 -0.07266 2.20098 D16 2.37334 0.00004 0.00000 -0.05921 -0.05934 2.31401 D17 -1.79143 0.00019 0.00000 -0.06302 -0.06310 -1.85452 D18 0.23548 -0.00032 0.00000 -0.06773 -0.06773 0.16775 D19 0.67220 0.00026 0.00000 -0.00493 -0.00504 0.66715 D20 -2.61971 -0.00049 0.00000 -0.02698 -0.02699 -2.64669 D21 -3.00553 0.00071 0.00000 0.00533 0.00524 -3.00029 D22 -0.01425 -0.00005 0.00000 -0.01673 -0.01670 -0.03095 D23 -1.20993 -0.00016 0.00000 0.01207 0.01215 -1.19778 D24 1.78136 -0.00091 0.00000 -0.00998 -0.00979 1.77157 D25 -1.02824 0.00040 0.00000 -0.03985 -0.03947 -1.06771 D26 2.88539 0.00173 0.00000 0.00156 0.00188 2.88727 D27 0.96836 0.00063 0.00000 -0.02595 -0.02585 0.94251 D28 1.09238 -0.00180 0.00000 -0.04792 -0.04760 1.04478 D29 -1.27718 -0.00046 0.00000 -0.00651 -0.00625 -1.28343 D30 3.08898 -0.00156 0.00000 -0.03402 -0.03398 3.05500 D31 -3.05800 -0.00060 0.00000 -0.04502 -0.04481 -3.10282 D32 0.85563 0.00074 0.00000 -0.00361 -0.00346 0.85217 D33 -1.06141 -0.00036 0.00000 -0.03112 -0.03119 -1.09259 D34 0.41011 0.00162 0.00000 0.06117 0.06132 0.47143 D35 -1.72406 0.00152 0.00000 0.06995 0.06982 -1.65425 D36 2.55130 0.00197 0.00000 0.07680 0.07655 2.62785 D37 -3.02985 0.00022 0.00000 0.03092 0.03177 -2.99808 D38 1.11917 0.00013 0.00000 0.03969 0.04026 1.15943 D39 -0.88866 0.00058 0.00000 0.04654 0.04700 -0.84166 D40 -1.26990 0.00044 0.00000 0.04686 0.04719 -1.22271 D41 2.87912 0.00035 0.00000 0.05563 0.05569 2.93480 D42 0.87129 0.00080 0.00000 0.06248 0.06242 0.93372 D43 -0.54675 -0.00048 0.00000 -0.02007 -0.01989 -0.56664 D44 2.72869 -0.00030 0.00000 0.00025 0.00042 2.72911 D45 2.90071 0.00096 0.00000 0.02110 0.02169 2.92240 D46 -0.10703 0.00114 0.00000 0.04143 0.04200 -0.06503 D47 1.10974 0.00042 0.00000 0.01216 0.01183 1.12158 D48 -1.89800 0.00060 0.00000 0.03248 0.03214 -1.86586 D49 -2.76979 0.00032 0.00000 -0.03759 -0.03776 -2.80755 D50 1.18354 -0.00049 0.00000 -0.04502 -0.04534 1.13820 D51 -0.81683 -0.00102 0.00000 -0.05798 -0.05816 -0.87500 D52 1.38486 -0.00114 0.00000 -0.03728 -0.03740 1.34746 D53 -0.94500 -0.00194 0.00000 -0.04471 -0.04498 -0.98997 D54 -2.94537 -0.00247 0.00000 -0.05767 -0.05780 -3.00317 D55 -0.71996 -0.00057 0.00000 -0.06530 -0.06520 -0.78516 D56 -3.04981 -0.00137 0.00000 -0.07272 -0.07278 -3.12259 D57 1.23300 -0.00190 0.00000 -0.08569 -0.08561 1.14740 D58 -0.01560 -0.00030 0.00000 -0.00650 -0.00635 -0.02195 D59 2.99272 -0.00051 0.00000 -0.02616 -0.02591 2.96681 D60 -3.00810 0.00036 0.00000 0.01553 0.01558 -2.99252 D61 0.00021 0.00015 0.00000 -0.00413 -0.00397 -0.00376 D62 -0.06178 -0.00110 0.00000 0.03419 0.03427 -0.02751 D63 1.87183 -0.00110 0.00000 0.00490 0.00507 1.87690 D64 -1.95660 -0.00206 0.00000 -0.01523 -0.01503 -1.97163 D65 -1.74611 0.00003 0.00000 0.02551 0.02541 -1.72070 D66 0.18749 0.00002 0.00000 -0.00378 -0.00378 0.18371 D67 2.64225 -0.00093 0.00000 -0.02391 -0.02388 2.61836 D68 1.86240 0.00056 0.00000 0.04742 0.04729 1.90969 D69 -2.48718 0.00055 0.00000 0.01812 0.01809 -2.46909 D70 -0.03242 -0.00041 0.00000 -0.00200 -0.00201 -0.03443 D71 1.95611 0.00145 0.00000 0.00049 0.00020 1.95632 D72 -2.77266 0.00012 0.00000 -0.00954 -0.00976 -2.78241 D73 0.00689 0.00028 0.00000 -0.02053 -0.02049 -0.01360 D74 -1.96418 0.00062 0.00000 0.01511 0.01529 -1.94888 D75 0.04477 0.00039 0.00000 0.02382 0.02383 0.06860 D76 2.66149 -0.00121 0.00000 -0.01292 -0.01344 2.64805 D77 -0.03971 -0.00020 0.00000 -0.03574 -0.03577 -0.07548 D78 -2.06395 -0.00018 0.00000 -0.03625 -0.03626 -2.10021 D79 2.00493 -0.00038 0.00000 -0.03781 -0.03788 1.96705 D80 0.02049 -0.00004 0.00000 0.03461 0.03451 0.05500 D81 2.05010 -0.00002 0.00000 0.03447 0.03439 2.08449 D82 -2.02515 -0.00005 0.00000 0.03340 0.03338 -1.99177 Item Value Threshold Converged? Maximum Force 0.010442 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 0.138385 0.001800 NO RMS Displacement 0.032499 0.001200 NO Predicted change in Energy=-1.406947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507912 -0.797495 1.335837 2 6 0 -0.870763 -1.382405 -0.010748 3 6 0 -0.941606 1.326612 0.024373 4 6 0 -0.442024 0.741092 1.318116 5 1 0 -1.288207 -1.124011 2.055956 6 1 0 0.444370 -1.226396 1.701461 7 1 0 -1.048672 1.151998 2.151027 8 1 0 0.594497 1.090162 1.508556 9 6 0 -1.853373 -0.742981 -0.772919 10 6 0 -1.871862 0.663112 -0.757931 11 1 0 -0.782465 2.397738 -0.084615 12 1 0 -0.723507 -2.461280 -0.085752 13 6 0 0.820688 0.584357 -1.153648 14 1 0 0.517271 1.331044 -1.856783 15 6 0 0.744810 -0.815418 -1.130427 16 1 0 0.480034 -1.504799 -1.916026 17 6 0 2.561935 -0.178021 0.153608 18 8 0 1.841569 -1.316572 -0.377521 19 8 0 1.921607 1.009804 -0.391939 20 1 0 3.592080 -0.212257 -0.225332 21 1 0 2.452804 -0.164457 1.245780 22 1 0 -2.504472 1.206609 -1.454178 23 1 0 -2.469411 -1.294870 -1.473134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512307 0.000000 3 C 2.533744 2.710171 0.000000 4 C 1.540099 2.541443 1.505386 0.000000 5 H 1.110875 2.124215 3.202033 2.176934 0.000000 6 H 1.106562 2.164618 3.354311 2.191725 1.771432 7 H 2.181165 3.335884 2.136495 1.109327 2.290553 8 H 2.192803 3.250978 2.149027 1.110177 2.957496 9 C 2.502017 1.398317 2.397960 2.926910 2.909833 10 C 2.894408 2.396794 1.384778 2.522001 3.384143 11 H 3.507503 3.781895 1.088354 2.197277 4.152172 12 H 2.198995 1.091459 3.795764 3.507886 2.587293 13 C 3.142011 2.834674 2.245965 2.780041 4.203275 14 H 3.971713 3.563325 2.380565 3.368720 4.959493 15 C 2.766242 2.045784 2.960719 3.134751 3.792285 16 H 3.471446 2.338743 3.715253 4.043995 4.364438 17 C 3.347443 3.641561 3.815157 3.350316 4.397433 18 O 2.953828 2.737810 3.859275 3.510551 3.969180 19 O 3.486274 3.696660 2.910613 2.929718 4.565990 20 H 4.426025 4.618686 4.794245 4.423246 5.463769 21 H 3.028975 3.756109 3.903478 3.034020 3.946174 22 H 3.973269 3.384596 2.154777 3.486547 4.385445 23 H 3.461961 2.168389 3.383620 4.005810 3.725441 6 7 8 9 10 6 H 0.000000 7 H 2.843949 0.000000 8 H 2.329419 1.765389 0.000000 9 C 3.411139 3.576024 3.815443 0.000000 10 C 3.870889 3.062465 3.376723 1.406294 0.000000 11 H 4.222504 2.573097 2.478703 3.388912 2.156170 12 H 2.466374 4.262006 4.109950 2.168259 3.395934 13 C 3.401777 3.838959 2.719252 3.009548 2.722613 14 H 4.382570 4.306598 3.374833 3.331110 2.713221 15 C 2.877283 4.225547 3.258537 2.623664 3.028495 16 H 3.628360 5.092783 4.298219 2.707739 3.401829 17 C 2.824716 4.335334 2.704623 4.546710 4.604016 18 O 2.506484 4.565183 3.302249 3.760046 4.225332 19 O 3.400756 3.912730 2.319388 4.179458 3.826820 20 H 3.827413 5.389328 3.699753 5.498589 5.559191 21 H 2.317146 3.848748 2.257526 4.790928 4.837609 22 H 4.957140 3.888424 4.288934 2.165397 1.086436 23 H 4.309624 4.597848 4.895547 1.083691 2.168473 11 12 13 14 15 11 H 0.000000 12 H 4.859376 0.000000 13 C 2.645994 3.577827 0.000000 14 H 2.442894 4.365524 1.069580 0.000000 15 C 3.708189 2.440526 1.402022 2.277425 0.000000 16 H 4.491967 2.390245 2.249853 2.836706 1.078202 17 C 4.228036 4.008079 2.306963 3.240308 2.314511 18 O 4.557131 2.824022 2.293055 3.309358 1.421585 19 O 3.054965 4.374792 1.404716 2.054537 2.293829 20 H 5.095932 4.868458 3.029353 3.807606 3.047942 21 H 4.336099 4.139725 2.996962 3.950786 2.997891 22 H 2.501959 4.300911 3.396204 3.050984 3.840735 23 H 4.290586 2.516649 3.802409 3.995357 3.267804 16 17 18 19 20 16 H 0.000000 17 C 3.221496 0.000000 18 O 2.063058 1.448214 0.000000 19 O 3.274783 1.455530 2.327797 0.000000 20 H 3.770139 1.098165 2.075322 2.076457 0.000000 21 H 3.960474 1.097695 2.082326 2.084030 1.861291 22 H 4.058610 5.492782 5.139427 4.556013 6.378965 23 H 2.989891 5.404450 4.448077 5.075583 6.282574 21 22 23 21 H 0.000000 22 H 5.808974 0.000000 23 H 5.735723 2.501797 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 0.701704 0.620546 1.502489 2 6 0 0.984457 1.343468 0.204603 3 6 0 1.209701 -1.348907 -0.008489 4 6 0 0.722449 -0.911548 1.347051 5 1 0 1.486507 0.927526 2.226293 6 1 0 -0.260227 0.957832 1.933076 7 1 0 1.379598 -1.358117 2.121221 8 1 0 -0.285506 -1.337192 1.535058 9 6 0 1.974964 0.833949 -0.640723 10 6 0 2.073523 -0.564304 -0.754022 11 1 0 1.107805 -2.413650 -0.209618 12 1 0 0.773879 2.414065 0.232189 13 6 0 -0.631155 -0.610910 -1.062513 14 1 0 -0.310255 -1.272716 -1.839068 15 6 0 -0.633885 0.783274 -0.914496 16 1 0 -0.435662 1.554329 -1.641614 17 6 0 -2.366897 -0.072747 0.358634 18 8 0 -1.730782 1.149353 -0.087630 19 8 0 -1.679447 -1.167143 -0.310903 20 1 0 -3.409720 -0.066254 0.014475 21 1 0 -2.219773 -0.176904 1.441426 22 1 0 2.711628 -1.005124 -1.514839 23 1 0 2.534391 1.481594 -1.305542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9041694 1.0929425 1.0184031 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1622276021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 0.023257 -0.004704 -0.000908 Ang= 2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.505391520898E-02 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9999 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 -0.000073201 0.000041385 -0.000321755 2 6 0.000266110 0.000382150 -0.000533101 3 6 0.003589896 0.000615629 0.001318375 4 6 -0.000200752 0.000305130 -0.000427304 5 1 0.000406545 -0.000186573 0.000484104 6 1 0.000218938 0.000117849 -0.000612599 7 1 -0.000494834 -0.000083363 -0.000268535 8 1 -0.000074568 0.000129513 0.000310136 9 6 0.000542493 0.000591729 0.000244718 10 6 -0.001480091 -0.001698341 -0.000570903 11 1 -0.000194717 -0.000035379 -0.000014833 12 1 -0.000360047 -0.000056442 -0.000268047 13 6 -0.000612892 0.001281067 0.000773039 14 1 -0.000364294 -0.000237505 -0.000751226 15 6 -0.000680076 -0.001258305 0.001207041 16 1 0.000389313 -0.000062929 0.000398890 17 6 -0.000184197 0.000257774 -0.000106576 18 8 -0.000947360 -0.000272271 -0.000681690 19 8 0.000080506 0.000427382 0.000425253 20 1 0.000045172 -0.000101831 0.000015923 21 1 -0.000035637 -0.000009676 -0.000056768 22 1 0.000091637 -0.000232808 -0.000332659 23 1 0.000072057 0.000085816 -0.000231485 ------------------------------------------------------------------- Cartesian Forces: Max 0.003589896 RMS 0.000691096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001940663 RMS 0.000314576 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 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 --- -0.11523 -0.00128 0.00179 0.00377 0.00475 Eigenvalues --- 0.00987 0.01288 0.01414 0.01703 0.02154 Eigenvalues --- 0.02260 0.02713 0.02838 0.02935 0.03032 Eigenvalues --- 0.03160 0.03210 0.03570 0.03664 0.03804 Eigenvalues --- 0.04124 0.04241 0.05355 0.05723 0.05923 Eigenvalues --- 0.06054 0.06265 0.06464 0.06635 0.07197 Eigenvalues --- 0.08017 0.08606 0.08804 0.08870 0.09040 Eigenvalues --- 0.09401 0.10147 0.10922 0.14054 0.19546 Eigenvalues --- 0.21932 0.22579 0.23677 0.23968 0.25076 Eigenvalues --- 0.25119 0.25221 0.25251 0.25390 0.25657 Eigenvalues --- 0.26136 0.27048 0.27489 0.28554 0.29633 Eigenvalues --- 0.29880 0.30084 0.31595 0.33498 0.37398 Eigenvalues --- 0.41988 0.47816 0.51214 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 D67 1 0.59801 0.59608 0.14917 -0.14052 0.12928 R9 R5 D44 D69 D65 1 -0.12899 -0.12654 0.11971 -0.11182 0.11005 RFO step: Lambda0=3.354040116D-05 Lambda=-1.92990872D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.05185864 RMS(Int)= 0.00212736 Iteration 2 RMS(Cart)= 0.00247666 RMS(Int)= 0.00085494 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00085494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85785 0.00000 0.00000 -0.00717 -0.00730 2.85055 R2 2.91037 0.00027 0.00000 0.00524 0.00522 2.91558 R3 2.09925 0.00008 0.00000 -0.00170 -0.00170 2.09755 R4 2.09110 -0.00006 0.00000 0.00475 0.00475 2.09584 R5 2.64244 -0.00053 0.00000 -0.02550 -0.02485 2.61758 R6 2.06256 0.00003 0.00000 -0.00202 -0.00202 2.06054 R7 3.86597 -0.00137 0.00000 0.16979 0.16941 4.03538 R8 2.84477 -0.00078 0.00000 -0.00843 -0.00833 2.83644 R9 2.61685 0.00194 0.00000 0.02214 0.02231 2.63916 R10 2.05669 -0.00006 0.00000 0.00001 0.00001 2.05670 R11 4.24426 -0.00134 0.00000 -0.15132 -0.15146 4.09280 R12 2.09632 0.00004 0.00000 0.00236 0.00236 2.09868 R13 2.09793 0.00002 0.00000 -0.00178 -0.00178 2.09615 R14 2.65751 -0.00088 0.00000 -0.00323 -0.00236 2.65515 R15 2.04788 0.00006 0.00000 0.00452 0.00452 2.05240 R16 2.05307 0.00004 0.00000 -0.00155 -0.00155 2.05152 R17 2.02121 0.00043 0.00000 0.00809 0.00809 2.02930 R18 2.64944 0.00079 0.00000 -0.00064 -0.00102 2.64842 R19 2.65453 0.00009 0.00000 0.01067 0.01083 2.66536 R20 2.03751 -0.00035 0.00000 -0.01115 -0.01115 2.02636 R21 2.68641 -0.00113 0.00000 -0.02176 -0.02160 2.66480 R22 2.73673 0.00037 0.00000 0.00974 0.00936 2.74609 R23 2.75055 0.00010 0.00000 -0.00326 -0.00365 2.74690 R24 2.07523 0.00004 0.00000 0.00058 0.00058 2.07582 R25 2.07434 -0.00005 0.00000 -0.00138 -0.00138 2.07296 A1 1.96753 0.00020 0.00000 0.00847 0.00572 1.97324 A2 1.87025 0.00002 0.00000 0.01885 0.01948 1.88973 A3 1.92920 -0.00016 0.00000 -0.01851 -0.01760 1.91160 A4 1.90832 -0.00007 0.00000 0.00475 0.00534 1.91366 A5 1.93286 -0.00002 0.00000 -0.00644 -0.00575 1.92710 A6 1.85081 0.00002 0.00000 -0.00688 -0.00715 1.84365 A7 2.06812 0.00014 0.00000 0.03705 0.03358 2.10170 A8 1.99448 0.00017 0.00000 0.01405 0.01367 2.00816 A9 1.76264 -0.00031 0.00000 -0.07000 -0.06940 1.69324 A10 2.10524 -0.00022 0.00000 -0.00576 -0.00672 2.09852 A11 1.70105 0.00011 0.00000 -0.03407 -0.03274 1.66831 A12 1.70096 0.00002 0.00000 0.01280 0.01287 1.71384 A13 2.12009 -0.00021 0.00000 -0.02059 -0.02264 2.09745 A14 2.00460 0.00016 0.00000 0.01901 0.01913 2.02373 A15 1.63266 0.00015 0.00000 0.06410 0.06415 1.69682 A16 2.10972 0.00005 0.00000 -0.01578 -0.01555 2.09417 A17 1.64331 -0.00025 0.00000 0.00393 0.00492 1.64823 A18 1.72946 0.00010 0.00000 -0.01530 -0.01620 1.71326 A19 1.96520 -0.00012 0.00000 0.00636 0.00399 1.96919 A20 1.91560 -0.00002 0.00000 -0.00184 -0.00125 1.91435 A21 1.93060 0.00014 0.00000 -0.00619 -0.00542 1.92517 A22 1.89622 0.00006 0.00000 -0.01487 -0.01412 1.88210 A23 1.91237 -0.00008 0.00000 0.00674 0.00747 1.91984 A24 1.83933 0.00004 0.00000 0.00980 0.00947 1.84880 A25 2.04952 0.00014 0.00000 0.00716 0.00733 2.05684 A26 2.11621 0.00003 0.00000 0.00183 0.00163 2.11784 A27 2.10436 -0.00017 0.00000 -0.01093 -0.01093 2.09343 A28 2.06719 0.00001 0.00000 -0.00053 -0.00104 2.06615 A29 2.11006 0.00025 0.00000 0.00325 0.00323 2.11329 A30 2.09556 -0.00028 0.00000 -0.00783 -0.00789 2.08768 A31 1.46209 0.00034 0.00000 0.06340 0.06606 1.52814 A32 1.85334 -0.00007 0.00000 0.02352 0.02266 1.87600 A33 1.80333 -0.00032 0.00000 -0.03165 -0.03115 1.77218 A34 2.33578 -0.00041 0.00000 -0.04782 -0.04983 2.28595 A35 1.94697 0.00026 0.00000 0.02246 0.02173 1.96870 A36 1.91327 0.00013 0.00000 -0.00429 -0.00427 1.90900 A37 1.90552 0.00013 0.00000 -0.01795 -0.01890 1.88662 A38 1.59845 -0.00011 0.00000 -0.06618 -0.06421 1.53424 A39 1.79434 -0.00011 0.00000 -0.01254 -0.01185 1.78249 A40 2.26475 0.00008 0.00000 0.04888 0.04691 2.31166 A41 1.89545 0.00011 0.00000 0.01237 0.01151 1.90696 A42 1.92832 -0.00017 0.00000 0.00304 0.00031 1.92863 A43 1.86011 0.00042 0.00000 0.00576 0.00509 1.86520 A44 1.89183 -0.00015 0.00000 -0.00476 -0.00476 1.88707 A45 1.90198 -0.00013 0.00000 -0.00564 -0.00537 1.89661 A46 1.88471 -0.00001 0.00000 0.00564 0.00574 1.89046 A47 1.89558 -0.00009 0.00000 -0.00034 -0.00013 1.89545 A48 2.02303 0.00001 0.00000 0.00003 0.00000 2.02303 A49 1.87638 -0.00010 0.00000 -0.00384 -0.00390 1.87248 A50 1.87639 -0.00057 0.00000 -0.00551 -0.00558 1.87081 D1 -0.70496 0.00016 0.00000 0.12974 0.13036 -0.57460 D2 2.93030 0.00006 0.00000 0.04229 0.04159 2.97189 D3 1.12470 0.00014 0.00000 0.05910 0.05859 1.18329 D4 1.39534 0.00020 0.00000 0.15330 0.15398 1.54931 D5 -1.25259 0.00010 0.00000 0.06585 0.06521 -1.18739 D6 -3.05819 0.00018 0.00000 0.08266 0.08220 -2.97599 D7 -2.87863 0.00016 0.00000 0.14611 0.14704 -2.73159 D8 0.75662 0.00006 0.00000 0.05866 0.05827 0.81489 D9 -1.04897 0.00014 0.00000 0.07546 0.07526 -0.97371 D10 0.14234 -0.00026 0.00000 -0.14501 -0.14500 -0.00266 D11 2.25699 -0.00027 0.00000 -0.16099 -0.16118 2.09582 D12 -2.00391 -0.00016 0.00000 -0.15375 -0.15356 -2.15747 D13 -1.93595 -0.00036 0.00000 -0.17727 -0.17710 -2.11306 D14 0.17870 -0.00038 0.00000 -0.19325 -0.19328 -0.01458 D15 2.20098 -0.00027 0.00000 -0.18601 -0.18566 2.01532 D16 2.31401 -0.00033 0.00000 -0.16800 -0.16824 2.14577 D17 -1.85452 -0.00035 0.00000 -0.18398 -0.18441 -2.03894 D18 0.16775 -0.00024 0.00000 -0.17674 -0.17679 -0.00904 D19 0.66715 -0.00024 0.00000 -0.06384 -0.06469 0.60246 D20 -2.64669 -0.00028 0.00000 -0.07754 -0.07824 -2.72494 D21 -3.00029 -0.00001 0.00000 0.03613 0.03538 -2.96492 D22 -0.03095 -0.00005 0.00000 0.02243 0.02183 -0.00912 D23 -1.19778 0.00003 0.00000 0.02806 0.02834 -1.16943 D24 1.77157 -0.00002 0.00000 0.01436 0.01479 1.78636 D25 -1.06771 -0.00005 0.00000 -0.04497 -0.04446 -1.11217 D26 2.88727 -0.00014 0.00000 -0.05975 -0.06045 2.82682 D27 0.94251 0.00008 0.00000 -0.04451 -0.04473 0.89779 D28 1.04478 0.00004 0.00000 -0.03522 -0.03390 1.01088 D29 -1.28343 -0.00005 0.00000 -0.05000 -0.04989 -1.33331 D30 3.05500 0.00017 0.00000 -0.03476 -0.03416 3.02084 D31 -3.10282 -0.00016 0.00000 -0.04625 -0.04565 3.13471 D32 0.85217 -0.00025 0.00000 -0.06103 -0.06164 0.79053 D33 -1.09259 -0.00003 0.00000 -0.04579 -0.04591 -1.13851 D34 0.47143 -0.00008 0.00000 0.10122 0.10103 0.57246 D35 -1.65425 -0.00001 0.00000 0.10977 0.10983 -1.54442 D36 2.62785 -0.00005 0.00000 0.10264 0.10238 2.73023 D37 -2.99808 -0.00006 0.00000 0.04224 0.04170 -2.95638 D38 1.15943 0.00000 0.00000 0.05079 0.05049 1.20992 D39 -0.84166 -0.00003 0.00000 0.04367 0.04304 -0.79862 D40 -1.22271 0.00015 0.00000 0.05939 0.05978 -1.16293 D41 2.93480 0.00021 0.00000 0.06794 0.06857 3.00337 D42 0.93372 0.00018 0.00000 0.06081 0.06112 0.99483 D43 -0.56664 0.00001 0.00000 -0.03611 -0.03549 -0.60212 D44 2.72911 0.00016 0.00000 0.00236 0.00273 2.73184 D45 2.92240 -0.00002 0.00000 0.02006 0.01992 2.94232 D46 -0.06503 0.00013 0.00000 0.05854 0.05813 -0.00690 D47 1.12158 0.00000 0.00000 0.03909 0.03921 1.16079 D48 -1.86586 0.00016 0.00000 0.07756 0.07742 -1.78844 D49 -2.80755 -0.00039 0.00000 -0.07529 -0.07426 -2.88181 D50 1.13820 -0.00006 0.00000 -0.04702 -0.04816 1.09004 D51 -0.87500 -0.00004 0.00000 -0.03791 -0.03851 -0.91351 D52 1.34746 -0.00016 0.00000 -0.06292 -0.06141 1.28605 D53 -0.98997 0.00017 0.00000 -0.03465 -0.03531 -1.02529 D54 -3.00317 0.00018 0.00000 -0.02554 -0.02566 -3.02883 D55 -0.78516 -0.00018 0.00000 -0.04475 -0.04359 -0.82875 D56 -3.12259 0.00015 0.00000 -0.01648 -0.01749 -3.14009 D57 1.14740 0.00017 0.00000 -0.00737 -0.00784 1.13956 D58 -0.02195 0.00005 0.00000 0.02091 0.02042 -0.00152 D59 2.96681 -0.00006 0.00000 -0.01623 -0.01621 2.95060 D60 -2.99252 0.00007 0.00000 0.03321 0.03250 -2.96001 D61 -0.00376 -0.00004 0.00000 -0.00393 -0.00413 -0.00789 D62 -0.02751 0.00028 0.00000 0.04243 0.04259 0.01508 D63 1.87690 0.00031 0.00000 -0.03988 -0.04167 1.83523 D64 -1.97163 0.00028 0.00000 0.05979 0.06012 -1.91152 D65 -1.72070 0.00002 0.00000 -0.05319 -0.05111 -1.77181 D66 0.18371 0.00005 0.00000 -0.13549 -0.13537 0.04834 D67 2.61836 0.00002 0.00000 -0.03583 -0.03358 2.58478 D68 1.90969 -0.00006 0.00000 0.01564 0.01580 1.92549 D69 -2.46909 -0.00003 0.00000 -0.06667 -0.06846 -2.53755 D70 -0.03443 -0.00006 0.00000 0.03300 0.03333 -0.00111 D71 1.95632 -0.00014 0.00000 0.00943 0.00878 1.96510 D72 -2.78241 0.00017 0.00000 0.07188 0.07374 -2.70868 D73 -0.01360 0.00004 0.00000 -0.00015 -0.00024 -0.01384 D74 -1.94888 -0.00010 0.00000 -0.03170 -0.03055 -1.97943 D75 0.06860 0.00003 0.00000 -0.05297 -0.05299 0.01561 D76 2.64805 0.00010 0.00000 0.04543 0.04444 2.69249 D77 -0.07548 -0.00004 0.00000 0.05193 0.05181 -0.02366 D78 -2.10021 -0.00017 0.00000 0.04475 0.04487 -2.05534 D79 1.96705 0.00001 0.00000 0.05176 0.05165 2.01869 D80 0.05500 -0.00002 0.00000 -0.03228 -0.03201 0.02298 D81 2.08449 0.00001 0.00000 -0.03210 -0.03208 2.05241 D82 -1.99177 -0.00004 0.00000 -0.02857 -0.02837 -2.02014 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.201670 0.001800 NO RMS Displacement 0.051612 0.001200 NO Predicted change in Energy=-1.271227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491724 -0.819661 1.331881 2 6 0 -0.944524 -1.400677 0.015522 3 6 0 -0.874661 1.314393 0.016851 4 6 0 -0.454831 0.722757 1.330869 5 1 0 -1.181488 -1.175903 2.125209 6 1 0 0.504287 -1.230284 1.595306 7 1 0 -1.138409 1.113813 2.113920 8 1 0 0.558081 1.083731 1.603103 9 6 0 -1.872838 -0.730926 -0.764445 10 6 0 -1.837662 0.673679 -0.765811 11 1 0 -0.698603 2.381723 -0.102870 12 1 0 -0.825835 -2.480555 -0.077891 13 6 0 0.799089 0.593480 -1.153453 14 1 0 0.509956 1.294345 -1.913957 15 6 0 0.756776 -0.807178 -1.130518 16 1 0 0.467661 -1.534593 -1.863396 17 6 0 2.551056 -0.137813 0.154191 18 8 0 1.824977 -1.292075 -0.347987 19 8 0 1.894055 1.041234 -0.385386 20 1 0 3.573381 -0.176755 -0.245787 21 1 0 2.464566 -0.117039 1.247541 22 1 0 -2.424878 1.224324 -1.494188 23 1 0 -2.491043 -1.258453 -1.484940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508446 0.000000 3 C 2.535770 2.715969 0.000000 4 C 1.542859 2.545370 1.500978 0.000000 5 H 1.109978 2.134819 3.277330 2.182640 0.000000 6 H 1.109073 2.150304 3.296726 2.191849 1.767934 7 H 2.183599 3.280781 2.123086 1.110574 2.290149 8 H 2.190560 3.309157 2.149919 1.109236 2.899076 9 C 2.511958 1.385165 2.406265 2.917924 3.004342 10 C 2.905499 2.389797 1.396584 2.512111 3.494212 11 H 3.514280 3.792235 1.088358 2.206173 4.225425 12 H 2.204009 1.090389 3.796444 3.519013 2.585005 13 C 3.136885 2.895402 2.165817 2.785835 4.219362 14 H 4.000981 3.619606 2.376044 3.433136 5.027720 15 C 2.760855 2.135433 2.911890 3.141197 3.806913 16 H 3.411941 2.354258 3.667953 4.018699 4.330972 17 C 3.333224 3.719292 3.723345 3.340734 4.346772 18 O 2.900385 2.795365 3.770256 3.475000 3.894743 19 O 3.479063 3.765792 2.811085 2.926469 4.547279 20 H 4.407657 4.688041 4.698678 4.418309 5.406357 21 H 3.039809 3.845451 3.835887 3.038926 3.896819 22 H 3.987684 3.370653 2.166685 3.480460 4.517427 23 H 3.481995 2.159475 3.389336 4.000016 3.841213 6 7 8 9 10 6 H 0.000000 7 H 2.908987 0.000000 8 H 2.314653 1.771981 0.000000 9 C 3.386519 3.496775 3.848069 0.000000 10 C 3.832059 2.995918 3.394037 1.405046 0.000000 11 H 4.168614 2.591367 2.484831 3.391916 2.157397 12 H 2.476286 4.221518 4.176733 2.151458 3.383226 13 C 3.311903 3.834106 2.810165 3.007419 2.666299 14 H 4.323044 4.355857 3.523689 3.331788 2.686034 15 C 2.769998 4.219990 3.329820 2.656067 3.009495 16 H 3.472256 5.041087 4.345159 2.707676 3.375748 17 C 2.731221 4.361108 2.750175 4.557029 4.556948 18 O 2.350410 4.542129 3.325091 3.763264 4.177762 19 O 3.318794 3.930348 2.395980 4.180158 3.769023 20 H 3.730802 5.425380 3.754897 5.498855 5.502095 21 H 2.280997 3.904745 2.280999 4.820582 4.815391 22 H 4.914274 3.832187 4.302444 2.158768 1.085617 23 H 4.296593 4.517638 4.931428 1.086082 2.162680 11 12 13 14 15 11 H 0.000000 12 H 4.864006 0.000000 13 C 2.558245 3.639629 0.000000 14 H 2.433731 4.405150 1.073860 0.000000 15 C 3.652845 2.532365 1.401484 2.256345 0.000000 16 H 4.449399 2.399167 2.267721 2.829706 1.072301 17 C 4.120004 4.116515 2.305235 3.239506 2.306072 18 O 4.463780 2.917574 2.292715 3.297137 1.410154 19 O 2.932338 4.460420 1.410447 2.077577 2.294613 20 H 4.981575 4.968780 3.018910 3.785697 3.018848 21 H 4.251242 4.262595 3.007228 3.975874 3.007990 22 H 2.501072 4.276560 3.302730 2.965529 3.792384 23 H 4.286471 2.499247 3.790053 3.963184 3.298119 16 17 18 19 20 16 H 0.000000 17 C 3.219034 0.000000 18 O 2.048801 1.453167 0.000000 19 O 3.294540 1.453597 2.334631 0.000000 20 H 3.755779 1.098475 2.076367 2.079211 0.000000 21 H 3.959169 1.096963 2.082185 2.081713 1.860932 22 H 4.014314 5.415947 5.070237 4.462751 6.284953 23 H 2.995565 5.418980 4.463386 5.072145 6.283534 21 22 23 21 H 0.000000 22 H 5.763939 0.000000 23 H 5.772983 2.483676 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 0.694845 0.749641 1.440994 2 6 0 1.091149 1.353006 0.116493 3 6 0 1.098881 -1.362888 0.097824 4 6 0 0.701977 -0.793151 1.428539 5 1 0 1.397667 1.119803 2.216282 6 1 0 -0.304123 1.129509 1.737318 7 1 0 1.419642 -1.170062 2.187663 8 1 0 -0.291588 -1.185091 1.727896 9 6 0 2.014364 0.715935 -0.696216 10 6 0 2.019269 -0.689054 -0.707955 11 1 0 0.949845 -2.433943 -0.025272 12 1 0 0.938934 2.429672 0.035443 13 6 0 -0.629146 -0.681939 -1.016174 14 1 0 -0.343091 -1.368643 -1.790632 15 6 0 -0.626160 0.719153 -0.983122 16 1 0 -0.380060 1.459897 -1.718351 17 6 0 -2.361221 -0.010890 0.349007 18 8 0 -1.683789 1.167409 -0.165184 19 8 0 -1.687332 -1.166588 -0.219481 20 1 0 -3.395789 0.001529 -0.019994 21 1 0 -2.241385 -0.037119 1.439089 22 1 0 2.599828 -1.217262 -1.457963 23 1 0 2.595348 1.266258 -1.430501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8961211 1.1028056 1.0270627 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5689519703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999042 0.041663 0.001129 0.013373 Ang= 5.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.513026343378E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9999 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 0.000201268 -0.000166424 0.000257372 2 6 0.000280221 -0.002556923 0.003608666 3 6 -0.008517100 -0.003569461 -0.007806304 4 6 0.000754783 -0.001320932 0.001638312 5 1 -0.000223465 0.000163502 -0.000526325 6 1 0.000007170 -0.000007949 0.000401787 7 1 0.000243218 -0.000321879 0.000278150 8 1 -0.000224595 0.000192465 0.000160426 9 6 -0.002327088 0.000334716 -0.001838852 10 6 0.004502546 0.006483910 0.002613616 11 1 0.000785559 0.000131757 0.000969862 12 1 0.000754167 0.000028673 0.000714178 13 6 -0.000415842 -0.003728400 -0.001398066 14 1 0.001343393 0.000772890 0.001536925 15 6 0.001427599 0.002377358 -0.001138735 16 1 -0.001093164 0.000317506 -0.001129728 17 6 0.000387254 -0.000331186 0.000352223 18 8 0.002656053 0.000768049 0.001145414 19 8 -0.000017459 -0.000441440 -0.001274078 20 1 -0.000057303 0.000217343 0.000062103 21 1 -0.000002136 0.000058395 0.000196193 22 1 -0.000209121 0.000708884 0.000730273 23 1 -0.000255958 -0.000110854 0.000446588 ------------------------------------------------------------------- Cartesian Forces: Max 0.008517100 RMS 0.002076551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006949266 RMS 0.000931701 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 8 9 12 13 14 16 17 18 19 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 --- -0.11126 0.00096 0.00144 0.00378 0.00453 Eigenvalues --- 0.00986 0.01333 0.01423 0.01704 0.02126 Eigenvalues --- 0.02264 0.02689 0.02813 0.02939 0.03031 Eigenvalues --- 0.03161 0.03200 0.03562 0.03807 0.03862 Eigenvalues --- 0.04142 0.04298 0.05267 0.05723 0.05924 Eigenvalues --- 0.06062 0.06272 0.06460 0.06644 0.07193 Eigenvalues --- 0.07894 0.08595 0.08764 0.08867 0.09028 Eigenvalues --- 0.09345 0.09632 0.10976 0.14107 0.19437 Eigenvalues --- 0.21990 0.22561 0.23631 0.23940 0.25071 Eigenvalues --- 0.25117 0.25222 0.25251 0.25397 0.25713 Eigenvalues --- 0.26143 0.27077 0.27531 0.28521 0.29656 Eigenvalues --- 0.29851 0.30062 0.31630 0.33469 0.37375 Eigenvalues --- 0.42448 0.47819 0.51218 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R5 1 0.61082 0.59083 0.15127 -0.14310 -0.12948 R9 D69 D67 D63 D44 1 -0.12902 -0.12104 0.11928 -0.11128 0.10426 RFO step: Lambda0=1.181073710D-04 Lambda=-8.17641109D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01766536 RMS(Int)= 0.00032759 Iteration 2 RMS(Cart)= 0.00040270 RMS(Int)= 0.00012281 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85055 -0.00096 0.00000 -0.00365 -0.00362 2.84693 R2 2.91558 -0.00098 0.00000 -0.00402 -0.00401 2.91157 R3 2.09755 -0.00029 0.00000 -0.00047 -0.00047 2.09709 R4 2.09584 0.00010 0.00000 0.00003 0.00003 2.09587 R5 2.61758 0.00381 0.00000 0.01342 0.01338 2.63096 R6 2.06054 -0.00001 0.00000 -0.00112 -0.00112 2.05942 R7 4.03538 0.00263 0.00000 0.00194 0.00187 4.03725 R8 2.83644 0.00291 0.00000 0.01643 0.01641 2.85285 R9 2.63916 -0.00695 0.00000 -0.01743 -0.01736 2.62181 R10 2.05670 0.00015 0.00000 0.00202 0.00202 2.05871 R11 4.09280 0.00203 0.00000 -0.02381 -0.02377 4.06903 R12 2.09868 -0.00007 0.00000 -0.00046 -0.00046 2.09822 R13 2.09615 -0.00010 0.00000 -0.00225 -0.00225 2.09390 R14 2.65515 0.00252 0.00000 0.00427 0.00430 2.65945 R15 2.05240 -0.00010 0.00000 -0.00172 -0.00172 2.05067 R16 2.05152 -0.00002 0.00000 -0.00008 -0.00008 2.05144 R17 2.02930 -0.00095 0.00000 -0.00281 -0.00281 2.02649 R18 2.64842 -0.00186 0.00000 -0.00222 -0.00221 2.64621 R19 2.66536 -0.00009 0.00000 0.00024 0.00025 2.66561 R20 2.02636 0.00085 0.00000 0.00289 0.00289 2.02924 R21 2.66480 0.00276 0.00000 0.00882 0.00885 2.67365 R22 2.74609 -0.00062 0.00000 -0.00245 -0.00248 2.74361 R23 2.74690 -0.00032 0.00000 -0.00188 -0.00192 2.74498 R24 2.07582 -0.00008 0.00000 -0.00101 -0.00101 2.07480 R25 2.07296 0.00020 0.00000 0.00180 0.00180 2.07476 A1 1.97324 -0.00066 0.00000 -0.00682 -0.00680 1.96644 A2 1.88973 0.00017 0.00000 -0.00235 -0.00232 1.88741 A3 1.91160 0.00023 0.00000 0.00547 0.00544 1.91703 A4 1.91366 0.00012 0.00000 0.00104 0.00101 1.91467 A5 1.92710 0.00024 0.00000 0.00267 0.00268 1.92978 A6 1.84365 -0.00006 0.00000 0.00037 0.00037 1.84403 A7 2.10170 -0.00038 0.00000 -0.00238 -0.00240 2.09930 A8 2.00816 -0.00051 0.00000 -0.00552 -0.00554 2.00262 A9 1.69324 0.00053 0.00000 -0.00098 -0.00094 1.69230 A10 2.09852 0.00089 0.00000 0.00531 0.00533 2.10385 A11 1.66831 -0.00058 0.00000 0.00630 0.00623 1.67454 A12 1.71384 0.00009 0.00000 0.00080 0.00079 1.71463 A13 2.09745 0.00082 0.00000 -0.00085 -0.00097 2.09648 A14 2.02373 -0.00067 0.00000 -0.02200 -0.02197 2.00176 A15 1.69682 -0.00080 0.00000 0.00457 0.00457 1.70139 A16 2.09417 -0.00030 0.00000 0.01604 0.01594 2.11011 A17 1.64823 0.00120 0.00000 0.01469 0.01471 1.66293 A18 1.71326 -0.00004 0.00000 -0.00171 -0.00184 1.71141 A19 1.96919 0.00061 0.00000 0.00203 0.00199 1.97119 A20 1.91435 -0.00015 0.00000 -0.00317 -0.00309 1.91126 A21 1.92517 -0.00035 0.00000 0.00513 0.00507 1.93025 A22 1.88210 -0.00017 0.00000 -0.00200 -0.00203 1.88007 A23 1.91984 0.00006 0.00000 -0.00141 -0.00137 1.91847 A24 1.84880 -0.00003 0.00000 -0.00097 -0.00098 1.84782 A25 2.05684 -0.00049 0.00000 0.00345 0.00337 2.06021 A26 2.11784 0.00015 0.00000 -0.00416 -0.00415 2.11369 A27 2.09343 0.00033 0.00000 0.00283 0.00283 2.09626 A28 2.06615 -0.00009 0.00000 -0.00941 -0.00939 2.05676 A29 2.11329 -0.00067 0.00000 0.00240 0.00230 2.11559 A30 2.08768 0.00083 0.00000 0.01015 0.01010 2.09778 A31 1.52814 -0.00092 0.00000 -0.00221 -0.00227 1.52587 A32 1.87600 0.00015 0.00000 0.00125 0.00127 1.87727 A33 1.77218 0.00083 0.00000 0.01429 0.01436 1.78654 A34 2.28595 0.00127 0.00000 0.02197 0.02195 2.30790 A35 1.96870 -0.00096 0.00000 -0.02852 -0.02832 1.94038 A36 1.90900 -0.00029 0.00000 -0.00068 -0.00090 1.90811 A37 1.88662 -0.00012 0.00000 -0.00198 -0.00200 1.88462 A38 1.53424 0.00042 0.00000 -0.00037 -0.00045 1.53380 A39 1.78249 0.00019 0.00000 0.01824 0.01839 1.80089 A40 2.31166 -0.00061 0.00000 -0.01117 -0.01114 2.30052 A41 1.90696 -0.00026 0.00000 -0.00400 -0.00420 1.90276 A42 1.92863 0.00065 0.00000 0.00877 0.00878 1.93741 A43 1.86520 -0.00099 0.00000 -0.00461 -0.00521 1.85999 A44 1.88707 0.00036 0.00000 0.00230 0.00245 1.88952 A45 1.89661 0.00033 0.00000 0.00218 0.00230 1.89891 A46 1.89046 -0.00002 0.00000 -0.00304 -0.00285 1.88761 A47 1.89545 0.00025 0.00000 0.00267 0.00276 1.89821 A48 2.02303 -0.00004 0.00000 0.00000 -0.00001 2.02302 A49 1.87248 0.00019 0.00000 0.00299 0.00231 1.87479 A50 1.87081 0.00135 0.00000 0.00451 0.00377 1.87458 D1 -0.57460 0.00031 0.00000 -0.00221 -0.00220 -0.57680 D2 2.97189 0.00010 0.00000 0.00320 0.00318 2.97507 D3 1.18329 -0.00014 0.00000 0.00407 0.00402 1.18731 D4 1.54931 0.00015 0.00000 -0.00698 -0.00693 1.54238 D5 -1.18739 -0.00006 0.00000 -0.00156 -0.00155 -1.18894 D6 -2.97599 -0.00030 0.00000 -0.00070 -0.00071 -2.97670 D7 -2.73159 0.00029 0.00000 -0.00494 -0.00489 -2.73649 D8 0.81489 0.00009 0.00000 0.00048 0.00049 0.81538 D9 -0.97371 -0.00016 0.00000 0.00134 0.00133 -0.97238 D10 -0.00266 0.00028 0.00000 -0.00905 -0.00898 -0.01164 D11 2.09582 0.00036 0.00000 -0.01246 -0.01240 2.08342 D12 -2.15747 0.00003 0.00000 -0.01252 -0.01246 -2.16994 D13 -2.11306 0.00042 0.00000 -0.00222 -0.00219 -2.11525 D14 -0.01458 0.00050 0.00000 -0.00563 -0.00561 -0.02019 D15 2.01532 0.00017 0.00000 -0.00569 -0.00568 2.00964 D16 2.14577 0.00028 0.00000 -0.00482 -0.00480 2.14097 D17 -2.03894 0.00036 0.00000 -0.00823 -0.00822 -2.04716 D18 -0.00904 0.00003 0.00000 -0.00830 -0.00828 -0.01733 D19 0.60246 0.00039 0.00000 0.01245 0.01244 0.61490 D20 -2.72494 0.00042 0.00000 0.02571 0.02574 -2.69920 D21 -2.96492 0.00026 0.00000 0.00414 0.00411 -2.96080 D22 -0.00912 0.00029 0.00000 0.01740 0.01741 0.00829 D23 -1.16943 0.00021 0.00000 0.01023 0.01023 -1.15920 D24 1.78636 0.00024 0.00000 0.02350 0.02353 1.80989 D25 -1.11217 -0.00020 0.00000 -0.01277 -0.01274 -1.12491 D26 2.82682 0.00032 0.00000 0.00005 0.00005 2.82687 D27 0.89779 -0.00045 0.00000 -0.00961 -0.00970 0.88809 D28 1.01088 -0.00061 0.00000 -0.01410 -0.01410 0.99678 D29 -1.33331 -0.00009 0.00000 -0.00129 -0.00131 -1.33462 D30 3.02084 -0.00086 0.00000 -0.01094 -0.01106 3.00978 D31 3.13471 0.00020 0.00000 -0.00702 -0.00698 3.12774 D32 0.79053 0.00071 0.00000 0.00580 0.00581 0.79633 D33 -1.13851 -0.00005 0.00000 -0.00386 -0.00394 -1.14245 D34 0.57246 0.00084 0.00000 0.02365 0.02370 0.59617 D35 -1.54442 0.00076 0.00000 0.02773 0.02772 -1.51669 D36 2.73023 0.00086 0.00000 0.03073 0.03072 2.76095 D37 -2.95638 0.00035 0.00000 0.00856 0.00875 -2.94763 D38 1.20992 0.00028 0.00000 0.01264 0.01277 1.22269 D39 -0.79862 0.00038 0.00000 0.01564 0.01577 -0.78285 D40 -1.16293 -0.00027 0.00000 0.00375 0.00378 -1.15915 D41 3.00337 -0.00035 0.00000 0.00782 0.00780 3.01118 D42 0.99483 -0.00025 0.00000 0.01082 0.01080 1.00563 D43 -0.60212 0.00002 0.00000 -0.01430 -0.01426 -0.61639 D44 2.73184 -0.00045 0.00000 -0.03400 -0.03401 2.69783 D45 2.94232 0.00059 0.00000 0.00998 0.01026 2.95259 D46 -0.00690 0.00013 0.00000 -0.00973 -0.00948 -0.01639 D47 1.16079 -0.00003 0.00000 -0.00018 -0.00013 1.16066 D48 -1.78844 -0.00050 0.00000 -0.01989 -0.01988 -1.80831 D49 -2.88181 0.00100 0.00000 0.01406 0.01405 -2.86776 D50 1.09004 -0.00004 0.00000 -0.00895 -0.00895 1.08108 D51 -0.91351 -0.00013 0.00000 -0.01496 -0.01485 -0.92836 D52 1.28605 0.00006 0.00000 0.01130 0.01126 1.29731 D53 -1.02529 -0.00098 0.00000 -0.01171 -0.01175 -1.03703 D54 -3.02883 -0.00107 0.00000 -0.01771 -0.01764 -3.04647 D55 -0.82875 0.00012 0.00000 -0.00800 -0.00801 -0.83676 D56 -3.14009 -0.00092 0.00000 -0.03101 -0.03102 3.11208 D57 1.13956 -0.00101 0.00000 -0.03702 -0.03691 1.10264 D58 -0.00152 -0.00007 0.00000 -0.00053 -0.00047 -0.00199 D59 2.95060 0.00023 0.00000 0.01804 0.01821 2.96881 D60 -2.96001 -0.00008 0.00000 -0.01283 -0.01286 -2.97287 D61 -0.00789 0.00021 0.00000 0.00574 0.00583 -0.00206 D62 0.01508 -0.00094 0.00000 0.00530 0.00530 0.02038 D63 1.83523 -0.00079 0.00000 -0.00366 -0.00364 1.83159 D64 -1.91152 -0.00098 0.00000 -0.01301 -0.01307 -1.92459 D65 -1.77181 -0.00044 0.00000 -0.00404 -0.00416 -1.77597 D66 0.04834 -0.00029 0.00000 -0.01300 -0.01310 0.03524 D67 2.58478 -0.00047 0.00000 -0.02235 -0.02253 2.56225 D68 1.92549 -0.00004 0.00000 0.02209 0.02211 1.94760 D69 -2.53755 0.00011 0.00000 0.01314 0.01318 -2.52438 D70 -0.00111 -0.00008 0.00000 0.00378 0.00374 0.00263 D71 1.96510 0.00042 0.00000 -0.03525 -0.03523 1.92987 D72 -2.70868 -0.00045 0.00000 -0.03786 -0.03824 -2.74692 D73 -0.01384 -0.00003 0.00000 -0.04314 -0.04314 -0.05698 D74 -1.97943 0.00031 0.00000 0.03224 0.03230 -1.94713 D75 0.01561 0.00016 0.00000 0.03719 0.03722 0.05283 D76 2.69249 -0.00038 0.00000 0.02364 0.02351 2.71600 D77 -0.02366 -0.00015 0.00000 -0.06248 -0.06236 -0.08602 D78 -2.05534 0.00019 0.00000 -0.05772 -0.05758 -2.11292 D79 2.01869 -0.00022 0.00000 -0.06069 -0.06073 1.95796 D80 0.02298 0.00012 0.00000 0.06468 0.06461 0.08759 D81 2.05241 0.00003 0.00000 0.06345 0.06337 2.11578 D82 -2.02014 0.00014 0.00000 0.06320 0.06329 -1.95685 Item Value Threshold Converged? Maximum Force 0.006949 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.098735 0.001800 NO RMS Displacement 0.017642 0.001200 NO Predicted change in Energy=-3.687350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484741 -0.827750 1.330023 2 6 0 -0.943521 -1.402777 0.015300 3 6 0 -0.864870 1.305878 -0.000134 4 6 0 -0.448731 0.712555 1.324206 5 1 0 -1.175802 -1.182833 2.122395 6 1 0 0.510499 -1.239779 1.594227 7 1 0 -1.139436 1.102510 2.101187 8 1 0 0.558912 1.079927 1.602521 9 6 0 -1.880901 -0.724249 -0.758819 10 6 0 -1.838437 0.682408 -0.767161 11 1 0 -0.670977 2.373085 -0.101729 12 1 0 -0.827621 -2.482583 -0.075513 13 6 0 0.796608 0.585081 -1.164771 14 1 0 0.516096 1.296722 -1.916345 15 6 0 0.759285 -0.814373 -1.132974 16 1 0 0.464361 -1.539532 -1.868008 17 6 0 2.545774 -0.127074 0.161424 18 8 0 1.847362 -1.287254 -0.362110 19 8 0 1.906056 1.039494 -0.421558 20 1 0 3.584053 -0.161205 -0.193934 21 1 0 2.412317 -0.095530 1.250743 22 1 0 -2.440883 1.242615 -1.475467 23 1 0 -2.518012 -1.253771 -1.459740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506530 0.000000 3 C 2.542869 2.709841 0.000000 4 C 1.540736 2.536273 1.509662 0.000000 5 H 1.109731 2.131238 3.285649 2.181337 0.000000 6 H 1.109087 2.152616 3.303634 2.191949 1.767997 7 H 2.179271 3.265849 2.128919 1.110333 2.285730 8 H 2.191506 3.307627 2.155624 1.108046 2.898203 9 C 2.514605 1.392244 2.393604 2.907664 3.001476 10 C 2.917405 2.400233 1.387400 2.511176 3.502533 11 H 3.511401 3.787494 1.089425 2.200010 4.224467 12 H 2.198083 1.089798 3.789394 3.508799 2.577087 13 C 3.140373 2.893475 2.153239 2.786059 4.221537 14 H 4.006739 3.626159 2.361994 3.431226 5.032109 15 C 2.759372 2.136423 2.901150 3.135050 3.804963 16 H 3.410986 2.355352 3.654062 4.011964 4.329050 17 C 3.322738 3.718057 3.702964 3.320255 4.337068 18 O 2.917732 2.818654 3.769823 3.480652 3.914484 19 O 3.502934 3.778310 2.815420 2.949509 4.572558 20 H 4.395658 4.699384 4.688583 4.396766 5.391226 21 H 2.989210 3.807475 3.777379 2.973885 3.849234 22 H 3.997959 3.385643 2.159728 3.476752 4.519717 23 H 3.478284 2.162630 3.378628 3.987319 3.825996 6 7 8 9 10 6 H 0.000000 7 H 2.909572 0.000000 8 H 2.320226 1.770187 0.000000 9 C 3.394318 3.473681 3.844954 0.000000 10 C 3.845577 2.982031 3.394215 1.407323 0.000000 11 H 4.162324 2.585857 2.467661 3.389567 2.159664 12 H 2.474502 4.205727 4.174895 2.160566 3.393714 13 C 3.320247 3.831773 2.821219 3.008022 2.666651 14 H 4.331049 4.349606 3.525798 3.342123 2.691065 15 C 2.771370 4.211814 3.333385 2.668089 3.020320 16 H 3.475493 5.030612 4.349147 2.719419 3.384045 17 C 2.726422 4.342272 2.735184 4.560583 4.553991 18 O 2.369960 4.549699 3.335180 3.791345 4.198660 19 O 3.347545 3.955153 2.431734 4.191132 3.777325 20 H 3.715855 5.401472 3.730836 5.522847 5.517578 21 H 2.245929 3.843632 2.222737 4.781773 4.769280 22 H 4.929093 3.808655 4.301075 2.166961 1.085574 23 H 4.301023 4.486951 4.928595 1.085170 2.165704 11 12 13 14 15 11 H 0.000000 12 H 4.858264 0.000000 13 C 2.545746 3.638016 0.000000 14 H 2.420853 4.413318 1.072373 0.000000 15 C 3.642664 2.533657 1.400312 2.264847 0.000000 16 H 4.440417 2.402415 2.262501 2.837138 1.073830 17 C 4.082588 4.121207 2.307712 3.234797 2.310711 18 O 4.450607 2.943889 2.292157 3.296187 1.414836 19 O 2.919222 4.471886 1.410579 2.057315 2.293038 20 H 4.953424 4.986550 3.044555 3.808492 3.047579 21 H 4.174918 4.237237 2.984703 3.945183 2.988538 22 H 2.509519 4.294134 3.318166 2.990154 3.819630 23 H 4.290666 2.506688 3.801985 3.989902 3.322728 16 17 18 19 20 16 H 0.000000 17 C 3.232013 0.000000 18 O 2.060113 1.451855 0.000000 19 O 3.289693 1.452580 2.328248 0.000000 20 H 3.799314 1.097938 2.076623 2.075853 0.000000 21 H 3.950479 1.097917 2.083429 2.083548 1.861282 22 H 4.041642 5.424223 5.101847 4.477484 6.317664 23 H 3.023721 5.435029 4.501378 5.090115 6.327018 21 22 23 21 H 0.000000 22 H 5.725068 0.000000 23 H 5.744248 2.497627 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 0.697394 0.814951 1.410301 2 6 0 1.097542 1.355350 0.062161 3 6 0 1.088940 -1.353333 0.140884 4 6 0 0.701308 -0.725050 1.457730 5 1 0 1.404682 1.214341 2.166432 6 1 0 -0.298997 1.210990 1.693906 7 1 0 1.427121 -1.070563 2.223664 8 1 0 -0.286729 -1.107524 1.782172 9 6 0 2.026280 0.673960 -0.719822 10 6 0 2.020184 -0.732763 -0.679211 11 1 0 0.919646 -2.427911 0.081999 12 1 0 0.950656 2.428146 -0.061104 13 6 0 -0.628158 -0.714856 -0.990645 14 1 0 -0.354107 -1.444893 -1.726801 15 6 0 -0.626240 0.685355 -1.007410 16 1 0 -0.374634 1.391743 -1.776059 17 6 0 -2.350674 -0.000953 0.369068 18 8 0 -1.700297 1.157423 -0.216643 19 8 0 -1.700347 -1.170729 -0.195457 20 1 0 -3.400622 -0.004991 0.048035 21 1 0 -2.180667 0.008568 1.453702 22 1 0 2.613368 -1.301995 -1.388138 23 1 0 2.625985 1.194584 -1.459347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8985334 1.0989237 1.0246960 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4375267700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.020145 -0.000399 0.001094 Ang= 2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.536618108259E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9999 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 0.000238867 0.000407013 0.000183731 2 6 -0.001569294 0.000485416 -0.000953157 3 6 0.001282943 0.000790079 0.002708743 4 6 -0.000267547 0.000627344 -0.000837541 5 1 -0.000213815 0.000098847 -0.000055732 6 1 -0.000078136 -0.000083618 0.000178719 7 1 0.000135379 0.000057143 0.000035077 8 1 -0.000004345 0.000057745 -0.000017002 9 6 0.000659788 -0.000585213 0.000691129 10 6 -0.001274817 -0.001627600 -0.000995475 11 1 0.000048690 -0.000017358 -0.000083249 12 1 0.000078238 0.000006331 -0.000141262 13 6 0.000129646 -0.000133991 0.000403770 14 1 -0.000030717 0.000078163 -0.000529164 15 6 0.001116771 -0.000235525 -0.000488807 16 1 -0.000021996 0.000098990 0.000073137 17 6 0.000191764 -0.000016989 -0.000403826 18 8 -0.000780985 -0.000021734 -0.000194409 19 8 0.000234905 0.000274158 0.000634626 20 1 -0.000006816 -0.000049704 -0.000082851 21 1 0.000086445 0.000001693 -0.000031384 22 1 -0.000002822 -0.000181582 -0.000093184 23 1 0.000047853 -0.000029610 -0.000001888 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708743 RMS 0.000599638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002061413 RMS 0.000283352 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 8 9 13 14 16 17 18 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 --- -0.11016 0.00037 0.00250 0.00370 0.00445 Eigenvalues --- 0.00986 0.01374 0.01424 0.01704 0.02124 Eigenvalues --- 0.02339 0.02693 0.02795 0.02942 0.03032 Eigenvalues --- 0.03170 0.03207 0.03553 0.03836 0.03846 Eigenvalues --- 0.04149 0.04393 0.05181 0.05724 0.05923 Eigenvalues --- 0.06066 0.06290 0.06463 0.06648 0.07200 Eigenvalues --- 0.07891 0.08604 0.08788 0.08899 0.09029 Eigenvalues --- 0.09381 0.09591 0.10993 0.14134 0.19485 Eigenvalues --- 0.22048 0.22594 0.23638 0.23985 0.25072 Eigenvalues --- 0.25119 0.25223 0.25252 0.25401 0.25777 Eigenvalues --- 0.26161 0.27094 0.27568 0.28654 0.29721 Eigenvalues --- 0.29878 0.30139 0.31692 0.33477 0.37445 Eigenvalues --- 0.42801 0.47837 0.51251 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R9 1 0.60846 0.59160 0.15210 -0.14244 -0.13338 R5 D67 D69 D63 D44 1 -0.12755 0.12248 -0.11845 -0.10713 0.10501 RFO step: Lambda0=1.767124065D-06 Lambda=-1.57561259D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02109185 RMS(Int)= 0.00043343 Iteration 2 RMS(Cart)= 0.00056957 RMS(Int)= 0.00011349 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00011349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84693 0.00067 0.00000 -0.00139 -0.00143 2.84549 R2 2.91157 0.00014 0.00000 0.00009 0.00001 2.91158 R3 2.09709 0.00006 0.00000 0.00056 0.00056 2.09765 R4 2.09587 0.00000 0.00000 -0.00029 -0.00029 2.09558 R5 2.63096 -0.00141 0.00000 -0.00315 -0.00306 2.62790 R6 2.05942 0.00001 0.00000 -0.00109 -0.00109 2.05833 R7 4.03725 0.00066 0.00000 0.04890 0.04888 4.08614 R8 2.85285 -0.00119 0.00000 0.00052 0.00050 2.85335 R9 2.62181 0.00206 0.00000 0.00541 0.00547 2.62728 R10 2.05871 0.00000 0.00000 0.00124 0.00124 2.05996 R11 4.06903 0.00046 0.00000 -0.05278 -0.05281 4.01622 R12 2.09822 -0.00004 0.00000 -0.00072 -0.00072 2.09750 R13 2.09390 0.00001 0.00000 0.00094 0.00094 2.09485 R14 2.65945 -0.00053 0.00000 -0.00117 -0.00100 2.65845 R15 2.05067 -0.00001 0.00000 0.00063 0.00063 2.05131 R16 2.05144 -0.00003 0.00000 -0.00059 -0.00059 2.05085 R17 2.02649 0.00043 0.00000 0.00235 0.00235 2.02884 R18 2.64621 0.00018 0.00000 0.00109 0.00108 2.64729 R19 2.66561 0.00045 0.00000 0.00616 0.00618 2.67178 R20 2.02924 -0.00011 0.00000 -0.00206 -0.00206 2.02718 R21 2.67365 -0.00067 0.00000 -0.00667 -0.00663 2.66702 R22 2.74361 0.00008 0.00000 0.00195 0.00190 2.74550 R23 2.74498 0.00000 0.00000 -0.00153 -0.00161 2.74337 R24 2.07480 0.00002 0.00000 0.00094 0.00094 2.07574 R25 2.07476 -0.00004 0.00000 -0.00113 -0.00113 2.07364 A1 1.96644 0.00020 0.00000 0.00200 0.00205 1.96850 A2 1.88741 -0.00015 0.00000 -0.00181 -0.00183 1.88558 A3 1.91703 0.00003 0.00000 0.00031 0.00029 1.91732 A4 1.91467 -0.00004 0.00000 -0.00136 -0.00134 1.91332 A5 1.92978 -0.00009 0.00000 -0.00066 -0.00070 1.92908 A6 1.84403 0.00004 0.00000 0.00143 0.00144 1.84547 A7 2.09930 0.00004 0.00000 0.00267 0.00259 2.10190 A8 2.00262 0.00019 0.00000 0.00161 0.00150 2.00412 A9 1.69230 -0.00010 0.00000 -0.00246 -0.00240 1.68990 A10 2.10385 -0.00025 0.00000 0.00372 0.00369 2.10754 A11 1.67454 0.00024 0.00000 -0.01459 -0.01469 1.65986 A12 1.71463 -0.00011 0.00000 -0.00175 -0.00169 1.71294 A13 2.09648 -0.00013 0.00000 -0.00208 -0.00215 2.09433 A14 2.00176 -0.00005 0.00000 0.00108 0.00097 2.00274 A15 1.70139 0.00037 0.00000 0.00188 0.00193 1.70332 A16 2.11011 0.00020 0.00000 -0.00562 -0.00560 2.10451 A17 1.66293 -0.00034 0.00000 0.01379 0.01370 1.67663 A18 1.71141 -0.00007 0.00000 0.00006 0.00013 1.71154 A19 1.97119 -0.00020 0.00000 -0.00186 -0.00180 1.96939 A20 1.91126 0.00002 0.00000 0.00182 0.00183 1.91309 A21 1.93025 0.00016 0.00000 -0.00119 -0.00124 1.92901 A22 1.88007 0.00009 0.00000 0.00279 0.00277 1.88284 A23 1.91847 0.00001 0.00000 -0.00079 -0.00082 1.91765 A24 1.84782 -0.00008 0.00000 -0.00055 -0.00054 1.84728 A25 2.06021 0.00011 0.00000 -0.00022 -0.00022 2.06000 A26 2.11369 -0.00012 0.00000 0.00055 0.00055 2.11424 A27 2.09626 0.00000 0.00000 -0.00062 -0.00063 2.09564 A28 2.05676 -0.00004 0.00000 0.00038 0.00035 2.05711 A29 2.11559 0.00021 0.00000 -0.00100 -0.00099 2.11460 A30 2.09778 -0.00018 0.00000 0.00007 0.00008 2.09786 A31 1.52587 0.00015 0.00000 0.01975 0.02000 1.54587 A32 1.87727 0.00002 0.00000 0.00857 0.00840 1.88567 A33 1.78654 0.00000 0.00000 0.00406 0.00425 1.79079 A34 2.30790 -0.00026 0.00000 -0.01193 -0.01226 2.29564 A35 1.94038 0.00009 0.00000 -0.00166 -0.00191 1.93847 A36 1.90811 0.00008 0.00000 -0.00442 -0.00455 1.90356 A37 1.88462 -0.00017 0.00000 -0.00800 -0.00819 1.87643 A38 1.53380 -0.00009 0.00000 -0.01524 -0.01506 1.51874 A39 1.80089 0.00024 0.00000 -0.01640 -0.01623 1.78466 A40 2.30052 0.00017 0.00000 0.00696 0.00661 2.30713 A41 1.90276 -0.00001 0.00000 0.00600 0.00578 1.90854 A42 1.93741 -0.00011 0.00000 0.00923 0.00892 1.94633 A43 1.85999 0.00012 0.00000 0.00279 0.00232 1.86231 A44 1.88952 -0.00004 0.00000 -0.00177 -0.00163 1.88789 A45 1.89891 -0.00005 0.00000 -0.00150 -0.00142 1.89749 A46 1.88761 0.00005 0.00000 0.00081 0.00094 1.88855 A47 1.89821 -0.00007 0.00000 0.00030 0.00039 1.89859 A48 2.02302 0.00000 0.00000 -0.00033 -0.00034 2.02268 A49 1.87479 0.00017 0.00000 -0.00022 -0.00068 1.87411 A50 1.87458 -0.00034 0.00000 0.00156 0.00104 1.87562 D1 -0.57680 -0.00020 0.00000 0.00593 0.00593 -0.57087 D2 2.97507 -0.00008 0.00000 -0.01505 -0.01508 2.95999 D3 1.18731 0.00004 0.00000 -0.01221 -0.01231 1.17499 D4 1.54238 -0.00022 0.00000 0.00425 0.00429 1.54667 D5 -1.18894 -0.00011 0.00000 -0.01672 -0.01671 -1.20565 D6 -2.97670 0.00002 0.00000 -0.01389 -0.01395 -2.99065 D7 -2.73649 -0.00024 0.00000 0.00512 0.00515 -2.73134 D8 0.81538 -0.00012 0.00000 -0.01585 -0.01585 0.79953 D9 -0.97238 0.00000 0.00000 -0.01302 -0.01309 -0.98547 D10 -0.01164 -0.00006 0.00000 -0.00579 -0.00579 -0.01743 D11 2.08342 -0.00006 0.00000 -0.00221 -0.00218 2.08124 D12 -2.16994 -0.00005 0.00000 -0.00249 -0.00247 -2.17241 D13 -2.11525 0.00002 0.00000 -0.00387 -0.00390 -2.11915 D14 -0.02019 0.00002 0.00000 -0.00029 -0.00029 -0.02048 D15 2.00964 0.00004 0.00000 -0.00057 -0.00058 2.00906 D16 2.14097 0.00005 0.00000 -0.00443 -0.00444 2.13653 D17 -2.04716 0.00005 0.00000 -0.00085 -0.00084 -2.04799 D18 -0.01733 0.00007 0.00000 -0.00112 -0.00113 -0.01845 D19 0.61490 -0.00005 0.00000 -0.00695 -0.00695 0.60794 D20 -2.69920 -0.00004 0.00000 -0.00897 -0.00898 -2.70818 D21 -2.96080 -0.00006 0.00000 0.01473 0.01477 -2.94604 D22 0.00829 -0.00005 0.00000 0.01272 0.01274 0.02102 D23 -1.15920 -0.00010 0.00000 0.00436 0.00437 -1.15483 D24 1.80989 -0.00009 0.00000 0.00235 0.00234 1.81223 D25 -1.12491 0.00024 0.00000 0.02650 0.02639 -1.09852 D26 2.82687 0.00014 0.00000 0.02732 0.02726 2.85413 D27 0.88809 0.00027 0.00000 0.02227 0.02214 0.91023 D28 0.99678 0.00031 0.00000 0.02574 0.02564 1.02242 D29 -1.33462 0.00021 0.00000 0.02656 0.02651 -1.30811 D30 3.00978 0.00034 0.00000 0.02150 0.02139 3.03117 D31 3.12774 0.00008 0.00000 0.02576 0.02572 -3.12973 D32 0.79633 -0.00001 0.00000 0.02658 0.02659 0.82292 D33 -1.14245 0.00011 0.00000 0.02152 0.02147 -1.12098 D34 0.59617 -0.00020 0.00000 0.00430 0.00431 0.60048 D35 -1.51669 -0.00016 0.00000 0.00127 0.00124 -1.51545 D36 2.76095 -0.00013 0.00000 0.00081 0.00079 2.76173 D37 -2.94763 -0.00009 0.00000 -0.01391 -0.01388 -2.96152 D38 1.22269 -0.00005 0.00000 -0.01694 -0.01695 1.20574 D39 -0.78285 -0.00002 0.00000 -0.01740 -0.01741 -0.80026 D40 -1.15915 0.00001 0.00000 -0.01265 -0.01254 -1.17169 D41 3.01118 0.00004 0.00000 -0.01567 -0.01561 2.99557 D42 1.00563 0.00007 0.00000 -0.01614 -0.01606 0.98957 D43 -0.61639 -0.00008 0.00000 -0.00522 -0.00521 -0.62160 D44 2.69783 -0.00004 0.00000 -0.00163 -0.00161 2.69622 D45 2.95259 -0.00013 0.00000 0.01252 0.01248 2.96506 D46 -0.01639 -0.00009 0.00000 0.01611 0.01608 -0.00031 D47 1.16066 0.00012 0.00000 0.00499 0.00498 1.16564 D48 -1.80831 0.00016 0.00000 0.00858 0.00858 -1.79973 D49 -2.86776 -0.00005 0.00000 0.02334 0.02349 -2.84427 D50 1.08108 0.00017 0.00000 0.02632 0.02638 1.10746 D51 -0.92836 0.00007 0.00000 0.02608 0.02621 -0.90214 D52 1.29731 0.00009 0.00000 0.02222 0.02236 1.31967 D53 -1.03703 0.00030 0.00000 0.02520 0.02525 -1.01179 D54 -3.04647 0.00021 0.00000 0.02497 0.02508 -3.02139 D55 -0.83676 -0.00003 0.00000 0.02488 0.02495 -0.81181 D56 3.11208 0.00018 0.00000 0.02786 0.02784 3.13992 D57 1.10264 0.00009 0.00000 0.02763 0.02768 1.13032 D58 -0.00199 -0.00006 0.00000 0.00630 0.00629 0.00430 D59 2.96881 -0.00006 0.00000 0.00264 0.00262 2.97144 D60 -2.97287 -0.00006 0.00000 0.00817 0.00818 -2.96469 D61 -0.00206 -0.00006 0.00000 0.00451 0.00451 0.00244 D62 0.02038 0.00023 0.00000 -0.02785 -0.02785 -0.00747 D63 1.83159 0.00001 0.00000 -0.05413 -0.05429 1.77730 D64 -1.92459 0.00004 0.00000 -0.00770 -0.00771 -1.93230 D65 -1.77597 0.00013 0.00000 -0.05877 -0.05854 -1.83451 D66 0.03524 -0.00008 0.00000 -0.08504 -0.08498 -0.04974 D67 2.56225 -0.00005 0.00000 -0.03861 -0.03841 2.52384 D68 1.94760 0.00028 0.00000 -0.02101 -0.02093 1.92667 D69 -2.52438 0.00006 0.00000 -0.04728 -0.04737 -2.57175 D70 0.00263 0.00009 0.00000 -0.00085 -0.00080 0.00184 D71 1.92987 0.00010 0.00000 0.04492 0.04477 1.97464 D72 -2.74692 0.00028 0.00000 0.06781 0.06796 -2.67895 D73 -0.05698 0.00005 0.00000 0.03503 0.03503 -0.02195 D74 -1.94713 -0.00010 0.00000 -0.01922 -0.01904 -1.96617 D75 0.05283 -0.00018 0.00000 -0.03379 -0.03382 0.01901 D76 2.71600 -0.00006 0.00000 0.00171 0.00183 2.71783 D77 -0.08602 0.00019 0.00000 0.05412 0.05417 -0.03185 D78 -2.11292 0.00008 0.00000 0.05261 0.05269 -2.06024 D79 1.95796 0.00014 0.00000 0.05520 0.05514 2.01310 D80 0.08759 -0.00016 0.00000 -0.05455 -0.05462 0.03297 D81 2.11578 -0.00012 0.00000 -0.05478 -0.05486 2.06091 D82 -1.95685 -0.00013 0.00000 -0.05444 -0.05440 -2.01125 Item Value Threshold Converged? Maximum Force 0.002061 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.115198 0.001800 NO RMS Displacement 0.021067 0.001200 NO Predicted change in Energy=-8.337866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494772 -0.822531 1.337488 2 6 0 -0.951526 -1.408209 0.027639 3 6 0 -0.864978 1.300208 -0.010299 4 6 0 -0.458068 0.717694 1.321984 5 1 0 -1.189015 -1.170955 2.130451 6 1 0 0.499720 -1.232517 1.606986 7 1 0 -1.150581 1.114639 2.093249 8 1 0 0.549558 1.085290 1.602046 9 6 0 -1.881557 -0.736334 -0.758146 10 6 0 -1.839000 0.669697 -0.776234 11 1 0 -0.683296 2.369904 -0.115278 12 1 0 -0.822329 -2.486087 -0.061221 13 6 0 0.794876 0.603588 -1.140111 14 1 0 0.544937 1.320632 -1.899078 15 6 0 0.763338 -0.796943 -1.139018 16 1 0 0.447139 -1.511008 -1.874474 17 6 0 2.559699 -0.139686 0.152737 18 8 0 1.839624 -1.288350 -0.369623 19 8 0 1.897334 1.041318 -0.370734 20 1 0 3.582270 -0.165472 -0.247572 21 1 0 2.473277 -0.137568 1.246647 22 1 0 -2.437269 1.224779 -1.491600 23 1 0 -2.511990 -1.270522 -1.462076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505771 0.000000 3 C 2.541575 2.710065 0.000000 4 C 1.540740 2.537379 1.509926 0.000000 5 H 1.110029 2.129438 3.285491 2.180572 0.000000 6 H 1.108933 2.152050 3.300410 2.191325 1.769077 7 H 2.180342 3.266670 2.130944 1.109951 2.286220 8 H 2.190981 3.309010 2.155634 1.108544 2.896979 9 C 2.514415 1.390623 2.395874 2.909890 3.002083 10 C 2.915735 2.398232 1.390294 2.512329 3.501327 11 H 3.512508 3.790318 1.090082 2.201420 4.223355 12 H 2.197976 1.089224 3.786877 3.508583 2.582142 13 C 3.136161 2.908761 2.125292 2.764924 4.216800 14 H 4.018644 3.660357 2.357067 3.427069 5.044968 15 C 2.777872 2.162290 2.885040 3.137274 3.826356 16 H 3.417293 2.363233 3.619355 4.000482 4.339593 17 C 3.346595 3.735438 3.718640 3.348008 4.362078 18 O 2.929269 2.821826 3.760932 3.487855 3.928970 19 O 3.480535 3.778213 2.797732 2.918552 4.547046 20 H 4.423393 4.709081 4.688552 4.423552 5.425048 21 H 3.047416 3.850947 3.845915 3.054494 3.906582 22 H 3.996062 3.383511 2.161491 3.477159 4.518510 23 H 3.479572 2.161772 3.380674 3.990312 3.829677 6 7 8 9 10 6 H 0.000000 7 H 2.910170 0.000000 8 H 2.318348 1.769920 0.000000 9 C 3.392717 3.477195 3.846965 0.000000 10 C 3.842885 2.984263 3.396194 1.406792 0.000000 11 H 4.164511 2.582951 2.473735 3.390844 2.159447 12 H 2.470256 4.208886 4.171722 2.160857 3.391731 13 C 3.317370 3.807965 2.794932 3.017380 2.659714 14 H 4.337407 4.342338 3.509028 3.379454 2.714342 15 C 2.792805 4.214829 3.331956 2.672865 3.009121 16 H 3.492977 5.018921 4.340212 2.696133 3.344852 17 C 2.748205 4.370938 2.764368 4.572795 4.568001 18 O 2.388607 4.558665 3.344535 3.781912 4.187069 19 O 3.321901 3.919997 2.389622 4.194062 3.776602 20 H 3.752343 5.433048 3.766010 5.517243 5.510640 21 H 2.285538 3.926463 2.307030 4.831387 4.831093 22 H 4.925997 3.810360 4.302469 2.166272 1.085261 23 H 4.300115 4.492523 4.930696 1.085504 2.165120 11 12 13 14 15 11 H 0.000000 12 H 4.858281 0.000000 13 C 2.520941 3.650403 0.000000 14 H 2.406548 4.442774 1.073616 0.000000 15 C 3.629009 2.555228 1.400886 2.260423 0.000000 16 H 4.408415 2.418721 2.265331 2.833434 1.072738 17 C 4.109366 4.121830 2.310522 3.225172 2.308144 18 O 4.451139 2.935247 2.294467 3.289716 1.411325 19 O 2.913769 4.464857 1.413847 2.059813 2.292468 20 H 4.963938 4.982014 3.026160 3.763159 3.023211 21 H 4.255139 4.252891 3.010475 3.967421 3.008333 22 H 2.506391 4.292382 3.310012 3.011442 3.802047 23 H 4.290767 2.508974 3.814618 4.031110 3.325120 16 17 18 19 20 16 H 0.000000 17 C 3.233112 0.000000 18 O 2.062321 1.452858 0.000000 19 O 3.298283 1.451730 2.330383 0.000000 20 H 3.779725 1.098437 2.076672 2.076179 0.000000 21 H 3.966481 1.097321 2.082822 2.082644 1.861004 22 H 3.993862 5.434639 5.085908 4.480936 6.302004 23 H 2.997391 5.441363 4.486682 5.096839 6.311589 21 22 23 21 H 0.000000 22 H 5.785106 0.000000 23 H 5.785642 2.496593 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 0.704047 0.785328 1.427988 2 6 0 1.107500 1.356397 0.094401 3 6 0 1.081742 -1.353512 0.108021 4 6 0 0.702088 -0.755352 1.441418 5 1 0 1.413801 1.163932 2.192888 6 1 0 -0.290951 1.178026 1.720390 7 1 0 1.426487 -1.122246 2.198138 8 1 0 -0.287950 -1.140001 1.758813 9 6 0 2.028460 0.690810 -0.707259 10 6 0 2.017508 -0.715912 -0.698655 11 1 0 0.921456 -2.428770 0.027982 12 1 0 0.951084 2.429273 -0.009898 13 6 0 -0.626985 -0.715346 -0.982787 14 1 0 -0.383786 -1.440735 -1.735991 15 6 0 -0.627433 0.685314 -1.007938 16 1 0 -0.350005 1.392344 -1.765506 17 6 0 -2.368442 0.012505 0.349908 18 8 0 -1.690916 1.166942 -0.214918 19 8 0 -1.695395 -1.163045 -0.172213 20 1 0 -3.402968 0.007991 -0.019279 21 1 0 -2.248968 0.032808 1.440516 22 1 0 2.606406 -1.270828 -1.421883 23 1 0 2.624959 1.225633 -1.439703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9008819 1.0981400 1.0231154 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3788296123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006621 0.000178 0.001161 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.540366463480E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9999 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 0.000159807 0.000292521 0.000267699 2 6 -0.000860161 0.000317792 -0.001049773 3 6 0.000793176 0.000242412 0.001703682 4 6 -0.000120532 0.000568405 -0.000706062 5 1 -0.000058754 0.000037483 0.000009484 6 1 -0.000015167 -0.000032653 0.000056320 7 1 0.000014968 -0.000007180 -0.000038689 8 1 -0.000039713 0.000051333 -0.000027552 9 6 0.000505341 -0.000167796 0.000405419 10 6 -0.000697622 -0.000969469 -0.000627662 11 1 0.000179429 -0.000096407 0.000097143 12 1 -0.000101623 -0.000038347 -0.000081196 13 6 0.000181288 -0.000471405 0.000090751 14 1 -0.000194648 0.000178473 -0.000108224 15 6 -0.000061801 -0.000106719 0.000380310 16 1 0.000341539 0.000011084 -0.000079937 17 6 -0.000114525 0.000024476 0.000064671 18 8 -0.000115256 0.000077805 -0.000434132 19 8 0.000393146 0.000226358 -0.000155035 20 1 0.000047050 -0.000026820 0.000105858 21 1 -0.000110903 0.000021314 -0.000013162 22 1 -0.000092688 -0.000091196 0.000042518 23 1 -0.000032351 -0.000041463 0.000097572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703682 RMS 0.000381596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001192692 RMS 0.000179076 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 8 9 13 14 16 17 18 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 --- -0.10980 0.00074 0.00313 0.00416 0.00437 Eigenvalues --- 0.00987 0.01405 0.01423 0.01705 0.02122 Eigenvalues --- 0.02331 0.02678 0.02789 0.02943 0.03030 Eigenvalues --- 0.03173 0.03214 0.03542 0.03820 0.03858 Eigenvalues --- 0.04131 0.04424 0.05200 0.05723 0.05924 Eigenvalues --- 0.06068 0.06300 0.06471 0.06644 0.07197 Eigenvalues --- 0.07862 0.08603 0.08788 0.08888 0.09029 Eigenvalues --- 0.09361 0.09544 0.11028 0.14145 0.19467 Eigenvalues --- 0.22111 0.22569 0.23627 0.23949 0.25073 Eigenvalues --- 0.25119 0.25223 0.25252 0.25401 0.25826 Eigenvalues --- 0.26166 0.27107 0.27587 0.28627 0.29738 Eigenvalues --- 0.29876 0.30188 0.31675 0.33474 0.37397 Eigenvalues --- 0.43155 0.47847 0.51282 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R9 1 -0.60803 -0.59022 -0.15292 0.14207 0.13616 R5 D67 D69 D63 D44 1 0.12580 -0.12182 0.12092 0.10898 -0.10557 RFO step: Lambda0=5.926430628D-08 Lambda=-7.63483739D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01230735 RMS(Int)= 0.00014617 Iteration 2 RMS(Cart)= 0.00014491 RMS(Int)= 0.00007326 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84549 0.00054 0.00000 0.00591 0.00589 2.85139 R2 2.91158 0.00003 0.00000 0.00040 0.00036 2.91194 R3 2.09765 0.00003 0.00000 0.00033 0.00033 2.09798 R4 2.09558 0.00001 0.00000 -0.00109 -0.00109 2.09449 R5 2.62790 -0.00089 0.00000 0.00006 0.00012 2.62802 R6 2.05833 0.00003 0.00000 0.00107 0.00107 2.05941 R7 4.08614 0.00023 0.00000 -0.05107 -0.05110 4.03504 R8 2.85335 -0.00104 0.00000 -0.00793 -0.00794 2.84541 R9 2.62728 0.00119 0.00000 0.00107 0.00112 2.62840 R10 2.05996 -0.00007 0.00000 -0.00166 -0.00166 2.05830 R11 4.01622 0.00014 0.00000 0.06055 0.06053 4.07675 R12 2.09750 -0.00004 0.00000 0.00041 0.00041 2.09791 R13 2.09485 -0.00003 0.00000 0.00041 0.00041 2.09526 R14 2.65845 -0.00038 0.00000 -0.00141 -0.00129 2.65716 R15 2.05131 -0.00002 0.00000 -0.00052 -0.00052 2.05078 R16 2.05085 -0.00002 0.00000 0.00030 0.00030 2.05115 R17 2.02884 0.00024 0.00000 -0.00080 -0.00080 2.02804 R18 2.64729 -0.00006 0.00000 -0.00022 -0.00023 2.64706 R19 2.67178 0.00019 0.00000 -0.00382 -0.00380 2.66799 R20 2.02718 -0.00005 0.00000 0.00215 0.00215 2.02933 R21 2.66702 -0.00033 0.00000 0.00375 0.00377 2.67079 R22 2.74550 0.00007 0.00000 -0.00139 -0.00144 2.74407 R23 2.74337 -0.00003 0.00000 0.00198 0.00194 2.74531 R24 2.07574 0.00001 0.00000 -0.00051 -0.00051 2.07523 R25 2.07364 0.00000 0.00000 0.00053 0.00053 2.07416 A1 1.96850 0.00008 0.00000 0.00142 0.00135 1.96985 A2 1.88558 -0.00004 0.00000 -0.00365 -0.00362 1.88196 A3 1.91732 0.00001 0.00000 0.00169 0.00170 1.91903 A4 1.91332 -0.00003 0.00000 -0.00181 -0.00178 1.91154 A5 1.92908 -0.00003 0.00000 0.00135 0.00135 1.93044 A6 1.84547 0.00001 0.00000 0.00082 0.00081 1.84628 A7 2.10190 -0.00002 0.00000 -0.00753 -0.00776 2.09414 A8 2.00412 0.00012 0.00000 -0.00174 -0.00183 2.00229 A9 1.68990 -0.00022 0.00000 0.01294 0.01302 1.70292 A10 2.10754 -0.00013 0.00000 -0.00047 -0.00053 2.10702 A11 1.65986 0.00029 0.00000 0.01291 0.01296 1.67281 A12 1.71294 -0.00001 0.00000 -0.00145 -0.00146 1.71147 A13 2.09433 -0.00001 0.00000 0.00584 0.00564 2.09997 A14 2.00274 -0.00014 0.00000 0.00078 0.00073 2.00347 A15 1.70332 0.00013 0.00000 -0.01231 -0.01224 1.69108 A16 2.10451 0.00016 0.00000 0.00228 0.00228 2.10679 A17 1.67663 -0.00012 0.00000 -0.01125 -0.01123 1.66541 A18 1.71154 -0.00003 0.00000 0.00286 0.00284 1.71439 A19 1.96939 -0.00009 0.00000 -0.00092 -0.00099 1.96840 A20 1.91309 -0.00001 0.00000 -0.00100 -0.00097 1.91212 A21 1.92901 0.00011 0.00000 0.00111 0.00111 1.93013 A22 1.88284 0.00003 0.00000 0.00210 0.00212 1.88496 A23 1.91765 -0.00002 0.00000 0.00095 0.00097 1.91863 A24 1.84728 -0.00002 0.00000 -0.00231 -0.00232 1.84496 A25 2.06000 0.00005 0.00000 -0.00226 -0.00223 2.05777 A26 2.11424 -0.00009 0.00000 0.00049 0.00047 2.11471 A27 2.09564 0.00004 0.00000 0.00222 0.00222 2.09785 A28 2.05711 -0.00003 0.00000 0.00272 0.00274 2.05985 A29 2.11460 0.00014 0.00000 -0.00025 -0.00026 2.11434 A30 2.09786 -0.00010 0.00000 -0.00161 -0.00162 2.09623 A31 1.54587 0.00007 0.00000 -0.02161 -0.02147 1.52440 A32 1.88567 0.00004 0.00000 -0.00727 -0.00733 1.87834 A33 1.79079 -0.00013 0.00000 0.00090 0.00096 1.79175 A34 2.29564 -0.00009 0.00000 0.00925 0.00890 2.30454 A35 1.93847 -0.00004 0.00000 0.00423 0.00404 1.94250 A36 1.90356 0.00012 0.00000 0.00376 0.00375 1.90730 A37 1.87643 -0.00010 0.00000 0.00688 0.00683 1.88326 A38 1.51874 0.00004 0.00000 0.02139 0.02154 1.54027 A39 1.78466 0.00016 0.00000 0.00765 0.00770 1.79236 A40 2.30713 0.00004 0.00000 -0.00862 -0.00900 2.29813 A41 1.90854 -0.00003 0.00000 -0.00372 -0.00382 1.90472 A42 1.94633 -0.00005 0.00000 -0.00712 -0.00745 1.93888 A43 1.86231 0.00005 0.00000 -0.00038 -0.00049 1.86182 A44 1.88789 -0.00002 0.00000 0.00069 0.00072 1.88861 A45 1.89749 -0.00001 0.00000 0.00079 0.00081 1.89830 A46 1.88855 0.00003 0.00000 -0.00006 -0.00003 1.88852 A47 1.89859 -0.00005 0.00000 -0.00141 -0.00138 1.89721 A48 2.02268 0.00000 0.00000 0.00031 0.00031 2.02299 A49 1.87411 0.00007 0.00000 0.00079 0.00073 1.87484 A50 1.87562 -0.00021 0.00000 -0.00134 -0.00140 1.87422 D1 -0.57087 -0.00011 0.00000 -0.02693 -0.02691 -0.59778 D2 2.95999 -0.00001 0.00000 -0.00094 -0.00097 2.95902 D3 1.17499 0.00008 0.00000 -0.00538 -0.00542 1.16957 D4 1.54667 -0.00013 0.00000 -0.03082 -0.03078 1.51589 D5 -1.20565 -0.00003 0.00000 -0.00482 -0.00485 -1.21050 D6 -2.99065 0.00006 0.00000 -0.00927 -0.00930 -2.99995 D7 -2.73134 -0.00014 0.00000 -0.03096 -0.03092 -2.76226 D8 0.79953 -0.00004 0.00000 -0.00497 -0.00498 0.79454 D9 -0.98547 0.00006 0.00000 -0.00941 -0.00943 -0.99490 D10 -0.01743 -0.00003 0.00000 0.03118 0.03119 0.01376 D11 2.08124 -0.00005 0.00000 0.03254 0.03255 2.11379 D12 -2.17241 -0.00001 0.00000 0.02978 0.02980 -2.14261 D13 -2.11915 0.00000 0.00000 0.03613 0.03613 -2.08301 D14 -0.02048 -0.00003 0.00000 0.03750 0.03750 0.01702 D15 2.00906 0.00001 0.00000 0.03473 0.03474 2.04380 D16 2.13653 0.00002 0.00000 0.03543 0.03542 2.17195 D17 -2.04799 -0.00001 0.00000 0.03679 0.03678 -2.01121 D18 -0.01845 0.00003 0.00000 0.03403 0.03403 0.01558 D19 0.60794 -0.00006 0.00000 0.01169 0.01162 0.61957 D20 -2.70818 0.00000 0.00000 0.01488 0.01485 -2.69333 D21 -2.94604 -0.00011 0.00000 -0.01626 -0.01631 -2.96234 D22 0.02102 -0.00005 0.00000 -0.01307 -0.01308 0.00794 D23 -1.15483 0.00003 0.00000 -0.00995 -0.00998 -1.16481 D24 1.81223 0.00009 0.00000 -0.00676 -0.00675 1.80548 D25 -1.09852 0.00007 0.00000 -0.00106 -0.00111 -1.09963 D26 2.85413 0.00003 0.00000 -0.00163 -0.00173 2.85241 D27 0.91023 0.00006 0.00000 0.00089 0.00082 0.91105 D28 1.02242 0.00007 0.00000 -0.00394 -0.00392 1.01850 D29 -1.30811 0.00003 0.00000 -0.00451 -0.00454 -1.31265 D30 3.03117 0.00006 0.00000 -0.00199 -0.00199 3.02918 D31 -3.12973 -0.00001 0.00000 -0.00180 -0.00180 -3.13153 D32 0.82292 -0.00004 0.00000 -0.00237 -0.00242 0.82050 D33 -1.12098 -0.00001 0.00000 0.00014 0.00013 -1.12085 D34 0.60048 -0.00010 0.00000 -0.02495 -0.02495 0.57553 D35 -1.51545 -0.00005 0.00000 -0.02455 -0.02456 -1.54001 D36 2.76173 -0.00004 0.00000 -0.02346 -0.02348 2.73826 D37 -2.96152 -0.00004 0.00000 -0.00277 -0.00275 -2.96427 D38 1.20574 0.00001 0.00000 -0.00237 -0.00236 1.20338 D39 -0.80026 0.00003 0.00000 -0.00128 -0.00128 -0.80154 D40 -1.17169 -0.00004 0.00000 -0.00554 -0.00551 -1.17719 D41 2.99557 0.00001 0.00000 -0.00515 -0.00512 2.99045 D42 0.98957 0.00002 0.00000 -0.00405 -0.00404 0.98553 D43 -0.62160 -0.00009 0.00000 0.00939 0.00944 -0.61215 D44 2.69622 -0.00010 0.00000 0.00403 0.00405 2.70026 D45 2.96506 -0.00008 0.00000 -0.01381 -0.01377 2.95129 D46 -0.00031 -0.00009 0.00000 -0.01916 -0.01917 -0.01948 D47 1.16564 -0.00001 0.00000 -0.01065 -0.01060 1.15504 D48 -1.79973 -0.00002 0.00000 -0.01601 -0.01600 -1.81573 D49 -2.84427 0.00007 0.00000 -0.00294 -0.00281 -2.84708 D50 1.10746 0.00013 0.00000 -0.00178 -0.00176 1.10570 D51 -0.90214 0.00005 0.00000 -0.00352 -0.00348 -0.90563 D52 1.31967 0.00008 0.00000 -0.00393 -0.00385 1.31582 D53 -1.01179 0.00015 0.00000 -0.00278 -0.00279 -1.01458 D54 -3.02139 0.00006 0.00000 -0.00451 -0.00452 -3.02591 D55 -0.81181 -0.00005 0.00000 -0.00427 -0.00418 -0.81599 D56 3.13992 0.00001 0.00000 -0.00311 -0.00313 3.13680 D57 1.13032 -0.00008 0.00000 -0.00485 -0.00485 1.12547 D58 0.00430 -0.00004 0.00000 -0.00562 -0.00563 -0.00133 D59 2.97144 -0.00001 0.00000 -0.00018 -0.00015 2.97128 D60 -2.96469 -0.00009 0.00000 -0.00861 -0.00865 -2.97334 D61 0.00244 -0.00005 0.00000 -0.00316 -0.00317 -0.00073 D62 -0.00747 0.00023 0.00000 0.00636 0.00636 -0.00111 D63 1.77730 0.00021 0.00000 0.03966 0.03951 1.81681 D64 -1.93230 0.00011 0.00000 -0.00414 -0.00413 -1.93644 D65 -1.83451 0.00015 0.00000 0.03975 0.03991 -1.79461 D66 -0.04974 0.00013 0.00000 0.07306 0.07306 0.02331 D67 2.52384 0.00002 0.00000 0.02925 0.02941 2.55325 D68 1.92667 0.00015 0.00000 0.00562 0.00564 1.93231 D69 -2.57175 0.00013 0.00000 0.03892 0.03879 -2.53296 D70 0.00184 0.00003 0.00000 -0.00488 -0.00486 -0.00302 D71 1.97464 -0.00006 0.00000 -0.01707 -0.01712 1.95752 D72 -2.67895 -0.00004 0.00000 -0.03943 -0.03936 -2.71832 D73 -0.02195 -0.00008 0.00000 -0.01078 -0.01078 -0.03274 D74 -1.96617 0.00008 0.00000 0.00858 0.00864 -1.95753 D75 0.01901 0.00004 0.00000 0.01856 0.01854 0.03756 D76 2.71783 -0.00001 0.00000 -0.01636 -0.01635 2.70149 D77 -0.03185 -0.00009 0.00000 -0.02466 -0.02466 -0.05651 D78 -2.06024 -0.00014 0.00000 -0.02474 -0.02473 -2.08496 D79 2.01310 -0.00012 0.00000 -0.02611 -0.02613 1.98696 D80 0.03297 0.00010 0.00000 0.02174 0.02173 0.05470 D81 2.06091 0.00012 0.00000 0.02232 0.02230 2.08321 D82 -2.01125 0.00011 0.00000 0.02173 0.02175 -1.98950 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.040970 0.001800 NO RMS Displacement 0.012302 0.001200 NO Predicted change in Energy=-3.986951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495262 -0.817803 1.334674 2 6 0 -0.935470 -1.402556 0.015195 3 6 0 -0.878172 1.307112 0.001774 4 6 0 -0.452729 0.722495 1.322541 5 1 0 -1.206750 -1.163189 2.113804 6 1 0 0.491393 -1.233017 1.622017 7 1 0 -1.130250 1.119151 2.107464 8 1 0 0.560240 1.086669 1.588296 9 6 0 -1.876266 -0.735046 -0.761558 10 6 0 -1.845533 0.670707 -0.768791 11 1 0 -0.697274 2.375965 -0.104038 12 1 0 -0.806754 -2.481289 -0.070899 13 6 0 0.801083 0.594319 -1.149780 14 1 0 0.529646 1.314238 -1.897968 15 6 0 0.760464 -0.805796 -1.136751 16 1 0 0.463080 -1.518446 -1.883009 17 6 0 2.557438 -0.143257 0.154307 18 8 0 1.843431 -1.293523 -0.370739 19 8 0 1.906568 1.035704 -0.390592 20 1 0 3.586534 -0.174445 -0.227738 21 1 0 2.451597 -0.130468 1.246718 22 1 0 -2.452620 1.224908 -1.477623 23 1 0 -2.507004 -1.270867 -1.463544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508888 0.000000 3 C 2.537421 2.710307 0.000000 4 C 1.540933 2.541266 1.505724 0.000000 5 H 1.110203 2.129566 3.266653 2.179552 0.000000 6 H 1.108358 2.155588 3.309554 2.192049 1.769300 7 H 2.179955 3.282459 2.129038 1.110168 2.283630 8 H 2.192127 3.302732 2.152830 1.108763 2.908655 9 C 2.511615 1.390688 2.397765 2.914507 2.983164 10 C 2.909202 2.396094 1.390888 2.513216 3.475711 11 H 3.508683 3.787899 1.089205 2.197475 4.207612 12 H 2.199965 1.089791 3.789771 3.511586 2.582695 13 C 3.138010 2.891417 2.157325 2.775040 4.215591 14 H 4.005747 3.631491 2.364534 3.418611 5.024642 15 C 2.772171 2.135250 2.906157 3.139367 3.816251 16 H 3.429694 2.360625 3.651732 4.016973 4.346154 17 C 3.341744 3.715587 3.732326 3.342963 4.364516 18 O 2.933297 2.807690 3.782750 3.493405 3.936185 19 O 3.490103 3.766558 2.825313 2.932441 4.560689 20 H 4.417702 4.692099 4.709701 4.418541 5.425496 21 H 3.027234 3.821921 3.834565 3.027937 3.898956 22 H 3.989101 3.381392 2.162003 3.477485 4.489270 23 H 3.475974 2.161881 3.383228 3.994472 3.807844 6 7 8 9 10 6 H 0.000000 7 H 2.897943 0.000000 8 H 2.320952 1.768712 0.000000 9 C 3.396353 3.496552 3.844089 0.000000 10 C 3.847252 2.997594 3.393615 1.406107 0.000000 11 H 4.173361 2.580270 2.471360 3.391275 2.160625 12 H 2.471707 4.220555 4.165564 2.161072 3.391340 13 C 3.334355 3.822974 2.792396 3.014320 2.674988 14 H 4.345143 4.340138 3.493818 3.358483 2.707517 15 C 2.804589 4.219614 3.323762 2.664230 3.017726 16 H 3.516742 5.041774 4.341201 2.709965 3.370988 17 C 2.758675 4.359763 2.749153 4.565825 4.571739 18 O 2.408889 4.561279 3.339119 3.781638 4.198226 19 O 3.346702 3.933130 2.393992 4.193210 3.788736 20 H 3.757933 5.419834 3.747912 5.517374 5.523980 21 H 2.280101 3.889995 2.274936 4.809271 4.813468 22 H 4.931163 3.822656 4.300732 2.164798 1.085420 23 H 4.302616 4.512176 4.927442 1.085227 2.165626 11 12 13 14 15 11 H 0.000000 12 H 4.858601 0.000000 13 C 2.552041 3.634348 0.000000 14 H 2.418839 4.419295 1.073195 0.000000 15 C 3.648986 2.529721 1.400764 2.264348 0.000000 16 H 4.435944 2.413148 2.261779 2.833506 1.073875 17 C 4.123878 4.103034 2.308559 3.232347 2.309741 18 O 4.471181 2.919618 2.292890 3.295282 1.413319 19 O 2.942517 4.453488 1.411837 2.060504 2.293781 20 H 4.987073 4.964585 3.033133 3.788193 3.035058 21 H 4.245249 4.228395 2.998786 3.958550 2.999487 22 H 2.508567 4.292277 3.330421 3.013068 3.816262 23 H 4.292175 2.509070 3.810617 4.011575 3.316539 16 17 18 19 20 16 H 0.000000 17 C 3.229262 0.000000 18 O 2.059835 1.452099 0.000000 19 O 3.291602 1.452755 2.330167 0.000000 20 H 3.781828 1.098167 2.076341 2.076840 0.000000 21 H 3.959276 1.097600 2.082962 2.082738 1.861192 22 H 4.023882 5.443872 5.101347 4.496660 6.323905 23 H 3.009758 5.434843 4.485646 5.094224 6.313522 21 22 23 21 H 0.000000 22 H 5.771518 0.000000 23 H 5.764872 2.496407 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 0.704638 0.748707 1.444634 2 6 0 1.083847 1.354422 0.115705 3 6 0 1.106676 -1.355615 0.084964 4 6 0 0.707515 -0.792071 1.422983 5 1 0 1.430674 1.110464 2.202628 6 1 0 -0.283983 1.132443 1.766864 7 1 0 1.421854 -1.173061 2.182615 8 1 0 -0.284943 -1.188015 1.718972 9 6 0 2.018129 0.720125 -0.695957 10 6 0 2.028957 -0.685848 -0.712143 11 1 0 0.954249 -2.428736 -0.022474 12 1 0 0.920386 2.429325 0.041488 13 6 0 -0.629813 -0.686375 -1.006261 14 1 0 -0.361743 -1.393264 -1.767966 15 6 0 -0.630407 0.714222 -0.984644 16 1 0 -0.378918 1.439999 -1.735117 17 6 0 -2.363675 -0.009673 0.359477 18 8 0 -1.701732 1.164632 -0.180364 19 8 0 -1.696250 -1.165277 -0.214650 20 1 0 -3.405198 -0.006965 0.011350 21 1 0 -2.221797 -0.025963 1.447747 22 1 0 2.628713 -1.217291 -1.444261 23 1 0 2.609349 1.278861 -1.414282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000169 1.0964077 1.0218684 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2754506816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.012998 -0.000743 -0.003056 Ang= -1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.542461393854E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9999 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 -0.000034594 -0.000345712 -0.000333550 2 6 0.000112399 0.000073977 0.000934209 3 6 -0.001022158 -0.000157387 -0.000916039 4 6 0.000239318 -0.000450792 0.000475557 5 1 0.000038764 -0.000040183 -0.000000739 6 1 0.000023767 0.000027366 -0.000114633 7 1 -0.000038649 0.000008009 0.000007692 8 1 0.000034627 -0.000002451 -0.000012437 9 6 -0.000156619 -0.000260171 -0.000020498 10 6 0.000613167 0.000843423 0.000420085 11 1 0.000058344 0.000073600 -0.000207201 12 1 0.000099214 0.000095238 -0.000111701 13 6 0.000177227 -0.000083537 -0.000114978 14 1 -0.000005431 -0.000052870 0.000117983 15 6 0.000332156 0.000322368 -0.000030469 16 1 -0.000133746 0.000006164 0.000119875 17 6 -0.000146666 -0.000004896 0.000041914 18 8 -0.000076175 0.000020867 0.000029331 19 8 -0.000258637 -0.000141232 -0.000110112 20 1 0.000009544 0.000017025 0.000006340 21 1 0.000000938 -0.000028830 -0.000029163 22 1 0.000096584 0.000050768 -0.000054418 23 1 0.000036628 0.000029255 -0.000097050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022158 RMS 0.000281097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941533 RMS 0.000131584 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 13 14 16 17 18 19 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10848 0.00049 0.00269 0.00419 0.00429 Eigenvalues --- 0.00988 0.01398 0.01428 0.01693 0.02119 Eigenvalues --- 0.02344 0.02679 0.02774 0.02946 0.03034 Eigenvalues --- 0.03179 0.03227 0.03541 0.03830 0.03879 Eigenvalues --- 0.04150 0.04404 0.05263 0.05723 0.05925 Eigenvalues --- 0.06091 0.06298 0.06487 0.06648 0.07203 Eigenvalues --- 0.07823 0.08604 0.08799 0.08907 0.09031 Eigenvalues --- 0.09354 0.09497 0.11047 0.14155 0.19466 Eigenvalues --- 0.22139 0.22587 0.23624 0.23966 0.25076 Eigenvalues --- 0.25119 0.25224 0.25252 0.25401 0.25846 Eigenvalues --- 0.26174 0.27116 0.27606 0.28671 0.29766 Eigenvalues --- 0.29894 0.30219 0.31696 0.33486 0.37434 Eigenvalues --- 0.43350 0.47867 0.51325 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R9 1 0.60880 0.59193 0.15158 -0.14131 -0.13445 R5 D67 D69 D63 D65 1 -0.12558 0.12227 -0.11941 -0.10864 0.10500 RFO step: Lambda0=6.762486067D-07 Lambda=-1.74455125D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00499474 RMS(Int)= 0.00001940 Iteration 2 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000973 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85139 -0.00057 0.00000 -0.00290 -0.00290 2.84849 R2 2.91194 0.00000 0.00000 0.00007 0.00007 2.91201 R3 2.09798 -0.00001 0.00000 -0.00010 -0.00010 2.09788 R4 2.09449 -0.00002 0.00000 0.00041 0.00041 2.09490 R5 2.62802 0.00025 0.00000 -0.00030 -0.00030 2.62772 R6 2.05941 -0.00007 0.00000 -0.00042 -0.00042 2.05899 R7 4.03504 -0.00005 0.00000 0.01790 0.01790 4.05294 R8 2.84541 0.00070 0.00000 0.00319 0.00319 2.84860 R9 2.62840 -0.00094 0.00000 -0.00049 -0.00048 2.62791 R10 2.05830 0.00010 0.00000 0.00071 0.00071 2.05901 R11 4.07675 -0.00006 0.00000 -0.02463 -0.02464 4.05212 R12 2.09791 0.00003 0.00000 -0.00009 -0.00009 2.09782 R13 2.09526 0.00003 0.00000 -0.00030 -0.00030 2.09496 R14 2.65716 0.00040 0.00000 0.00052 0.00054 2.65769 R15 2.05078 0.00003 0.00000 0.00020 0.00020 2.05099 R16 2.05115 0.00001 0.00000 -0.00017 -0.00017 2.05098 R17 2.02804 -0.00012 0.00000 0.00057 0.00057 2.02862 R18 2.64706 -0.00027 0.00000 0.00009 0.00009 2.64715 R19 2.66799 -0.00030 0.00000 0.00116 0.00116 2.66915 R20 2.02933 -0.00005 0.00000 -0.00085 -0.00085 2.02848 R21 2.67079 -0.00011 0.00000 -0.00202 -0.00202 2.66877 R22 2.74407 -0.00011 0.00000 0.00058 0.00057 2.74464 R23 2.74531 -0.00004 0.00000 -0.00073 -0.00073 2.74458 R24 2.07523 0.00001 0.00000 0.00004 0.00004 2.07527 R25 2.07416 -0.00003 0.00000 -0.00006 -0.00006 2.07411 A1 1.96985 -0.00005 0.00000 -0.00102 -0.00103 1.96882 A2 1.88196 0.00002 0.00000 0.00164 0.00165 1.88361 A3 1.91903 -0.00004 0.00000 -0.00069 -0.00068 1.91834 A4 1.91154 0.00002 0.00000 0.00066 0.00067 1.91221 A5 1.93044 0.00004 0.00000 -0.00023 -0.00023 1.93021 A6 1.84628 0.00001 0.00000 -0.00026 -0.00026 1.84601 A7 2.09414 0.00012 0.00000 0.00370 0.00367 2.09781 A8 2.00229 -0.00007 0.00000 0.00150 0.00149 2.00378 A9 1.70292 0.00002 0.00000 -0.00586 -0.00585 1.69707 A10 2.10702 0.00001 0.00000 -0.00090 -0.00092 2.10610 A11 1.67281 -0.00012 0.00000 -0.00398 -0.00397 1.66884 A12 1.71147 -0.00002 0.00000 -0.00035 -0.00035 1.71113 A13 2.09997 0.00003 0.00000 -0.00221 -0.00224 2.09773 A14 2.00347 0.00013 0.00000 0.00006 0.00006 2.00353 A15 1.69108 -0.00020 0.00000 0.00593 0.00594 1.69702 A16 2.10679 -0.00011 0.00000 -0.00061 -0.00060 2.10618 A17 1.66541 0.00012 0.00000 0.00372 0.00373 1.66914 A18 1.71439 -0.00004 0.00000 -0.00291 -0.00291 1.71148 A19 1.96840 0.00002 0.00000 0.00048 0.00046 1.96886 A20 1.91212 0.00001 0.00000 0.00017 0.00018 1.91230 A21 1.93013 -0.00002 0.00000 0.00007 0.00007 1.93019 A22 1.88496 -0.00001 0.00000 -0.00112 -0.00111 1.88385 A23 1.91863 -0.00002 0.00000 -0.00054 -0.00053 1.91809 A24 1.84496 0.00002 0.00000 0.00094 0.00094 1.84590 A25 2.05777 -0.00004 0.00000 0.00069 0.00069 2.05846 A26 2.11471 0.00006 0.00000 -0.00006 -0.00006 2.11465 A27 2.09785 -0.00004 0.00000 -0.00087 -0.00087 2.09698 A28 2.05985 -0.00001 0.00000 -0.00139 -0.00139 2.05846 A29 2.11434 -0.00008 0.00000 0.00025 0.00025 2.11459 A30 2.09623 0.00008 0.00000 0.00078 0.00078 2.09701 A31 1.52440 -0.00005 0.00000 0.00837 0.00839 1.53279 A32 1.87834 -0.00001 0.00000 0.00249 0.00248 1.88082 A33 1.79175 -0.00003 0.00000 -0.00058 -0.00057 1.79118 A34 2.30454 0.00005 0.00000 -0.00300 -0.00305 2.30149 A35 1.94250 0.00001 0.00000 -0.00163 -0.00165 1.94085 A36 1.90730 -0.00002 0.00000 -0.00139 -0.00139 1.90591 A37 1.88326 0.00008 0.00000 -0.00231 -0.00232 1.88093 A38 1.54027 0.00000 0.00000 -0.00778 -0.00776 1.53252 A39 1.79236 -0.00021 0.00000 -0.00143 -0.00142 1.79094 A40 2.29813 -0.00007 0.00000 0.00314 0.00309 2.30123 A41 1.90472 0.00012 0.00000 0.00141 0.00140 1.90613 A42 1.93888 0.00000 0.00000 0.00226 0.00223 1.94111 A43 1.86182 -0.00002 0.00000 -0.00002 -0.00003 1.86179 A44 1.88861 0.00002 0.00000 -0.00008 -0.00008 1.88853 A45 1.89830 -0.00002 0.00000 -0.00046 -0.00046 1.89784 A46 1.88852 -0.00002 0.00000 0.00011 0.00011 1.88863 A47 1.89721 0.00004 0.00000 0.00063 0.00064 1.89785 A48 2.02299 0.00000 0.00000 -0.00017 -0.00017 2.02283 A49 1.87484 -0.00011 0.00000 -0.00035 -0.00035 1.87449 A50 1.87422 0.00003 0.00000 0.00026 0.00026 1.87448 D1 -0.59778 0.00010 0.00000 0.01075 0.01075 -0.58703 D2 2.95902 -0.00003 0.00000 0.00040 0.00039 2.95941 D3 1.16957 0.00000 0.00000 0.00337 0.00336 1.17293 D4 1.51589 0.00011 0.00000 0.01206 0.01207 1.52796 D5 -1.21050 -0.00002 0.00000 0.00172 0.00171 -1.20879 D6 -2.99995 0.00001 0.00000 0.00469 0.00468 -2.99527 D7 -2.76226 0.00012 0.00000 0.01230 0.01231 -2.74995 D8 0.79454 -0.00002 0.00000 0.00195 0.00194 0.79648 D9 -0.99490 0.00002 0.00000 0.00492 0.00492 -0.98999 D10 0.01376 0.00000 0.00000 -0.01334 -0.01334 0.00042 D11 2.11379 0.00002 0.00000 -0.01432 -0.01432 2.09947 D12 -2.14261 0.00003 0.00000 -0.01303 -0.01303 -2.15564 D13 -2.08301 -0.00001 0.00000 -0.01521 -0.01521 -2.09822 D14 0.01702 0.00000 0.00000 -0.01619 -0.01619 0.00082 D15 2.04380 0.00002 0.00000 -0.01491 -0.01491 2.02890 D16 2.17195 -0.00005 0.00000 -0.01516 -0.01516 2.15679 D17 -2.01121 -0.00004 0.00000 -0.01614 -0.01614 -2.02735 D18 0.01558 -0.00003 0.00000 -0.01485 -0.01485 0.00073 D19 0.61957 0.00003 0.00000 -0.00376 -0.00377 0.61579 D20 -2.69333 -0.00006 0.00000 -0.00545 -0.00546 -2.69879 D21 -2.96234 0.00015 0.00000 0.00788 0.00786 -2.95448 D22 0.00794 0.00006 0.00000 0.00619 0.00618 0.01412 D23 -1.16481 0.00005 0.00000 0.00472 0.00472 -1.16009 D24 1.80548 -0.00004 0.00000 0.00304 0.00304 1.80852 D25 -1.09963 -0.00016 0.00000 -0.00332 -0.00332 -1.10295 D26 2.85241 -0.00010 0.00000 -0.00287 -0.00288 2.84953 D27 0.91105 -0.00009 0.00000 -0.00333 -0.00333 0.90772 D28 1.01850 -0.00006 0.00000 -0.00156 -0.00155 1.01694 D29 -1.31265 0.00000 0.00000 -0.00110 -0.00111 -1.31376 D30 3.02918 0.00001 0.00000 -0.00156 -0.00156 3.02762 D31 -3.13153 -0.00008 0.00000 -0.00349 -0.00349 -3.13502 D32 0.82050 -0.00002 0.00000 -0.00303 -0.00304 0.81746 D33 -1.12085 -0.00001 0.00000 -0.00349 -0.00349 -1.12435 D34 0.57553 0.00001 0.00000 0.01092 0.01092 0.58645 D35 -1.54001 -0.00001 0.00000 0.01116 0.01116 -1.52885 D36 2.73826 -0.00002 0.00000 0.01094 0.01094 2.74920 D37 -2.96427 0.00010 0.00000 0.00366 0.00366 -2.96060 D38 1.20338 0.00007 0.00000 0.00391 0.00391 1.20729 D39 -0.80154 0.00007 0.00000 0.00369 0.00369 -0.79785 D40 -1.17719 -0.00002 0.00000 0.00337 0.00337 -1.17382 D41 2.99045 -0.00004 0.00000 0.00361 0.00362 2.99407 D42 0.98553 -0.00005 0.00000 0.00339 0.00340 0.98893 D43 -0.61215 0.00013 0.00000 -0.00390 -0.00389 -0.61604 D44 2.70026 0.00017 0.00000 -0.00156 -0.00155 2.69871 D45 2.95129 -0.00002 0.00000 0.00366 0.00367 2.95497 D46 -0.01948 0.00001 0.00000 0.00601 0.00601 -0.01347 D47 1.15504 -0.00002 0.00000 0.00490 0.00491 1.15995 D48 -1.81573 0.00001 0.00000 0.00725 0.00725 -1.80849 D49 -2.84708 -0.00004 0.00000 -0.00210 -0.00208 -2.84916 D50 1.10570 -0.00007 0.00000 -0.00275 -0.00275 1.10295 D51 -0.90563 -0.00003 0.00000 -0.00192 -0.00191 -0.90754 D52 1.31582 -0.00005 0.00000 -0.00168 -0.00167 1.31415 D53 -1.01458 -0.00008 0.00000 -0.00233 -0.00234 -1.01692 D54 -3.02591 -0.00005 0.00000 -0.00150 -0.00150 -3.02742 D55 -0.81599 0.00004 0.00000 -0.00132 -0.00131 -0.81730 D56 3.13680 0.00001 0.00000 -0.00198 -0.00198 3.13481 D57 1.12547 0.00005 0.00000 -0.00114 -0.00114 1.12432 D58 -0.00133 0.00002 0.00000 0.00168 0.00168 0.00035 D59 2.97128 -0.00003 0.00000 -0.00069 -0.00068 2.97060 D60 -2.97334 0.00009 0.00000 0.00327 0.00326 -2.97007 D61 -0.00073 0.00004 0.00000 0.00090 0.00090 0.00018 D62 -0.00111 -0.00013 0.00000 0.00115 0.00115 0.00004 D63 1.81681 -0.00008 0.00000 -0.01069 -0.01071 1.80610 D64 -1.93644 0.00002 0.00000 0.00328 0.00328 -1.93315 D65 -1.79461 -0.00008 0.00000 -0.01185 -0.01184 -1.80644 D66 0.02331 -0.00003 0.00000 -0.02369 -0.02369 -0.00038 D67 2.55325 0.00007 0.00000 -0.00972 -0.00970 2.54355 D68 1.93231 -0.00017 0.00000 0.00105 0.00105 1.93336 D69 -2.53296 -0.00013 0.00000 -0.01078 -0.01080 -2.54376 D70 -0.00302 -0.00002 0.00000 0.00318 0.00319 0.00017 D71 1.95752 -0.00002 0.00000 -0.00162 -0.00163 1.95589 D72 -2.71832 -0.00008 0.00000 0.00696 0.00697 -2.71135 D73 -0.03274 0.00001 0.00000 -0.00361 -0.00361 -0.03634 D74 -1.95753 -0.00001 0.00000 0.00127 0.00128 -1.95625 D75 0.03756 0.00003 0.00000 -0.00147 -0.00148 0.03608 D76 2.70149 0.00007 0.00000 0.00983 0.00983 2.71131 D77 -0.05651 -0.00002 0.00000 -0.00073 -0.00073 -0.05724 D78 -2.08496 0.00000 0.00000 -0.00080 -0.00080 -2.08576 D79 1.98696 0.00000 0.00000 -0.00023 -0.00023 1.98673 D80 0.05470 0.00001 0.00000 0.00264 0.00264 0.05734 D81 2.08321 0.00001 0.00000 0.00258 0.00258 2.08579 D82 -1.98950 0.00002 0.00000 0.00287 0.00287 -1.98664 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.019594 0.001800 NO RMS Displacement 0.004992 0.001200 NO Predicted change in Energy=-8.437530D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492719 -0.821077 1.334890 2 6 0 -0.941712 -1.404481 0.019532 3 6 0 -0.870722 1.304042 -0.002542 4 6 0 -0.452025 0.719302 1.322245 5 1 0 -1.196381 -1.167879 2.120395 6 1 0 0.497295 -1.235008 1.613231 7 1 0 -1.135368 1.115684 2.102175 8 1 0 0.558812 1.084880 1.593467 9 6 0 -1.878906 -0.734506 -0.759170 10 6 0 -1.842235 0.671361 -0.770482 11 1 0 -0.687041 2.372762 -0.108784 12 1 0 -0.813755 -2.482821 -0.069765 13 6 0 0.797549 0.596798 -1.149124 14 1 0 0.531819 1.314337 -1.902067 15 6 0 0.761017 -0.803491 -1.137774 16 1 0 0.457592 -1.518030 -1.879132 17 6 0 2.554319 -0.139319 0.155931 18 8 0 1.842450 -1.290408 -0.371046 19 8 0 1.903581 1.038789 -0.389939 20 1 0 3.584281 -0.169490 -0.223909 21 1 0 2.446277 -0.127619 1.248107 22 1 0 -2.445875 1.226712 -1.481217 23 1 0 -2.510862 -1.268970 -1.461262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507355 0.000000 3 C 2.539241 2.709544 0.000000 4 C 1.540969 2.539155 1.507412 0.000000 5 H 1.110149 2.129428 3.274647 2.180037 0.000000 6 H 1.108576 2.153912 3.305899 2.192079 1.769255 7 H 2.180084 3.275078 2.129636 1.110120 2.284450 8 H 2.192088 3.305414 2.153798 1.108603 2.904011 9 C 2.512786 1.390531 2.396790 2.912360 2.990911 10 C 2.912242 2.396703 1.390631 2.512865 3.486704 11 H 3.510351 3.787992 1.089581 2.199320 4.214832 12 H 2.199434 1.089571 3.787888 3.510290 2.583075 13 C 3.137752 2.897569 2.144288 2.772022 4.216586 14 H 4.010930 3.640853 2.361233 3.423187 5.032721 15 C 2.772405 2.144722 2.897071 3.137206 3.818358 16 H 3.423269 2.361328 3.640068 4.010221 4.342171 17 C 3.337541 3.720413 3.720122 3.337008 4.357156 18 O 2.929761 2.813738 3.772038 3.488665 3.931512 19 O 3.489469 3.772656 2.813751 2.929595 4.558611 20 H 4.413202 4.697774 4.697590 4.412744 5.417313 21 H 3.020946 3.823381 3.823122 3.020418 3.887414 22 H 3.992332 3.382002 2.161843 3.477399 4.501879 23 H 3.477351 2.161792 3.382057 3.992486 3.816588 6 7 8 9 10 6 H 0.000000 7 H 2.903516 0.000000 8 H 2.320787 1.769174 0.000000 9 C 3.394867 3.487599 3.845457 0.000000 10 C 3.845742 2.991528 3.394743 1.406391 0.000000 11 H 4.169411 2.582553 2.471528 3.390967 2.160343 12 H 2.471510 4.215447 4.168785 2.160192 3.390817 13 C 3.328103 3.817899 2.795894 3.014606 2.667844 14 H 4.342542 4.341996 3.503161 3.363862 2.707404 15 C 2.797103 4.216251 3.326636 2.667826 3.014468 16 H 3.504037 5.032372 4.341005 2.706926 3.363293 17 C 2.748746 4.356224 2.747220 4.565648 4.565647 18 O 2.397887 4.557795 3.339016 3.782612 4.193446 19 O 3.340731 3.930872 2.396753 4.193819 3.782983 20 H 3.746985 5.416404 3.745633 5.518348 5.518410 21 H 2.271158 3.886311 2.269791 4.806733 4.806705 22 H 4.929292 3.817127 4.301388 2.165452 1.085330 23 H 4.301472 4.502959 4.928983 1.085335 2.165438 11 12 13 14 15 11 H 0.000000 12 H 4.857393 0.000000 13 C 2.537787 3.639419 0.000000 14 H 2.412830 4.425643 1.073498 0.000000 15 C 3.639268 2.537854 1.400812 2.263155 0.000000 16 H 4.425220 2.412666 2.262958 2.833432 1.073426 17 C 4.109384 4.109363 2.308955 3.230941 2.308837 18 O 4.459363 2.927122 2.293201 3.293399 1.412253 19 O 2.927432 4.459615 1.412453 2.060144 2.293187 20 H 4.971971 4.971718 3.034649 3.786223 3.034457 21 H 4.232109 4.232207 2.998299 3.958281 2.998222 22 H 2.508086 4.291463 3.320674 3.008563 3.811015 23 H 4.291588 2.507962 3.811051 4.015681 3.320618 16 17 18 19 20 16 H 0.000000 17 C 3.230880 0.000000 18 O 2.060088 1.452402 0.000000 19 O 3.293312 1.452367 2.330076 0.000000 20 H 3.786093 1.098186 2.076556 2.076597 0.000000 21 H 3.958249 1.097569 2.082869 2.082840 1.861085 22 H 4.015229 5.435828 5.094910 4.488204 6.316089 23 H 3.008050 5.435760 4.487800 5.095174 6.315906 21 22 23 21 H 0.000000 22 H 5.763382 0.000000 23 H 5.763384 2.496608 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 0.703147 0.771002 1.434187 2 6 0 1.094426 1.354715 0.100658 3 6 0 1.093762 -1.354829 0.101517 4 6 0 0.702445 -0.769966 1.434595 5 1 0 1.422228 1.142573 2.193981 6 1 0 -0.287971 1.161446 1.741073 7 1 0 1.420520 -1.141876 2.195134 8 1 0 -0.289280 -1.159341 1.740976 9 6 0 2.023485 0.702720 -0.702667 10 6 0 2.023321 -0.703671 -0.702080 11 1 0 0.934846 -2.428814 0.009386 12 1 0 0.935468 2.428578 0.007310 13 6 0 -0.628264 -0.700827 -0.996153 14 1 0 -0.368026 -1.417571 -1.751767 15 6 0 -0.628092 0.699985 -0.996655 16 1 0 -0.367346 1.415861 -1.752814 17 6 0 -2.361107 0.000472 0.359099 18 8 0 -1.696852 1.165147 -0.199263 19 8 0 -1.697504 -1.164929 -0.198431 20 1 0 -3.403121 0.000698 0.012374 21 1 0 -2.217942 0.000816 1.447291 22 1 0 2.618279 -1.249164 -1.427616 23 1 0 2.618455 1.247444 -1.428778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000573 1.0979405 1.0232966 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3731556636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007402 0.000439 0.001590 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543290022057E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9999 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 -0.000009964 0.000025473 0.000033480 2 6 -0.000011756 -0.000086439 0.000011476 3 6 -0.000079181 0.000038373 0.000030937 4 6 0.000021077 -0.000009934 0.000017201 5 1 0.000009447 -0.000002926 0.000007692 6 1 0.000002915 -0.000000929 -0.000003573 7 1 -0.000005275 0.000000210 -0.000003549 8 1 -0.000000100 -0.000001408 0.000010807 9 6 -0.000074954 0.000080793 -0.000017496 10 6 -0.000015532 -0.000022435 0.000002251 11 1 0.000029872 0.000002948 -0.000018840 12 1 0.000026454 -0.000014364 0.000008862 13 6 0.000038802 0.000035708 -0.000007833 14 1 0.000013897 -0.000038373 0.000016692 15 6 -0.000023281 0.000018785 -0.000060658 16 1 0.000008836 -0.000000777 -0.000003378 17 6 0.000006246 -0.000000197 0.000000877 18 8 0.000058023 -0.000007325 0.000022967 19 8 -0.000009515 -0.000017101 -0.000017713 20 1 -0.000001606 0.000004181 -0.000003302 21 1 0.000002951 -0.000002786 0.000001437 22 1 0.000007095 -0.000000484 -0.000013586 23 1 0.000005551 -0.000000993 -0.000014754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086439 RMS 0.000026811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089043 RMS 0.000013766 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 13 14 16 17 18 19 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10713 0.00045 0.00303 0.00413 0.00441 Eigenvalues --- 0.00986 0.01389 0.01435 0.01684 0.02110 Eigenvalues --- 0.02373 0.02669 0.02750 0.02946 0.03036 Eigenvalues --- 0.03184 0.03231 0.03537 0.03832 0.03878 Eigenvalues --- 0.04152 0.04413 0.05261 0.05724 0.05926 Eigenvalues --- 0.06099 0.06310 0.06479 0.06653 0.07202 Eigenvalues --- 0.07825 0.08613 0.08800 0.08920 0.09031 Eigenvalues --- 0.09356 0.09504 0.11054 0.14161 0.19517 Eigenvalues --- 0.22157 0.22593 0.23625 0.23967 0.25077 Eigenvalues --- 0.25119 0.25224 0.25252 0.25402 0.25860 Eigenvalues --- 0.26178 0.27125 0.27612 0.28686 0.29776 Eigenvalues --- 0.29913 0.30248 0.31720 0.33487 0.37446 Eigenvalues --- 0.43550 0.47897 0.51384 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R9 1 0.60908 0.59162 0.15130 -0.14007 -0.13451 R5 D67 D69 D63 D65 1 -0.12522 0.12227 -0.12062 -0.11026 0.10467 RFO step: Lambda0=2.092147090D-08 Lambda=-3.03137085D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091883 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84849 0.00004 0.00000 0.00026 0.00026 2.84875 R2 2.91201 0.00001 0.00000 -0.00003 -0.00003 2.91197 R3 2.09788 0.00000 0.00000 -0.00006 -0.00006 2.09781 R4 2.09490 0.00000 0.00000 0.00008 0.00008 2.09499 R5 2.62772 0.00009 0.00000 0.00013 0.00013 2.62785 R6 2.05899 0.00002 0.00000 -0.00007 -0.00007 2.05892 R7 4.05294 0.00006 0.00000 0.00297 0.00297 4.05591 R8 2.84860 0.00003 0.00000 -0.00001 -0.00001 2.84858 R9 2.62791 0.00002 0.00000 0.00040 0.00040 2.62832 R10 2.05901 0.00001 0.00000 0.00003 0.00003 2.05904 R11 4.05212 0.00005 0.00000 -0.00313 -0.00313 4.04898 R12 2.09782 0.00000 0.00000 0.00003 0.00003 2.09786 R13 2.09496 0.00000 0.00000 -0.00006 -0.00006 2.09490 R14 2.65769 -0.00002 0.00000 -0.00028 -0.00028 2.65741 R15 2.05099 0.00001 0.00000 0.00007 0.00007 2.05106 R16 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05096 R17 2.02862 -0.00004 0.00000 0.00000 0.00000 2.02862 R18 2.64715 0.00000 0.00000 0.00016 0.00016 2.64731 R19 2.66915 -0.00001 0.00000 0.00012 0.00012 2.66927 R20 2.02848 0.00000 0.00000 -0.00009 -0.00009 2.02839 R21 2.66877 0.00006 0.00000 0.00006 0.00006 2.66883 R22 2.74464 -0.00001 0.00000 0.00003 0.00003 2.74468 R23 2.74458 0.00000 0.00000 -0.00009 -0.00009 2.74448 R24 2.07527 0.00000 0.00000 0.00002 0.00002 2.07529 R25 2.07411 0.00000 0.00000 0.00000 0.00000 2.07410 A1 1.96882 0.00000 0.00000 0.00013 0.00013 1.96895 A2 1.88361 0.00000 0.00000 0.00027 0.00027 1.88387 A3 1.91834 0.00000 0.00000 -0.00033 -0.00033 1.91801 A4 1.91221 0.00000 0.00000 0.00012 0.00012 1.91233 A5 1.93021 0.00000 0.00000 -0.00007 -0.00007 1.93013 A6 1.84601 0.00000 0.00000 -0.00012 -0.00012 1.84589 A7 2.09781 -0.00002 0.00000 0.00004 0.00004 2.09784 A8 2.00378 0.00000 0.00000 -0.00013 -0.00013 2.00365 A9 1.69707 0.00001 0.00000 -0.00110 -0.00110 1.69597 A10 2.10610 0.00002 0.00000 0.00056 0.00056 2.10666 A11 1.66884 0.00000 0.00000 -0.00023 -0.00023 1.66861 A12 1.71113 -0.00001 0.00000 0.00019 0.00019 1.71132 A13 2.09773 0.00000 0.00000 -0.00049 -0.00049 2.09724 A14 2.00353 0.00000 0.00000 -0.00005 -0.00005 2.00348 A15 1.69702 0.00000 0.00000 0.00105 0.00105 1.69807 A16 2.10618 0.00000 0.00000 0.00015 0.00015 2.10633 A17 1.66914 0.00000 0.00000 0.00062 0.00062 1.66976 A18 1.71148 -0.00001 0.00000 -0.00074 -0.00074 1.71074 A19 1.96886 0.00000 0.00000 -0.00005 -0.00005 1.96881 A20 1.91230 0.00000 0.00000 -0.00002 -0.00002 1.91228 A21 1.93019 -0.00001 0.00000 -0.00005 -0.00005 1.93014 A22 1.88385 0.00000 0.00000 -0.00021 -0.00021 1.88364 A23 1.91809 0.00001 0.00000 0.00027 0.00027 1.91836 A24 1.84590 0.00000 0.00000 0.00007 0.00007 1.84596 A25 2.05846 0.00000 0.00000 0.00023 0.00023 2.05869 A26 2.11465 0.00000 0.00000 -0.00027 -0.00027 2.11437 A27 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A28 2.05846 0.00001 0.00000 -0.00010 -0.00010 2.05836 A29 2.11459 0.00000 0.00000 -0.00004 -0.00004 2.11455 A30 2.09701 -0.00001 0.00000 0.00007 0.00007 2.09708 A31 1.53279 0.00000 0.00000 0.00114 0.00114 1.53392 A32 1.88082 0.00001 0.00000 0.00061 0.00061 1.88143 A33 1.79118 0.00001 0.00000 0.00023 0.00023 1.79142 A34 2.30149 -0.00001 0.00000 -0.00092 -0.00092 2.30057 A35 1.94085 0.00000 0.00000 -0.00019 -0.00019 1.94067 A36 1.90591 0.00000 0.00000 -0.00004 -0.00004 1.90587 A37 1.88093 0.00000 0.00000 -0.00057 -0.00057 1.88037 A38 1.53252 0.00000 0.00000 -0.00088 -0.00088 1.53163 A39 1.79094 0.00002 0.00000 0.00064 0.00064 1.79158 A40 2.30123 0.00000 0.00000 0.00036 0.00036 2.30158 A41 1.90613 -0.00001 0.00000 -0.00005 -0.00005 1.90608 A42 1.94111 0.00000 0.00000 0.00027 0.00027 1.94138 A43 1.86179 -0.00001 0.00000 0.00002 0.00002 1.86181 A44 1.88853 0.00000 0.00000 -0.00003 -0.00003 1.88849 A45 1.89784 0.00000 0.00000 0.00000 0.00000 1.89785 A46 1.88863 0.00000 0.00000 -0.00006 -0.00006 1.88857 A47 1.89785 0.00001 0.00000 0.00008 0.00008 1.89792 A48 2.02283 0.00000 0.00000 -0.00001 -0.00001 2.02282 A49 1.87449 0.00000 0.00000 0.00004 0.00004 1.87454 A50 1.87448 0.00002 0.00000 0.00004 0.00004 1.87452 D1 -0.58703 0.00000 0.00000 0.00190 0.00190 -0.58513 D2 2.95941 -0.00001 0.00000 0.00058 0.00058 2.95999 D3 1.17293 0.00000 0.00000 0.00095 0.00095 1.17388 D4 1.52796 0.00001 0.00000 0.00232 0.00232 1.53027 D5 -1.20879 0.00000 0.00000 0.00101 0.00101 -1.20779 D6 -2.99527 0.00000 0.00000 0.00137 0.00137 -2.99390 D7 -2.74995 0.00000 0.00000 0.00215 0.00215 -2.74780 D8 0.79648 0.00000 0.00000 0.00084 0.00084 0.79732 D9 -0.98999 0.00000 0.00000 0.00120 0.00120 -0.98879 D10 0.00042 0.00000 0.00000 -0.00251 -0.00251 -0.00209 D11 2.09947 0.00000 0.00000 -0.00283 -0.00283 2.09664 D12 -2.15564 0.00000 0.00000 -0.00279 -0.00279 -2.15843 D13 -2.09822 0.00000 0.00000 -0.00302 -0.00302 -2.10125 D14 0.00082 -0.00001 0.00000 -0.00334 -0.00334 -0.00251 D15 2.02890 -0.00001 0.00000 -0.00330 -0.00330 2.02560 D16 2.15679 0.00000 0.00000 -0.00290 -0.00290 2.15389 D17 -2.02735 0.00000 0.00000 -0.00322 -0.00322 -2.03057 D18 0.00073 0.00000 0.00000 -0.00318 -0.00318 -0.00245 D19 0.61579 0.00000 0.00000 -0.00059 -0.00059 0.61520 D20 -2.69879 -0.00001 0.00000 -0.00084 -0.00084 -2.69962 D21 -2.95448 0.00001 0.00000 0.00062 0.00062 -2.95386 D22 0.01412 0.00000 0.00000 0.00038 0.00038 0.01450 D23 -1.16009 0.00000 0.00000 0.00084 0.00084 -1.15925 D24 1.80852 -0.00001 0.00000 0.00059 0.00059 1.80911 D25 -1.10295 0.00001 0.00000 -0.00024 -0.00024 -1.10320 D26 2.84953 0.00000 0.00000 -0.00013 -0.00013 2.84940 D27 0.90772 0.00000 0.00000 -0.00023 -0.00023 0.90748 D28 1.01694 -0.00001 0.00000 -0.00047 -0.00047 1.01648 D29 -1.31376 -0.00001 0.00000 -0.00035 -0.00035 -1.31411 D30 3.02762 -0.00001 0.00000 -0.00046 -0.00046 3.02716 D31 -3.13502 0.00001 0.00000 0.00010 0.00010 -3.13492 D32 0.81746 0.00001 0.00000 0.00021 0.00021 0.81767 D33 -1.12435 0.00000 0.00000 0.00011 0.00011 -1.12424 D34 0.58645 0.00000 0.00000 0.00226 0.00226 0.58870 D35 -1.52885 0.00000 0.00000 0.00246 0.00246 -1.52639 D36 2.74920 0.00000 0.00000 0.00235 0.00235 2.75155 D37 -2.96060 0.00001 0.00000 0.00131 0.00131 -2.95929 D38 1.20729 0.00001 0.00000 0.00152 0.00152 1.20880 D39 -0.79785 0.00001 0.00000 0.00141 0.00141 -0.79644 D40 -1.17382 0.00000 0.00000 0.00100 0.00100 -1.17282 D41 2.99407 0.00000 0.00000 0.00120 0.00120 2.99527 D42 0.98893 0.00000 0.00000 0.00109 0.00109 0.99003 D43 -0.61604 0.00000 0.00000 -0.00100 -0.00100 -0.61704 D44 2.69871 0.00001 0.00000 -0.00051 -0.00051 2.69820 D45 2.95497 -0.00001 0.00000 0.00006 0.00006 2.95502 D46 -0.01347 -0.00001 0.00000 0.00055 0.00055 -0.01292 D47 1.15995 0.00000 0.00000 0.00051 0.00051 1.16046 D48 -1.80849 0.00001 0.00000 0.00100 0.00100 -1.80749 D49 -2.84916 -0.00001 0.00000 -0.00070 -0.00070 -2.84986 D50 1.10295 0.00000 0.00000 -0.00032 -0.00032 1.10263 D51 -0.90754 0.00000 0.00000 -0.00062 -0.00062 -0.90817 D52 1.31415 -0.00001 0.00000 -0.00053 -0.00053 1.31362 D53 -1.01692 0.00000 0.00000 -0.00015 -0.00015 -1.01707 D54 -3.02742 -0.00001 0.00000 -0.00045 -0.00045 -3.02787 D55 -0.81730 0.00000 0.00000 -0.00067 -0.00067 -0.81797 D56 3.13481 0.00000 0.00000 -0.00029 -0.00029 3.13452 D57 1.12432 0.00000 0.00000 -0.00060 -0.00060 1.12373 D58 0.00035 -0.00001 0.00000 0.00011 0.00012 0.00047 D59 2.97060 -0.00001 0.00000 -0.00038 -0.00038 2.97022 D60 -2.97007 0.00001 0.00000 0.00038 0.00038 -2.96969 D61 0.00018 0.00000 0.00000 -0.00011 -0.00011 0.00006 D62 0.00004 0.00000 0.00000 0.00024 0.00024 0.00028 D63 1.80610 0.00000 0.00000 -0.00141 -0.00141 1.80469 D64 -1.93315 -0.00002 0.00000 -0.00019 -0.00019 -1.93335 D65 -1.80644 0.00000 0.00000 -0.00151 -0.00151 -1.80795 D66 -0.00038 0.00000 0.00000 -0.00316 -0.00316 -0.00354 D67 2.54355 -0.00001 0.00000 -0.00195 -0.00195 2.54160 D68 1.93336 0.00001 0.00000 0.00079 0.00079 1.93415 D69 -2.54376 0.00001 0.00000 -0.00086 -0.00086 -2.54462 D70 0.00017 0.00000 0.00000 0.00036 0.00036 0.00052 D71 1.95589 0.00001 0.00000 0.00061 0.00061 1.95650 D72 -2.71135 0.00001 0.00000 0.00191 0.00191 -2.70944 D73 -0.03634 0.00000 0.00000 -0.00017 -0.00017 -0.03652 D74 -1.95625 0.00000 0.00000 -0.00004 -0.00004 -1.95629 D75 0.03608 0.00000 0.00000 -0.00040 -0.00040 0.03569 D76 2.71131 -0.00001 0.00000 0.00061 0.00061 2.71193 D77 -0.05724 0.00000 0.00000 0.00028 0.00028 -0.05696 D78 -2.08576 0.00001 0.00000 0.00035 0.00035 -2.08541 D79 1.98673 0.00000 0.00000 0.00038 0.00038 1.98711 D80 0.05734 0.00000 0.00000 -0.00007 -0.00007 0.05727 D81 2.08579 0.00000 0.00000 -0.00012 -0.00012 2.08567 D82 -1.98664 0.00000 0.00000 -0.00012 -0.00012 -1.98676 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004280 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-1.411042D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492800 -0.821271 1.334911 2 6 0 -0.942983 -1.404907 0.019906 3 6 0 -0.869773 1.303691 -0.002938 4 6 0 -0.452734 0.719108 1.322435 5 1 0 -1.195038 -1.168588 2.121415 6 1 0 0.497853 -1.234791 1.611765 7 1 0 -1.137633 1.115134 2.101205 8 1 0 0.557470 1.085032 1.595415 9 6 0 -1.879667 -0.734227 -0.758923 10 6 0 -1.842037 0.671463 -0.770689 11 1 0 -0.685206 2.372257 -0.109329 12 1 0 -0.815125 -2.483236 -0.069187 13 6 0 0.797256 0.596943 -1.148532 14 1 0 0.532310 1.313863 -1.902343 15 6 0 0.761360 -0.803450 -1.137694 16 1 0 0.457361 -1.518080 -1.878656 17 6 0 2.554880 -0.138859 0.155628 18 8 0 1.843150 -1.290105 -0.371245 19 8 0 1.903513 1.039109 -0.389662 20 1 0 3.584650 -0.168588 -0.224792 21 1 0 2.447448 -0.127470 1.247866 22 1 0 -2.445021 1.227051 -1.481785 23 1 0 -2.511845 -1.268513 -1.461008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507492 0.000000 3 C 2.539175 2.709683 0.000000 4 C 1.540950 2.539363 1.507405 0.000000 5 H 1.110115 2.129722 3.275795 2.180087 0.000000 6 H 1.108620 2.153824 3.304777 2.192042 1.769182 7 H 2.180064 3.274186 2.129488 1.110137 2.284532 8 H 2.192013 3.306567 2.153966 1.108572 2.902888 9 C 2.512990 1.390598 2.396770 2.912107 2.992279 10 C 2.912430 2.396800 1.390845 2.512687 3.488360 11 H 3.510195 3.788155 1.089596 2.199294 4.215890 12 H 2.199434 1.089532 3.787900 3.510405 2.582899 13 C 3.137365 2.898462 2.142630 2.771836 4.216501 14 H 4.011167 3.641873 2.360864 3.423921 5.033579 15 C 2.772546 2.146293 2.896258 3.137585 3.818718 16 H 3.422771 2.361845 3.638954 4.010020 4.342019 17 C 3.338375 3.722411 3.719455 3.338157 4.357355 18 O 2.930432 2.815797 3.771389 3.489494 3.931756 19 O 3.489625 3.774056 2.812593 2.930116 4.558558 20 H 4.414098 4.699768 4.696670 4.413886 5.417573 21 H 3.022249 3.825539 3.823178 3.022137 3.887764 22 H 3.992564 3.382070 2.162005 3.477191 4.503842 23 H 3.477605 2.161722 3.382100 3.992259 3.818078 6 7 8 9 10 6 H 0.000000 7 H 2.904567 0.000000 8 H 2.320647 1.769209 0.000000 9 C 3.394602 3.485840 3.846070 0.000000 10 C 3.845123 2.990118 3.395162 1.406243 0.000000 11 H 4.168044 2.582927 2.471304 3.391011 2.160638 12 H 2.471462 4.214603 4.169827 2.160559 3.390985 13 C 3.326278 3.817473 2.797315 3.014917 2.667243 14 H 4.341172 4.342418 3.505326 3.364478 2.707553 15 C 2.795535 4.216350 3.328337 2.668948 3.014587 16 H 3.502132 5.031611 4.342279 2.707383 3.362873 17 C 2.748229 4.358029 2.749645 4.566845 4.565913 18 O 2.396917 4.558864 3.340958 3.784000 4.193794 19 O 3.339492 3.931764 2.398848 4.194464 3.782789 20 H 3.746738 5.418317 3.748138 5.519421 5.518389 21 H 2.271454 3.889094 2.272217 4.808251 4.807550 22 H 4.928612 3.815705 4.301660 2.165356 1.085323 23 H 4.301320 4.501066 4.929665 1.085373 2.165338 11 12 13 14 15 11 H 0.000000 12 H 4.857397 0.000000 13 C 2.535621 3.640366 0.000000 14 H 2.411938 4.426511 1.073500 0.000000 15 C 3.638022 2.539428 1.400895 2.262778 0.000000 16 H 4.423878 2.413489 2.263169 2.833033 1.073376 17 C 4.107805 4.111397 2.309000 3.230547 2.308913 18 O 4.458035 2.929374 2.293255 3.292903 1.412284 19 O 2.925293 4.461011 1.412515 2.060071 2.293271 20 H 4.970000 4.973915 3.034617 3.785316 3.034371 21 H 4.231328 4.234223 2.998438 3.958410 2.998456 22 H 2.508402 4.291646 3.319707 3.008140 3.810802 23 H 4.291719 2.508302 3.811525 4.016257 3.321850 16 17 18 19 20 16 H 0.000000 17 C 3.231123 0.000000 18 O 2.060261 1.452420 0.000000 19 O 3.293581 1.452318 2.330069 0.000000 20 H 3.786336 1.098194 2.076553 2.076520 0.000000 21 H 3.958457 1.097568 2.082886 2.082851 1.861086 22 H 4.014607 5.435609 5.094878 4.487517 6.315439 23 H 3.008803 5.437034 4.489325 5.095910 6.317066 21 22 23 21 H 0.000000 22 H 5.763851 0.000000 23 H 5.764943 2.496545 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 0.703601 0.772175 1.433466 2 6 0 1.096174 1.354912 0.099737 3 6 0 1.092304 -1.354767 0.102135 4 6 0 0.702984 -0.768775 1.435295 5 1 0 1.421472 1.144604 2.193935 6 1 0 -0.288027 1.162785 1.738648 7 1 0 1.422496 -1.139928 2.194870 8 1 0 -0.288157 -1.157856 1.743818 9 6 0 2.024439 0.701205 -0.703229 10 6 0 2.022797 -0.705036 -0.701907 11 1 0 0.932103 -2.428642 0.010782 12 1 0 0.937699 2.428749 0.005716 13 6 0 -0.628293 -0.701512 -0.994983 14 1 0 -0.369199 -1.418382 -1.750874 15 6 0 -0.628276 0.699381 -0.997133 16 1 0 -0.366751 1.414649 -1.753528 17 6 0 -2.361650 0.001178 0.358967 18 8 0 -1.697164 1.165308 -0.200304 19 8 0 -1.697864 -1.164759 -0.197097 20 1 0 -3.403507 0.001047 0.011744 21 1 0 -2.219010 0.002665 1.447226 22 1 0 2.616841 -1.251597 -1.427377 23 1 0 2.619772 1.244944 -1.429838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001365 1.0976724 1.0230352 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3581194326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000429 -0.000047 0.000163 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543287013016E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 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 -0.000010062 -0.000047905 -0.000034779 2 6 0.000069760 0.000069581 0.000071488 3 6 -0.000033691 -0.000005392 -0.000062038 4 6 0.000012865 -0.000034114 0.000038896 5 1 -0.000004848 0.000001863 -0.000005149 6 1 -0.000003808 0.000000252 0.000004049 7 1 0.000002048 -0.000001053 0.000006470 8 1 0.000005012 -0.000000454 -0.000006685 9 6 0.000007640 -0.000065502 -0.000003530 10 6 0.000052254 0.000057628 0.000009386 11 1 -0.000004999 0.000009585 -0.000016785 12 1 -0.000002535 0.000006859 -0.000017070 13 6 -0.000029525 0.000014359 0.000000403 14 1 0.000003984 -0.000001278 -0.000003029 15 6 -0.000023127 0.000002066 0.000022767 16 1 0.000018220 -0.000000398 0.000010406 17 6 -0.000004022 0.000003972 0.000003441 18 8 -0.000038916 -0.000003621 -0.000014649 19 8 -0.000006337 -0.000012432 -0.000001310 20 1 0.000000410 -0.000001043 0.000001123 21 1 -0.000002473 -0.000001842 -0.000002437 22 1 -0.000002779 0.000005061 0.000002124 23 1 -0.000005069 0.000003810 -0.000003092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071488 RMS 0.000024794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057267 RMS 0.000011875 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 13 14 16 17 18 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10599 0.00058 0.00308 0.00405 0.00446 Eigenvalues --- 0.00984 0.01370 0.01445 0.01667 0.02104 Eigenvalues --- 0.02379 0.02662 0.02699 0.02947 0.03038 Eigenvalues --- 0.03193 0.03250 0.03529 0.03839 0.03881 Eigenvalues --- 0.04147 0.04415 0.05299 0.05724 0.05929 Eigenvalues --- 0.06100 0.06309 0.06495 0.06668 0.07214 Eigenvalues --- 0.07826 0.08620 0.08809 0.08926 0.09034 Eigenvalues --- 0.09352 0.09510 0.11067 0.14170 0.19539 Eigenvalues --- 0.22203 0.22598 0.23626 0.23968 0.25078 Eigenvalues --- 0.25120 0.25224 0.25252 0.25402 0.25885 Eigenvalues --- 0.26186 0.27130 0.27631 0.28700 0.29792 Eigenvalues --- 0.29932 0.30304 0.31733 0.33490 0.37461 Eigenvalues --- 0.43676 0.47908 0.51413 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R9 1 0.60218 0.59875 0.15079 -0.13885 -0.13489 D67 R5 D69 D65 D63 1 0.12596 -0.12455 -0.11861 0.10787 -0.10689 RFO step: Lambda0=9.638631372D-09 Lambda=-2.66329935D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075377 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84875 -0.00006 0.00000 -0.00007 -0.00007 2.84868 R2 2.91197 0.00000 0.00000 0.00001 0.00001 2.91198 R3 2.09781 0.00000 0.00000 0.00003 0.00003 2.09784 R4 2.09499 0.00000 0.00000 -0.00005 -0.00005 2.09493 R5 2.62785 -0.00001 0.00000 0.00015 0.00015 2.62800 R6 2.05892 -0.00001 0.00000 0.00008 0.00008 2.05899 R7 4.05591 -0.00005 0.00000 -0.00355 -0.00355 4.05236 R8 2.84858 0.00006 0.00000 0.00005 0.00005 2.84863 R9 2.62832 -0.00006 0.00000 -0.00032 -0.00032 2.62800 R10 2.05904 0.00001 0.00000 -0.00005 -0.00005 2.05899 R11 4.04898 -0.00003 0.00000 0.00348 0.00348 4.05246 R12 2.09786 0.00000 0.00000 -0.00002 -0.00002 2.09783 R13 2.09490 0.00000 0.00000 0.00005 0.00005 2.09494 R14 2.65741 0.00004 0.00000 0.00011 0.00011 2.65753 R15 2.05106 0.00000 0.00000 -0.00005 -0.00005 2.05100 R16 2.05096 0.00000 0.00000 0.00004 0.00004 2.05101 R17 2.02862 0.00000 0.00000 -0.00013 -0.00013 2.02849 R18 2.64731 -0.00001 0.00000 -0.00002 -0.00002 2.64729 R19 2.66927 -0.00001 0.00000 -0.00029 -0.00029 2.66898 R20 2.02839 -0.00001 0.00000 0.00011 0.00011 2.02850 R21 2.66883 -0.00004 0.00000 0.00024 0.00024 2.66907 R22 2.74468 0.00000 0.00000 -0.00011 -0.00011 2.74457 R23 2.74448 0.00000 0.00000 0.00011 0.00011 2.74460 R24 2.07529 0.00000 0.00000 0.00000 0.00000 2.07528 R25 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 1.96895 0.00000 0.00000 -0.00007 -0.00007 1.96888 A2 1.88387 0.00000 0.00000 -0.00015 -0.00015 1.88372 A3 1.91801 0.00000 0.00000 0.00017 0.00017 1.91819 A4 1.91233 0.00000 0.00000 -0.00005 -0.00005 1.91228 A5 1.93013 0.00000 0.00000 0.00003 0.00003 1.93016 A6 1.84589 0.00000 0.00000 0.00008 0.00008 1.84597 A7 2.09784 0.00002 0.00000 -0.00022 -0.00022 2.09762 A8 2.00365 -0.00001 0.00000 -0.00004 -0.00004 2.00361 A9 1.69597 0.00001 0.00000 0.00108 0.00108 1.69705 A10 2.10666 -0.00001 0.00000 -0.00025 -0.00025 2.10641 A11 1.66861 -0.00001 0.00000 0.00047 0.00047 1.66908 A12 1.71132 0.00000 0.00000 -0.00031 -0.00031 1.71101 A13 2.09724 0.00000 0.00000 0.00042 0.00042 2.09766 A14 2.00348 0.00001 0.00000 0.00015 0.00015 2.00363 A15 1.69807 -0.00001 0.00000 -0.00102 -0.00102 1.69706 A16 2.10633 -0.00001 0.00000 -0.00002 -0.00002 2.10631 A17 1.66976 0.00000 0.00000 -0.00066 -0.00066 1.66910 A18 1.71074 0.00000 0.00000 0.00035 0.00035 1.71109 A19 1.96881 0.00000 0.00000 0.00003 0.00003 1.96884 A20 1.91228 0.00000 0.00000 0.00004 0.00004 1.91232 A21 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A22 1.88364 0.00000 0.00000 0.00014 0.00014 1.88378 A23 1.91836 0.00000 0.00000 -0.00018 -0.00018 1.91819 A24 1.84596 0.00000 0.00000 -0.00004 -0.00004 1.84593 A25 2.05869 0.00000 0.00000 -0.00020 -0.00020 2.05849 A26 2.11437 0.00001 0.00000 0.00013 0.00013 2.11451 A27 2.09698 -0.00001 0.00000 0.00004 0.00004 2.09703 A28 2.05836 -0.00001 0.00000 0.00014 0.00014 2.05850 A29 2.11455 0.00000 0.00000 -0.00003 -0.00003 2.11451 A30 2.09708 0.00001 0.00000 -0.00007 -0.00007 2.09701 A31 1.53392 0.00000 0.00000 -0.00118 -0.00118 1.53274 A32 1.88143 0.00000 0.00000 -0.00059 -0.00059 1.88083 A33 1.79142 0.00000 0.00000 -0.00014 -0.00014 1.79128 A34 2.30057 0.00000 0.00000 0.00063 0.00063 2.30120 A35 1.94067 0.00000 0.00000 0.00035 0.00034 1.94101 A36 1.90587 -0.00001 0.00000 0.00015 0.00015 1.90601 A37 1.88037 0.00001 0.00000 0.00058 0.00058 1.88094 A38 1.53163 0.00001 0.00000 0.00127 0.00127 1.53291 A39 1.79158 -0.00003 0.00000 -0.00020 -0.00020 1.79137 A40 2.30158 0.00000 0.00000 -0.00049 -0.00049 2.30109 A41 1.90608 0.00001 0.00000 -0.00014 -0.00014 1.90594 A42 1.94138 -0.00001 0.00000 -0.00038 -0.00038 1.94099 A43 1.86181 0.00000 0.00000 -0.00001 -0.00001 1.86181 A44 1.88849 0.00000 0.00000 0.00005 0.00005 1.88855 A45 1.89785 0.00000 0.00000 0.00004 0.00004 1.89789 A46 1.88857 0.00000 0.00000 -0.00004 -0.00004 1.88853 A47 1.89792 0.00000 0.00000 -0.00005 -0.00005 1.89787 A48 2.02282 0.00000 0.00000 0.00000 0.00000 2.02282 A49 1.87454 0.00000 0.00000 -0.00001 -0.00001 1.87453 A50 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 D1 -0.58513 0.00000 0.00000 -0.00178 -0.00178 -0.58691 D2 2.95999 0.00000 0.00000 -0.00043 -0.00043 2.95957 D3 1.17388 0.00000 0.00000 -0.00061 -0.00061 1.17327 D4 1.53027 0.00000 0.00000 -0.00199 -0.00199 1.52828 D5 -1.20779 0.00000 0.00000 -0.00064 -0.00064 -1.20843 D6 -2.99390 0.00000 0.00000 -0.00083 -0.00083 -2.99472 D7 -2.74780 0.00000 0.00000 -0.00189 -0.00189 -2.74970 D8 0.79732 0.00000 0.00000 -0.00054 -0.00054 0.79678 D9 -0.98879 0.00000 0.00000 -0.00073 -0.00073 -0.98952 D10 -0.00209 0.00000 0.00000 0.00221 0.00221 0.00012 D11 2.09664 0.00000 0.00000 0.00244 0.00244 2.09908 D12 -2.15843 0.00000 0.00000 0.00242 0.00242 -2.15601 D13 -2.10125 0.00000 0.00000 0.00248 0.00248 -2.09876 D14 -0.00251 0.00000 0.00000 0.00271 0.00271 0.00020 D15 2.02560 0.00000 0.00000 0.00269 0.00269 2.02829 D16 2.15389 0.00000 0.00000 0.00240 0.00240 2.15629 D17 -2.03057 0.00000 0.00000 0.00263 0.00263 -2.02793 D18 -0.00245 0.00000 0.00000 0.00261 0.00261 0.00016 D19 0.61520 0.00001 0.00000 0.00078 0.00077 0.61597 D20 -2.69962 0.00001 0.00000 0.00064 0.00064 -2.69898 D21 -2.95386 0.00001 0.00000 -0.00061 -0.00061 -2.95447 D22 0.01450 0.00001 0.00000 -0.00074 -0.00074 0.01377 D23 -1.15925 -0.00001 0.00000 -0.00074 -0.00074 -1.15999 D24 1.80911 -0.00001 0.00000 -0.00087 -0.00087 1.80824 D25 -1.10320 -0.00001 0.00000 0.00023 0.00023 -1.10297 D26 2.84940 -0.00001 0.00000 0.00010 0.00010 2.84950 D27 0.90748 0.00000 0.00000 0.00021 0.00021 0.90770 D28 1.01648 0.00001 0.00000 0.00031 0.00031 1.01679 D29 -1.31411 0.00001 0.00000 0.00018 0.00018 -1.31393 D30 3.02716 0.00002 0.00000 0.00029 0.00029 3.02745 D31 -3.13492 -0.00001 0.00000 0.00010 0.00010 -3.13482 D32 0.81767 -0.00001 0.00000 -0.00003 -0.00003 0.81764 D33 -1.12424 0.00000 0.00000 0.00008 0.00008 -1.12416 D34 0.58870 0.00000 0.00000 -0.00192 -0.00192 0.58678 D35 -1.52639 0.00000 0.00000 -0.00209 -0.00209 -1.52848 D36 2.75155 -0.00001 0.00000 -0.00203 -0.00203 2.74952 D37 -2.95929 0.00000 0.00000 -0.00053 -0.00053 -2.95982 D38 1.20880 0.00000 0.00000 -0.00070 -0.00070 1.20810 D39 -0.79644 0.00000 0.00000 -0.00064 -0.00064 -0.79709 D40 -1.17282 0.00000 0.00000 -0.00061 -0.00061 -1.17343 D41 2.99527 0.00000 0.00000 -0.00078 -0.00078 2.99449 D42 0.99003 0.00000 0.00000 -0.00072 -0.00072 0.98930 D43 -0.61704 0.00001 0.00000 0.00094 0.00094 -0.61611 D44 2.69820 0.00001 0.00000 0.00075 0.00075 2.69895 D45 2.95502 0.00000 0.00000 -0.00058 -0.00058 2.95444 D46 -0.01292 0.00000 0.00000 -0.00077 -0.00077 -0.01369 D47 1.16046 0.00000 0.00000 -0.00058 -0.00058 1.15988 D48 -1.80749 0.00000 0.00000 -0.00076 -0.00076 -1.80825 D49 -2.84986 -0.00001 0.00000 0.00030 0.00030 -2.84956 D50 1.10263 -0.00001 0.00000 0.00025 0.00025 1.10288 D51 -0.90817 0.00000 0.00000 0.00038 0.00038 -0.90778 D52 1.31362 0.00000 0.00000 0.00021 0.00021 1.31383 D53 -1.01707 -0.00001 0.00000 0.00016 0.00016 -1.01691 D54 -3.02787 0.00000 0.00000 0.00029 0.00029 -3.02758 D55 -0.81797 0.00000 0.00000 0.00031 0.00031 -0.81766 D56 3.13452 0.00000 0.00000 0.00026 0.00026 3.13478 D57 1.12373 0.00001 0.00000 0.00039 0.00039 1.12411 D58 0.00047 0.00000 0.00000 -0.00036 -0.00036 0.00011 D59 2.97022 0.00001 0.00000 -0.00017 -0.00017 2.97005 D60 -2.96969 0.00000 0.00000 -0.00024 -0.00024 -2.96992 D61 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00002 D62 0.00028 -0.00001 0.00000 -0.00020 -0.00020 0.00008 D63 1.80469 0.00001 0.00000 0.00196 0.00196 1.80665 D64 -1.93335 0.00001 0.00000 -0.00018 -0.00018 -1.93353 D65 -1.80795 -0.00002 0.00000 0.00176 0.00176 -1.80619 D66 -0.00354 0.00000 0.00000 0.00391 0.00391 0.00037 D67 2.54160 0.00000 0.00000 0.00178 0.00178 2.54338 D68 1.93415 -0.00002 0.00000 -0.00058 -0.00058 1.93357 D69 -2.54462 0.00000 0.00000 0.00158 0.00158 -2.54305 D70 0.00052 0.00000 0.00000 -0.00056 -0.00056 -0.00004 D71 1.95650 -0.00001 0.00000 -0.00026 -0.00026 1.95624 D72 -2.70944 0.00000 0.00000 -0.00153 -0.00153 -2.71097 D73 -0.03652 0.00000 0.00000 0.00041 0.00041 -0.03610 D74 -1.95629 0.00000 0.00000 -0.00002 -0.00002 -1.95631 D75 0.03569 0.00000 0.00000 0.00048 0.00048 0.03617 D76 2.71193 0.00000 0.00000 -0.00125 -0.00125 2.71068 D77 -0.05696 0.00000 0.00000 -0.00022 -0.00022 -0.05718 D78 -2.08541 0.00000 0.00000 -0.00020 -0.00020 -2.08561 D79 1.98711 0.00000 0.00000 -0.00027 -0.00027 1.98685 D80 0.05727 0.00000 0.00000 -0.00011 -0.00011 0.05716 D81 2.08567 0.00000 0.00000 -0.00007 -0.00007 2.08559 D82 -1.98676 0.00000 0.00000 -0.00013 -0.00013 -1.98689 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002869 0.001800 NO RMS Displacement 0.000754 0.001200 YES Predicted change in Energy=-1.283314D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492822 -0.821001 1.334906 2 6 0 -0.941763 -1.404449 0.019435 3 6 0 -0.870870 1.304165 -0.002410 4 6 0 -0.452417 0.719373 1.322453 5 1 0 -1.196185 -1.168106 2.120519 6 1 0 0.497365 -1.234742 1.612979 7 1 0 -1.136115 1.115556 2.102180 8 1 0 0.558270 1.085057 1.594066 9 6 0 -1.879124 -0.734287 -0.759166 10 6 0 -1.842374 0.671490 -0.770447 11 1 0 -0.686715 2.372766 -0.108888 12 1 0 -0.813658 -2.482786 -0.069706 13 6 0 0.797561 0.596641 -1.148930 14 1 0 0.531733 1.313900 -1.902008 15 6 0 0.760904 -0.803719 -1.137527 16 1 0 0.457846 -1.518172 -1.879131 17 6 0 2.554626 -0.139375 0.155734 18 8 0 1.842723 -1.290517 -0.370975 19 8 0 1.903599 1.038674 -0.389945 20 1 0 3.584453 -0.169381 -0.224507 21 1 0 2.447012 -0.127654 1.247949 22 1 0 -2.445719 1.226886 -1.481422 23 1 0 -2.510941 -1.268752 -1.461396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507456 0.000000 3 C 2.539225 2.709629 0.000000 4 C 1.540954 2.539278 1.507430 0.000000 5 H 1.110130 2.129587 3.274871 2.180063 0.000000 6 H 1.108592 2.153896 3.305691 2.192044 1.769222 7 H 2.180089 3.275061 2.129607 1.110125 2.284526 8 H 2.192034 3.305631 2.153877 1.108597 2.903791 9 C 2.512865 1.390677 2.396777 2.912346 2.991186 10 C 2.912273 2.396776 1.390676 2.512868 3.487027 11 H 3.510311 3.787990 1.089569 2.199396 4.215162 12 H 2.199409 1.089573 3.787981 3.510331 2.582982 13 C 3.137553 2.897358 2.144472 2.772228 4.216474 14 H 4.010627 3.640405 2.361326 3.423326 5.032571 15 C 2.772193 2.144414 2.897300 3.137429 3.818094 16 H 3.423427 2.361438 3.640488 4.010652 4.342299 17 C 3.337964 3.720715 3.720596 3.337812 4.357436 18 O 2.930059 2.814029 3.772505 3.489273 3.931601 19 O 3.489461 3.772602 2.813955 2.930029 4.558614 20 H 4.413678 4.698035 4.697932 4.413535 5.417665 21 H 3.021741 3.824036 3.823852 3.021539 3.888033 22 H 3.992412 3.382067 2.161851 3.477432 4.502366 23 H 3.477441 2.161850 3.382066 3.992490 3.816913 6 7 8 9 10 6 H 0.000000 7 H 2.903700 0.000000 8 H 2.320675 1.769194 0.000000 9 C 3.394882 3.487304 3.845595 0.000000 10 C 3.845623 2.991318 3.394857 1.406302 0.000000 11 H 4.169051 2.582897 2.471485 3.390941 2.160452 12 H 2.471401 4.215345 4.168912 2.160514 3.390981 13 C 3.327495 3.818127 2.796398 3.014618 2.667978 14 H 4.341876 4.342185 3.503656 3.363538 2.707306 15 C 2.796519 4.216397 3.327181 2.667907 3.014639 16 H 3.503816 5.032700 4.341657 2.707439 3.363750 17 C 2.748766 4.357186 2.748358 4.566081 4.566062 18 O 2.397743 4.558416 3.339844 3.783150 4.193923 19 O 3.340302 3.931470 2.397574 4.193889 3.783110 20 H 3.747194 5.417407 3.746813 5.518664 5.518656 21 H 2.271567 3.887683 2.271082 4.807491 4.807431 22 H 4.929165 3.817022 4.301476 2.165382 1.085345 23 H 4.301493 4.502682 4.929130 1.085344 2.165394 11 12 13 14 15 11 H 0.000000 12 H 4.857370 0.000000 13 C 2.537594 3.639179 0.000000 14 H 2.412694 4.425182 1.073430 0.000000 15 C 3.639197 2.537470 1.400886 2.263020 0.000000 16 H 4.425289 2.412721 2.262970 2.833128 1.073435 17 C 4.109400 4.109470 2.308927 3.230852 2.308964 18 O 4.459416 2.927222 2.293239 3.293288 1.412411 19 O 2.927203 4.459453 1.412364 2.060122 2.293260 20 H 4.971796 4.971840 3.034488 3.785925 3.034537 21 H 4.232417 4.232592 2.998387 3.958358 2.998420 22 H 2.508184 4.291646 3.320636 3.008270 3.811044 23 H 4.291589 2.508276 3.810972 4.015233 3.320560 16 17 18 19 20 16 H 0.000000 17 C 3.230827 0.000000 18 O 2.060156 1.452363 0.000000 19 O 3.293226 1.452377 2.330064 0.000000 20 H 3.785854 1.098193 2.076542 2.076544 0.000000 21 H 3.958403 1.097566 2.082866 2.082862 1.861085 22 H 4.015496 5.436028 5.095208 4.488131 6.316041 23 H 3.008390 5.436044 4.488193 5.095134 6.316038 21 22 23 21 H 0.000000 22 H 5.763945 0.000000 23 H 5.764023 2.496570 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 0.703182 0.770550 1.434383 2 6 0 1.094240 1.354813 0.100916 3 6 0 1.094107 -1.354816 0.101094 4 6 0 0.703017 -0.770404 1.434457 5 1 0 1.421942 1.142276 2.194378 6 1 0 -0.288156 1.160540 1.741193 7 1 0 1.421533 -1.142250 2.194616 8 1 0 -0.288466 -1.160135 1.741148 9 6 0 2.023532 0.703051 -0.702580 10 6 0 2.023509 -0.703251 -0.702433 11 1 0 0.934869 -2.428692 0.008390 12 1 0 0.934967 2.428677 0.008098 13 6 0 -0.628246 -0.700440 -0.996199 14 1 0 -0.367851 -1.416609 -1.752207 15 6 0 -0.628169 0.700446 -0.996182 16 1 0 -0.367947 1.416519 -1.752349 17 6 0 -2.361430 0.000022 0.359002 18 8 0 -1.697346 1.165043 -0.198739 19 8 0 -1.697381 -1.165021 -0.198773 20 1 0 -3.403336 0.000036 0.011930 21 1 0 -2.218631 -0.000009 1.447240 22 1 0 2.618212 -1.248462 -1.428413 23 1 0 2.618235 1.248108 -1.428675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000795 1.0977843 1.0231518 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3641083333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000599 0.000018 -0.000231 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543299937124E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9999 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 -0.000008968 -0.000008418 -0.000001533 2 6 0.000025189 0.000014992 0.000010362 3 6 -0.000000587 0.000000243 0.000008704 4 6 0.000004247 -0.000001040 0.000000198 5 1 0.000001660 -0.000000205 0.000001458 6 1 0.000000229 0.000000220 0.000000167 7 1 -0.000002027 -0.000001697 -0.000000204 8 1 -0.000000232 0.000001506 0.000001214 9 6 -0.000001270 -0.000010723 0.000001815 10 6 0.000006803 0.000002128 -0.000008145 11 1 0.000008347 0.000004524 -0.000007141 12 1 0.000000369 -0.000001118 -0.000008157 13 6 -0.000029560 -0.000000199 0.000008977 14 1 0.000010357 -0.000003894 -0.000003541 15 6 -0.000000429 0.000003484 0.000005656 16 1 0.000006615 0.000000545 0.000004560 17 6 0.000000765 0.000000399 -0.000000156 18 8 -0.000015719 0.000002066 -0.000009284 19 8 0.000000613 -0.000003140 -0.000002187 20 1 -0.000000054 -0.000000315 0.000000376 21 1 -0.000001095 -0.000000629 -0.000000460 22 1 -0.000002687 0.000000441 -0.000001259 23 1 -0.000002567 0.000000829 -0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029560 RMS 0.000006863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017018 RMS 0.000003090 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 13 14 16 17 18 19 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10717 0.00094 0.00212 0.00363 0.00447 Eigenvalues --- 0.00983 0.01351 0.01443 0.01597 0.02118 Eigenvalues --- 0.02442 0.02582 0.02662 0.02949 0.03043 Eigenvalues --- 0.03202 0.03270 0.03503 0.03880 0.03896 Eigenvalues --- 0.04141 0.04410 0.05362 0.05724 0.05943 Eigenvalues --- 0.06114 0.06310 0.06528 0.06691 0.07253 Eigenvalues --- 0.07837 0.08625 0.08836 0.08969 0.09035 Eigenvalues --- 0.09348 0.09495 0.11079 0.14185 0.19570 Eigenvalues --- 0.22229 0.22613 0.23625 0.23968 0.25080 Eigenvalues --- 0.25118 0.25224 0.25252 0.25399 0.25898 Eigenvalues --- 0.26196 0.27136 0.27658 0.28737 0.29800 Eigenvalues --- 0.29950 0.30331 0.31767 0.33498 0.37481 Eigenvalues --- 0.43817 0.47915 0.51467 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R18 R9 1 0.61368 0.58675 0.14939 -0.13831 -0.13315 D69 R5 D67 D63 D76 1 -0.12952 -0.12516 0.12408 -0.11790 0.10407 RFO step: Lambda0=2.629108764D-09 Lambda=-2.88126168D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023366 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84868 0.00000 0.00000 -0.00011 -0.00011 2.84857 R2 2.91198 0.00000 0.00000 0.00002 0.00002 2.91200 R3 2.09784 0.00000 0.00000 -0.00001 -0.00001 2.09783 R4 2.09493 0.00000 0.00000 0.00002 0.00002 2.09495 R5 2.62800 0.00000 0.00000 -0.00005 -0.00005 2.62795 R6 2.05899 0.00000 0.00000 0.00003 0.00003 2.05902 R7 4.05236 -0.00001 0.00000 -0.00005 -0.00005 4.05231 R8 2.84863 0.00000 0.00000 0.00003 0.00003 2.84866 R9 2.62800 0.00000 0.00000 -0.00008 -0.00008 2.62792 R10 2.05899 0.00001 0.00000 0.00001 0.00001 2.05899 R11 4.05246 -0.00001 0.00000 0.00022 0.00022 4.05268 R12 2.09783 0.00000 0.00000 0.00002 0.00002 2.09785 R13 2.09494 0.00000 0.00000 -0.00002 -0.00002 2.09493 R14 2.65753 0.00000 0.00000 0.00011 0.00011 2.65763 R15 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R16 2.05101 0.00000 0.00000 0.00001 0.00001 2.05101 R17 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R18 2.64729 -0.00001 0.00000 -0.00007 -0.00007 2.64722 R19 2.66898 0.00000 0.00000 0.00004 0.00004 2.66902 R20 2.02850 -0.00001 0.00000 -0.00002 -0.00002 2.02848 R21 2.66907 -0.00002 0.00000 -0.00007 -0.00007 2.66900 R22 2.74457 0.00000 0.00000 0.00003 0.00003 2.74460 R23 2.74460 0.00000 0.00000 -0.00001 -0.00001 2.74458 R24 2.07528 0.00000 0.00000 -0.00001 -0.00001 2.07528 R25 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 1.96888 0.00000 0.00000 -0.00007 -0.00007 1.96881 A2 1.88372 0.00000 0.00000 0.00008 0.00008 1.88380 A3 1.91819 0.00000 0.00000 0.00002 0.00002 1.91820 A4 1.91228 0.00000 0.00000 0.00003 0.00003 1.91231 A5 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93015 A6 1.84597 0.00000 0.00000 -0.00004 -0.00004 1.84592 A7 2.09762 0.00000 0.00000 0.00014 0.00014 2.09776 A8 2.00361 0.00000 0.00000 0.00006 0.00006 2.00367 A9 1.69705 0.00000 0.00000 0.00003 0.00003 1.69708 A10 2.10641 0.00000 0.00000 -0.00015 -0.00015 2.10627 A11 1.66908 0.00000 0.00000 -0.00003 -0.00003 1.66905 A12 1.71101 0.00000 0.00000 -0.00014 -0.00014 1.71087 A13 2.09766 0.00000 0.00000 -0.00002 -0.00002 2.09763 A14 2.00363 0.00000 0.00000 0.00003 0.00003 2.00366 A15 1.69706 0.00000 0.00000 0.00013 0.00013 1.69719 A16 2.10631 0.00000 0.00000 0.00012 0.00012 2.10644 A17 1.66910 0.00000 0.00000 -0.00017 -0.00017 1.66893 A18 1.71109 0.00000 0.00000 -0.00028 -0.00028 1.71081 A19 1.96884 0.00000 0.00000 0.00004 0.00004 1.96888 A20 1.91232 0.00000 0.00000 -0.00008 -0.00008 1.91224 A21 1.93014 0.00000 0.00000 0.00003 0.00003 1.93017 A22 1.88378 0.00000 0.00000 -0.00006 -0.00006 1.88372 A23 1.91819 0.00000 0.00000 0.00002 0.00002 1.91821 A24 1.84593 0.00000 0.00000 0.00005 0.00005 1.84597 A25 2.05849 0.00000 0.00000 -0.00002 -0.00002 2.05848 A26 2.11451 0.00000 0.00000 0.00006 0.00006 2.11457 A27 2.09703 0.00000 0.00000 -0.00006 -0.00006 2.09696 A28 2.05850 0.00000 0.00000 -0.00004 -0.00004 2.05846 A29 2.11451 0.00000 0.00000 0.00006 0.00006 2.11457 A30 2.09701 0.00000 0.00000 -0.00003 -0.00003 2.09698 A31 1.53274 0.00000 0.00000 0.00009 0.00009 1.53283 A32 1.88083 0.00000 0.00000 0.00005 0.00005 1.88088 A33 1.79128 0.00000 0.00000 -0.00007 -0.00007 1.79121 A34 2.30120 0.00000 0.00000 0.00000 0.00000 2.30120 A35 1.94101 0.00000 0.00000 -0.00003 -0.00003 1.94098 A36 1.90601 0.00000 0.00000 -0.00002 -0.00002 1.90600 A37 1.88094 0.00000 0.00000 -0.00007 -0.00007 1.88088 A38 1.53291 0.00000 0.00000 0.00012 0.00012 1.53303 A39 1.79137 -0.00001 0.00000 -0.00018 -0.00018 1.79119 A40 2.30109 0.00000 0.00000 0.00007 0.00007 2.30116 A41 1.90594 0.00000 0.00000 0.00005 0.00005 1.90599 A42 1.94099 0.00000 0.00000 -0.00007 -0.00007 1.94092 A43 1.86181 0.00000 0.00000 -0.00001 -0.00001 1.86179 A44 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A45 1.89789 0.00000 0.00000 -0.00003 -0.00003 1.89786 A46 1.88853 0.00000 0.00000 0.00002 0.00002 1.88855 A47 1.89787 0.00000 0.00000 0.00001 0.00001 1.89787 A48 2.02282 0.00000 0.00000 0.00001 0.00001 2.02283 A49 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A50 1.87452 0.00000 0.00000 -0.00001 -0.00001 1.87451 D1 -0.58691 0.00000 0.00000 0.00037 0.00037 -0.58654 D2 2.95957 0.00000 0.00000 0.00026 0.00026 2.95982 D3 1.17327 0.00000 0.00000 0.00038 0.00038 1.17366 D4 1.52828 0.00000 0.00000 0.00042 0.00042 1.52870 D5 -1.20843 0.00000 0.00000 0.00031 0.00031 -1.20812 D6 -2.99472 0.00000 0.00000 0.00043 0.00043 -2.99429 D7 -2.74970 0.00000 0.00000 0.00042 0.00042 -2.74928 D8 0.79678 0.00000 0.00000 0.00031 0.00031 0.79709 D9 -0.98952 0.00000 0.00000 0.00043 0.00043 -0.98908 D10 0.00012 0.00000 0.00000 -0.00050 -0.00050 -0.00038 D11 2.09908 0.00000 0.00000 -0.00061 -0.00061 2.09847 D12 -2.15601 0.00000 0.00000 -0.00058 -0.00058 -2.15659 D13 -2.09876 0.00000 0.00000 -0.00058 -0.00058 -2.09934 D14 0.00020 0.00000 0.00000 -0.00069 -0.00069 -0.00049 D15 2.02829 0.00000 0.00000 -0.00066 -0.00066 2.02763 D16 2.15629 0.00000 0.00000 -0.00054 -0.00054 2.15575 D17 -2.02793 0.00000 0.00000 -0.00064 -0.00064 -2.02858 D18 0.00016 0.00000 0.00000 -0.00062 -0.00062 -0.00046 D19 0.61597 0.00000 0.00000 0.00002 0.00002 0.61600 D20 -2.69898 0.00000 0.00000 -0.00013 -0.00013 -2.69911 D21 -2.95447 0.00000 0.00000 0.00019 0.00019 -2.95427 D22 0.01377 0.00000 0.00000 0.00004 0.00004 0.01380 D23 -1.15999 0.00000 0.00000 -0.00002 -0.00002 -1.16001 D24 1.80824 0.00000 0.00000 -0.00018 -0.00018 1.80806 D25 -1.10297 0.00000 0.00000 -0.00006 -0.00006 -1.10302 D26 2.84950 0.00000 0.00000 -0.00017 -0.00017 2.84933 D27 0.90770 0.00000 0.00000 -0.00011 -0.00011 0.90759 D28 1.01679 0.00000 0.00000 0.00009 0.00009 1.01688 D29 -1.31393 0.00000 0.00000 -0.00002 -0.00002 -1.31395 D30 3.02745 0.00001 0.00000 0.00004 0.00004 3.02749 D31 -3.13482 0.00000 0.00000 -0.00009 -0.00009 -3.13492 D32 0.81764 0.00000 0.00000 -0.00020 -0.00020 0.81743 D33 -1.12416 0.00000 0.00000 -0.00015 -0.00015 -1.12431 D34 0.58678 0.00000 0.00000 0.00032 0.00032 0.58710 D35 -1.52848 0.00000 0.00000 0.00044 0.00044 -1.52804 D36 2.74952 0.00000 0.00000 0.00041 0.00041 2.74993 D37 -2.95982 0.00000 0.00000 0.00069 0.00069 -2.95914 D38 1.20810 0.00000 0.00000 0.00080 0.00080 1.20891 D39 -0.79709 0.00000 0.00000 0.00077 0.00077 -0.79632 D40 -1.17343 0.00000 0.00000 0.00044 0.00044 -1.17299 D41 2.99449 0.00000 0.00000 0.00056 0.00056 2.99505 D42 0.98930 0.00000 0.00000 0.00053 0.00053 0.98983 D43 -0.61611 0.00000 0.00000 0.00008 0.00008 -0.61602 D44 2.69895 0.00000 0.00000 0.00012 0.00012 2.69907 D45 2.95444 0.00000 0.00000 -0.00028 -0.00028 2.95416 D46 -0.01369 0.00000 0.00000 -0.00024 -0.00024 -0.01393 D47 1.15988 0.00000 0.00000 0.00014 0.00014 1.16002 D48 -1.80825 0.00000 0.00000 0.00017 0.00017 -1.80808 D49 -2.84956 0.00000 0.00000 -0.00004 -0.00004 -2.84960 D50 1.10288 0.00000 0.00000 -0.00009 -0.00009 1.10279 D51 -0.90778 0.00000 0.00000 -0.00006 -0.00006 -0.90784 D52 1.31383 0.00000 0.00000 -0.00001 -0.00001 1.31382 D53 -1.01691 0.00000 0.00000 -0.00006 -0.00006 -1.01697 D54 -3.02758 0.00000 0.00000 -0.00002 -0.00002 -3.02760 D55 -0.81766 0.00000 0.00000 -0.00004 -0.00004 -0.81770 D56 3.13478 0.00000 0.00000 -0.00009 -0.00009 3.13469 D57 1.12411 0.00000 0.00000 -0.00005 -0.00005 1.12406 D58 0.00011 0.00000 0.00000 -0.00020 -0.00020 -0.00009 D59 2.97005 0.00000 0.00000 -0.00023 -0.00023 2.96982 D60 -2.96992 0.00000 0.00000 -0.00006 -0.00006 -2.96998 D61 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D62 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D63 1.80665 0.00000 0.00000 0.00011 0.00011 1.80676 D64 -1.93353 0.00000 0.00000 0.00018 0.00018 -1.93335 D65 -1.80619 -0.00001 0.00000 -0.00022 -0.00022 -1.80642 D66 0.00037 0.00000 0.00000 -0.00007 -0.00007 0.00030 D67 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 D68 1.93357 0.00000 0.00000 -0.00011 -0.00011 1.93346 D69 -2.54305 0.00000 0.00000 0.00004 0.00004 -2.54301 D70 -0.00004 0.00000 0.00000 0.00011 0.00011 0.00007 D71 1.95624 0.00000 0.00000 -0.00007 -0.00007 1.95617 D72 -2.71097 0.00000 0.00000 -0.00001 -0.00001 -2.71098 D73 -0.03610 0.00000 0.00000 -0.00009 -0.00009 -0.03619 D74 -1.95631 0.00000 0.00000 0.00006 0.00006 -1.95626 D75 0.03617 0.00000 0.00000 -0.00009 -0.00009 0.03608 D76 2.71068 0.00000 0.00000 0.00001 0.00001 2.71069 D77 -0.05718 0.00000 0.00000 0.00003 0.00003 -0.05715 D78 -2.08561 0.00000 0.00000 0.00002 0.00002 -2.08559 D79 1.98685 0.00000 0.00000 0.00002 0.00002 1.98687 D80 0.05716 0.00000 0.00000 0.00003 0.00003 0.05719 D81 2.08559 0.00000 0.00000 0.00003 0.00003 2.08563 D82 -1.98689 0.00000 0.00000 0.00007 0.00007 -1.98682 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001138 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-1.309214D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 -DE/DX = 0.0 ! ! R2 R(1,4) 1.541 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1101 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1086 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3907 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,15) 2.1444 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5074 -DE/DX = 0.0 ! ! R9 R(3,10) 1.3907 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R11 R(3,13) 2.1445 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1101 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1086 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4063 -DE/DX = 0.0 ! ! R15 R(9,23) 1.0853 -DE/DX = 0.0 ! ! R16 R(10,22) 1.0853 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0734 -DE/DX = 0.0 ! ! R18 R(13,15) 1.4009 -DE/DX = 0.0 ! ! R19 R(13,19) 1.4124 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0734 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4124 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4524 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4524 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0982 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8085 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.9292 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.904 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.5656 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.5901 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.7662 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.1848 -DE/DX = 0.0 ! ! A8 A(1,2,12) 114.7985 -DE/DX = 0.0 ! ! A9 A(1,2,15) 97.2341 -DE/DX = 0.0 ! ! A10 A(9,2,12) 120.6885 -DE/DX = 0.0 ! ! A11 A(9,2,15) 95.631 -DE/DX = 0.0 ! ! A12 A(12,2,15) 98.0337 -DE/DX = 0.0 ! ! A13 A(4,3,10) 120.1869 -DE/DX = 0.0 ! ! A14 A(4,3,11) 114.7996 -DE/DX = 0.0 ! ! A15 A(4,3,13) 97.2342 -DE/DX = 0.0 ! ! A16 A(10,3,11) 120.6829 -DE/DX = 0.0 ! ! A17 A(10,3,13) 95.6322 -DE/DX = 0.0 ! ! A18 A(11,3,13) 98.0383 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8063 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.5678 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.589 -DE/DX = 0.0 ! ! A22 A(3,4,7) 107.9328 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.9039 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.7638 -DE/DX = 0.0 ! ! A25 A(2,9,10) 117.943 -DE/DX = 0.0 ! ! A26 A(2,9,23) 121.1525 -DE/DX = 0.0 ! ! A27 A(10,9,23) 120.1507 -DE/DX = 0.0 ! ! A28 A(3,10,9) 117.9432 -DE/DX = 0.0 ! ! A29 A(3,10,22) 121.1526 -DE/DX = 0.0 ! ! A30 A(9,10,22) 120.1496 -DE/DX = 0.0 ! ! A31 A(3,13,14) 87.8197 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.7639 -DE/DX = 0.0 ! ! A33 A(3,13,19) 102.6329 -DE/DX = 0.0 ! ! A34 A(14,13,15) 131.8493 -DE/DX = 0.0 ! ! A35 A(14,13,19) 111.2117 -DE/DX = 0.0 ! ! A36 A(15,13,19) 109.2065 -DE/DX = 0.0 ! ! A37 A(2,15,13) 107.7702 -DE/DX = 0.0 ! ! A38 A(2,15,16) 87.8292 -DE/DX = 0.0 ! ! A39 A(2,15,18) 102.638 -DE/DX = 0.0 ! ! A40 A(13,15,16) 131.8429 -DE/DX = 0.0 ! ! A41 A(13,15,18) 109.2023 -DE/DX = 0.0 ! ! A42 A(16,15,18) 111.2108 -DE/DX = 0.0 ! ! A43 A(18,17,19) 106.6736 -DE/DX = 0.0 ! ! A44 A(18,17,20) 108.2058 -DE/DX = 0.0 ! ! A45 A(18,17,21) 108.7411 -DE/DX = 0.0 ! ! A46 A(19,17,20) 108.205 -DE/DX = 0.0 ! ! A47 A(19,17,21) 108.7398 -DE/DX = 0.0 ! ! A48 A(20,17,21) 115.8992 -DE/DX = 0.0 ! ! A49 A(15,18,17) 107.4027 -DE/DX = 0.0 ! ! A50 A(13,19,17) 107.402 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -33.6275 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 169.5706 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 67.2235 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 87.5641 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -69.2378 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -171.5849 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -157.5461 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 45.6521 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -56.6951 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0068 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.2685 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -123.5303 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.2504 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0114 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.2126 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 123.5462 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.192 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0092 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) 35.2927 -DE/DX = 0.0 ! ! D20 D(1,2,9,23) -154.6401 -DE/DX = 0.0 ! ! D21 D(12,2,9,10) -169.2784 -DE/DX = 0.0 ! ! D22 D(12,2,9,23) 0.7888 -DE/DX = 0.0 ! ! D23 D(15,2,9,10) -66.4625 -DE/DX = 0.0 ! ! D24 D(15,2,9,23) 103.6046 -DE/DX = 0.0 ! ! D25 D(1,2,15,13) -63.1953 -DE/DX = 0.0 ! ! D26 D(1,2,15,16) 163.2642 -DE/DX = 0.0 ! ! D27 D(1,2,15,18) 52.0073 -DE/DX = 0.0 ! ! D28 D(9,2,15,13) 58.2576 -DE/DX = 0.0 ! ! D29 D(9,2,15,16) -75.2829 -DE/DX = 0.0 ! ! D30 D(9,2,15,18) 173.4602 -DE/DX = 0.0 ! ! D31 D(12,2,15,13) -179.6122 -DE/DX = 0.0 ! ! D32 D(12,2,15,16) 46.8473 -DE/DX = 0.0 ! ! D33 D(12,2,15,18) -64.4097 -DE/DX = 0.0 ! ! D34 D(10,3,4,1) 33.6203 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) -87.5753 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) 157.5358 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -169.5854 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) 69.2191 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -45.6698 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -67.2327 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 171.5718 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) 56.6828 -DE/DX = 0.0 ! ! D43 D(4,3,10,9) -35.3003 -DE/DX = 0.0 ! ! D44 D(4,3,10,22) 154.6382 -DE/DX = 0.0 ! ! D45 D(11,3,10,9) 169.2771 -DE/DX = 0.0 ! ! D46 D(11,3,10,22) -0.7844 -DE/DX = 0.0 ! ! D47 D(13,3,10,9) 66.4563 -DE/DX = 0.0 ! ! D48 D(13,3,10,22) -103.6052 -DE/DX = 0.0 ! ! D49 D(4,3,13,14) -163.2675 -DE/DX = 0.0 ! ! D50 D(4,3,13,15) 63.1905 -DE/DX = 0.0 ! ! D51 D(4,3,13,19) -52.012 -DE/DX = 0.0 ! ! D52 D(10,3,13,14) 75.2771 -DE/DX = 0.0 ! ! D53 D(10,3,13,15) -58.2649 -DE/DX = 0.0 ! ! D54 D(10,3,13,19) -173.4674 -DE/DX = 0.0 ! ! D55 D(11,3,13,14) -46.8485 -DE/DX = 0.0 ! ! D56 D(11,3,13,15) 179.6095 -DE/DX = 0.0 ! ! D57 D(11,3,13,19) 64.407 -DE/DX = 0.0 ! ! D58 D(2,9,10,3) 0.0065 -DE/DX = 0.0 ! ! D59 D(2,9,10,22) 170.1715 -DE/DX = 0.0 ! ! D60 D(23,9,10,3) -170.1641 -DE/DX = 0.0 ! ! D61 D(23,9,10,22) 0.0009 -DE/DX = 0.0 ! ! D62 D(3,13,15,2) 0.0048 -DE/DX = 0.0 ! ! D63 D(3,13,15,16) 103.5133 -DE/DX = 0.0 ! ! D64 D(3,13,15,18) -110.7831 -DE/DX = 0.0 ! ! D65 D(14,13,15,2) -103.4873 -DE/DX = 0.0 ! ! D66 D(14,13,15,16) 0.0212 -DE/DX = 0.0 ! ! D67 D(14,13,15,18) 145.7248 -DE/DX = 0.0 ! ! D68 D(19,13,15,2) 110.7856 -DE/DX = 0.0 ! ! D69 D(19,13,15,16) -145.7058 -DE/DX = 0.0 ! ! D70 D(19,13,15,18) -0.0022 -DE/DX = 0.0 ! ! D71 D(3,13,19,17) 112.0842 -DE/DX = 0.0 ! ! D72 D(14,13,19,17) -155.3271 -DE/DX = 0.0 ! ! D73 D(15,13,19,17) -2.0686 -DE/DX = 0.0 ! ! D74 D(2,15,18,17) -112.0885 -DE/DX = 0.0 ! ! D75 D(13,15,18,17) 2.0722 -DE/DX = 0.0 ! ! D76 D(16,15,18,17) 155.3106 -DE/DX = 0.0 ! ! D77 D(19,17,18,15) -3.2762 -DE/DX = 0.0 ! ! D78 D(20,17,18,15) -119.4966 -DE/DX = 0.0 ! ! D79 D(21,17,18,15) 113.8381 -DE/DX = 0.0 ! ! D80 D(18,17,19,13) 3.2748 -DE/DX = 0.0 ! ! D81 D(20,17,19,13) 119.4957 -DE/DX = 0.0 ! ! D82 D(21,17,19,13) -113.8403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492822 -0.821001 1.334906 2 6 0 -0.941763 -1.404449 0.019435 3 6 0 -0.870870 1.304165 -0.002410 4 6 0 -0.452417 0.719373 1.322453 5 1 0 -1.196185 -1.168106 2.120519 6 1 0 0.497365 -1.234742 1.612979 7 1 0 -1.136115 1.115556 2.102180 8 1 0 0.558270 1.085057 1.594066 9 6 0 -1.879124 -0.734287 -0.759166 10 6 0 -1.842374 0.671490 -0.770447 11 1 0 -0.686715 2.372766 -0.108888 12 1 0 -0.813658 -2.482786 -0.069706 13 6 0 0.797561 0.596641 -1.148930 14 1 0 0.531733 1.313900 -1.902008 15 6 0 0.760904 -0.803719 -1.137527 16 1 0 0.457846 -1.518172 -1.879131 17 6 0 2.554626 -0.139375 0.155734 18 8 0 1.842723 -1.290517 -0.370975 19 8 0 1.903599 1.038674 -0.389945 20 1 0 3.584453 -0.169381 -0.224507 21 1 0 2.447012 -0.127654 1.247949 22 1 0 -2.445719 1.226886 -1.481422 23 1 0 -2.510941 -1.268752 -1.461396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507456 0.000000 3 C 2.539225 2.709629 0.000000 4 C 1.540954 2.539278 1.507430 0.000000 5 H 1.110130 2.129587 3.274871 2.180063 0.000000 6 H 1.108592 2.153896 3.305691 2.192044 1.769222 7 H 2.180089 3.275061 2.129607 1.110125 2.284526 8 H 2.192034 3.305631 2.153877 1.108597 2.903791 9 C 2.512865 1.390677 2.396777 2.912346 2.991186 10 C 2.912273 2.396776 1.390676 2.512868 3.487027 11 H 3.510311 3.787990 1.089569 2.199396 4.215162 12 H 2.199409 1.089573 3.787981 3.510331 2.582982 13 C 3.137553 2.897358 2.144472 2.772228 4.216474 14 H 4.010627 3.640405 2.361326 3.423326 5.032571 15 C 2.772193 2.144414 2.897300 3.137429 3.818094 16 H 3.423427 2.361438 3.640488 4.010652 4.342299 17 C 3.337964 3.720715 3.720596 3.337812 4.357436 18 O 2.930059 2.814029 3.772505 3.489273 3.931601 19 O 3.489461 3.772602 2.813955 2.930029 4.558614 20 H 4.413678 4.698035 4.697932 4.413535 5.417665 21 H 3.021741 3.824036 3.823852 3.021539 3.888033 22 H 3.992412 3.382067 2.161851 3.477432 4.502366 23 H 3.477441 2.161850 3.382066 3.992490 3.816913 6 7 8 9 10 6 H 0.000000 7 H 2.903700 0.000000 8 H 2.320675 1.769194 0.000000 9 C 3.394882 3.487304 3.845595 0.000000 10 C 3.845623 2.991318 3.394857 1.406302 0.000000 11 H 4.169051 2.582897 2.471485 3.390941 2.160452 12 H 2.471401 4.215345 4.168912 2.160514 3.390981 13 C 3.327495 3.818127 2.796398 3.014618 2.667978 14 H 4.341876 4.342185 3.503656 3.363538 2.707306 15 C 2.796519 4.216397 3.327181 2.667907 3.014639 16 H 3.503816 5.032700 4.341657 2.707439 3.363750 17 C 2.748766 4.357186 2.748358 4.566081 4.566062 18 O 2.397743 4.558416 3.339844 3.783150 4.193923 19 O 3.340302 3.931470 2.397574 4.193889 3.783110 20 H 3.747194 5.417407 3.746813 5.518664 5.518656 21 H 2.271567 3.887683 2.271082 4.807491 4.807431 22 H 4.929165 3.817022 4.301476 2.165382 1.085345 23 H 4.301493 4.502682 4.929130 1.085344 2.165394 11 12 13 14 15 11 H 0.000000 12 H 4.857370 0.000000 13 C 2.537594 3.639179 0.000000 14 H 2.412694 4.425182 1.073430 0.000000 15 C 3.639197 2.537470 1.400886 2.263020 0.000000 16 H 4.425289 2.412721 2.262970 2.833128 1.073435 17 C 4.109400 4.109470 2.308927 3.230852 2.308964 18 O 4.459416 2.927222 2.293239 3.293288 1.412411 19 O 2.927203 4.459453 1.412364 2.060122 2.293260 20 H 4.971796 4.971840 3.034488 3.785925 3.034537 21 H 4.232417 4.232592 2.998387 3.958358 2.998420 22 H 2.508184 4.291646 3.320636 3.008270 3.811044 23 H 4.291589 2.508276 3.810972 4.015233 3.320560 16 17 18 19 20 16 H 0.000000 17 C 3.230827 0.000000 18 O 2.060156 1.452363 0.000000 19 O 3.293226 1.452377 2.330064 0.000000 20 H 3.785854 1.098193 2.076542 2.076544 0.000000 21 H 3.958403 1.097566 2.082866 2.082862 1.861085 22 H 4.015496 5.436028 5.095208 4.488131 6.316041 23 H 3.008390 5.436044 4.488193 5.095134 6.316038 21 22 23 21 H 0.000000 22 H 5.763945 0.000000 23 H 5.764023 2.496570 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 0.703182 0.770550 1.434383 2 6 0 1.094240 1.354813 0.100916 3 6 0 1.094107 -1.354816 0.101094 4 6 0 0.703017 -0.770404 1.434457 5 1 0 1.421942 1.142276 2.194378 6 1 0 -0.288156 1.160540 1.741193 7 1 0 1.421533 -1.142250 2.194616 8 1 0 -0.288466 -1.160135 1.741148 9 6 0 2.023532 0.703051 -0.702580 10 6 0 2.023509 -0.703251 -0.702433 11 1 0 0.934869 -2.428692 0.008390 12 1 0 0.934967 2.428677 0.008098 13 6 0 -0.628246 -0.700440 -0.996199 14 1 0 -0.367851 -1.416609 -1.752207 15 6 0 -0.628169 0.700446 -0.996182 16 1 0 -0.367947 1.416519 -1.752349 17 6 0 -2.361430 0.000022 0.359002 18 8 0 -1.697346 1.165043 -0.198739 19 8 0 -1.697381 -1.165021 -0.198773 20 1 0 -3.403336 0.000036 0.011930 21 1 0 -2.218631 -0.000009 1.447240 22 1 0 2.618212 -1.248462 -1.428413 23 1 0 2.618235 1.248108 -1.428675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000795 1.0977843 1.0231518 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97185 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62453 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50338 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16612 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258264 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080770 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080851 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258248 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862207 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857450 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862209 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.201395 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.201333 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870184 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870182 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993065 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823249 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993094 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823259 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.791313 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425851 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425825 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871850 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876214 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857870 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857863 Mulliken charges: 1 1 C -0.258264 2 C -0.080770 3 C -0.080851 4 C -0.258248 5 H 0.137793 6 H 0.142550 7 H 0.137791 8 H 0.142547 9 C -0.201395 10 C -0.201333 11 H 0.129816 12 H 0.129818 13 C 0.006935 14 H 0.176751 15 C 0.006906 16 H 0.176741 17 C 0.208687 18 O -0.425851 19 O -0.425825 20 H 0.128150 21 H 0.123786 22 H 0.142130 23 H 0.142137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022078 2 C 0.049049 3 C 0.048966 4 C 0.022089 9 C -0.059259 10 C -0.059204 13 C 0.183686 15 C 0.183647 17 C 0.460623 18 O -0.425851 19 O -0.425825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= -0.0001 Z= 0.2345 Tot= 0.2441 N-N= 3.833641083333D+02 E-N=-6.904621211954D+02 KE=-3.754904171149D+01 1\1\GINC-CX1-132-1-11\FTS\RPM6\ZDO\C9H12O2\SCAN-USER-1\20-Feb-2018\0\\ # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine\\Title Card Required\\0,1\C,-0.4928219719,-0.8210007558,1.33490 63756\C,-0.9417626608,-1.4044485571,0.0194350949\C,-0.8708695904,1.304 1645636,-0.0024101705\C,-0.4524171701,0.7193732288,1.322453225\H,-1.19 61845733,-1.1681060457,2.1205187813\H,0.4973647098,-1.2347419745,1.612 9787768\H,-1.1361145575,1.1155564234,2.1021798947\H,0.5582700584,1.085 0565244,1.5940663363\C,-1.8791236969,-0.7342869334,-0.7591664569\C,-1. 8423741176,0.671489751,-0.7704474925\H,-0.686714572,2.3727662985,-0.10 88882006\H,-0.813658339,-2.4827860547,-0.0697058687\C,0.7975609053,0.5 966406765,-1.1489303737\H,0.5317328276,1.3138998419,-1.9020078795\C,0. 7609043906,-0.8037190718,-1.137527095\H,0.4578460922,-1.5181722008,-1. 8791307325\C,2.554626084,-0.1393746823,0.1557337249\O,1.8427226166,-1. 290517471,-0.3709751306\O,1.9035989672,1.0386741326,-0.3899446231\H,3. 5844530377,-0.1693807053,-0.2245071583\H,2.4470124591,-0.1276538396,1. 2479488131\H,-2.4457194029,1.2268856755,-1.4814215063\H,-2.5109410064, -1.2687519042,-1.4613961445\\Version=ES64L-G09RevD.01\State=1-A\HF=-0. 005433\RMSD=8.424e-09\RMSF=6.863e-06\Dipole=0.0296574,0.0000128,0.0913 576\PG=C01 [X(C9H12O2)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 1 minutes 28.4 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 20 17:54:44 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4928219719,-0.8210007558,1.3349063756 C,0,-0.9417626608,-1.4044485571,0.0194350949 C,0,-0.8708695904,1.3041645636,-0.0024101705 C,0,-0.4524171701,0.7193732288,1.322453225 H,0,-1.1961845733,-1.1681060457,2.1205187813 H,0,0.4973647098,-1.2347419745,1.6129787768 H,0,-1.1361145575,1.1155564234,2.1021798947 H,0,0.5582700584,1.0850565244,1.5940663363 C,0,-1.8791236969,-0.7342869334,-0.7591664569 C,0,-1.8423741176,0.671489751,-0.7704474925 H,0,-0.686714572,2.3727662985,-0.1088882006 H,0,-0.813658339,-2.4827860547,-0.0697058687 C,0,0.7975609053,0.5966406765,-1.1489303737 H,0,0.5317328276,1.3138998419,-1.9020078795 C,0,0.7609043906,-0.8037190718,-1.137527095 H,0,0.4578460922,-1.5181722008,-1.8791307325 C,0,2.554626084,-0.1393746823,0.1557337249 O,0,1.8427226166,-1.290517471,-0.3709751306 O,0,1.9035989672,1.0386741326,-0.3899446231 H,0,3.5844530377,-0.1693807053,-0.2245071583 H,0,2.4470124591,-0.1276538396,1.2479488131 H,0,-2.4457194029,1.2268856755,-1.4814215063 H,0,-2.5109410064,-1.2687519042,-1.4613961445 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.541 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1101 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1086 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.1444 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.3907 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.1445 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4063 calculate D2E/DX2 analytically ! ! R15 R(9,23) 1.0853 calculate D2E/DX2 analytically ! ! R16 R(10,22) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0734 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.4009 calculate D2E/DX2 analytically ! ! R19 R(13,19) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4524 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8085 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.9292 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.904 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.5656 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.5901 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.7662 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 120.1848 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 114.7985 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 97.2341 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 120.6885 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 95.631 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 98.0337 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 120.1869 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 114.7996 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 97.2342 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 120.6829 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 95.6322 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 98.0383 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8063 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.5678 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.589 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 107.9328 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.9039 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.7638 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 117.943 calculate D2E/DX2 analytically ! ! A26 A(2,9,23) 121.1525 calculate D2E/DX2 analytically ! ! A27 A(10,9,23) 120.1507 calculate D2E/DX2 analytically ! ! A28 A(3,10,9) 117.9432 calculate D2E/DX2 analytically ! ! A29 A(3,10,22) 121.1526 calculate D2E/DX2 analytically ! ! A30 A(9,10,22) 120.1496 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 87.8197 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.7639 calculate D2E/DX2 analytically ! ! A33 A(3,13,19) 102.6329 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 131.8493 calculate D2E/DX2 analytically ! ! A35 A(14,13,19) 111.2117 calculate D2E/DX2 analytically ! ! A36 A(15,13,19) 109.2065 calculate D2E/DX2 analytically ! ! A37 A(2,15,13) 107.7702 calculate D2E/DX2 analytically ! ! A38 A(2,15,16) 87.8292 calculate D2E/DX2 analytically ! ! A39 A(2,15,18) 102.638 calculate D2E/DX2 analytically ! ! A40 A(13,15,16) 131.8429 calculate D2E/DX2 analytically ! ! A41 A(13,15,18) 109.2023 calculate D2E/DX2 analytically ! ! A42 A(16,15,18) 111.2108 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 106.6736 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 108.2058 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 108.7411 calculate D2E/DX2 analytically ! ! A46 A(19,17,20) 108.205 calculate D2E/DX2 analytically ! ! A47 A(19,17,21) 108.7398 calculate D2E/DX2 analytically ! ! A48 A(20,17,21) 115.8992 calculate D2E/DX2 analytically ! ! A49 A(15,18,17) 107.4027 calculate D2E/DX2 analytically ! ! A50 A(13,19,17) 107.402 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -33.6275 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 169.5706 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 67.2235 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 87.5641 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -69.2378 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -171.5849 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -157.5461 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 45.6521 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -56.6951 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0068 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.2685 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -123.5303 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.2504 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0114 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.2126 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 123.5462 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.192 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0092 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) 35.2927 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,23) -154.6401 calculate D2E/DX2 analytically ! ! D21 D(12,2,9,10) -169.2784 calculate D2E/DX2 analytically ! ! D22 D(12,2,9,23) 0.7888 calculate D2E/DX2 analytically ! ! D23 D(15,2,9,10) -66.4625 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,23) 103.6046 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,13) -63.1953 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,16) 163.2642 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,18) 52.0073 calculate D2E/DX2 analytically ! ! D28 D(9,2,15,13) 58.2576 calculate D2E/DX2 analytically ! ! D29 D(9,2,15,16) -75.2829 calculate D2E/DX2 analytically ! ! D30 D(9,2,15,18) 173.4602 calculate D2E/DX2 analytically ! ! D31 D(12,2,15,13) -179.6122 calculate D2E/DX2 analytically ! ! D32 D(12,2,15,16) 46.8473 calculate D2E/DX2 analytically ! ! D33 D(12,2,15,18) -64.4097 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,1) 33.6203 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,7) -87.5753 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,8) 157.5358 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -169.5854 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) 69.2191 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -45.6698 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -67.2327 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 171.5718 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) 56.6828 calculate D2E/DX2 analytically ! ! D43 D(4,3,10,9) -35.3003 calculate D2E/DX2 analytically ! ! D44 D(4,3,10,22) 154.6382 calculate D2E/DX2 analytically ! ! D45 D(11,3,10,9) 169.2771 calculate D2E/DX2 analytically ! ! D46 D(11,3,10,22) -0.7844 calculate D2E/DX2 analytically ! ! D47 D(13,3,10,9) 66.4563 calculate D2E/DX2 analytically ! ! D48 D(13,3,10,22) -103.6052 calculate D2E/DX2 analytically ! ! D49 D(4,3,13,14) -163.2675 calculate D2E/DX2 analytically ! ! D50 D(4,3,13,15) 63.1905 calculate D2E/DX2 analytically ! ! D51 D(4,3,13,19) -52.012 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,14) 75.2771 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,15) -58.2649 calculate D2E/DX2 analytically ! ! D54 D(10,3,13,19) -173.4674 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,14) -46.8485 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,15) 179.6095 calculate D2E/DX2 analytically ! ! D57 D(11,3,13,19) 64.407 calculate D2E/DX2 analytically ! ! D58 D(2,9,10,3) 0.0065 calculate D2E/DX2 analytically ! ! D59 D(2,9,10,22) 170.1715 calculate D2E/DX2 analytically ! ! D60 D(23,9,10,3) -170.1641 calculate D2E/DX2 analytically ! ! D61 D(23,9,10,22) 0.0009 calculate D2E/DX2 analytically ! ! D62 D(3,13,15,2) 0.0048 calculate D2E/DX2 analytically ! ! D63 D(3,13,15,16) 103.5133 calculate D2E/DX2 analytically ! ! D64 D(3,13,15,18) -110.7831 calculate D2E/DX2 analytically ! ! D65 D(14,13,15,2) -103.4873 calculate D2E/DX2 analytically ! ! D66 D(14,13,15,16) 0.0212 calculate D2E/DX2 analytically ! ! D67 D(14,13,15,18) 145.7248 calculate D2E/DX2 analytically ! ! D68 D(19,13,15,2) 110.7856 calculate D2E/DX2 analytically ! ! D69 D(19,13,15,16) -145.7058 calculate D2E/DX2 analytically ! ! D70 D(19,13,15,18) -0.0022 calculate D2E/DX2 analytically ! ! D71 D(3,13,19,17) 112.0842 calculate D2E/DX2 analytically ! ! D72 D(14,13,19,17) -155.3271 calculate D2E/DX2 analytically ! ! D73 D(15,13,19,17) -2.0686 calculate D2E/DX2 analytically ! ! D74 D(2,15,18,17) -112.0885 calculate D2E/DX2 analytically ! ! D75 D(13,15,18,17) 2.0722 calculate D2E/DX2 analytically ! ! D76 D(16,15,18,17) 155.3106 calculate D2E/DX2 analytically ! ! D77 D(19,17,18,15) -3.2762 calculate D2E/DX2 analytically ! ! D78 D(20,17,18,15) -119.4966 calculate D2E/DX2 analytically ! ! D79 D(21,17,18,15) 113.8381 calculate D2E/DX2 analytically ! ! D80 D(18,17,19,13) 3.2748 calculate D2E/DX2 analytically ! ! D81 D(20,17,19,13) 119.4957 calculate D2E/DX2 analytically ! ! D82 D(21,17,19,13) -113.8403 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 -0.492822 -0.821001 1.334906 2 6 0 -0.941763 -1.404449 0.019435 3 6 0 -0.870870 1.304165 -0.002410 4 6 0 -0.452417 0.719373 1.322453 5 1 0 -1.196185 -1.168106 2.120519 6 1 0 0.497365 -1.234742 1.612979 7 1 0 -1.136115 1.115556 2.102180 8 1 0 0.558270 1.085057 1.594066 9 6 0 -1.879124 -0.734287 -0.759166 10 6 0 -1.842374 0.671490 -0.770447 11 1 0 -0.686715 2.372766 -0.108888 12 1 0 -0.813658 -2.482786 -0.069706 13 6 0 0.797561 0.596641 -1.148930 14 1 0 0.531733 1.313900 -1.902008 15 6 0 0.760904 -0.803719 -1.137527 16 1 0 0.457846 -1.518172 -1.879131 17 6 0 2.554626 -0.139375 0.155734 18 8 0 1.842723 -1.290517 -0.370975 19 8 0 1.903599 1.038674 -0.389945 20 1 0 3.584453 -0.169381 -0.224507 21 1 0 2.447012 -0.127654 1.247949 22 1 0 -2.445719 1.226886 -1.481422 23 1 0 -2.510941 -1.268752 -1.461396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507456 0.000000 3 C 2.539225 2.709629 0.000000 4 C 1.540954 2.539278 1.507430 0.000000 5 H 1.110130 2.129587 3.274871 2.180063 0.000000 6 H 1.108592 2.153896 3.305691 2.192044 1.769222 7 H 2.180089 3.275061 2.129607 1.110125 2.284526 8 H 2.192034 3.305631 2.153877 1.108597 2.903791 9 C 2.512865 1.390677 2.396777 2.912346 2.991186 10 C 2.912273 2.396776 1.390676 2.512868 3.487027 11 H 3.510311 3.787990 1.089569 2.199396 4.215162 12 H 2.199409 1.089573 3.787981 3.510331 2.582982 13 C 3.137553 2.897358 2.144472 2.772228 4.216474 14 H 4.010627 3.640405 2.361326 3.423326 5.032571 15 C 2.772193 2.144414 2.897300 3.137429 3.818094 16 H 3.423427 2.361438 3.640488 4.010652 4.342299 17 C 3.337964 3.720715 3.720596 3.337812 4.357436 18 O 2.930059 2.814029 3.772505 3.489273 3.931601 19 O 3.489461 3.772602 2.813955 2.930029 4.558614 20 H 4.413678 4.698035 4.697932 4.413535 5.417665 21 H 3.021741 3.824036 3.823852 3.021539 3.888033 22 H 3.992412 3.382067 2.161851 3.477432 4.502366 23 H 3.477441 2.161850 3.382066 3.992490 3.816913 6 7 8 9 10 6 H 0.000000 7 H 2.903700 0.000000 8 H 2.320675 1.769194 0.000000 9 C 3.394882 3.487304 3.845595 0.000000 10 C 3.845623 2.991318 3.394857 1.406302 0.000000 11 H 4.169051 2.582897 2.471485 3.390941 2.160452 12 H 2.471401 4.215345 4.168912 2.160514 3.390981 13 C 3.327495 3.818127 2.796398 3.014618 2.667978 14 H 4.341876 4.342185 3.503656 3.363538 2.707306 15 C 2.796519 4.216397 3.327181 2.667907 3.014639 16 H 3.503816 5.032700 4.341657 2.707439 3.363750 17 C 2.748766 4.357186 2.748358 4.566081 4.566062 18 O 2.397743 4.558416 3.339844 3.783150 4.193923 19 O 3.340302 3.931470 2.397574 4.193889 3.783110 20 H 3.747194 5.417407 3.746813 5.518664 5.518656 21 H 2.271567 3.887683 2.271082 4.807491 4.807431 22 H 4.929165 3.817022 4.301476 2.165382 1.085345 23 H 4.301493 4.502682 4.929130 1.085344 2.165394 11 12 13 14 15 11 H 0.000000 12 H 4.857370 0.000000 13 C 2.537594 3.639179 0.000000 14 H 2.412694 4.425182 1.073430 0.000000 15 C 3.639197 2.537470 1.400886 2.263020 0.000000 16 H 4.425289 2.412721 2.262970 2.833128 1.073435 17 C 4.109400 4.109470 2.308927 3.230852 2.308964 18 O 4.459416 2.927222 2.293239 3.293288 1.412411 19 O 2.927203 4.459453 1.412364 2.060122 2.293260 20 H 4.971796 4.971840 3.034488 3.785925 3.034537 21 H 4.232417 4.232592 2.998387 3.958358 2.998420 22 H 2.508184 4.291646 3.320636 3.008270 3.811044 23 H 4.291589 2.508276 3.810972 4.015233 3.320560 16 17 18 19 20 16 H 0.000000 17 C 3.230827 0.000000 18 O 2.060156 1.452363 0.000000 19 O 3.293226 1.452377 2.330064 0.000000 20 H 3.785854 1.098193 2.076542 2.076544 0.000000 21 H 3.958403 1.097566 2.082866 2.082862 1.861085 22 H 4.015496 5.436028 5.095208 4.488131 6.316041 23 H 3.008390 5.436044 4.488193 5.095134 6.316038 21 22 23 21 H 0.000000 22 H 5.763945 0.000000 23 H 5.764023 2.496570 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 0.703182 0.770550 1.434383 2 6 0 1.094240 1.354813 0.100916 3 6 0 1.094107 -1.354816 0.101094 4 6 0 0.703017 -0.770404 1.434457 5 1 0 1.421942 1.142276 2.194378 6 1 0 -0.288156 1.160540 1.741193 7 1 0 1.421533 -1.142250 2.194616 8 1 0 -0.288466 -1.160135 1.741148 9 6 0 2.023532 0.703051 -0.702580 10 6 0 2.023509 -0.703251 -0.702433 11 1 0 0.934869 -2.428692 0.008390 12 1 0 0.934967 2.428677 0.008098 13 6 0 -0.628246 -0.700440 -0.996199 14 1 0 -0.367851 -1.416609 -1.752207 15 6 0 -0.628169 0.700446 -0.996182 16 1 0 -0.367947 1.416519 -1.752349 17 6 0 -2.361430 0.000022 0.359002 18 8 0 -1.697346 1.165043 -0.198739 19 8 0 -1.697381 -1.165021 -0.198773 20 1 0 -3.403336 0.000036 0.011930 21 1 0 -2.218631 -0.000009 1.447240 22 1 0 2.618212 -1.248462 -1.428413 23 1 0 2.618235 1.248108 -1.428675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000795 1.0977843 1.0231518 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3641083333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543299937175E-02 A.U. after 2 cycles NFock= 1 Conv=0.24D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.31D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.64D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.48D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.73D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.03D-09 Max=5.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97185 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62453 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50338 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16612 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258264 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080770 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080851 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258248 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862207 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857450 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862209 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.201395 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.201333 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870184 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870182 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993065 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823249 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993094 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823259 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.791313 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425851 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425825 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871850 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876214 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857870 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857863 Mulliken charges: 1 1 C -0.258264 2 C -0.080770 3 C -0.080851 4 C -0.258248 5 H 0.137793 6 H 0.142550 7 H 0.137791 8 H 0.142547 9 C -0.201395 10 C -0.201333 11 H 0.129816 12 H 0.129818 13 C 0.006935 14 H 0.176751 15 C 0.006906 16 H 0.176741 17 C 0.208687 18 O -0.425851 19 O -0.425825 20 H 0.128150 21 H 0.123786 22 H 0.142130 23 H 0.142137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022078 2 C 0.049049 3 C 0.048966 4 C 0.022089 9 C -0.059259 10 C -0.059204 13 C 0.183686 15 C 0.183647 17 C 0.460623 18 O -0.425851 19 O -0.425825 APT charges: 1 1 C -0.258917 2 C -0.040471 3 C -0.040601 4 C -0.258902 5 H 0.131495 6 H 0.127614 7 H 0.131498 8 H 0.127607 9 C -0.239842 10 C -0.239673 11 H 0.120341 12 H 0.120351 13 C 0.173905 14 H 0.142946 15 C 0.173794 16 H 0.142940 17 C 0.403202 18 O -0.611925 19 O -0.611965 20 H 0.102911 21 H 0.065659 22 H 0.168963 23 H 0.168972 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000193 2 C 0.079880 3 C 0.079740 4 C 0.000203 9 C -0.070870 10 C -0.070710 13 C 0.316850 15 C 0.316735 17 C 0.571773 18 O -0.611925 19 O -0.611965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= -0.0001 Z= 0.2345 Tot= 0.2441 N-N= 3.833641083333D+02 E-N=-6.904621211881D+02 KE=-3.754904171431D+01 Exact polarizability: 101.013 0.001 86.915 -7.299 -0.001 62.027 Approx polarizability: 81.526 0.002 83.841 -10.162 -0.001 46.265 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 --- -959.6078 -2.4318 -1.6297 -0.5855 -0.0081 1.3220 Low frequencies --- 3.4270 90.7227 111.6777 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9798103 7.8838530 13.0179806 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 -- -959.6078 90.7227 111.6777 Red. masses -- 6.6443 4.4324 5.2233 Frc consts -- 3.6048 0.0215 0.0384 IR Inten -- 15.8172 0.2281 0.6992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.08 0.15 -0.02 0.00 -0.01 0.06 2 6 0.31 0.07 0.12 0.20 0.07 -0.01 0.23 0.09 0.19 3 6 0.31 -0.07 0.12 -0.20 0.07 0.01 -0.23 0.09 -0.19 4 6 -0.01 0.00 -0.02 -0.08 0.15 0.02 0.00 -0.01 -0.06 5 1 -0.04 -0.02 0.04 0.07 0.10 0.02 -0.15 -0.07 0.23 6 1 -0.01 0.01 -0.07 0.10 0.26 -0.08 -0.06 -0.04 -0.09 7 1 -0.04 0.02 0.04 -0.07 0.10 -0.02 0.15 -0.07 -0.23 8 1 -0.01 -0.01 -0.07 -0.10 0.26 0.08 0.06 -0.04 0.09 9 6 -0.04 0.11 0.05 0.08 -0.07 -0.02 0.09 0.06 0.09 10 6 -0.04 -0.11 0.05 -0.08 -0.07 0.02 -0.09 0.06 -0.09 11 1 0.01 -0.02 0.02 -0.29 0.07 0.07 -0.23 0.09 -0.21 12 1 0.01 0.02 0.02 0.29 0.07 -0.07 0.23 0.09 0.21 13 6 -0.26 0.14 -0.19 0.05 0.04 -0.05 0.05 -0.11 0.10 14 1 0.30 -0.13 0.28 0.03 0.16 -0.18 -0.21 -0.12 -0.01 15 6 -0.26 -0.14 -0.19 -0.05 0.04 0.05 -0.05 -0.11 -0.10 16 1 0.30 0.13 0.28 -0.03 0.16 0.18 0.21 -0.12 0.01 17 6 -0.02 0.00 0.01 0.00 -0.18 0.00 0.00 0.02 0.00 18 8 0.00 0.01 0.01 -0.01 -0.09 0.17 -0.03 -0.03 -0.18 19 8 0.00 -0.01 0.01 0.01 -0.09 -0.17 0.03 -0.03 0.18 20 1 -0.02 0.00 0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 21 1 -0.01 0.00 0.01 0.00 -0.32 0.00 0.00 0.21 0.00 22 1 -0.15 0.05 -0.16 -0.13 -0.16 0.05 -0.15 0.07 -0.14 23 1 -0.15 -0.05 -0.16 0.13 -0.16 -0.05 0.15 0.07 0.14 4 5 6 A A A Frequencies -- 166.4803 207.8614 214.5304 Red. masses -- 2.4613 4.3844 1.9819 Frc consts -- 0.0402 0.1116 0.0537 IR Inten -- 8.9409 9.8807 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.01 0.20 0.00 0.13 0.15 0.01 0.05 2 6 -0.04 0.00 0.00 0.01 0.00 0.08 -0.01 0.03 0.01 3 6 -0.04 0.00 0.00 0.01 0.00 0.08 0.01 0.03 -0.01 4 6 -0.08 0.00 -0.01 0.20 0.00 0.13 -0.15 0.01 -0.05 5 1 -0.08 -0.01 0.00 0.32 0.00 0.03 0.41 -0.19 -0.09 6 1 -0.07 0.02 -0.02 0.25 -0.01 0.27 0.30 0.17 0.29 7 1 -0.08 0.01 0.00 0.32 0.00 0.03 -0.41 -0.19 0.09 8 1 -0.07 -0.02 -0.02 0.24 0.01 0.27 -0.30 0.17 -0.30 9 6 -0.01 0.00 0.04 -0.07 0.00 -0.03 -0.03 0.06 -0.02 10 6 -0.01 0.00 0.04 -0.07 0.00 -0.03 0.03 0.06 0.02 11 1 -0.05 0.00 -0.01 -0.01 0.00 0.10 0.10 0.02 -0.01 12 1 -0.05 0.00 -0.01 -0.01 0.00 0.10 -0.10 0.02 0.01 13 6 0.00 0.00 -0.07 0.02 0.00 0.04 -0.02 -0.08 0.01 14 1 -0.01 0.00 -0.07 0.09 0.01 0.05 -0.04 -0.11 0.03 15 6 0.00 0.00 -0.07 0.02 0.00 0.04 0.02 -0.08 -0.01 16 1 -0.01 0.00 -0.07 0.09 -0.01 0.05 0.04 -0.11 -0.03 17 6 0.22 0.00 0.20 -0.01 0.00 -0.01 0.00 0.01 0.00 18 8 0.01 0.00 -0.07 -0.15 -0.01 -0.19 0.06 -0.02 0.00 19 8 0.01 0.00 -0.07 -0.15 0.01 -0.19 -0.06 -0.02 0.00 20 1 0.09 0.00 0.61 -0.09 0.00 0.25 0.00 0.06 0.00 21 1 0.65 0.00 0.15 0.27 0.00 -0.05 0.00 0.01 0.00 22 1 0.02 0.00 0.06 -0.17 0.00 -0.11 0.08 0.07 0.06 23 1 0.02 0.00 0.06 -0.17 0.00 -0.11 -0.08 0.07 -0.06 7 8 9 A A A Frequencies -- 226.8300 258.4686 357.8295 Red. masses -- 4.7565 4.7866 2.7924 Frc consts -- 0.1442 0.1884 0.2107 IR Inten -- 0.4109 0.8417 1.8010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 -0.02 -0.01 0.00 -0.11 -0.11 0.00 -0.02 2 6 -0.01 0.04 0.02 0.09 -0.01 -0.09 0.11 0.02 0.05 3 6 0.01 0.04 -0.02 0.09 0.01 -0.09 0.11 -0.02 0.05 4 6 0.12 0.04 0.02 -0.01 0.00 -0.11 -0.11 0.00 -0.02 5 1 -0.30 0.18 0.09 -0.06 0.00 -0.06 -0.30 0.01 0.15 6 1 -0.22 -0.09 -0.18 -0.02 0.01 -0.17 -0.19 0.00 -0.24 7 1 0.30 0.18 -0.09 -0.06 0.00 -0.06 -0.30 -0.01 0.15 8 1 0.22 -0.09 0.18 -0.02 -0.01 -0.17 -0.19 0.00 -0.24 9 6 0.01 0.07 0.03 0.24 0.00 0.07 -0.06 0.00 -0.13 10 6 -0.01 0.07 -0.03 0.24 0.00 0.07 -0.06 0.00 -0.13 11 1 0.04 0.04 0.00 0.11 0.01 -0.12 0.26 -0.05 0.14 12 1 -0.04 0.04 0.00 0.11 -0.01 -0.12 0.26 0.05 0.14 13 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 0.11 -0.01 0.13 14 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 0.13 0.00 0.13 15 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 0.11 0.01 0.13 16 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 0.13 0.00 0.13 17 6 0.00 0.06 0.00 -0.10 0.00 0.09 0.01 0.00 0.02 18 8 0.25 -0.02 0.13 -0.19 -0.01 -0.04 -0.02 -0.01 -0.03 19 8 -0.26 -0.02 -0.13 -0.19 0.01 -0.04 -0.02 0.01 -0.03 20 1 0.00 0.31 0.00 -0.16 0.00 0.28 -0.01 0.00 0.09 21 1 0.00 -0.08 0.00 0.09 0.00 0.07 0.08 0.00 0.01 22 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 -0.18 0.00 -0.23 23 1 0.04 0.09 0.07 0.40 0.01 0.21 -0.18 0.00 -0.23 10 11 12 A A A Frequencies -- 452.5179 517.8693 558.2038 Red. masses -- 2.6287 4.4169 4.9175 Frc consts -- 0.3171 0.6979 0.9028 IR Inten -- 1.7752 0.6697 0.0534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.01 -0.04 0.17 0.17 -0.02 0.09 0.09 2 6 -0.08 -0.02 -0.04 -0.04 -0.03 0.13 -0.08 -0.05 0.05 3 6 0.08 -0.02 0.04 0.04 -0.03 -0.13 0.08 -0.05 -0.05 4 6 0.00 0.05 -0.01 0.04 0.17 -0.17 0.02 0.09 -0.09 5 1 0.12 0.05 -0.10 -0.10 0.14 0.23 0.10 0.05 0.01 6 1 0.06 0.08 0.13 -0.06 0.12 0.17 0.04 0.10 0.24 7 1 -0.12 0.05 0.10 0.10 0.14 -0.23 -0.10 0.05 -0.01 8 1 -0.06 0.08 -0.13 0.06 0.12 -0.17 -0.04 0.10 -0.24 9 6 0.14 0.00 0.15 -0.16 -0.13 0.04 -0.03 -0.11 0.15 10 6 -0.14 0.00 -0.15 0.16 -0.13 -0.04 0.03 -0.11 -0.15 11 1 0.03 -0.01 0.07 -0.09 -0.01 -0.01 0.11 -0.07 0.11 12 1 -0.03 -0.01 -0.07 0.09 -0.01 0.01 -0.11 -0.07 -0.11 13 6 -0.10 -0.01 -0.08 -0.12 -0.01 -0.13 0.23 0.00 0.22 14 1 -0.04 -0.03 -0.03 -0.16 0.03 -0.16 0.25 -0.05 0.24 15 6 0.10 -0.01 0.08 0.12 -0.01 0.13 -0.23 0.00 -0.22 16 1 0.04 -0.03 0.03 0.16 0.03 0.16 -0.25 -0.05 -0.24 17 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 -0.02 -0.02 -0.03 -0.01 -0.01 -0.04 0.02 0.04 0.08 19 8 0.02 -0.02 0.03 0.01 -0.01 0.04 -0.02 0.04 -0.08 20 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 1 -0.42 0.06 -0.43 0.37 -0.06 0.10 -0.07 0.00 -0.30 23 1 0.42 0.06 0.43 -0.37 -0.06 -0.10 0.07 0.00 0.30 13 14 15 A A A Frequencies -- 571.8408 696.3220 770.5158 Red. masses -- 5.9364 6.8908 5.6680 Frc consts -- 1.1437 1.9685 1.9826 IR Inten -- 1.9404 0.6821 4.7849 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.19 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 2 6 -0.03 0.35 -0.03 0.00 -0.02 -0.01 -0.04 0.07 -0.02 3 6 -0.03 -0.35 -0.03 0.00 0.02 -0.01 0.04 0.07 0.02 4 6 0.05 -0.04 -0.19 -0.02 0.00 -0.01 0.01 -0.02 0.03 5 1 0.16 -0.12 -0.20 0.03 -0.03 -0.03 0.09 -0.04 -0.11 6 1 0.09 -0.05 0.02 0.02 0.05 0.04 0.02 -0.03 0.08 7 1 0.16 0.12 -0.20 0.03 0.03 -0.03 -0.09 -0.04 0.11 8 1 0.09 0.05 0.02 0.02 -0.05 0.04 -0.02 -0.04 -0.07 9 6 -0.15 0.02 0.16 0.01 0.00 -0.01 -0.06 -0.04 0.03 10 6 -0.15 -0.02 0.16 0.01 0.00 -0.01 0.06 -0.04 -0.03 11 1 0.02 -0.33 -0.04 -0.05 0.03 -0.04 -0.31 0.13 -0.18 12 1 0.02 0.33 -0.04 -0.05 -0.03 -0.04 0.31 0.13 0.18 13 6 0.07 0.00 0.09 -0.14 -0.02 0.14 -0.12 0.25 0.17 14 1 0.11 0.03 0.08 0.17 0.31 -0.08 -0.14 0.27 0.15 15 6 0.07 0.00 0.09 -0.14 0.02 0.14 0.12 0.25 -0.17 16 1 0.11 -0.03 0.08 0.17 -0.31 -0.08 0.15 0.27 -0.15 17 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 -0.17 0.00 18 8 0.01 0.00 -0.01 -0.01 0.37 0.00 0.16 -0.15 -0.10 19 8 0.01 -0.01 -0.01 -0.01 -0.37 0.00 -0.16 -0.15 0.10 20 1 0.02 0.00 -0.01 0.24 0.00 -0.19 0.00 0.13 0.00 21 1 0.02 0.00 -0.01 0.36 0.00 -0.21 0.00 0.09 0.00 22 1 0.00 0.19 0.11 0.01 -0.01 0.00 0.00 -0.03 -0.08 23 1 0.00 -0.19 0.11 0.01 0.01 0.00 0.00 -0.03 0.08 16 17 18 A A A Frequencies -- 772.0547 792.4415 829.4580 Red. masses -- 1.2639 1.1543 2.3446 Frc consts -- 0.4439 0.4271 0.9504 IR Inten -- 8.7312 63.8867 11.0561 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 2 6 0.00 0.04 0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 3 6 0.00 -0.04 0.01 0.02 -0.02 0.02 0.03 0.12 0.02 4 6 0.09 0.00 0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 5 1 -0.30 0.25 0.22 0.11 -0.09 -0.06 0.16 -0.05 -0.24 6 1 -0.15 -0.24 -0.31 0.06 0.09 0.12 0.04 -0.05 0.09 7 1 -0.30 -0.25 0.23 0.11 0.09 -0.06 -0.16 -0.05 0.24 8 1 -0.15 0.24 -0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 9 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 10 6 -0.01 0.01 0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 11 1 0.06 -0.05 0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 12 1 0.06 0.05 0.04 0.39 0.09 0.24 0.30 0.17 0.13 13 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 14 1 -0.22 0.08 -0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 15 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 16 1 -0.22 -0.08 -0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 18 8 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 19 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 20 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.00 21 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 1 0.07 0.01 0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 23 1 0.07 -0.01 0.07 0.33 0.05 0.30 0.02 -0.03 0.16 19 20 21 A A A Frequencies -- 858.9292 860.6524 933.2988 Red. masses -- 1.3223 1.1745 1.7243 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.5020 19.4816 3.0717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.03 0.01 0.00 0.06 -0.03 -0.04 2 6 -0.01 -0.07 -0.01 0.03 0.03 0.01 0.01 0.08 0.01 3 6 0.01 -0.07 0.01 0.03 -0.03 0.01 -0.01 0.08 -0.01 4 6 0.00 0.02 -0.01 -0.03 -0.01 0.00 -0.06 -0.03 0.04 5 1 0.00 0.06 -0.01 0.08 -0.13 -0.02 -0.07 -0.04 0.07 6 1 0.00 0.04 0.01 0.05 0.12 0.09 -0.01 -0.06 -0.20 7 1 0.00 0.06 0.01 0.08 0.13 -0.02 0.07 -0.04 -0.07 8 1 0.00 0.04 -0.01 0.05 -0.12 0.09 0.01 -0.06 0.20 9 6 0.03 0.03 -0.02 0.05 -0.01 0.03 0.01 -0.04 0.12 10 6 -0.03 0.03 0.02 0.05 0.01 0.03 -0.01 -0.04 -0.12 11 1 0.20 -0.10 0.09 0.16 -0.04 0.03 0.43 -0.02 0.30 12 1 -0.20 -0.10 -0.09 0.16 0.04 0.03 -0.43 -0.02 -0.30 13 6 0.06 0.01 0.02 0.00 -0.02 -0.01 -0.02 0.02 -0.01 14 1 -0.42 0.27 -0.41 -0.36 0.16 -0.32 -0.05 -0.01 0.01 15 6 -0.06 0.01 -0.02 0.00 0.02 -0.01 0.02 0.02 0.01 16 1 0.42 0.27 0.41 -0.36 -0.16 -0.32 0.05 -0.01 -0.01 17 6 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 18 8 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 19 8 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 20 1 0.00 0.08 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 21 1 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 22 1 0.01 0.04 0.05 -0.28 0.06 -0.28 0.31 -0.08 0.18 23 1 -0.01 0.04 -0.05 -0.28 -0.06 -0.28 -0.31 -0.08 -0.18 22 23 24 A A A Frequencies -- 945.8554 957.8757 978.2369 Red. masses -- 1.4046 1.4636 2.1226 Frc consts -- 0.7404 0.7912 1.1968 IR Inten -- 0.1624 1.4354 45.9705 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 -0.06 0.01 -0.02 0.00 0.00 0.01 2 6 -0.06 -0.05 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 3 6 -0.06 0.05 -0.01 0.01 -0.04 0.00 0.00 0.01 0.00 4 6 0.03 0.05 -0.05 0.06 0.01 0.02 0.00 0.00 -0.01 5 1 -0.01 0.08 -0.08 0.13 0.03 -0.18 -0.03 -0.02 0.03 6 1 -0.02 -0.15 -0.05 0.03 0.04 0.18 0.00 -0.02 0.00 7 1 -0.01 -0.08 -0.08 -0.13 0.03 0.18 0.03 -0.02 -0.03 8 1 -0.02 0.15 -0.05 -0.03 0.04 -0.18 0.00 -0.02 0.00 9 6 0.02 -0.01 0.06 0.10 0.03 0.07 0.01 0.00 0.01 10 6 0.02 0.01 0.06 -0.10 0.03 -0.07 -0.01 0.00 -0.01 11 1 0.41 -0.05 0.32 -0.26 0.02 -0.14 0.05 0.00 0.05 12 1 0.41 0.05 0.32 0.26 0.02 0.14 -0.05 0.00 -0.05 13 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.03 0.01 -0.03 14 1 0.13 -0.18 0.19 0.02 -0.03 0.03 0.43 0.29 -0.14 15 6 -0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.03 0.01 0.03 16 1 0.13 0.18 0.19 -0.02 -0.03 -0.03 -0.43 0.29 0.14 17 6 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.23 0.00 18 8 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.13 -0.01 19 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.13 0.01 20 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.56 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 22 1 -0.25 0.01 -0.16 0.40 -0.01 0.38 0.03 -0.02 0.04 23 1 -0.25 -0.01 -0.16 -0.40 -0.01 -0.38 -0.03 -0.02 -0.04 25 26 27 A A A Frequencies -- 986.9210 1001.0127 1008.2439 Red. masses -- 1.4889 2.3658 1.6368 Frc consts -- 0.8544 1.3967 0.9803 IR Inten -- 1.2124 10.6455 2.0296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.16 0.13 0.13 0.01 -0.04 2 6 0.00 0.00 0.00 -0.02 0.07 -0.09 -0.06 -0.07 -0.01 3 6 0.00 0.00 0.00 -0.02 -0.07 -0.09 0.06 -0.07 0.01 4 6 0.00 0.00 0.00 -0.03 -0.16 0.13 -0.13 0.01 0.04 5 1 -0.01 0.01 0.01 -0.04 0.24 0.05 -0.15 0.12 0.14 6 1 0.00 0.01 0.00 -0.03 0.13 0.09 0.01 0.13 -0.43 7 1 -0.01 -0.01 0.01 -0.04 -0.24 0.05 0.15 0.12 -0.14 8 1 0.00 -0.01 0.00 -0.03 -0.13 0.08 -0.01 0.13 0.43 9 6 0.00 0.00 0.00 0.04 -0.02 -0.01 -0.02 0.02 0.05 10 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.02 0.02 -0.05 11 1 0.00 0.00 -0.01 0.33 -0.11 -0.25 -0.28 0.02 -0.25 12 1 0.00 0.00 -0.01 0.33 0.11 -0.25 0.28 0.02 0.25 13 6 -0.01 0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.01 0.00 14 1 0.01 0.01 0.00 0.09 -0.26 0.24 0.01 0.01 -0.02 15 6 -0.01 0.00 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.00 16 1 0.01 -0.01 0.00 0.09 0.26 0.24 -0.01 0.02 0.02 17 6 0.13 0.00 0.14 0.03 0.00 -0.03 0.00 0.01 0.00 18 8 -0.03 0.00 -0.04 -0.01 0.01 0.02 0.00 0.00 0.00 19 8 -0.03 0.00 -0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 20 1 0.32 0.00 -0.62 0.02 0.00 0.00 0.00 0.01 0.00 21 1 -0.66 0.00 0.18 0.06 0.00 -0.03 0.00 0.01 0.00 22 1 0.00 0.00 0.00 -0.01 0.13 -0.14 0.15 0.20 -0.07 23 1 0.00 0.00 0.00 -0.01 -0.13 -0.14 -0.15 0.20 0.07 28 29 30 A A A Frequencies -- 1029.7620 1045.1196 1052.9684 Red. masses -- 1.0700 1.8259 2.1234 Frc consts -- 0.6685 1.1751 1.3871 IR Inten -- 0.3705 41.2190 14.0653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.04 -0.02 0.13 2 6 0.00 -0.01 0.01 0.02 0.00 0.03 -0.08 0.08 -0.11 3 6 0.00 -0.01 -0.01 0.02 0.00 0.03 0.08 0.08 0.11 4 6 0.00 0.00 0.01 0.00 0.02 -0.02 -0.04 -0.01 -0.13 5 1 0.01 0.00 -0.02 -0.01 -0.14 0.06 -0.18 -0.13 0.32 6 1 0.01 0.02 0.00 0.02 0.03 -0.03 -0.08 -0.26 0.04 7 1 -0.01 0.00 0.02 -0.01 0.14 0.06 0.18 -0.13 -0.32 8 1 -0.01 0.02 0.00 0.02 -0.03 -0.03 0.08 -0.26 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 11 1 0.01 -0.01 -0.01 -0.16 0.03 -0.01 -0.23 0.12 -0.05 12 1 -0.01 -0.01 0.01 -0.16 -0.03 -0.01 0.23 0.12 0.05 13 6 -0.01 0.00 0.02 0.00 -0.03 0.01 0.05 -0.02 -0.01 14 1 -0.07 -0.06 0.05 -0.41 -0.40 0.21 -0.05 0.01 -0.06 15 6 0.01 0.00 -0.02 0.00 0.03 0.01 -0.05 -0.02 0.01 16 1 0.07 -0.06 -0.05 -0.41 0.40 0.22 0.05 0.01 0.06 17 6 0.00 -0.03 0.00 0.17 0.00 -0.14 0.00 -0.04 0.00 18 8 -0.02 0.02 -0.02 -0.06 -0.05 0.04 0.02 0.02 -0.02 19 8 0.02 0.02 0.02 -0.06 0.05 0.04 -0.02 0.02 0.02 20 1 0.00 0.62 0.00 0.14 0.00 -0.13 0.00 0.09 0.00 21 1 0.00 -0.77 0.00 0.16 0.00 -0.11 0.00 -0.05 0.00 22 1 0.00 0.02 -0.01 0.02 -0.02 0.03 -0.08 -0.30 0.21 23 1 0.00 0.02 0.01 0.02 0.02 0.03 0.08 -0.30 -0.21 31 32 33 A A A Frequencies -- 1068.6728 1086.3319 1108.8435 Red. masses -- 4.2515 3.3637 1.4942 Frc consts -- 2.8608 2.3388 1.0824 IR Inten -- 1.8267 30.9681 2.3784 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.01 -0.01 -0.01 0.05 0.05 -0.04 2 6 -0.02 0.03 -0.02 0.00 0.03 0.03 -0.01 -0.07 0.02 3 6 0.02 0.03 0.02 0.00 -0.03 0.03 -0.01 0.07 0.02 4 6 -0.02 0.00 -0.03 0.01 0.01 -0.01 0.05 -0.05 -0.04 5 1 -0.04 -0.03 0.08 -0.02 -0.31 0.18 -0.03 -0.28 0.19 6 1 -0.02 -0.06 -0.01 0.04 0.16 -0.11 0.07 0.35 -0.31 7 1 0.04 -0.03 -0.08 -0.02 0.31 0.18 -0.03 0.28 0.19 8 1 0.02 -0.06 0.01 0.04 -0.16 -0.11 0.07 -0.35 -0.31 9 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.06 0.04 10 6 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.06 0.06 0.04 11 1 -0.04 0.04 -0.04 -0.16 0.00 0.02 0.22 0.05 -0.27 12 1 0.04 0.04 0.04 -0.16 0.00 0.02 0.22 -0.05 -0.27 13 6 -0.16 -0.03 0.21 0.15 -0.04 -0.15 -0.03 0.00 0.01 14 1 -0.48 0.09 -0.10 -0.02 -0.38 0.12 0.06 0.04 0.01 15 6 0.16 -0.03 -0.21 0.15 0.04 -0.15 -0.03 0.00 0.01 16 1 0.48 0.09 0.10 -0.02 0.38 0.12 0.06 -0.04 0.01 17 6 0.00 0.22 0.00 -0.12 0.00 0.11 0.00 0.00 0.00 18 8 -0.14 -0.05 0.12 -0.07 0.17 0.04 0.02 -0.02 -0.01 19 8 0.14 -0.05 -0.12 -0.07 -0.17 0.04 0.02 0.02 -0.01 20 1 0.00 -0.36 0.00 -0.12 0.00 0.16 0.01 0.00 -0.02 21 1 0.00 -0.22 0.00 -0.21 0.00 0.10 0.03 0.00 -0.01 22 1 -0.03 -0.08 0.03 0.01 -0.01 0.00 -0.04 0.01 0.09 23 1 0.03 -0.08 -0.03 0.01 0.01 0.00 -0.04 -0.01 0.09 34 35 36 A A A Frequencies -- 1142.5847 1143.5623 1168.6033 Red. masses -- 1.1135 1.4774 2.0586 Frc consts -- 0.8565 1.1383 1.6564 IR Inten -- 1.0344 15.3282 118.7738 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.01 0.01 -0.04 0.05 0.01 0.03 -0.01 2 6 0.01 0.00 0.02 -0.05 0.06 -0.06 -0.01 0.01 0.02 3 6 -0.01 0.00 -0.02 -0.05 -0.06 -0.06 -0.01 -0.01 0.02 4 6 -0.06 0.00 -0.01 0.01 0.04 0.05 0.01 -0.03 -0.01 5 1 0.01 0.50 -0.19 -0.11 -0.33 0.29 -0.01 -0.04 0.03 6 1 -0.07 -0.41 0.13 0.05 0.22 -0.13 -0.01 -0.02 0.02 7 1 -0.01 0.51 0.20 -0.11 0.33 0.28 -0.01 0.04 0.03 8 1 0.07 -0.41 -0.13 0.05 -0.22 -0.13 -0.01 0.02 0.02 9 6 0.00 0.00 0.00 0.05 0.04 -0.02 0.02 0.01 -0.01 10 6 0.00 0.00 0.00 0.05 -0.04 -0.02 0.02 -0.01 -0.01 11 1 0.05 0.00 -0.08 -0.13 -0.07 0.36 0.03 -0.02 -0.02 12 1 -0.05 0.00 0.09 -0.13 0.07 0.36 0.03 0.02 -0.02 13 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.05 0.00 -0.06 14 1 0.01 -0.02 0.02 0.16 0.06 0.02 0.44 0.33 -0.20 15 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.05 0.00 -0.06 16 1 0.00 -0.02 -0.02 0.16 -0.06 0.02 0.44 -0.33 -0.20 17 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.11 0.00 -0.09 18 8 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.11 -0.04 0.09 19 8 0.00 0.00 0.00 0.02 0.03 -0.01 -0.11 0.04 0.09 20 1 0.00 0.01 0.00 0.01 0.00 -0.03 0.03 0.00 0.05 21 1 0.00 0.00 0.00 0.04 0.00 -0.01 -0.04 0.00 -0.03 22 1 -0.01 -0.02 0.01 0.06 0.11 -0.12 -0.13 -0.30 0.08 23 1 0.01 -0.02 -0.01 0.06 -0.11 -0.12 -0.13 0.30 0.08 37 38 39 A A A Frequencies -- 1173.5801 1189.6887 1192.1863 Red. masses -- 1.3209 1.0305 1.3216 Frc consts -- 1.0719 0.8593 1.1068 IR Inten -- 54.8593 0.2400 0.7285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.02 -0.03 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 3 6 0.02 0.03 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.05 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 0.03 0.06 -0.07 0.00 -0.05 0.03 0.02 0.01 -0.01 6 1 0.00 0.01 -0.02 -0.04 -0.18 0.06 -0.01 -0.01 0.00 7 1 0.03 -0.06 -0.07 0.00 -0.05 -0.03 -0.02 0.01 0.01 8 1 0.00 -0.01 -0.02 0.04 -0.18 -0.06 0.01 -0.01 0.00 9 6 -0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 -0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.04 -0.04 -0.30 -0.01 0.49 0.01 0.00 -0.02 12 1 0.00 -0.04 -0.03 0.30 -0.01 -0.49 -0.01 0.00 0.02 13 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.05 -0.06 0.04 14 1 0.10 0.10 -0.08 -0.01 0.01 -0.01 0.38 0.39 -0.22 15 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.05 -0.06 -0.04 16 1 0.10 -0.10 -0.08 0.01 0.01 0.01 -0.38 0.39 0.22 17 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 -0.03 0.00 18 8 -0.04 -0.01 0.03 0.00 0.00 0.00 0.03 0.05 -0.03 19 8 -0.04 0.01 0.03 0.00 0.00 0.00 -0.03 0.05 0.03 20 1 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.38 0.00 21 1 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.38 0.00 22 1 0.25 0.60 -0.17 0.13 0.31 -0.11 0.00 0.00 0.00 23 1 0.25 -0.60 -0.17 -0.13 0.31 0.11 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1201.3567 1271.8317 1282.0734 Red. masses -- 1.0819 1.1163 1.3947 Frc consts -- 0.9200 1.0639 1.3507 IR Inten -- 8.0365 15.4801 2.9397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.02 -0.03 -0.06 0.00 0.12 -0.01 2 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 3 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.02 4 6 0.00 -0.04 0.01 -0.02 -0.03 0.06 0.00 -0.12 -0.01 5 1 0.11 0.32 -0.23 -0.38 0.18 0.23 0.23 -0.24 -0.08 6 1 0.04 0.37 -0.29 0.24 0.19 0.41 -0.19 -0.29 -0.17 7 1 0.11 -0.32 -0.23 0.38 0.18 -0.23 0.23 0.24 -0.08 8 1 0.04 -0.37 -0.29 -0.24 0.19 -0.41 -0.19 0.29 -0.17 9 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 10 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 11 1 -0.14 0.00 0.28 -0.02 0.00 0.04 -0.08 0.01 0.20 12 1 -0.14 0.00 0.28 0.02 0.00 -0.04 -0.08 -0.01 0.20 13 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 14 1 -0.06 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 15 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 16 1 -0.06 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.10 0.00 0.38 21 1 0.01 0.00 0.00 0.00 -0.06 0.00 -0.39 0.00 0.03 22 1 -0.02 -0.05 0.03 0.00 0.00 0.00 0.06 0.11 -0.04 23 1 -0.02 0.05 0.03 0.00 0.00 0.00 0.06 -0.11 -0.04 43 44 45 A A A Frequencies -- 1284.7760 1287.6860 1301.6416 Red. masses -- 1.5404 1.1840 1.5575 Frc consts -- 1.4981 1.1567 1.5548 IR Inten -- 5.0909 36.5210 5.4376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.06 0.02 0.04 -0.07 0.00 -0.01 0.00 2 6 0.01 0.03 -0.04 0.00 -0.02 0.02 -0.01 -0.01 0.02 3 6 0.01 -0.03 -0.04 0.00 0.02 0.02 0.01 -0.01 -0.02 4 6 -0.01 0.12 0.06 0.02 -0.04 -0.07 0.00 -0.01 0.00 5 1 0.07 0.03 -0.08 -0.30 0.18 0.18 0.05 0.02 -0.05 6 1 0.00 0.09 -0.16 0.19 0.18 0.34 -0.02 0.02 -0.09 7 1 0.07 -0.03 -0.08 -0.30 -0.18 0.18 -0.05 0.02 0.05 8 1 0.00 -0.09 -0.16 0.19 -0.18 0.34 0.02 0.02 0.09 9 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 10 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 11 1 0.11 -0.02 -0.23 -0.05 0.01 0.12 -0.05 -0.01 0.09 12 1 0.11 0.02 -0.23 -0.05 -0.01 0.12 0.05 -0.01 -0.09 13 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.06 0.05 -0.05 14 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 -0.11 -0.15 0.09 15 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.06 0.05 0.05 16 1 -0.03 0.01 0.02 -0.02 0.01 0.01 0.11 -0.15 -0.09 17 6 0.06 0.00 -0.05 0.03 0.00 -0.03 0.00 0.14 0.00 18 8 0.01 0.01 -0.01 0.01 0.00 -0.01 0.05 -0.04 -0.03 19 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.05 -0.04 0.03 20 1 -0.15 0.00 0.56 -0.10 0.00 0.35 0.00 -0.64 0.00 21 1 -0.58 0.00 0.04 -0.36 0.00 0.02 0.00 -0.61 0.00 22 1 -0.07 -0.14 0.05 0.03 0.06 -0.02 -0.06 -0.13 0.05 23 1 -0.07 0.14 0.05 0.03 -0.06 -0.02 0.06 -0.13 -0.05 46 47 48 A A A Frequencies -- 1305.0237 1346.7254 1384.7077 Red. masses -- 1.3365 1.8655 4.6606 Frc consts -- 1.3410 1.9934 5.2651 IR Inten -- 0.2884 20.1939 28.2939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 -0.04 -0.11 0.13 0.01 0.03 0.03 2 6 0.04 0.02 -0.07 0.03 0.05 -0.07 0.01 -0.08 -0.15 3 6 -0.04 0.02 0.07 -0.03 0.05 0.07 0.01 0.08 -0.15 4 6 0.01 0.04 0.00 0.04 -0.11 -0.13 0.01 -0.03 0.03 5 1 -0.03 -0.16 0.10 0.01 0.39 -0.19 -0.09 -0.22 0.21 6 1 -0.03 -0.16 0.13 0.09 0.42 -0.17 -0.01 -0.13 0.12 7 1 0.03 -0.16 -0.10 -0.01 0.39 0.19 -0.09 0.22 0.21 8 1 0.03 -0.16 -0.13 -0.09 0.42 0.17 -0.01 0.13 0.12 9 6 0.03 -0.06 -0.02 0.01 -0.03 0.00 -0.07 0.16 0.06 10 6 -0.03 -0.06 0.02 -0.01 -0.03 0.00 -0.07 -0.16 0.06 11 1 0.21 0.01 -0.33 0.02 0.03 0.01 0.19 0.02 0.08 12 1 -0.21 0.01 0.33 -0.02 0.03 -0.01 0.19 -0.02 0.08 13 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.10 0.30 0.02 14 1 -0.04 -0.04 0.02 -0.01 0.00 -0.01 -0.38 0.11 0.02 15 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.10 -0.30 0.02 16 1 0.04 -0.04 -0.02 0.01 0.00 0.01 -0.38 -0.11 0.02 17 6 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 18 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.03 0.01 19 8 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 0.01 20 1 0.00 -0.16 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 22 1 0.20 0.41 -0.15 0.10 0.20 -0.07 0.02 -0.06 0.07 23 1 -0.20 0.41 0.15 -0.10 0.20 0.07 0.02 0.06 0.07 49 50 51 A A A Frequencies -- 1443.8453 1549.3491 1598.2788 Red. masses -- 3.5465 8.6816 7.9378 Frc consts -- 4.3560 12.2786 11.9468 IR Inten -- 2.2942 20.7776 6.8975 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 0.00 0.02 0.02 0.02 -0.01 -0.05 2 6 -0.14 0.01 0.18 0.12 -0.13 -0.16 -0.24 0.15 0.28 3 6 -0.14 -0.01 0.18 0.12 0.13 -0.16 0.24 0.15 -0.28 4 6 0.02 0.01 -0.04 0.00 -0.02 0.02 -0.02 -0.01 0.05 5 1 0.03 0.08 -0.07 -0.04 -0.10 0.09 0.04 0.05 -0.05 6 1 0.01 0.13 -0.15 0.01 -0.10 0.11 -0.02 0.10 -0.16 7 1 0.03 -0.08 -0.07 -0.04 0.10 0.09 -0.04 0.05 0.05 8 1 0.01 -0.13 -0.15 0.01 0.10 0.11 0.02 0.10 0.16 9 6 0.07 0.23 -0.07 -0.14 0.35 0.11 0.26 -0.19 -0.23 10 6 0.07 -0.23 -0.07 -0.14 -0.35 0.11 -0.26 -0.19 0.23 11 1 0.27 -0.06 -0.35 0.07 0.09 -0.09 -0.03 0.15 0.10 12 1 0.27 0.06 -0.35 0.07 -0.09 -0.09 0.03 0.15 -0.10 13 6 0.00 0.03 0.00 0.01 -0.37 0.02 0.01 -0.01 0.01 14 1 -0.04 0.00 0.01 0.16 -0.09 -0.22 0.00 0.01 -0.02 15 6 0.00 -0.03 0.00 0.01 0.37 0.02 -0.01 -0.01 -0.01 16 1 -0.04 0.00 0.01 0.16 0.09 -0.22 0.00 0.01 0.02 17 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 22 1 0.23 0.19 -0.20 0.02 -0.04 0.06 0.06 0.32 0.00 23 1 0.23 -0.19 -0.20 0.02 0.04 0.06 -0.06 0.32 0.00 52 53 54 A A A Frequencies -- 2651.0632 2657.0455 2673.2262 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1837 25.9142 76.2980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 5 1 0.31 0.17 0.36 -0.01 0.00 -0.01 0.30 0.18 0.36 6 1 0.43 -0.18 -0.16 -0.02 0.01 0.01 0.43 -0.18 -0.16 7 1 -0.31 0.18 -0.36 -0.01 0.00 -0.01 0.30 -0.18 0.36 8 1 -0.43 -0.18 0.16 -0.02 -0.01 0.01 0.43 0.18 -0.16 9 6 0.00 0.00 0.00 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.64 0.00 0.17 0.05 0.00 0.01 21 1 0.00 0.00 0.00 0.05 0.00 0.74 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1535 2732.6534 2733.9126 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6334 4.6051 IR Inten -- 30.3704 9.0760 43.2761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.01 0.02 0.03 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.03 5 1 -0.02 -0.01 -0.02 -0.32 -0.16 -0.33 -0.32 -0.15 -0.33 6 1 -0.01 0.00 0.00 0.45 -0.17 -0.13 0.45 -0.17 -0.13 7 1 -0.02 0.01 -0.02 0.32 -0.16 0.33 -0.32 0.16 -0.33 8 1 -0.01 0.00 0.00 -0.45 -0.17 0.13 0.45 0.17 -0.13 9 6 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.02 0.13 0.01 -0.02 -0.12 -0.01 12 1 0.00 0.00 0.00 -0.02 0.13 -0.01 -0.02 0.12 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 17 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.70 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 22 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 23 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 58 59 60 A A A Frequencies -- 2737.3407 2741.4691 2747.4878 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7247 4.7446 4.7793 IR Inten -- 31.8883 38.7620 176.5797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.02 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.06 0.03 0.06 -0.05 -0.02 -0.05 0.01 0.00 0.01 6 1 -0.09 0.03 0.03 0.09 -0.03 -0.03 -0.02 0.01 0.01 7 1 -0.06 0.03 -0.06 -0.05 0.02 -0.05 -0.01 0.00 -0.01 8 1 0.09 0.03 -0.03 0.09 0.03 -0.03 0.02 0.01 -0.01 9 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.10 0.62 0.05 0.10 0.65 0.06 0.04 0.23 0.02 12 1 -0.10 0.62 -0.05 0.10 -0.64 0.06 -0.04 0.23 -0.02 13 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.04 -0.03 14 1 0.06 -0.16 -0.17 0.05 -0.13 -0.13 -0.17 0.44 0.46 15 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.04 0.03 16 1 -0.06 -0.16 0.17 0.05 0.12 -0.13 0.17 0.44 -0.46 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.08 -0.07 -0.09 0.07 -0.07 -0.08 0.04 -0.03 -0.04 23 1 -0.08 -0.07 0.09 0.07 0.06 -0.08 -0.04 -0.03 0.04 61 62 63 A A A Frequencies -- 2752.5921 2759.1194 2770.1445 Red. masses -- 1.0805 1.0699 1.0777 Frc consts -- 4.8237 4.7989 4.8727 IR Inten -- 80.4939 75.1894 144.4544 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 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 6 1 0.02 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.01 -0.01 7 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 8 1 0.02 0.01 -0.01 -0.01 0.00 0.00 0.03 0.01 -0.01 9 6 -0.01 0.00 0.01 0.03 0.03 -0.03 0.03 0.02 -0.04 10 6 -0.01 0.00 0.01 -0.03 0.03 0.03 0.03 -0.02 -0.04 11 1 0.02 0.15 0.01 -0.03 -0.15 -0.01 0.03 0.16 0.01 12 1 0.02 -0.15 0.01 0.03 -0.15 0.01 0.03 -0.16 0.01 13 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 14 1 -0.17 0.44 0.47 0.00 -0.01 -0.01 -0.04 0.09 0.10 15 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 -0.17 -0.44 0.47 0.00 -0.01 0.01 -0.04 -0.09 0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.10 -0.09 -0.12 0.38 -0.34 -0.46 -0.37 0.34 0.44 23 1 0.10 0.09 -0.12 -0.38 -0.34 0.46 -0.37 -0.34 0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 949.824071643.985191763.90363 X 0.99984 0.00000 -0.01798 Y 0.00000 1.00000 0.00000 Z 0.01798 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04910 Rotational constants (GHZ): 1.90008 1.09778 1.02315 1 imaginary frequencies ignored. Zero-point vibrational energy 469169.7 (Joules/Mol) 112.13426 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.53 160.68 239.53 299.07 308.66 (Kelvin) 326.36 371.88 514.84 651.07 745.10 803.13 822.75 1001.85 1108.60 1110.81 1140.15 1193.40 1235.81 1238.29 1342.81 1360.87 1378.17 1407.46 1419.96 1440.23 1450.64 1481.60 1503.69 1514.98 1537.58 1562.99 1595.38 1643.92 1645.33 1681.36 1688.52 1711.69 1715.29 1728.48 1829.88 1844.62 1848.50 1852.69 1872.77 1877.64 1937.64 1992.28 2077.37 2229.17 2299.56 3814.28 3822.89 3846.17 3880.60 3931.67 3933.49 3938.42 3944.36 3953.02 3960.36 3969.75 3985.62 Zero-point correction= 0.178697 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144335 Sum of electronic and zero-point Energies= 0.173264 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138902 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.171 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.803 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.240 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407885D-66 -66.389462 -152.867385 Total V=0 0.638887D+16 15.805424 36.393334 Vib (Bot) 0.931332D-80 -80.030896 -184.277947 Vib (Bot) 1 0.226602D+01 0.355263 0.818024 Vib (Bot) 2 0.183330D+01 0.263232 0.606115 Vib (Bot) 3 0.121189D+01 0.083462 0.192178 Vib (Bot) 4 0.956338D+00 -0.019389 -0.044644 Vib (Bot) 5 0.924122D+00 -0.034271 -0.078911 Vib (Bot) 6 0.869505D+00 -0.060728 -0.139831 Vib (Bot) 7 0.752036D+00 -0.123761 -0.284971 Vib (Bot) 8 0.512968D+00 -0.289910 -0.667542 Vib (Bot) 9 0.378187D+00 -0.422293 -0.972366 Vib (Bot) 10 0.312297D+00 -0.505432 -1.163801 Vib (Bot) 11 0.278920D+00 -0.554520 -1.276830 Vib (Bot) 12 0.268651D+00 -0.570812 -1.314343 Vib (V=0) 0.145878D+03 2.163991 4.982772 Vib (V=0) 1 0.282053D+01 0.450330 1.036923 Vib (V=0) 2 0.240026D+01 0.380257 0.875575 Vib (V=0) 3 0.181098D+01 0.257914 0.593868 Vib (V=0) 4 0.157916D+01 0.198426 0.456892 Vib (V=0) 5 0.155071D+01 0.190532 0.438716 Vib (V=0) 6 0.150302D+01 0.176963 0.407473 Vib (V=0) 7 0.140308D+01 0.147083 0.338672 Vib (V=0) 8 0.121634D+01 0.085053 0.195842 Vib (V=0) 9 0.112692D+01 0.051892 0.119486 Vib (V=0) 10 0.108952D+01 0.037234 0.085734 Vib (V=0) 11 0.107254D+01 0.030412 0.070025 Vib (V=0) 12 0.106760D+01 0.028410 0.065416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594093D+06 5.773854 13.294791 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008970 -0.000008418 -0.000001532 2 6 0.000025208 0.000014992 0.000010362 3 6 -0.000000568 0.000000243 0.000008703 4 6 0.000004245 -0.000001040 0.000000199 5 1 0.000001660 -0.000000205 0.000001458 6 1 0.000000229 0.000000220 0.000000167 7 1 -0.000002027 -0.000001697 -0.000000203 8 1 -0.000000232 0.000001506 0.000001214 9 6 -0.000001277 -0.000010706 0.000001809 10 6 0.000006796 0.000002111 -0.000008150 11 1 0.000008346 0.000004524 -0.000007140 12 1 0.000000368 -0.000001118 -0.000008156 13 6 -0.000029570 -0.000000184 0.000008984 14 1 0.000010359 -0.000003894 -0.000003543 15 6 -0.000000442 0.000003469 0.000005665 16 1 0.000006617 0.000000546 0.000004558 17 6 0.000000765 0.000000397 -0.000000156 18 8 -0.000015718 0.000002067 -0.000009284 19 8 0.000000613 -0.000003141 -0.000002188 20 1 -0.000000054 -0.000000315 0.000000376 21 1 -0.000001095 -0.000000628 -0.000000460 22 1 -0.000002688 0.000000441 -0.000001258 23 1 -0.000002568 0.000000829 -0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029570 RMS 0.000006864 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017017 RMS 0.000003090 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 --- -0.10273 0.00110 0.00314 0.00405 0.00433 Eigenvalues --- 0.01076 0.01200 0.01350 0.01697 0.01960 Eigenvalues --- 0.02263 0.02326 0.02532 0.02978 0.03053 Eigenvalues --- 0.03087 0.03188 0.03375 0.03748 0.04122 Eigenvalues --- 0.04634 0.04652 0.05648 0.05775 0.06106 Eigenvalues --- 0.06637 0.06664 0.07052 0.07122 0.07698 Eigenvalues --- 0.08435 0.08552 0.08919 0.09479 0.10337 Eigenvalues --- 0.10372 0.10505 0.11633 0.14425 0.20567 Eigenvalues --- 0.23706 0.24238 0.24518 0.25061 0.25145 Eigenvalues --- 0.25168 0.26334 0.26396 0.26708 0.26794 Eigenvalues --- 0.26946 0.27616 0.28478 0.31288 0.32233 Eigenvalues --- 0.32741 0.34504 0.34932 0.37305 0.42365 Eigenvalues --- 0.48547 0.51010 0.58431 Eigenvectors required to have negative eigenvalues: R7 R11 R18 R14 R5 1 0.59041 0.59034 -0.16535 0.16217 -0.14701 R9 D69 D67 D76 D72 1 -0.14700 -0.13417 0.13416 0.10742 -0.10739 Angle between quadratic step and forces= 69.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009488 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84868 0.00000 0.00000 -0.00004 -0.00004 2.84863 R2 2.91198 0.00000 0.00000 0.00002 0.00002 2.91200 R3 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R4 2.09493 0.00000 0.00000 0.00000 0.00000 2.09494 R5 2.62800 0.00000 0.00000 -0.00003 -0.00003 2.62797 R6 2.05899 0.00000 0.00000 0.00001 0.00001 2.05901 R7 4.05236 -0.00001 0.00000 0.00014 0.00014 4.05249 R8 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R9 2.62800 0.00000 0.00000 -0.00002 -0.00002 2.62797 R10 2.05899 0.00001 0.00000 0.00002 0.00002 2.05901 R11 4.05246 -0.00001 0.00000 0.00003 0.00003 4.05249 R12 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 R13 2.09494 0.00000 0.00000 -0.00001 -0.00001 2.09494 R14 2.65753 0.00000 0.00000 0.00005 0.00005 2.65757 R15 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R16 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R17 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R18 2.64729 -0.00001 0.00000 -0.00005 -0.00005 2.64724 R19 2.66898 0.00000 0.00000 0.00003 0.00003 2.66901 R20 2.02850 -0.00001 0.00000 -0.00002 -0.00002 2.02848 R21 2.66907 -0.00002 0.00000 -0.00006 -0.00006 2.66901 R22 2.74457 0.00000 0.00000 0.00002 0.00002 2.74458 R23 2.74460 0.00000 0.00000 -0.00001 -0.00001 2.74458 R24 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R25 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 1.96888 0.00000 0.00000 -0.00002 -0.00002 1.96886 A2 1.88372 0.00000 0.00000 0.00003 0.00003 1.88375 A3 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A4 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A5 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93016 A6 1.84597 0.00000 0.00000 -0.00002 -0.00002 1.84595 A7 2.09762 0.00000 0.00000 0.00003 0.00003 2.09765 A8 2.00361 0.00000 0.00000 0.00007 0.00007 2.00368 A9 1.69705 0.00000 0.00000 0.00005 0.00005 1.69711 A10 2.10641 0.00000 0.00000 -0.00005 -0.00005 2.10636 A11 1.66908 0.00000 0.00000 -0.00006 -0.00006 1.66902 A12 1.71101 0.00000 0.00000 -0.00011 -0.00011 1.71090 A13 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A14 2.00363 0.00000 0.00000 0.00005 0.00005 2.00368 A15 1.69706 0.00000 0.00000 0.00005 0.00005 1.69711 A16 2.10631 0.00000 0.00000 0.00005 0.00005 2.10636 A17 1.66910 0.00000 0.00000 -0.00008 -0.00008 1.66902 A18 1.71109 0.00000 0.00000 -0.00019 -0.00019 1.71090 A19 1.96884 0.00000 0.00000 0.00002 0.00002 1.96886 A20 1.91232 0.00000 0.00000 -0.00004 -0.00004 1.91228 A21 1.93014 0.00000 0.00000 0.00001 0.00001 1.93016 A22 1.88378 0.00000 0.00000 -0.00003 -0.00003 1.88375 A23 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A24 1.84593 0.00000 0.00000 0.00002 0.00002 1.84595 A25 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A26 2.11451 0.00000 0.00000 0.00003 0.00003 2.11454 A27 2.09703 0.00000 0.00000 -0.00004 -0.00004 2.09698 A28 2.05850 0.00000 0.00000 0.00000 0.00000 2.05849 A29 2.11451 0.00000 0.00000 0.00003 0.00003 2.11454 A30 2.09701 0.00000 0.00000 -0.00002 -0.00002 2.09698 A31 1.53274 0.00000 0.00000 0.00015 0.00015 1.53290 A32 1.88083 0.00000 0.00000 0.00006 0.00006 1.88089 A33 1.79128 0.00000 0.00000 -0.00003 -0.00003 1.79125 A34 2.30120 0.00000 0.00000 -0.00003 -0.00003 2.30118 A35 1.94101 0.00000 0.00000 -0.00005 -0.00005 1.94096 A36 1.90601 0.00000 0.00000 -0.00003 -0.00003 1.90598 A37 1.88094 0.00000 0.00000 -0.00005 -0.00005 1.88089 A38 1.53291 0.00000 0.00000 -0.00001 -0.00001 1.53289 A39 1.79137 -0.00001 0.00000 -0.00012 -0.00012 1.79125 A40 2.30109 0.00000 0.00000 0.00008 0.00008 2.30118 A41 1.90594 0.00000 0.00000 0.00004 0.00004 1.90598 A42 1.94099 0.00000 0.00000 -0.00004 -0.00004 1.94096 A43 1.86181 0.00000 0.00000 -0.00001 -0.00001 1.86179 A44 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A45 1.89789 0.00000 0.00000 -0.00002 -0.00002 1.89787 A46 1.88853 0.00000 0.00000 0.00001 0.00001 1.88855 A47 1.89787 0.00000 0.00000 0.00001 0.00001 1.89787 A48 2.02282 0.00000 0.00000 0.00001 0.00001 2.02283 A49 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A50 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 D1 -0.58691 0.00000 0.00000 0.00008 0.00008 -0.58683 D2 2.95957 0.00000 0.00000 -0.00003 -0.00003 2.95954 D3 1.17327 0.00000 0.00000 0.00005 0.00005 1.17332 D4 1.52828 0.00000 0.00000 0.00009 0.00009 1.52837 D5 -1.20843 0.00000 0.00000 -0.00002 -0.00002 -1.20844 D6 -2.99472 0.00000 0.00000 0.00006 0.00006 -2.99466 D7 -2.74970 0.00000 0.00000 0.00009 0.00009 -2.74961 D8 0.79678 0.00000 0.00000 -0.00002 -0.00002 0.79676 D9 -0.98952 0.00000 0.00000 0.00006 0.00006 -0.98945 D10 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D11 2.09908 0.00000 0.00000 -0.00017 -0.00017 2.09891 D12 -2.15601 0.00000 0.00000 -0.00016 -0.00016 -2.15617 D13 -2.09876 0.00000 0.00000 -0.00015 -0.00015 -2.09891 D14 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D15 2.02829 0.00000 0.00000 -0.00019 -0.00019 2.02810 D16 2.15629 0.00000 0.00000 -0.00012 -0.00012 2.15617 D17 -2.02793 0.00000 0.00000 -0.00017 -0.00017 -2.02810 D18 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D19 0.61597 0.00000 0.00000 0.00005 0.00005 0.61602 D20 -2.69898 0.00000 0.00000 -0.00002 -0.00002 -2.69900 D21 -2.95447 0.00000 0.00000 0.00019 0.00019 -2.95427 D22 0.01377 0.00000 0.00000 0.00012 0.00012 0.01389 D23 -1.15999 0.00000 0.00000 0.00001 0.00001 -1.15998 D24 1.80824 0.00000 0.00000 -0.00006 -0.00006 1.80818 D25 -1.10297 0.00000 0.00000 0.00007 0.00007 -1.10290 D26 2.84950 0.00000 0.00000 0.00000 0.00000 2.84949 D27 0.90770 0.00000 0.00000 0.00004 0.00004 0.90774 D28 1.01679 0.00000 0.00000 0.00010 0.00010 1.01688 D29 -1.31393 0.00000 0.00000 0.00002 0.00002 -1.31391 D30 3.02745 0.00001 0.00000 0.00007 0.00007 3.02752 D31 -3.13482 0.00000 0.00000 0.00001 0.00001 -3.13482 D32 0.81764 0.00000 0.00000 -0.00006 -0.00006 0.81757 D33 -1.12416 0.00000 0.00000 -0.00002 -0.00002 -1.12418 D34 0.58678 0.00000 0.00000 0.00005 0.00005 0.58683 D35 -1.52848 0.00000 0.00000 0.00010 0.00010 -1.52837 D36 2.74952 0.00000 0.00000 0.00009 0.00009 2.74961 D37 -2.95982 0.00000 0.00000 0.00029 0.00029 -2.95954 D38 1.20810 0.00000 0.00000 0.00034 0.00034 1.20844 D39 -0.79709 0.00000 0.00000 0.00033 0.00033 -0.79676 D40 -1.17343 0.00000 0.00000 0.00011 0.00011 -1.17332 D41 2.99449 0.00000 0.00000 0.00017 0.00017 2.99466 D42 0.98930 0.00000 0.00000 0.00015 0.00015 0.98945 D43 -0.61611 0.00000 0.00000 0.00008 0.00008 -0.61602 D44 2.69895 0.00000 0.00000 0.00006 0.00006 2.69900 D45 2.95444 0.00000 0.00000 -0.00017 -0.00017 2.95427 D46 -0.01369 0.00000 0.00000 -0.00020 -0.00020 -0.01389 D47 1.15988 0.00000 0.00000 0.00010 0.00010 1.15998 D48 -1.80825 0.00000 0.00000 0.00007 0.00007 -1.80818 D49 -2.84956 0.00000 0.00000 0.00006 0.00006 -2.84949 D50 1.10288 0.00000 0.00000 0.00002 0.00002 1.10290 D51 -0.90778 0.00000 0.00000 0.00004 0.00004 -0.90774 D52 1.31383 0.00000 0.00000 0.00008 0.00008 1.31391 D53 -1.01691 0.00000 0.00000 0.00003 0.00003 -1.01688 D54 -3.02758 0.00000 0.00000 0.00005 0.00005 -3.02752 D55 -0.81766 0.00000 0.00000 0.00009 0.00009 -0.81757 D56 3.13478 0.00000 0.00000 0.00004 0.00004 3.13482 D57 1.12411 0.00000 0.00000 0.00006 0.00006 1.12418 D58 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D59 2.97005 0.00000 0.00000 -0.00008 -0.00008 2.96997 D60 -2.96992 0.00000 0.00000 -0.00005 -0.00005 -2.96997 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D63 1.80665 0.00000 0.00000 -0.00011 -0.00011 1.80654 D64 -1.93353 0.00000 0.00000 0.00006 0.00006 -1.93347 D65 -1.80619 -0.00001 0.00000 -0.00034 -0.00034 -1.80654 D66 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D67 2.54338 0.00000 0.00000 -0.00020 -0.00020 2.54317 D68 1.93357 0.00000 0.00000 -0.00010 -0.00010 1.93347 D69 -2.54305 0.00000 0.00000 -0.00013 -0.00013 -2.54318 D70 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D71 1.95624 0.00000 0.00000 -0.00003 -0.00003 1.95621 D72 -2.71097 0.00000 0.00000 0.00012 0.00012 -2.71085 D73 -0.03610 0.00000 0.00000 -0.00007 -0.00007 -0.03617 D74 -1.95631 0.00000 0.00000 0.00010 0.00010 -1.95621 D75 0.03617 0.00000 0.00000 0.00000 0.00000 0.03617 D76 2.71068 0.00000 0.00000 0.00017 0.00017 2.71085 D77 -0.05718 0.00000 0.00000 -0.00004 -0.00004 -0.05722 D78 -2.08561 0.00000 0.00000 -0.00005 -0.00005 -2.08566 D79 1.98685 0.00000 0.00000 -0.00005 -0.00005 1.98680 D80 0.05716 0.00000 0.00000 0.00007 0.00007 0.05722 D81 2.08559 0.00000 0.00000 0.00007 0.00007 2.08566 D82 -1.98689 0.00000 0.00000 0.00009 0.00009 -1.98680 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000348 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-8.438686D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 -DE/DX = 0.0 ! ! R2 R(1,4) 1.541 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1101 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1086 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3907 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,15) 2.1444 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5074 -DE/DX = 0.0 ! ! R9 R(3,10) 1.3907 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R11 R(3,13) 2.1445 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1101 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1086 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4063 -DE/DX = 0.0 ! ! R15 R(9,23) 1.0853 -DE/DX = 0.0 ! ! R16 R(10,22) 1.0853 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0734 -DE/DX = 0.0 ! ! R18 R(13,15) 1.4009 -DE/DX = 0.0 ! ! R19 R(13,19) 1.4124 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0734 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4124 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4524 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4524 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0982 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8085 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.9292 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.904 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.5656 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.5901 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.7662 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.1848 -DE/DX = 0.0 ! ! A8 A(1,2,12) 114.7985 -DE/DX = 0.0 ! ! A9 A(1,2,15) 97.2341 -DE/DX = 0.0 ! ! A10 A(9,2,12) 120.6885 -DE/DX = 0.0 ! ! A11 A(9,2,15) 95.631 -DE/DX = 0.0 ! ! A12 A(12,2,15) 98.0337 -DE/DX = 0.0 ! ! A13 A(4,3,10) 120.1869 -DE/DX = 0.0 ! ! A14 A(4,3,11) 114.7996 -DE/DX = 0.0 ! ! A15 A(4,3,13) 97.2342 -DE/DX = 0.0 ! ! A16 A(10,3,11) 120.6829 -DE/DX = 0.0 ! ! A17 A(10,3,13) 95.6322 -DE/DX = 0.0 ! ! A18 A(11,3,13) 98.0383 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8063 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.5678 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.589 -DE/DX = 0.0 ! ! A22 A(3,4,7) 107.9328 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.9039 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.7638 -DE/DX = 0.0 ! ! A25 A(2,9,10) 117.943 -DE/DX = 0.0 ! ! A26 A(2,9,23) 121.1525 -DE/DX = 0.0 ! ! A27 A(10,9,23) 120.1507 -DE/DX = 0.0 ! ! A28 A(3,10,9) 117.9432 -DE/DX = 0.0 ! ! A29 A(3,10,22) 121.1526 -DE/DX = 0.0 ! ! A30 A(9,10,22) 120.1496 -DE/DX = 0.0 ! ! A31 A(3,13,14) 87.8197 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.7639 -DE/DX = 0.0 ! ! A33 A(3,13,19) 102.6329 -DE/DX = 0.0 ! ! A34 A(14,13,15) 131.8493 -DE/DX = 0.0 ! ! A35 A(14,13,19) 111.2117 -DE/DX = 0.0 ! ! A36 A(15,13,19) 109.2065 -DE/DX = 0.0 ! ! A37 A(2,15,13) 107.7702 -DE/DX = 0.0 ! ! A38 A(2,15,16) 87.8292 -DE/DX = 0.0 ! ! A39 A(2,15,18) 102.638 -DE/DX = 0.0 ! ! A40 A(13,15,16) 131.8429 -DE/DX = 0.0 ! ! A41 A(13,15,18) 109.2023 -DE/DX = 0.0 ! ! A42 A(16,15,18) 111.2108 -DE/DX = 0.0 ! ! A43 A(18,17,19) 106.6736 -DE/DX = 0.0 ! ! A44 A(18,17,20) 108.2058 -DE/DX = 0.0 ! ! A45 A(18,17,21) 108.7411 -DE/DX = 0.0 ! ! A46 A(19,17,20) 108.205 -DE/DX = 0.0 ! ! A47 A(19,17,21) 108.7398 -DE/DX = 0.0 ! ! A48 A(20,17,21) 115.8992 -DE/DX = 0.0 ! ! A49 A(15,18,17) 107.4027 -DE/DX = 0.0 ! ! A50 A(13,19,17) 107.402 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -33.6275 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 169.5706 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 67.2235 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 87.5641 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -69.2378 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -171.5849 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -157.5461 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 45.6521 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -56.6951 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0068 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.2685 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -123.5303 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.2504 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0114 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.2126 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 123.5462 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.192 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0092 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) 35.2927 -DE/DX = 0.0 ! ! D20 D(1,2,9,23) -154.6401 -DE/DX = 0.0 ! ! D21 D(12,2,9,10) -169.2784 -DE/DX = 0.0 ! ! D22 D(12,2,9,23) 0.7888 -DE/DX = 0.0 ! ! D23 D(15,2,9,10) -66.4625 -DE/DX = 0.0 ! ! D24 D(15,2,9,23) 103.6046 -DE/DX = 0.0 ! ! D25 D(1,2,15,13) -63.1953 -DE/DX = 0.0 ! ! D26 D(1,2,15,16) 163.2642 -DE/DX = 0.0 ! ! D27 D(1,2,15,18) 52.0073 -DE/DX = 0.0 ! ! D28 D(9,2,15,13) 58.2576 -DE/DX = 0.0 ! ! D29 D(9,2,15,16) -75.2829 -DE/DX = 0.0 ! ! D30 D(9,2,15,18) 173.4602 -DE/DX = 0.0 ! ! D31 D(12,2,15,13) -179.6122 -DE/DX = 0.0 ! ! D32 D(12,2,15,16) 46.8473 -DE/DX = 0.0 ! ! D33 D(12,2,15,18) -64.4097 -DE/DX = 0.0 ! ! D34 D(10,3,4,1) 33.6203 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) -87.5753 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) 157.5358 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -169.5854 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) 69.2191 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -45.6698 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -67.2327 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 171.5718 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) 56.6828 -DE/DX = 0.0 ! ! D43 D(4,3,10,9) -35.3003 -DE/DX = 0.0 ! ! D44 D(4,3,10,22) 154.6382 -DE/DX = 0.0 ! ! D45 D(11,3,10,9) 169.2771 -DE/DX = 0.0 ! ! D46 D(11,3,10,22) -0.7844 -DE/DX = 0.0 ! ! D47 D(13,3,10,9) 66.4563 -DE/DX = 0.0 ! ! D48 D(13,3,10,22) -103.6052 -DE/DX = 0.0 ! ! D49 D(4,3,13,14) -163.2675 -DE/DX = 0.0 ! ! D50 D(4,3,13,15) 63.1905 -DE/DX = 0.0 ! ! D51 D(4,3,13,19) -52.012 -DE/DX = 0.0 ! ! D52 D(10,3,13,14) 75.2771 -DE/DX = 0.0 ! ! D53 D(10,3,13,15) -58.2649 -DE/DX = 0.0 ! ! D54 D(10,3,13,19) -173.4674 -DE/DX = 0.0 ! ! D55 D(11,3,13,14) -46.8485 -DE/DX = 0.0 ! ! D56 D(11,3,13,15) 179.6095 -DE/DX = 0.0 ! ! D57 D(11,3,13,19) 64.407 -DE/DX = 0.0 ! ! D58 D(2,9,10,3) 0.0065 -DE/DX = 0.0 ! ! D59 D(2,9,10,22) 170.1715 -DE/DX = 0.0 ! ! D60 D(23,9,10,3) -170.1641 -DE/DX = 0.0 ! ! D61 D(23,9,10,22) 0.0009 -DE/DX = 0.0 ! ! D62 D(3,13,15,2) 0.0048 -DE/DX = 0.0 ! ! D63 D(3,13,15,16) 103.5133 -DE/DX = 0.0 ! ! D64 D(3,13,15,18) -110.7831 -DE/DX = 0.0 ! ! D65 D(14,13,15,2) -103.4873 -DE/DX = 0.0 ! ! D66 D(14,13,15,16) 0.0212 -DE/DX = 0.0 ! ! D67 D(14,13,15,18) 145.7248 -DE/DX = 0.0 ! ! D68 D(19,13,15,2) 110.7856 -DE/DX = 0.0 ! ! D69 D(19,13,15,16) -145.7058 -DE/DX = 0.0 ! ! D70 D(19,13,15,18) -0.0022 -DE/DX = 0.0 ! ! D71 D(3,13,19,17) 112.0842 -DE/DX = 0.0 ! ! D72 D(14,13,19,17) -155.3271 -DE/DX = 0.0 ! ! D73 D(15,13,19,17) -2.0686 -DE/DX = 0.0 ! ! D74 D(2,15,18,17) -112.0885 -DE/DX = 0.0 ! ! D75 D(13,15,18,17) 2.0722 -DE/DX = 0.0 ! ! D76 D(16,15,18,17) 155.3106 -DE/DX = 0.0 ! ! D77 D(19,17,18,15) -3.2762 -DE/DX = 0.0 ! ! D78 D(20,17,18,15) -119.4966 -DE/DX = 0.0 ! ! D79 D(21,17,18,15) 113.8381 -DE/DX = 0.0 ! ! D80 D(18,17,19,13) 3.2748 -DE/DX = 0.0 ! ! D81 D(20,17,19,13) 119.4957 -DE/DX = 0.0 ! ! 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RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 7.2 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 20 17:54:47 2018.