Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10044103/Gau-30764.inp" -scrdir="/home/scan-user-1/run/10044103/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30765. 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 22-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1267873.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.83319 -0.7035 1.48189 C 1.06366 -1.35422 0.23736 C 0.97759 1.34221 0.24139 C 0.7991 0.67269 1.49059 H 0.52212 -1.27731 2.35227 H 0.46172 1.2212 2.36685 C -0.71454 -0.71204 -0.88763 H -0.49072 -1.26873 -1.79264 C -0.70253 0.72705 -0.84885 H -0.5064 1.30643 -1.74801 H 0.86206 2.42556 0.23236 H 0.97723 -2.43908 0.20382 C 2.06363 0.80615 -0.68236 H 1.92516 1.20679 -1.69525 H 3.03295 1.18918 -0.33756 C 2.09782 -0.75117 -0.6996 H 1.95092 -1.13685 -1.71698 H 3.09426 -1.09646 -0.39163 O -1.85893 -1.15157 -0.23698 O -1.85877 1.13701 -0.18274 C -2.46069 -0.01901 0.37818 H -3.53526 -0.01469 0.15587 H -2.29578 -0.04854 1.46271 Add virtual bond connecting atoms C7 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C9 and C3 Dist= 3.96D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4232 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3766 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5202 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4285 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.0952 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5232 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0874 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0858 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4397 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3879 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0875 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3959 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.098 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0978 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5578 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0979 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0986 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4224 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4189 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0973 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.3153 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.0059 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 100.5337 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 118.0119 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 117.889 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 102.1764 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 96.8279 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.484 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 102.5464 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 117.389 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 117.031 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 101.6891 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 98.7921 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.8668 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.3816 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 121.1325 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.4652 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 96.312 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 105.7396 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 109.5305 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 122.2224 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 113.4745 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.1088 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 108.3123 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 97.4226 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 109.2487 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 120.7834 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 107.4278 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 112.7965 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.944 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.4383 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 111.9737 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.8889 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9365 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.4448 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.0131 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.9233 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.636 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.0076 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.3296 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.7069 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.4237 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.5019 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.3536 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.2568 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.0238 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.3975 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.4172 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.3334 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -63.0646 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -173.0588 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 40.5402 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 106.4034 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -3.5908 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -149.9918 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.9575 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.4517 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -168.4341 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0601 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -177.9242 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.0229 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -60.248 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -55.9982 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.9489 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 61.678 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.9804 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.0725 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 179.6566 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -38.0076 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -161.9139 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 82.8648 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.7568 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.1495 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3708 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 174.7582 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 50.8519 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -64.3694 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 64.229 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -104.3459 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 174.659 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 6.0841 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -42.5892 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 148.8359 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.2943 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 177.7778 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 60.4319 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.118 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 55.9542 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -61.3918 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.0733 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.8546 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -179.2005 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 164.5095 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -80.1512 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 40.7077 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.5026 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 170.8419 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.2992 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -51.8136 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 63.5258 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -175.6153 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0221 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 110.8052 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -117.9172 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -108.2414 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 2.586 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 133.8635 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 117.2101 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -131.9626 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.6851 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 106.3484 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -147.318 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -8.412 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -107.7525 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 9.5333 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 145.0785 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -1.5078 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 121.7895 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -121.9778 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.7512 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -1.454 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 114.7787 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 118.7663 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -117.9365 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -1.7038 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 14.3044 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 132.8428 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -105.887 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -14.7443 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -133.1919 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 105.1967 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833193 -0.703501 1.481893 2 6 0 1.063663 -1.354216 0.237361 3 6 0 0.977590 1.342213 0.241389 4 6 0 0.799097 0.672687 1.490593 5 1 0 0.522122 -1.277314 2.352272 6 1 0 0.461715 1.221197 2.366851 7 6 0 -0.714543 -0.712039 -0.887625 8 1 0 -0.490723 -1.268730 -1.792640 9 6 0 -0.702531 0.727049 -0.848848 10 1 0 -0.506398 1.306433 -1.748006 11 1 0 0.862063 2.425559 0.232359 12 1 0 0.977230 -2.439081 0.203816 13 6 0 2.063631 0.806148 -0.682361 14 1 0 1.925155 1.206793 -1.695253 15 1 0 3.032954 1.189181 -0.337564 16 6 0 2.097818 -0.751170 -0.699595 17 1 0 1.950916 -1.136847 -1.716983 18 1 0 3.094258 -1.096458 -0.391626 19 8 0 -1.858929 -1.151566 -0.236983 20 8 0 -1.858772 1.137008 -0.182735 21 6 0 -2.460693 -0.019010 0.378182 22 1 0 -3.535264 -0.014691 0.155873 23 1 0 -2.295778 -0.048540 1.462709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423168 0.000000 3 C 2.396799 2.697805 0.000000 4 C 1.376638 2.397691 1.428508 0.000000 5 H 1.087927 2.184497 3.394878 2.149816 0.000000 6 H 2.150723 3.395559 2.190516 1.087436 2.499284 7 C 2.830225 2.200000 2.891010 3.140779 3.513660 8 H 3.576982 2.558188 3.620807 4.026457 4.266875 9 C 3.136443 2.937849 2.095197 2.780436 3.970443 10 H 4.033186 3.672305 2.482175 3.548869 4.954380 11 H 3.369449 3.785151 1.089526 2.158629 4.280287 12 H 2.160200 1.088820 3.781481 3.372036 2.484490 13 C 2.911531 2.552057 1.523209 2.517655 3.990747 14 H 3.864694 3.322037 2.160278 3.420949 4.951944 15 H 3.425145 3.267647 2.140824 2.932412 4.429796 16 C 2.521991 1.520206 2.553941 2.917356 3.474700 17 H 3.416124 2.157296 3.305801 3.858710 4.315092 18 H 2.962584 2.141350 3.290609 3.455486 3.765311 19 O 3.225340 2.967762 3.807048 3.657529 3.519866 20 O 3.661302 3.863069 2.875229 3.174884 4.233659 21 C 3.540677 3.771431 3.700464 3.513137 3.791773 22 H 4.616948 4.790730 4.713210 4.587009 4.783384 23 H 3.196842 3.806851 3.760419 3.177923 3.200276 6 7 8 9 10 6 H 0.000000 7 C 3.963912 0.000000 8 H 4.940470 1.085842 0.000000 9 C 3.455484 1.439660 2.217823 0.000000 10 H 4.228068 2.204044 2.575597 1.087492 0.000000 11 H 2.483309 3.685725 4.424751 2.549882 2.654614 12 H 4.282769 2.652548 2.740519 3.735516 4.476565 13 C 3.469307 3.172582 3.473120 2.772296 2.826824 14 H 4.317702 3.361872 3.460371 2.802015 2.434165 15 H 3.731776 4.238035 4.535953 3.798529 3.811838 16 C 3.996268 2.818911 2.857124 3.170073 3.480637 17 H 4.945280 2.823644 2.446368 3.356866 3.465396 18 H 4.462175 3.860150 3.852870 4.236725 4.536339 19 O 4.218453 1.387854 2.075038 2.289286 3.186580 20 O 3.448498 2.285849 3.201707 1.395946 2.075498 21 C 3.746116 2.265303 3.186699 2.270097 3.177537 22 H 4.731985 3.087337 3.826035 3.095807 3.813680 23 H 3.167566 2.909399 3.917191 2.912605 3.917464 11 12 13 14 15 11 H 0.000000 12 H 4.866087 0.000000 13 C 2.214265 3.535122 0.000000 14 H 2.516196 4.218699 1.098017 0.000000 15 H 2.562462 4.205161 1.097810 1.752384 0.000000 16 C 3.533728 2.218313 1.557789 2.203353 2.184149 17 H 4.204316 2.516614 2.204173 2.343882 2.912732 18 H 4.216237 2.576625 2.183261 2.893304 2.287100 19 O 4.518839 3.145758 4.406527 4.691237 5.423996 20 O 3.039015 4.580474 3.967914 4.075621 4.894454 21 C 4.127698 4.207905 4.719655 5.003737 5.670289 22 H 5.029628 5.122750 5.720493 5.893629 6.695840 23 H 4.196056 4.244064 4.933180 5.418935 5.759194 16 17 18 19 20 16 C 0.000000 17 H 1.097910 0.000000 18 H 1.098618 1.750838 0.000000 19 O 4.003770 4.087241 4.955907 0.000000 20 O 4.414404 4.694471 5.437326 2.289217 0.000000 21 C 4.741064 5.010147 5.710602 1.422403 1.418913 22 H 5.745071 5.904659 6.739476 2.063230 2.061963 23 H 4.947013 5.415650 5.795617 2.072789 2.074605 21 22 23 21 C 0.000000 22 H 1.097334 0.000000 23 H 1.097391 1.801469 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 -0.833193 0.703501 1.481893 2 6 0 -1.063663 1.354216 0.237361 3 6 0 -0.977590 -1.342213 0.241389 4 6 0 -0.799097 -0.672687 1.490593 5 1 0 -0.522122 1.277314 2.352272 6 1 0 -0.461715 -1.221197 2.366851 7 6 0 0.714543 0.712039 -0.887625 8 1 0 0.490723 1.268730 -1.792640 9 6 0 0.702531 -0.727049 -0.848848 10 1 0 0.506398 -1.306433 -1.748006 11 1 0 -0.862063 -2.425559 0.232359 12 1 0 -0.977230 2.439081 0.203816 13 6 0 -2.063631 -0.806148 -0.682361 14 1 0 -1.925155 -1.206793 -1.695253 15 1 0 -3.032954 -1.189181 -0.337564 16 6 0 -2.097818 0.751170 -0.699595 17 1 0 -1.950916 1.136847 -1.716983 18 1 0 -3.094258 1.096458 -0.391626 19 8 0 1.858929 1.151566 -0.236983 20 8 0 1.858772 -1.137008 -0.182735 21 6 0 2.460693 0.019010 0.378182 22 1 0 3.535264 0.014691 0.155873 23 1 0 2.295778 0.048540 1.462709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399577 1.0105288 0.9445934 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.3300365344 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.21D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.498188436 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.36D-02 3.72D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.84D-04 2.39D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.29D-07 9.31D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.33D-10 2.38D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.44D-13 6.93D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.19D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17083 -19.16777 -10.28538 -10.24653 -10.24611 Alpha occ. eigenvalues -- -10.19277 -10.19171 -10.18508 -10.18478 -10.17203 Alpha occ. eigenvalues -- -10.17051 -1.10169 -1.00829 -0.83231 -0.76096 Alpha occ. eigenvalues -- -0.73700 -0.72703 -0.63825 -0.61130 -0.60093 Alpha occ. eigenvalues -- -0.58898 -0.52747 -0.50139 -0.49381 -0.47561 Alpha occ. eigenvalues -- -0.45759 -0.44514 -0.42794 -0.40508 -0.39387 Alpha occ. eigenvalues -- -0.39153 -0.38471 -0.36789 -0.35014 -0.34255 Alpha occ. eigenvalues -- -0.33550 -0.31934 -0.31716 -0.27942 -0.20741 Alpha occ. eigenvalues -- -0.19000 Alpha virt. eigenvalues -- 0.00253 0.01488 0.08180 0.10877 0.11281 Alpha virt. eigenvalues -- 0.11900 0.13005 0.13959 0.14227 0.15223 Alpha virt. eigenvalues -- 0.16902 0.17048 0.17703 0.18379 0.19792 Alpha virt. eigenvalues -- 0.19990 0.20923 0.23397 0.24548 0.24771 Alpha virt. eigenvalues -- 0.28851 0.31103 0.31639 0.35145 0.42472 Alpha virt. eigenvalues -- 0.45330 0.48149 0.49174 0.50738 0.52357 Alpha virt. eigenvalues -- 0.53587 0.53802 0.56356 0.57539 0.57896 Alpha virt. eigenvalues -- 0.58603 0.60333 0.61122 0.64280 0.64960 Alpha virt. eigenvalues -- 0.67957 0.70699 0.72693 0.73406 0.75799 Alpha virt. eigenvalues -- 0.78721 0.80202 0.80573 0.83493 0.84122 Alpha virt. eigenvalues -- 0.84453 0.85095 0.85752 0.86073 0.86898 Alpha virt. eigenvalues -- 0.88205 0.88573 0.88894 0.89695 0.92768 Alpha virt. eigenvalues -- 0.94975 0.95489 0.96552 1.00797 1.02897 Alpha virt. eigenvalues -- 1.03101 1.06336 1.11640 1.12057 1.15175 Alpha virt. eigenvalues -- 1.15756 1.21474 1.22205 1.22742 1.24398 Alpha virt. eigenvalues -- 1.29033 1.36422 1.42312 1.44733 1.47174 Alpha virt. eigenvalues -- 1.47469 1.49431 1.53640 1.54919 1.60728 Alpha virt. eigenvalues -- 1.61372 1.68989 1.70587 1.73636 1.76282 Alpha virt. eigenvalues -- 1.76664 1.77055 1.85376 1.85908 1.86716 Alpha virt. eigenvalues -- 1.91769 1.94278 1.96859 1.97881 1.98467 Alpha virt. eigenvalues -- 1.99211 2.01387 2.02644 2.05048 2.08600 Alpha virt. eigenvalues -- 2.12448 2.13958 2.16859 2.17327 2.25896 Alpha virt. eigenvalues -- 2.26218 2.27845 2.28297 2.29734 2.33528 Alpha virt. eigenvalues -- 2.36976 2.39872 2.41996 2.45147 2.45952 Alpha virt. eigenvalues -- 2.47944 2.51897 2.54549 2.57029 2.59696 Alpha virt. eigenvalues -- 2.62043 2.66411 2.67602 2.68633 2.73549 Alpha virt. eigenvalues -- 2.77756 2.78403 2.83223 2.89716 2.92190 Alpha virt. eigenvalues -- 3.07151 3.10048 4.00677 4.11965 4.12796 Alpha virt. eigenvalues -- 4.25858 4.27863 4.37006 4.37497 4.45635 Alpha virt. eigenvalues -- 4.52518 4.63018 4.88213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.878865 0.488057 -0.042419 0.583785 0.367486 -0.049954 2 C 0.488057 5.026758 -0.019955 -0.044078 -0.049843 0.005829 3 C -0.042419 -0.019955 5.037234 0.477123 0.005880 -0.049254 4 C 0.583785 -0.044078 0.477123 4.903652 -0.051063 0.367933 5 H 0.367486 -0.049843 0.005880 -0.051063 0.613235 -0.007576 6 H -0.049954 0.005829 -0.049254 0.367933 -0.007576 0.611051 7 C -0.010724 0.191066 -0.015099 -0.030585 0.001237 0.000120 8 H 0.000456 -0.029679 0.002123 0.001135 -0.000099 0.000010 9 C -0.027723 -0.011895 0.206644 -0.018287 0.000175 0.001100 10 H 0.001034 0.002057 -0.034778 0.000913 0.000011 -0.000105 11 H 0.007192 0.000295 0.361249 -0.038411 -0.000136 -0.006971 12 H -0.038620 0.361861 0.000207 0.007114 -0.007031 -0.000140 13 C -0.028688 -0.039858 0.358457 -0.027515 -0.000173 0.004847 14 H 0.000723 0.001956 -0.038494 0.004390 0.000016 -0.000176 15 H 0.002408 0.001951 -0.032380 -0.005395 0.000000 0.000037 16 C -0.028212 0.366051 -0.038476 -0.029016 0.004914 -0.000132 17 H 0.004172 -0.038033 0.001601 0.000742 -0.000177 0.000015 18 H -0.005247 -0.034324 0.002438 0.002220 0.000041 0.000000 19 O 0.002013 -0.022810 -0.000285 0.002131 -0.000139 -0.000013 20 O 0.001513 -0.000138 -0.027027 0.002869 -0.000019 -0.000012 21 C 0.000004 0.001126 0.001052 -0.000003 0.000004 0.000010 22 H 0.000218 -0.000125 -0.000150 0.000268 -0.000004 -0.000002 23 H -0.000227 0.001226 0.001422 -0.000775 0.000510 0.000481 7 8 9 10 11 12 1 C -0.010724 0.000456 -0.027723 0.001034 0.007192 -0.038620 2 C 0.191066 -0.029679 -0.011895 0.002057 0.000295 0.361861 3 C -0.015099 0.002123 0.206644 -0.034778 0.361249 0.000207 4 C -0.030585 0.001135 -0.018287 0.000913 -0.038411 0.007114 5 H 0.001237 -0.000099 0.000175 0.000011 -0.000136 -0.007031 6 H 0.000120 0.000010 0.001100 -0.000105 -0.006971 -0.000140 7 C 4.920627 0.358536 0.422929 -0.041174 0.001599 -0.013433 8 H 0.358536 0.579385 -0.041488 -0.002144 -0.000074 0.000395 9 C 0.422929 -0.041488 4.924412 0.358965 -0.016749 0.001169 10 H -0.041174 -0.002144 0.358965 0.584189 0.000138 -0.000059 11 H 0.001599 -0.000074 -0.016749 0.000138 0.610675 -0.000010 12 H -0.013433 0.000395 0.001169 -0.000059 -0.000010 0.609559 13 C -0.011494 0.000551 -0.025081 -0.001097 -0.047450 0.005379 14 H 0.001254 -0.000555 -0.005804 0.007239 -0.001061 -0.000160 15 H 0.000271 0.000016 0.002808 -0.000294 -0.001550 -0.000121 16 C -0.018496 -0.001100 -0.010699 0.000312 0.005394 -0.048238 17 H -0.006303 0.006843 0.001262 -0.000567 -0.000167 -0.001141 18 H 0.002487 -0.000286 0.000295 0.000022 -0.000110 -0.001282 19 O 0.252866 -0.036408 -0.040162 0.002065 -0.000018 0.000856 20 O -0.039936 0.002082 0.247432 -0.036269 0.001056 -0.000013 21 C -0.061968 0.005494 -0.061338 0.005459 -0.000125 -0.000091 22 H 0.004420 0.000164 0.004429 0.000193 0.000001 0.000001 23 H 0.002708 -0.000426 0.002675 -0.000451 0.000004 -0.000003 13 14 15 16 17 18 1 C -0.028688 0.000723 0.002408 -0.028212 0.004172 -0.005247 2 C -0.039858 0.001956 0.001951 0.366051 -0.038033 -0.034324 3 C 0.358457 -0.038494 -0.032380 -0.038476 0.001601 0.002438 4 C -0.027515 0.004390 -0.005395 -0.029016 0.000742 0.002220 5 H -0.000173 0.000016 0.000000 0.004914 -0.000177 0.000041 6 H 0.004847 -0.000176 0.000037 -0.000132 0.000015 0.000000 7 C -0.011494 0.001254 0.000271 -0.018496 -0.006303 0.002487 8 H 0.000551 -0.000555 0.000016 -0.001100 0.006843 -0.000286 9 C -0.025081 -0.005804 0.002808 -0.010699 0.001262 0.000295 10 H -0.001097 0.007239 -0.000294 0.000312 -0.000567 0.000022 11 H -0.047450 -0.001061 -0.001550 0.005394 -0.000167 -0.000110 12 H 0.005379 -0.000160 -0.000121 -0.048238 -0.001141 -0.001282 13 C 5.082487 0.359086 0.365788 0.338422 -0.029615 -0.036045 14 H 0.359086 0.620806 -0.041423 -0.030189 -0.010987 0.004717 15 H 0.365788 -0.041423 0.601938 -0.034749 0.004728 -0.010230 16 C 0.338422 -0.030189 -0.034749 5.068173 0.360085 0.366438 17 H -0.029615 -0.010987 0.004728 0.360085 0.620648 -0.042604 18 H -0.036045 0.004717 -0.010230 0.366438 -0.042604 0.605762 19 O 0.000183 -0.000003 0.000000 0.000482 0.000116 -0.000022 20 O 0.000755 0.000119 -0.000027 0.000151 -0.000003 0.000000 21 C -0.000060 -0.000007 0.000002 -0.000038 -0.000009 0.000002 22 H 0.000005 0.000000 0.000000 0.000003 0.000000 0.000000 23 H -0.000043 -0.000002 0.000001 -0.000028 -0.000002 0.000001 19 20 21 22 23 1 C 0.002013 0.001513 0.000004 0.000218 -0.000227 2 C -0.022810 -0.000138 0.001126 -0.000125 0.001226 3 C -0.000285 -0.027027 0.001052 -0.000150 0.001422 4 C 0.002131 0.002869 -0.000003 0.000268 -0.000775 5 H -0.000139 -0.000019 0.000004 -0.000004 0.000510 6 H -0.000013 -0.000012 0.000010 -0.000002 0.000481 7 C 0.252866 -0.039936 -0.061968 0.004420 0.002708 8 H -0.036408 0.002082 0.005494 0.000164 -0.000426 9 C -0.040162 0.247432 -0.061338 0.004429 0.002675 10 H 0.002065 -0.036269 0.005459 0.000193 -0.000451 11 H -0.000018 0.001056 -0.000125 0.000001 0.000004 12 H 0.000856 -0.000013 -0.000091 0.000001 -0.000003 13 C 0.000183 0.000755 -0.000060 0.000005 -0.000043 14 H -0.000003 0.000119 -0.000007 0.000000 -0.000002 15 H 0.000000 -0.000027 0.000002 0.000000 0.000001 16 C 0.000482 0.000151 -0.000038 0.000003 -0.000028 17 H 0.000116 -0.000003 -0.000009 0.000000 -0.000002 18 H -0.000022 0.000000 0.000002 0.000000 0.000001 19 O 8.179092 -0.044955 0.259170 -0.035312 -0.045551 20 O -0.044955 8.189736 0.263489 -0.035887 -0.045729 21 C 0.259170 0.263489 4.659866 0.357824 0.365104 22 H -0.035312 -0.035887 0.357824 0.628265 -0.069559 23 H -0.045551 -0.045729 0.365104 -0.069559 0.644708 Mulliken charges: 1 1 C -0.106113 2 C -0.157494 3 C -0.157113 4 C -0.109147 5 H 0.122750 6 H 0.122902 7 C 0.089091 8 H 0.155067 9 C 0.084931 10 H 0.154343 11 H 0.125228 12 H 0.123801 13 C -0.268841 14 H 0.128552 15 H 0.146220 16 C -0.271052 17 H 0.129396 18 H 0.145726 19 O -0.473296 20 O -0.479186 21 C 0.205032 22 H 0.145248 23 H 0.143956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016636 2 C -0.033693 3 C -0.031884 4 C 0.013755 7 C 0.244158 9 C 0.239274 13 C 0.005932 16 C 0.004070 19 O -0.473296 20 O -0.479186 21 C 0.494235 APT charges: 1 1 C -0.463908 2 C -0.559443 3 C -0.559473 4 C -0.469278 5 H 0.504661 6 H 0.502801 7 C -0.387716 8 H 0.480028 9 C -0.382440 10 H 0.477567 11 H 0.480713 12 H 0.486147 13 C -0.930780 14 H 0.401428 15 H 0.565248 16 C -0.934718 17 H 0.399288 18 H 0.569616 19 O -0.277845 20 O -0.297524 21 C -0.597689 22 H 0.652622 23 H 0.340697 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.040753 2 C -0.073297 3 C -0.078760 4 C 0.033523 7 C 0.092312 9 C 0.095127 13 C 0.035896 16 C 0.034186 19 O -0.277845 20 O -0.297524 21 C 0.395630 Electronic spatial extent (au): = 1471.3269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3981 Y= 0.0001 Z= -0.5652 Tot= 0.6913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7612 YY= -66.7979 ZZ= -61.8720 XY= 0.0479 XZ= 3.0366 YZ= 0.1301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2842 YY= -2.3209 ZZ= 2.6050 XY= 0.0479 XZ= 3.0366 YZ= 0.1301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.2035 YYY= -0.0148 ZZZ= -2.9716 XYY= -4.7442 XXY= 0.3406 XXZ= 2.4005 XZZ= 10.2044 YZZ= 0.2790 YYZ= -1.1150 XYZ= 0.1954 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8260 YYYY= -452.6379 ZZZZ= -380.2219 XXXY= 1.1782 XXXZ= 17.3804 YYYX= -0.5253 YYYZ= 0.1299 ZZZX= 4.0100 ZZZY= -0.2875 XXYY= -276.0003 XXZZ= -253.1332 YYZZ= -134.8960 XXYZ= 0.2965 YYXZ= 0.2004 ZZXY= -0.1404 N-N= 6.503300365344D+02 E-N=-2.465515653558D+03 KE= 4.956784183777D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 173.866 -0.511 167.019 -25.782 -1.642 162.590 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 -0.000015170 -0.000007692 0.000027361 2 6 -0.021446539 0.007763817 -0.013571346 3 6 -0.021721247 -0.007996937 -0.014122649 4 6 -0.000016197 0.000014077 0.000005181 5 1 -0.000004324 -0.000002449 -0.000002437 6 1 -0.000000224 0.000003197 -0.000003878 7 6 0.021483286 -0.007752541 0.013583538 8 1 -0.000012619 0.000009760 -0.000016133 9 6 0.021827714 0.007964192 0.014095500 10 1 -0.000002404 -0.000000160 -0.000003207 11 1 -0.000014077 0.000001022 -0.000000599 12 1 -0.000008917 0.000001096 -0.000020491 13 6 -0.000009512 0.000013409 0.000003654 14 1 -0.000000799 0.000004766 0.000001669 15 1 0.000005169 -0.000003819 -0.000009976 16 6 0.000000745 0.000000597 -0.000014341 17 1 0.000005430 0.000000546 0.000002290 18 1 -0.000003119 -0.000001174 0.000008215 19 8 -0.000030049 -0.000030103 0.000000815 20 8 -0.000025419 0.000007542 0.000027049 21 6 -0.000013678 0.000024346 0.000017671 22 1 0.000002332 -0.000009570 -0.000005755 23 1 -0.000000385 -0.000003925 -0.000002132 ------------------------------------------------------------------- Cartesian Forces: Max 0.021827714 RMS 0.006465449 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026551920 RMS 0.003000702 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 --- -0.04228 -0.00158 0.00086 0.00234 0.00339 Eigenvalues --- 0.01348 0.01427 0.01615 0.01672 0.02272 Eigenvalues --- 0.02412 0.02505 0.02741 0.02930 0.03399 Eigenvalues --- 0.03688 0.04068 0.04291 0.04597 0.04642 Eigenvalues --- 0.04784 0.05478 0.05822 0.06255 0.07107 Eigenvalues --- 0.07270 0.08329 0.08461 0.08519 0.08928 Eigenvalues --- 0.09936 0.10262 0.10577 0.11526 0.11743 Eigenvalues --- 0.11798 0.13123 0.15189 0.18156 0.18555 Eigenvalues --- 0.24496 0.24791 0.26754 0.27100 0.28730 Eigenvalues --- 0.31992 0.32161 0.32446 0.32596 0.32820 Eigenvalues --- 0.33239 0.33571 0.34273 0.34759 0.35197 Eigenvalues --- 0.35390 0.35496 0.35589 0.35975 0.36187 Eigenvalues --- 0.37146 0.41286 0.45299 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D58 1 -0.60580 -0.60017 0.13545 0.12522 -0.12323 D67 D63 D34 D6 D33 1 -0.11613 0.11201 -0.11050 0.11046 -0.10383 RFO step: Lambda0=1.753317931D-02 Lambda=-6.30585712D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.02843513 RMS(Int)= 0.00367107 Iteration 2 RMS(Cart)= 0.00578432 RMS(Int)= 0.00057705 Iteration 3 RMS(Cart)= 0.00000817 RMS(Int)= 0.00057702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68940 -0.00042 0.00000 -0.01831 -0.01844 2.67096 R2 2.60147 -0.00089 0.00000 0.01685 0.01703 2.61850 R3 2.05588 0.00000 0.00000 -0.00079 -0.00079 2.05510 R4 4.15740 -0.02609 0.00000 -0.07956 -0.07929 4.07811 R5 2.05757 0.00000 0.00000 0.00065 0.00065 2.05822 R6 2.87277 -0.00034 0.00000 -0.00006 -0.00019 2.87258 R7 2.69949 -0.00040 0.00000 -0.03559 -0.03529 2.66420 R8 3.95935 -0.02655 0.00000 0.24596 0.24544 4.20478 R9 2.05891 0.00000 0.00000 -0.00176 -0.00176 2.05715 R10 2.87845 -0.00033 0.00000 -0.00988 -0.00956 2.86888 R11 2.05496 0.00000 0.00000 0.00075 0.00075 2.05571 R12 2.05194 0.00001 0.00000 -0.00119 -0.00119 2.05076 R13 2.72056 0.00177 0.00000 -0.03604 -0.03612 2.68444 R14 2.62266 0.00003 0.00000 0.00981 0.00976 2.63242 R15 2.05506 0.00000 0.00000 -0.00621 -0.00621 2.04885 R16 2.63796 0.00004 0.00000 -0.01461 -0.01435 2.62361 R17 2.07495 0.00000 0.00000 -0.00026 -0.00026 2.07469 R18 2.07456 0.00000 0.00000 0.00175 0.00175 2.07631 R19 2.94379 -0.00090 0.00000 0.00001 0.00025 2.94404 R20 2.07475 0.00000 0.00000 0.00053 0.00053 2.07527 R21 2.07609 0.00000 0.00000 -0.00089 -0.00089 2.07519 R22 2.68795 0.00004 0.00000 -0.00294 -0.00327 2.68469 R23 2.68136 0.00003 0.00000 0.00729 0.00708 2.68844 R24 2.07366 0.00000 0.00000 0.00065 0.00065 2.07431 R25 2.07377 0.00000 0.00000 -0.00012 -0.00012 2.07365 A1 2.05626 -0.00052 0.00000 0.00009 -0.00012 2.05614 A2 2.09990 0.00027 0.00000 -0.00033 -0.00050 2.09940 A3 2.11195 0.00017 0.00000 -0.00563 -0.00579 2.10617 A4 1.75464 -0.00054 0.00000 0.01189 0.01243 1.76707 A5 2.05970 -0.00034 0.00000 0.00054 0.00081 2.06050 A6 2.05755 0.00085 0.00000 0.00993 0.00915 2.06670 A7 1.78331 0.00085 0.00000 -0.02419 -0.02458 1.75874 A8 1.68997 -0.00053 0.00000 -0.00128 -0.00123 1.68873 A9 2.01558 -0.00037 0.00000 -0.00279 -0.00260 2.01297 A10 1.78977 -0.00048 0.00000 -0.04417 -0.04363 1.74614 A11 2.04882 -0.00034 0.00000 0.01993 0.01803 2.06685 A12 2.04258 0.00084 0.00000 0.03030 0.02785 2.07043 A13 1.77481 0.00076 0.00000 -0.00973 -0.00922 1.76559 A14 1.72425 -0.00048 0.00000 -0.05126 -0.05069 1.67355 A15 2.00480 -0.00036 0.00000 0.01596 0.01405 2.01886 A16 2.04870 -0.00050 0.00000 0.01036 0.01073 2.05943 A17 2.11416 0.00016 0.00000 -0.00937 -0.00958 2.10458 A18 2.10251 0.00025 0.00000 -0.00318 -0.00342 2.09910 A19 1.68096 -0.00048 0.00000 -0.03344 -0.03371 1.64725 A20 1.84550 0.00125 0.00000 0.03672 0.03651 1.88202 A21 1.91167 -0.00052 0.00000 -0.02339 -0.02352 1.88815 A22 2.13318 -0.00013 0.00000 0.01075 0.01091 2.14409 A23 1.98050 0.00023 0.00000 0.00515 0.00444 1.98495 A24 1.88685 -0.00031 0.00000 -0.00107 -0.00047 1.88638 A25 1.89041 0.00132 0.00000 -0.03496 -0.03524 1.85517 A26 1.70034 -0.00050 0.00000 -0.05619 -0.05445 1.64589 A27 1.90675 -0.00053 0.00000 -0.01654 -0.01620 1.89055 A28 2.10807 -0.00015 0.00000 0.05004 0.04747 2.15554 A29 1.87497 -0.00034 0.00000 0.01747 0.01652 1.89149 A30 1.96867 0.00024 0.00000 0.02245 0.01951 1.98818 A31 1.91889 0.00017 0.00000 0.00305 0.00282 1.92171 A32 1.89261 0.00015 0.00000 -0.00158 -0.00153 1.89107 A33 1.95431 -0.00050 0.00000 0.00455 0.00480 1.95912 A34 1.84811 -0.00008 0.00000 -0.00430 -0.00426 1.84385 A35 1.93621 -0.00023 0.00000 0.00112 0.00112 1.93732 A36 1.91017 0.00053 0.00000 -0.00346 -0.00363 1.90654 A37 1.95500 -0.00046 0.00000 0.00333 0.00310 1.95810 A38 1.91852 0.00017 0.00000 0.00109 0.00128 1.91980 A39 1.89606 0.00012 0.00000 -0.00363 -0.00368 1.89237 A40 1.93745 -0.00027 0.00000 -0.00030 -0.00020 1.93725 A41 1.90816 0.00055 0.00000 -0.00024 -0.00022 1.90794 A42 1.84493 -0.00007 0.00000 -0.00058 -0.00061 1.84432 A43 1.87490 0.00023 0.00000 -0.00377 -0.00404 1.87086 A44 1.87626 0.00024 0.00000 -0.00583 -0.00533 1.87093 A45 1.87367 0.00008 0.00000 -0.00004 -0.00033 1.87335 A46 1.90689 -0.00018 0.00000 0.00414 0.00421 1.91110 A47 1.92028 0.00013 0.00000 0.00363 0.00369 1.92397 A48 1.90935 -0.00016 0.00000 -0.00018 -0.00008 1.90927 A49 1.92714 0.00013 0.00000 -0.00690 -0.00686 1.92028 A50 1.92568 0.00000 0.00000 -0.00054 -0.00056 1.92512 D1 -1.10069 0.00103 0.00000 -0.02454 -0.02486 -1.12555 D2 -3.02045 0.00048 0.00000 -0.00329 -0.00357 -3.02402 D3 0.70756 0.00036 0.00000 -0.01585 -0.01586 0.69170 D4 1.85709 0.00055 0.00000 -0.06055 -0.06068 1.79641 D5 -0.06267 0.00001 0.00000 -0.03930 -0.03939 -0.10207 D6 -2.61785 -0.00011 0.00000 -0.05186 -0.05168 -2.66953 D7 0.01671 0.00000 0.00000 -0.02790 -0.02759 -0.01088 D8 2.95749 -0.00045 0.00000 -0.04039 -0.04016 2.91733 D9 -2.93973 0.00047 0.00000 0.00778 0.00778 -2.93195 D10 0.00105 0.00001 0.00000 -0.00471 -0.00478 -0.00373 D11 -3.10536 0.00035 0.00000 0.01879 0.01810 -3.08726 D12 0.97778 0.00027 0.00000 0.00882 0.00873 0.98651 D13 -1.05153 0.00021 0.00000 0.00188 0.00179 -1.04974 D14 -0.97735 0.00008 0.00000 0.01522 0.01476 -0.96259 D15 3.10579 0.00000 0.00000 0.00525 0.00539 3.11118 D16 1.07648 -0.00005 0.00000 -0.00169 -0.00155 1.07493 D17 1.08176 -0.00026 0.00000 0.00583 0.00574 1.08751 D18 -1.11828 -0.00034 0.00000 -0.00414 -0.00363 -1.12191 D19 3.13560 -0.00040 0.00000 -0.01108 -0.01057 3.12503 D20 -0.66336 -0.00040 0.00000 0.01493 0.01479 -0.64856 D21 -2.82593 0.00015 0.00000 0.01216 0.01191 -2.81402 D22 1.44626 0.00008 0.00000 0.01429 0.01400 1.46027 D23 1.18258 -0.00109 0.00000 0.03075 0.03114 1.21372 D24 -0.97999 -0.00055 0.00000 0.02798 0.02826 -0.95174 D25 -2.99098 -0.00062 0.00000 0.03011 0.03035 -2.96063 D26 3.05011 -0.00051 0.00000 0.00172 0.00185 3.05195 D27 0.88753 0.00003 0.00000 -0.00104 -0.00104 0.88649 D28 -1.12346 -0.00004 0.00000 0.00108 0.00106 -1.12240 D29 1.12101 -0.00093 0.00000 -0.01002 -0.01028 1.11073 D30 -1.82118 -0.00047 0.00000 0.00314 0.00300 -1.81818 D31 3.04837 -0.00047 0.00000 -0.04126 -0.04175 3.00662 D32 0.10619 0.00000 0.00000 -0.02809 -0.02848 0.07771 D33 -0.74332 -0.00040 0.00000 0.06563 0.06617 -0.67715 D34 2.59768 0.00007 0.00000 0.07880 0.07945 2.67712 D35 -0.98252 -0.00025 0.00000 0.00635 0.00584 -0.97668 D36 3.10281 -0.00035 0.00000 -0.00776 -0.00898 3.09383 D37 1.05474 -0.00021 0.00000 -0.00136 -0.00197 1.05276 D38 -3.10874 0.00002 0.00000 0.00522 0.00544 -3.10330 D39 0.97658 -0.00008 0.00000 -0.00889 -0.00937 0.96721 D40 -1.07149 0.00006 0.00000 -0.00249 -0.00237 -1.07386 D41 1.11829 0.00033 0.00000 0.00724 0.00800 1.12629 D42 -1.07957 0.00023 0.00000 -0.00688 -0.00681 -1.08638 D43 -3.12764 0.00037 0.00000 -0.00048 0.00019 -3.12745 D44 2.87123 -0.00010 0.00000 -0.05561 -0.05620 2.81503 D45 -1.39890 -0.00002 0.00000 -0.05998 -0.06061 -1.45951 D46 0.71048 0.00043 0.00000 -0.06249 -0.06315 0.64733 D47 0.96870 0.00047 0.00000 0.01630 0.01657 0.98527 D48 2.98175 0.00054 0.00000 0.01193 0.01216 2.99391 D49 -1.19205 0.00099 0.00000 0.00942 0.00961 -1.18243 D50 -0.90432 -0.00004 0.00000 0.04989 0.05010 -0.85422 D51 1.10873 0.00004 0.00000 0.04553 0.04569 1.15442 D52 -3.06507 0.00049 0.00000 0.04301 0.04315 -3.02192 D53 -0.00039 0.00000 0.00000 -0.00375 -0.00368 -0.00406 D54 1.93392 0.00026 0.00000 -0.07447 -0.07586 1.85806 D55 -2.05804 0.00011 0.00000 0.02485 0.02517 -2.03287 D56 -1.88917 -0.00027 0.00000 0.00603 0.00627 -1.88289 D57 0.04513 0.00000 0.00000 -0.06469 -0.06590 -0.02077 D58 2.33636 -0.00015 0.00000 0.03463 0.03512 2.37148 D59 2.04570 -0.00012 0.00000 -0.01253 -0.01236 2.03334 D60 -2.30318 0.00015 0.00000 -0.08325 -0.08454 -2.38772 D61 -0.01196 0.00000 0.00000 0.01607 0.01648 0.00453 D62 1.85613 0.00085 0.00000 0.03052 0.03027 1.88640 D63 -2.57118 0.00010 0.00000 -0.02000 -0.02046 -2.59165 D64 -0.14682 -0.00018 0.00000 -0.00010 -0.00020 -0.14702 D65 -1.88064 -0.00090 0.00000 0.01418 0.01447 -1.86617 D66 0.16639 0.00019 0.00000 -0.02641 -0.02678 0.13961 D67 2.53210 -0.00012 0.00000 0.07913 0.07868 2.61077 D68 -0.02632 0.00000 0.00000 0.02506 0.02479 -0.00152 D69 2.12563 -0.00031 0.00000 0.02867 0.02856 2.15419 D70 -2.12892 -0.00022 0.00000 0.02764 0.02757 -2.10134 D71 -2.17732 0.00030 0.00000 0.01700 0.01679 -2.16053 D72 -0.02538 0.00000 0.00000 0.02061 0.02056 -0.00482 D73 2.00327 0.00008 0.00000 0.01958 0.01957 2.02284 D74 2.07286 0.00022 0.00000 0.02367 0.02351 2.09637 D75 -2.05838 -0.00008 0.00000 0.02728 0.02728 -2.03110 D76 -0.02974 0.00000 0.00000 0.02626 0.02629 -0.00345 D77 0.24966 0.00034 0.00000 -0.01717 -0.01726 0.23240 D78 2.31854 0.00010 0.00000 -0.01515 -0.01524 2.30331 D79 -1.84808 0.00007 0.00000 -0.01089 -0.01088 -1.85895 D80 -0.25734 -0.00036 0.00000 0.02766 0.02767 -0.22966 D81 -2.32464 -0.00009 0.00000 0.02285 0.02288 -2.30175 D82 1.83603 -0.00008 0.00000 0.02807 0.02801 1.86404 Item Value Threshold Converged? Maximum Force 0.026552 0.000450 NO RMS Force 0.003001 0.000300 NO Maximum Displacement 0.125389 0.001800 NO RMS Displacement 0.030374 0.001200 NO Predicted change in Energy= 3.887010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820416 -0.696444 1.474513 2 6 0 1.043049 -1.335623 0.233703 3 6 0 1.043943 1.370785 0.283586 4 6 0 0.814533 0.689024 1.496107 5 1 0 0.460868 -1.266153 2.328234 6 1 0 0.446614 1.227449 2.366805 7 6 0 -0.699765 -0.715646 -0.877773 8 1 0 -0.448754 -1.299055 -1.757726 9 6 0 -0.732736 0.704518 -0.878509 10 1 0 -0.493195 1.308256 -1.746621 11 1 0 0.915061 2.451556 0.264440 12 1 0 0.938040 -2.418800 0.189271 13 6 0 2.077422 0.814517 -0.679357 14 1 0 1.918227 1.227785 -1.683950 15 1 0 3.068723 1.170234 -0.366292 16 6 0 2.077087 -0.743102 -0.709907 17 1 0 1.912795 -1.116634 -1.729465 18 1 0 3.068260 -1.112436 -0.414794 19 8 0 -1.830147 -1.174014 -0.204995 20 8 0 -1.874543 1.116125 -0.204428 21 6 0 -2.458434 -0.042072 0.380053 22 1 0 -3.532555 -0.061982 0.154734 23 1 0 -2.297134 -0.037182 1.465451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413410 0.000000 3 C 2.396186 2.706868 0.000000 4 C 1.385649 2.396890 1.409835 0.000000 5 H 1.087511 2.175045 3.387330 2.154120 0.000000 6 H 2.153433 3.387506 2.171900 1.087833 2.493941 7 C 2.800815 2.158043 2.956766 3.146665 3.453781 8 H 3.524387 2.488494 3.677383 4.016937 4.186116 9 C 3.148283 2.924483 2.225076 2.834269 3.948599 10 H 4.014984 3.643051 2.547242 3.550899 4.913477 11 H 3.373891 3.789466 1.088597 2.152586 4.276318 12 H 2.152254 1.089162 3.792238 3.373670 2.476176 13 C 2.915858 2.554743 1.518148 2.518587 3.998505 14 H 3.857944 3.318793 2.157781 3.408983 4.943808 15 H 3.453684 3.277601 2.135953 2.963353 4.471840 16 C 2.520534 1.520104 2.554003 2.917452 3.480811 17 H 3.411060 2.158342 3.315800 3.856280 4.312234 18 H 2.965693 2.138186 3.279022 3.460648 3.787654 19 O 3.174005 2.910985 3.869768 3.654996 3.416795 20 O 3.656097 3.836062 2.969944 3.210197 4.188528 21 C 3.518082 3.735650 3.777846 3.534458 3.717002 22 H 4.592681 4.750216 4.797266 4.610908 4.703356 23 H 3.186507 3.789456 3.813394 3.195433 3.140277 6 7 8 9 10 6 H 0.000000 7 C 3.951846 0.000000 8 H 4.919010 1.085214 0.000000 9 C 3.492333 1.420547 2.206348 0.000000 10 H 4.220194 2.212182 2.607713 1.084204 0.000000 11 H 2.477463 3.734097 4.473950 2.659644 2.708262 12 H 4.275311 2.592628 2.639664 3.699562 4.437010 13 C 3.479821 3.177033 3.465781 2.819353 2.826818 14 H 4.309786 3.358679 3.463086 2.819601 2.413578 15 H 3.787947 4.244956 4.517313 3.863980 3.822514 16 C 4.000958 2.782056 2.790499 3.165301 3.448070 17 H 4.942048 2.776983 2.368753 3.322582 3.416017 18 H 4.481672 3.817041 3.769308 4.238386 4.507490 19 O 4.191041 1.393017 2.082032 2.277458 3.213365 20 O 3.465747 2.277912 3.206041 1.388355 2.079278 21 C 3.741413 2.264674 3.192009 2.262612 3.195042 22 H 4.731773 3.085134 3.833756 3.081250 3.838022 23 H 3.152759 2.915922 3.923991 2.914037 3.921965 11 12 13 14 15 11 H 0.000000 12 H 4.870990 0.000000 13 C 2.218498 3.536531 0.000000 14 H 2.510016 4.215128 1.097879 0.000000 15 H 2.584157 4.210656 1.098736 1.750192 0.000000 16 C 3.536311 2.216735 1.557918 2.204175 2.182261 17 H 4.207506 2.515419 2.204353 2.344867 2.902443 18 H 4.218965 2.570859 2.182866 2.899994 2.283185 19 O 4.571793 3.060686 4.410031 4.691083 5.433272 20 O 3.128115 4.534458 3.991811 4.072660 4.946211 21 C 4.196668 4.149852 4.736042 5.002780 5.707555 22 H 5.109912 5.053910 5.738973 5.895362 6.735480 23 H 4.237269 4.215103 4.945942 5.411852 5.797030 16 17 18 19 20 16 C 0.000000 17 H 1.098188 0.000000 18 H 1.098146 1.750279 0.000000 19 O 3.963218 4.041895 4.903284 0.000000 20 O 4.396317 4.653480 5.426051 2.290569 0.000000 21 C 4.717034 4.971156 5.685227 1.420675 1.422662 22 H 5.716609 5.857844 6.708098 2.064997 2.065415 23 H 4.936023 5.394090 5.786100 2.073850 2.072969 21 22 23 21 C 0.000000 22 H 1.097680 0.000000 23 H 1.097329 1.801349 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 -0.802147 0.677747 1.489395 2 6 0 -1.013137 1.349125 0.263645 3 6 0 -1.068041 -1.357163 0.252402 4 6 0 -0.823918 -0.707697 1.479689 5 1 0 -0.430488 1.220727 2.355260 6 1 0 -0.466008 -1.272898 2.337493 7 6 0 0.715898 0.719790 -0.863973 8 1 0 0.475763 1.327831 -1.730177 9 6 0 0.720496 -0.700370 -0.896824 10 1 0 0.468126 -1.279432 -1.778013 11 1 0 -0.960790 -2.439581 0.208676 12 1 0 -0.886556 2.430719 0.243538 13 6 0 -2.091110 -0.758766 -0.696294 14 1 0 -1.941147 -1.152312 -1.710183 15 1 0 -3.089022 -1.101623 -0.389961 16 6 0 -2.059692 0.798829 -0.691663 17 1 0 -1.888931 1.191961 -1.702754 18 1 0 -3.043011 1.181096 -0.386905 19 8 0 1.855844 1.140193 -0.182591 20 8 0 1.854488 -1.149803 -0.233800 21 6 0 2.461947 -0.016992 0.375872 22 1 0 3.536038 -0.013424 0.149564 23 1 0 2.301603 -0.043197 1.461106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9345880 1.0095326 0.9439887 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2215500457 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.18D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.012833 -0.000329 0.008082 Ang= -1.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.494280634 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0096 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 0.000510462 -0.000238574 0.000735194 2 6 -0.015536744 0.005404830 -0.010331838 3 6 -0.015178805 -0.005244235 -0.010810324 4 6 -0.000427320 -0.000191439 0.000896805 5 1 0.000046474 -0.000039528 0.000013875 6 1 0.000088005 0.000046854 0.000014312 7 6 0.015510481 -0.006765636 0.009828290 8 1 -0.000527174 0.000174358 -0.000299674 9 6 0.014735758 0.006350978 0.009335095 10 1 0.000078304 0.000034062 -0.000150189 11 1 0.000155656 0.000141256 0.000095353 12 1 0.000144595 -0.000009024 0.000083170 13 6 0.000426096 0.000014722 0.000003727 14 1 -0.000033237 0.000046209 0.000006558 15 1 -0.000006785 -0.000045921 -0.000094244 16 6 0.000558437 -0.000120748 0.000348718 17 1 0.000019212 -0.000002540 0.000011572 18 1 0.000034259 0.000044039 0.000020809 19 8 -0.000079606 0.000064508 -0.000054631 20 8 -0.000372625 0.000250802 0.000510349 21 6 -0.000099221 0.000097218 -0.000124220 22 1 0.000021451 -0.000000846 -0.000070167 23 1 -0.000067676 -0.000011344 0.000031460 ------------------------------------------------------------------- Cartesian Forces: Max 0.015536744 RMS 0.004636420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018044934 RMS 0.002046467 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 --- -0.04304 -0.00040 0.00089 0.00233 0.00340 Eigenvalues --- 0.01351 0.01427 0.01618 0.01675 0.02272 Eigenvalues --- 0.02412 0.02505 0.02742 0.02952 0.03384 Eigenvalues --- 0.03687 0.04067 0.04289 0.04589 0.04641 Eigenvalues --- 0.04781 0.05468 0.05810 0.06246 0.07104 Eigenvalues --- 0.07270 0.08326 0.08457 0.08516 0.08921 Eigenvalues --- 0.09934 0.10262 0.10576 0.11525 0.11741 Eigenvalues --- 0.11788 0.13115 0.15176 0.18150 0.18544 Eigenvalues --- 0.24490 0.24789 0.26752 0.27097 0.28729 Eigenvalues --- 0.32001 0.32161 0.32447 0.32598 0.32818 Eigenvalues --- 0.33238 0.33571 0.34268 0.34759 0.35197 Eigenvalues --- 0.35390 0.35498 0.35589 0.35975 0.36186 Eigenvalues --- 0.37143 0.41284 0.45301 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D58 1 0.60308 0.60041 -0.13313 -0.13115 0.12556 D67 D63 D34 D6 D33 1 0.11811 -0.11292 0.11236 -0.11028 0.10757 RFO step: Lambda0=9.710052683D-03 Lambda=-2.95436615D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.02665731 RMS(Int)= 0.00383547 Iteration 2 RMS(Cart)= 0.00610848 RMS(Int)= 0.00053952 Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00053948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67096 0.00026 0.00000 -0.01290 -0.01296 2.65800 R2 2.61850 -0.00042 0.00000 0.01576 0.01596 2.63446 R3 2.05510 0.00002 0.00000 -0.00081 -0.00081 2.05429 R4 4.07811 -0.01775 0.00000 -0.09479 -0.09447 3.98364 R5 2.05822 -0.00001 0.00000 0.00077 0.00077 2.05899 R6 2.87258 0.00002 0.00000 0.00113 0.00110 2.87368 R7 2.66420 0.00069 0.00000 -0.02882 -0.02856 2.63564 R8 4.20478 -0.01804 0.00000 0.24870 0.24815 4.45294 R9 2.05715 0.00012 0.00000 -0.00129 -0.00129 2.05586 R10 2.86888 0.00008 0.00000 -0.00807 -0.00788 2.86101 R11 2.05571 0.00000 0.00000 0.00076 0.00076 2.05647 R12 2.05076 0.00003 0.00000 -0.00027 -0.00027 2.05049 R13 2.68444 0.00212 0.00000 -0.02830 -0.02832 2.65613 R14 2.63242 0.00003 0.00000 0.01103 0.01099 2.64341 R15 2.04885 0.00016 0.00000 -0.00549 -0.00549 2.04336 R16 2.62361 0.00051 0.00000 -0.01377 -0.01351 2.61010 R17 2.07469 0.00002 0.00000 -0.00009 -0.00009 2.07460 R18 2.07631 -0.00005 0.00000 0.00157 0.00157 2.07787 R19 2.94404 -0.00048 0.00000 0.00037 0.00058 2.94462 R20 2.07527 -0.00001 0.00000 0.00037 0.00037 2.07564 R21 2.07519 0.00002 0.00000 -0.00099 -0.00099 2.07420 R22 2.68469 0.00028 0.00000 -0.00407 -0.00441 2.68027 R23 2.68844 0.00010 0.00000 0.00706 0.00684 2.69528 R24 2.07431 -0.00001 0.00000 0.00084 0.00084 2.07516 R25 2.07365 0.00002 0.00000 -0.00001 -0.00001 2.07364 A1 2.05614 -0.00040 0.00000 -0.00271 -0.00280 2.05334 A2 2.09940 0.00017 0.00000 0.00033 0.00011 2.09951 A3 2.10617 0.00014 0.00000 -0.00438 -0.00456 2.10161 A4 1.76707 -0.00023 0.00000 0.01760 0.01804 1.78511 A5 2.06050 -0.00031 0.00000 -0.00161 -0.00132 2.05918 A6 2.06670 0.00047 0.00000 0.00246 0.00167 2.06837 A7 1.75874 0.00056 0.00000 -0.02176 -0.02210 1.73664 A8 1.68873 -0.00018 0.00000 0.00960 0.00968 1.69842 A9 2.01297 -0.00023 0.00000 -0.00413 -0.00385 2.00913 A10 1.74614 -0.00031 0.00000 -0.04515 -0.04467 1.70147 A11 2.06685 -0.00024 0.00000 0.01449 0.01297 2.07982 A12 2.07043 0.00042 0.00000 0.02427 0.02188 2.09231 A13 1.76559 0.00054 0.00000 -0.00339 -0.00306 1.76253 A14 1.67355 -0.00014 0.00000 -0.04715 -0.04669 1.62687 A15 2.01886 -0.00022 0.00000 0.01178 0.01039 2.02925 A16 2.05943 -0.00040 0.00000 0.01145 0.01182 2.07125 A17 2.10458 0.00017 0.00000 -0.00792 -0.00810 2.09648 A18 2.09910 0.00018 0.00000 -0.00391 -0.00410 2.09499 A19 1.64725 -0.00008 0.00000 -0.01840 -0.01860 1.62865 A20 1.88202 0.00076 0.00000 0.03770 0.03747 1.91949 A21 1.88815 -0.00012 0.00000 -0.02093 -0.02101 1.86714 A22 2.14409 -0.00021 0.00000 0.00251 0.00252 2.14660 A23 1.98495 0.00015 0.00000 0.00067 0.00032 1.98527 A24 1.88638 -0.00035 0.00000 -0.00332 -0.00277 1.88362 A25 1.85517 0.00089 0.00000 -0.03823 -0.03844 1.81673 A26 1.64589 -0.00039 0.00000 -0.05192 -0.05015 1.59574 A27 1.89055 -0.00030 0.00000 -0.01664 -0.01636 1.87419 A28 2.15554 -0.00009 0.00000 0.04432 0.04152 2.19706 A29 1.89149 -0.00027 0.00000 0.01636 0.01527 1.90676 A30 1.98818 0.00020 0.00000 0.01834 0.01553 2.00371 A31 1.92171 0.00007 0.00000 0.00173 0.00159 1.92330 A32 1.89107 0.00015 0.00000 -0.00048 -0.00043 1.89065 A33 1.95912 -0.00032 0.00000 0.00469 0.00482 1.96393 A34 1.84385 -0.00007 0.00000 -0.00464 -0.00462 1.83923 A35 1.93732 -0.00014 0.00000 0.00153 0.00154 1.93887 A36 1.90654 0.00034 0.00000 -0.00353 -0.00363 1.90290 A37 1.95810 -0.00021 0.00000 0.00265 0.00255 1.96065 A38 1.91980 0.00007 0.00000 0.00133 0.00144 1.92124 A39 1.89237 0.00009 0.00000 -0.00420 -0.00425 1.88812 A40 1.93725 -0.00027 0.00000 -0.00091 -0.00084 1.93641 A41 1.90794 0.00037 0.00000 0.00040 0.00039 1.90833 A42 1.84432 -0.00003 0.00000 0.00049 0.00048 1.84480 A43 1.87086 0.00025 0.00000 -0.00160 -0.00189 1.86898 A44 1.87093 0.00005 0.00000 -0.00398 -0.00358 1.86735 A45 1.87335 0.00027 0.00000 0.00067 0.00028 1.87363 A46 1.91110 -0.00017 0.00000 0.00359 0.00364 1.91473 A47 1.92397 0.00003 0.00000 0.00434 0.00447 1.92844 A48 1.90927 -0.00022 0.00000 -0.00045 -0.00035 1.90892 A49 1.92028 0.00009 0.00000 -0.00730 -0.00721 1.91306 A50 1.92512 0.00000 0.00000 -0.00080 -0.00082 1.92430 D1 -1.12555 0.00072 0.00000 -0.02385 -0.02419 -1.14974 D2 -3.02402 0.00031 0.00000 -0.00822 -0.00851 -3.03253 D3 0.69170 0.00052 0.00000 -0.00090 -0.00093 0.69077 D4 1.79641 0.00033 0.00000 -0.05848 -0.05864 1.73777 D5 -0.10207 -0.00007 0.00000 -0.04285 -0.04296 -0.14502 D6 -2.66953 0.00014 0.00000 -0.03554 -0.03538 -2.70491 D7 -0.01088 -0.00010 0.00000 -0.03304 -0.03281 -0.04370 D8 2.91733 -0.00033 0.00000 -0.03546 -0.03528 2.88206 D9 -2.93195 0.00028 0.00000 0.00111 0.00106 -2.93089 D10 -0.00373 0.00005 0.00000 -0.00131 -0.00140 -0.00514 D11 -3.08726 0.00023 0.00000 0.01519 0.01483 -3.07243 D12 0.98651 0.00025 0.00000 0.00824 0.00818 0.99470 D13 -1.04974 0.00033 0.00000 0.00318 0.00309 -1.04665 D14 -0.96259 0.00001 0.00000 0.01191 0.01167 -0.95092 D15 3.11118 0.00003 0.00000 0.00496 0.00503 3.11621 D16 1.07493 0.00011 0.00000 -0.00010 -0.00007 1.07486 D17 1.08751 -0.00015 0.00000 0.00518 0.00512 1.09263 D18 -1.12191 -0.00013 0.00000 -0.00176 -0.00152 -1.12343 D19 3.12503 -0.00005 0.00000 -0.00682 -0.00662 3.11841 D20 -0.64856 -0.00056 0.00000 -0.00440 -0.00454 -0.65310 D21 -2.81402 -0.00012 0.00000 -0.00610 -0.00634 -2.82036 D22 1.46027 -0.00017 0.00000 -0.00506 -0.00531 1.45496 D23 1.21372 -0.00081 0.00000 0.02270 0.02307 1.23679 D24 -0.95174 -0.00036 0.00000 0.02101 0.02127 -0.93047 D25 -2.96063 -0.00041 0.00000 0.02205 0.02230 -2.93834 D26 3.05195 -0.00032 0.00000 0.00199 0.00209 3.05404 D27 0.88649 0.00013 0.00000 0.00029 0.00028 0.88678 D28 -1.12240 0.00008 0.00000 0.00133 0.00131 -1.12109 D29 1.11073 -0.00056 0.00000 -0.00835 -0.00858 1.10216 D30 -1.81818 -0.00033 0.00000 -0.00542 -0.00560 -1.82379 D31 3.00662 -0.00020 0.00000 -0.03554 -0.03584 2.97078 D32 0.07771 0.00003 0.00000 -0.03261 -0.03287 0.04484 D33 -0.67715 -0.00034 0.00000 0.06689 0.06734 -0.60981 D34 2.67712 -0.00011 0.00000 0.06982 0.07031 2.74743 D35 -0.97668 -0.00020 0.00000 0.00330 0.00287 -0.97381 D36 3.09383 -0.00022 0.00000 -0.01109 -0.01227 3.08156 D37 1.05276 -0.00021 0.00000 -0.00548 -0.00601 1.04675 D38 -3.10330 -0.00002 0.00000 0.00435 0.00457 -3.09874 D39 0.96721 -0.00003 0.00000 -0.01004 -0.01058 0.95663 D40 -1.07386 -0.00002 0.00000 -0.00442 -0.00431 -1.07817 D41 1.12629 0.00013 0.00000 0.00587 0.00663 1.13292 D42 -1.08638 0.00011 0.00000 -0.00852 -0.00851 -1.09489 D43 -3.12745 0.00013 0.00000 -0.00291 -0.00225 -3.12970 D44 2.81503 0.00003 0.00000 -0.06187 -0.06232 2.75271 D45 -1.45951 0.00007 0.00000 -0.06675 -0.06722 -1.52673 D46 0.64733 0.00039 0.00000 -0.06853 -0.06902 0.57831 D47 0.98527 0.00037 0.00000 0.01261 0.01284 0.99811 D48 2.99391 0.00041 0.00000 0.00773 0.00794 3.00185 D49 -1.18243 0.00073 0.00000 0.00595 0.00614 -1.17629 D50 -0.85422 -0.00012 0.00000 0.03849 0.03861 -0.81561 D51 1.15442 -0.00007 0.00000 0.03361 0.03371 1.18814 D52 -3.02192 0.00025 0.00000 0.03183 0.03191 -2.99001 D53 -0.00406 0.00001 0.00000 -0.00165 -0.00161 -0.00568 D54 1.85806 0.00016 0.00000 -0.07664 -0.07797 1.78009 D55 -2.03287 0.00003 0.00000 0.02935 0.02964 -2.00324 D56 -1.88289 -0.00035 0.00000 -0.00834 -0.00810 -1.89099 D57 -0.02077 -0.00021 0.00000 -0.08333 -0.08445 -0.10522 D58 2.37148 -0.00033 0.00000 0.02265 0.02315 2.39463 D59 2.03334 0.00009 0.00000 -0.00810 -0.00798 2.02536 D60 -2.38772 0.00023 0.00000 -0.08309 -0.08433 -2.47206 D61 0.00453 0.00010 0.00000 0.02290 0.02327 0.02780 D62 1.88640 0.00047 0.00000 0.03146 0.03125 1.91766 D63 -2.59165 0.00037 0.00000 -0.00103 -0.00134 -2.59298 D64 -0.14702 -0.00017 0.00000 -0.00013 -0.00020 -0.14722 D65 -1.86617 -0.00075 0.00000 0.00809 0.00838 -1.85779 D66 0.13961 0.00001 0.00000 -0.03699 -0.03730 0.10231 D67 2.61077 -0.00022 0.00000 0.07016 0.06947 2.68025 D68 -0.00152 0.00002 0.00000 0.03758 0.03739 0.03586 D69 2.15419 -0.00024 0.00000 0.04057 0.04050 2.19469 D70 -2.10134 -0.00021 0.00000 0.04088 0.04083 -2.06051 D71 -2.16053 0.00027 0.00000 0.03072 0.03057 -2.12995 D72 -0.00482 0.00001 0.00000 0.03371 0.03369 0.02887 D73 2.02284 0.00004 0.00000 0.03402 0.03401 2.05685 D74 2.09637 0.00023 0.00000 0.03760 0.03747 2.13384 D75 -2.03110 -0.00002 0.00000 0.04059 0.04059 -1.99051 D76 -0.00345 0.00001 0.00000 0.04090 0.04091 0.03747 D77 0.23240 0.00026 0.00000 -0.02318 -0.02321 0.20919 D78 2.30331 0.00007 0.00000 -0.02137 -0.02146 2.28185 D79 -1.85895 -0.00002 0.00000 -0.01724 -0.01721 -1.87616 D80 -0.22966 -0.00016 0.00000 0.03753 0.03744 -0.19222 D81 -2.30175 0.00000 0.00000 0.03312 0.03313 -2.26862 D82 1.86404 0.00008 0.00000 0.03902 0.03890 1.90294 Item Value Threshold Converged? Maximum Force 0.018045 0.000450 NO RMS Force 0.002046 0.000300 NO Maximum Displacement 0.128864 0.001800 NO RMS Displacement 0.029292 0.001200 NO Predicted change in Energy= 2.423418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809077 -0.689064 1.466321 2 6 0 1.016322 -1.315354 0.224066 3 6 0 1.112135 1.397790 0.322712 4 6 0 0.833360 0.704404 1.500315 5 1 0 0.408052 -1.253093 2.304655 6 1 0 0.445458 1.236356 2.366811 7 6 0 -0.686538 -0.721089 -0.867260 8 1 0 -0.420988 -1.322661 -1.730378 9 6 0 -0.765909 0.681661 -0.907205 10 1 0 -0.490609 1.308451 -1.744195 11 1 0 0.976796 2.476976 0.298193 12 1 0 0.895927 -2.396923 0.170420 13 6 0 2.092725 0.822597 -0.677152 14 1 0 1.910739 1.246453 -1.673373 15 1 0 3.103817 1.153781 -0.399572 16 6 0 2.061068 -0.734820 -0.716134 17 1 0 1.891975 -1.098687 -1.738606 18 1 0 3.043080 -1.125866 -0.420321 19 8 0 -1.803579 -1.195834 -0.171867 20 8 0 -1.890887 1.093842 -0.219998 21 6 0 -2.460613 -0.067181 0.381428 22 1 0 -3.532398 -0.110528 0.146314 23 1 0 -2.311234 -0.030105 1.467904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406552 0.000000 3 C 2.398884 2.716627 0.000000 4 C 1.394094 2.396187 1.394721 0.000000 5 H 1.087085 2.168576 3.383935 2.158621 0.000000 6 H 2.156465 3.380601 2.156122 1.088235 2.490506 7 C 2.771910 2.108050 3.023393 3.153970 3.397381 8 H 3.483301 2.426059 3.737178 4.014942 4.119908 9 C 3.161185 2.905889 2.356392 2.890385 3.929059 10 H 3.998332 3.609605 2.617035 3.555926 4.874658 11 H 3.378825 3.793260 1.087915 2.146551 4.273497 12 H 2.145620 1.089571 3.803918 3.375021 2.470087 13 C 2.920162 2.557669 1.513979 2.518200 4.004720 14 H 3.849359 3.311060 2.155233 3.395123 4.932597 15 H 3.484748 3.292900 2.132612 2.994409 4.513651 16 C 2.516483 1.520688 2.554936 2.913980 3.482275 17 H 3.407641 2.160046 3.330102 3.855180 4.309737 18 H 2.956516 2.135156 3.263355 3.452766 3.792764 19 O 3.125132 2.850068 3.933558 3.655208 3.320807 20 O 3.648593 3.801747 3.066767 3.245406 4.143320 21 C 3.500658 3.697536 3.861880 3.563356 3.651634 22 H 4.574443 4.706220 4.886494 4.642981 4.635843 23 H 3.189133 3.777781 3.881984 3.229400 3.096833 6 7 8 9 10 6 H 0.000000 7 C 3.946165 0.000000 8 H 4.907775 1.085071 0.000000 9 C 3.534724 1.405561 2.194058 0.000000 10 H 4.216846 2.219558 2.632070 1.081300 0.000000 11 H 2.469947 3.788480 4.528371 2.777257 2.773098 12 H 4.269399 2.527725 2.549772 3.660691 4.395229 13 C 3.485742 3.184872 3.468454 2.871337 2.836944 14 H 4.297702 3.356619 3.469950 2.840853 2.403192 15 H 3.837521 4.254487 4.508665 3.931331 3.840811 16 C 4.000035 2.751793 2.744968 3.167763 3.426794 17 H 4.939564 2.747827 2.323797 3.305331 3.386894 18 H 4.482838 3.778048 3.708739 4.244126 4.490601 19 O 4.173560 1.398833 2.087246 2.267701 3.235359 20 O 3.488610 2.272307 3.206452 1.381204 2.080869 21 C 3.753159 2.265868 3.193121 2.256848 3.208045 22 H 4.750583 3.082051 3.830419 3.064462 3.852273 23 H 3.164065 2.927471 3.933540 2.921606 3.927338 11 12 13 14 15 11 H 0.000000 12 H 4.876244 0.000000 13 C 2.221163 3.537798 0.000000 14 H 2.504697 4.207566 1.097830 0.000000 15 H 2.600372 4.219855 1.099564 1.747739 0.000000 16 C 3.538380 2.214977 1.558226 2.205526 2.180447 17 H 4.215622 2.514341 2.204159 2.346122 2.887073 18 H 4.215004 2.564143 2.183035 2.912084 2.280551 19 O 4.630440 2.974409 4.417076 4.692062 5.445648 20 O 3.225708 4.483771 4.018922 4.072831 4.998291 21 C 4.277318 4.091281 4.758696 5.005653 5.750095 22 H 5.201065 4.983798 5.761148 5.897491 6.777597 23 H 4.297071 4.191798 4.972245 5.415005 5.849088 16 17 18 19 20 16 C 0.000000 17 H 1.098381 0.000000 18 H 1.097620 1.750331 0.000000 19 O 3.929918 4.015125 4.853527 0.000000 20 O 4.382705 4.628542 5.413988 2.291845 0.000000 21 C 4.700636 4.950108 5.661647 1.418339 1.426280 22 H 5.693893 5.826938 6.677492 2.065900 2.068634 23 H 4.937982 5.393565 5.782280 2.074967 2.070980 21 22 23 21 C 0.000000 22 H 1.098126 0.000000 23 H 1.097323 1.801196 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 -0.773311 0.645860 1.497214 2 6 0 -0.956012 1.340163 0.287689 3 6 0 -1.163107 -1.368349 0.253966 4 6 0 -0.854787 -0.745434 1.463165 5 1 0 -0.348531 1.151276 2.360853 6 1 0 -0.488118 -1.334605 2.301430 7 6 0 0.719795 0.730732 -0.836650 8 1 0 0.478239 1.384202 -1.668519 9 6 0 0.741422 -0.670455 -0.945323 10 1 0 0.439685 -1.243722 -1.811076 11 1 0 -1.072249 -2.449680 0.176333 12 1 0 -0.791341 2.417218 0.286572 13 6 0 -2.120334 -0.705207 -0.713553 14 1 0 -1.957009 -1.086902 -1.729852 15 1 0 -3.143874 -1.007864 -0.449346 16 6 0 -2.024759 0.849643 -0.676501 17 1 0 -1.841981 1.255879 -1.680496 18 1 0 -2.989550 1.265660 -0.358889 19 8 0 1.856161 1.124696 -0.122367 20 8 0 1.849270 -1.161532 -0.282571 21 6 0 2.466876 -0.055660 0.373085 22 1 0 3.539278 -0.044820 0.137041 23 1 0 2.317292 -0.139711 1.456910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9327115 1.0059974 0.9413843 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.9573146977 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.17D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.014560 0.000109 0.008700 Ang= -1.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.491680811 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0095 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 0.000528891 -0.000069936 0.001233496 2 6 -0.009620371 0.003124374 -0.007128192 3 6 -0.010476598 -0.002896187 -0.008757001 4 6 -0.001257235 -0.000775404 0.002020391 5 1 0.000161582 -0.000065454 0.000096066 6 1 0.000231411 0.000047686 0.000085882 7 6 0.009916552 -0.006614195 0.006294595 8 1 -0.000740174 0.000230391 -0.000470182 9 6 0.009521758 0.005595259 0.005717425 10 1 0.000345658 0.000196771 -0.000325621 11 1 0.000557224 0.000342009 0.000316077 12 1 0.000246768 0.000002325 0.000175859 13 6 0.000948281 -0.000056717 -0.000284861 14 1 -0.000043417 0.000005409 -0.000040051 15 1 -0.000066100 -0.000042567 -0.000150785 16 6 0.000645875 -0.000084669 0.000484982 17 1 0.000029687 0.000010447 0.000001727 18 1 0.000096184 0.000090163 0.000041669 19 8 0.000040441 0.000062326 -0.000281233 20 8 -0.000810156 0.000638352 0.001131633 21 6 -0.000208943 0.000316042 -0.000056885 22 1 0.000045434 0.000013414 -0.000132531 23 1 -0.000092751 -0.000069840 0.000027538 ------------------------------------------------------------------- Cartesian Forces: Max 0.010476598 RMS 0.003181713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011785021 RMS 0.001320474 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 --- -0.04213 0.00057 0.00157 0.00224 0.00345 Eigenvalues --- 0.01348 0.01426 0.01623 0.01682 0.02272 Eigenvalues --- 0.02409 0.02504 0.02736 0.02987 0.03356 Eigenvalues --- 0.03684 0.04066 0.04285 0.04564 0.04634 Eigenvalues --- 0.04767 0.05442 0.05789 0.06235 0.07097 Eigenvalues --- 0.07270 0.08314 0.08447 0.08511 0.08899 Eigenvalues --- 0.09929 0.10260 0.10574 0.11524 0.11739 Eigenvalues --- 0.11760 0.13092 0.15142 0.18145 0.18508 Eigenvalues --- 0.24475 0.24780 0.26742 0.27089 0.28724 Eigenvalues --- 0.32065 0.32161 0.32450 0.32608 0.32811 Eigenvalues --- 0.33237 0.33570 0.34257 0.34768 0.35198 Eigenvalues --- 0.35389 0.35507 0.35588 0.35976 0.36183 Eigenvalues --- 0.37142 0.41278 0.45293 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 R13 1 0.62186 0.58282 -0.13384 0.12849 -0.12715 D67 D63 D34 D6 D33 1 0.11603 -0.11567 0.11088 -0.11020 0.10872 RFO step: Lambda0=4.664032712D-03 Lambda=-1.41652934D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.915 Iteration 1 RMS(Cart)= 0.02956055 RMS(Int)= 0.00492740 Iteration 2 RMS(Cart)= 0.00792787 RMS(Int)= 0.00049584 Iteration 3 RMS(Cart)= 0.00001610 RMS(Int)= 0.00049571 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65800 0.00098 0.00000 -0.03313 -0.03285 2.62514 R2 2.63446 -0.00026 0.00000 0.02098 0.02109 2.65555 R3 2.05429 0.00005 0.00000 0.00066 0.00066 2.05495 R4 3.98364 -0.01050 0.00000 0.26441 0.26402 4.24765 R5 2.05899 -0.00004 0.00000 -0.00116 -0.00116 2.05783 R6 2.87368 0.00032 0.00000 -0.00844 -0.00809 2.86559 R7 2.63564 0.00211 0.00000 -0.01744 -0.01762 2.61802 R8 4.45294 -0.01179 0.00000 -0.01406 -0.01391 4.43902 R9 2.05586 0.00026 0.00000 0.00110 0.00110 2.05696 R10 2.86101 0.00065 0.00000 -0.00028 -0.00040 2.86061 R11 2.05647 0.00001 0.00000 -0.00069 -0.00069 2.05578 R12 2.05049 0.00006 0.00000 -0.00515 -0.00515 2.04534 R13 2.65613 0.00303 0.00000 -0.03268 -0.03269 2.62344 R14 2.64341 -0.00015 0.00000 -0.01243 -0.01218 2.63123 R15 2.04336 0.00045 0.00000 -0.00064 -0.00064 2.04272 R16 2.61010 0.00112 0.00000 0.00764 0.00766 2.61776 R17 2.07460 0.00005 0.00000 0.00096 0.00096 2.07555 R18 2.07787 -0.00011 0.00000 -0.00077 -0.00077 2.07711 R19 2.94462 -0.00016 0.00000 -0.00115 -0.00086 2.94376 R20 2.07564 -0.00001 0.00000 -0.00022 -0.00022 2.07542 R21 2.07420 0.00006 0.00000 0.00171 0.00171 2.07591 R22 2.68027 0.00074 0.00000 0.00638 0.00610 2.68637 R23 2.69528 0.00024 0.00000 -0.00225 -0.00265 2.69263 R24 2.07516 -0.00002 0.00000 0.00186 0.00186 2.07702 R25 2.07364 0.00001 0.00000 -0.00018 -0.00018 2.07346 A1 2.05334 -0.00023 0.00000 0.00864 0.00883 2.06217 A2 2.09951 0.00012 0.00000 -0.00323 -0.00339 2.09612 A3 2.10161 0.00006 0.00000 -0.00926 -0.00941 2.09219 A4 1.78511 -0.00008 0.00000 -0.04577 -0.04524 1.73987 A5 2.05918 -0.00033 0.00000 0.01391 0.01256 2.07174 A6 2.06837 0.00028 0.00000 0.02632 0.02434 2.09271 A7 1.73664 0.00043 0.00000 -0.00211 -0.00188 1.73476 A8 1.69842 -0.00007 0.00000 -0.03958 -0.03916 1.65925 A9 2.00913 -0.00010 0.00000 0.00925 0.00813 2.01726 A10 1.70147 -0.00013 0.00000 0.00098 0.00139 1.70286 A11 2.07982 -0.00017 0.00000 -0.00061 -0.00050 2.07932 A12 2.09231 0.00015 0.00000 0.01550 0.01478 2.10709 A13 1.76253 0.00035 0.00000 -0.01961 -0.01997 1.74256 A14 1.62687 0.00011 0.00000 -0.00546 -0.00534 1.62152 A15 2.02925 -0.00010 0.00000 -0.00446 -0.00432 2.02493 A16 2.07125 -0.00039 0.00000 0.00097 0.00059 2.07184 A17 2.09648 0.00021 0.00000 -0.00521 -0.00522 2.09127 A18 2.09499 0.00019 0.00000 -0.00185 -0.00189 2.09310 A19 1.62865 0.00030 0.00000 -0.04494 -0.04350 1.58515 A20 1.91949 0.00011 0.00000 -0.03245 -0.03263 1.88685 A21 1.86714 0.00028 0.00000 -0.02325 -0.02296 1.84418 A22 2.14660 -0.00023 0.00000 0.04420 0.04214 2.18874 A23 1.98527 0.00015 0.00000 0.01732 0.01481 2.00008 A24 1.88362 -0.00040 0.00000 0.01468 0.01346 1.89708 A25 1.81673 0.00070 0.00000 0.02872 0.02848 1.84521 A26 1.59574 -0.00044 0.00000 -0.04068 -0.04079 1.55495 A27 1.87419 -0.00016 0.00000 -0.03055 -0.03051 1.84368 A28 2.19706 -0.00007 0.00000 0.01556 0.01560 2.21266 A29 1.90676 -0.00027 0.00000 0.00202 0.00238 1.90914 A30 2.00371 0.00027 0.00000 0.00805 0.00684 2.01055 A31 1.92330 0.00003 0.00000 -0.00049 -0.00026 1.92304 A32 1.89065 0.00017 0.00000 -0.00077 -0.00079 1.88986 A33 1.96393 -0.00025 0.00000 0.00313 0.00276 1.96669 A34 1.83923 -0.00006 0.00000 -0.00255 -0.00260 1.83663 A35 1.93887 -0.00001 0.00000 0.00043 0.00060 1.93947 A36 1.90290 0.00014 0.00000 -0.00016 -0.00012 1.90279 A37 1.96065 0.00009 0.00000 0.00560 0.00575 1.96639 A38 1.92124 0.00001 0.00000 0.00444 0.00424 1.92548 A39 1.88812 0.00001 0.00000 -0.00428 -0.00419 1.88393 A40 1.93641 -0.00028 0.00000 0.00064 0.00070 1.93710 A41 1.90833 0.00015 0.00000 -0.00331 -0.00349 1.90484 A42 1.84480 0.00003 0.00000 -0.00391 -0.00388 1.84092 A43 1.86898 0.00029 0.00000 -0.00070 -0.00106 1.86792 A44 1.86735 -0.00020 0.00000 -0.00091 -0.00182 1.86553 A45 1.87363 0.00056 0.00000 0.00237 0.00139 1.87502 A46 1.91473 -0.00019 0.00000 0.00002 0.00023 1.91497 A47 1.92844 -0.00014 0.00000 -0.00673 -0.00646 1.92198 A48 1.90892 -0.00031 0.00000 0.00406 0.00429 1.91321 A49 1.91306 0.00006 0.00000 0.00176 0.00202 1.91508 A50 1.92430 0.00003 0.00000 -0.00128 -0.00131 1.92299 D1 -1.14974 0.00048 0.00000 0.00086 0.00112 -1.14861 D2 -3.03253 0.00015 0.00000 0.02660 0.02698 -3.00555 D3 0.69077 0.00045 0.00000 -0.06523 -0.06564 0.62513 D4 1.73777 0.00028 0.00000 -0.01716 -0.01699 1.72079 D5 -0.14502 -0.00005 0.00000 0.00858 0.00887 -0.13615 D6 -2.70491 0.00026 0.00000 -0.08325 -0.08375 -2.78865 D7 -0.04370 -0.00014 0.00000 0.02278 0.02261 -0.02109 D8 2.88206 -0.00006 0.00000 -0.00912 -0.00909 2.87296 D9 -2.93089 0.00004 0.00000 0.03990 0.03976 -2.89112 D10 -0.00514 0.00013 0.00000 0.00800 0.00807 0.00293 D11 -3.07243 0.00018 0.00000 0.01250 0.01345 -3.05899 D12 0.99470 0.00025 0.00000 -0.00332 -0.00281 0.99189 D13 -1.04665 0.00050 0.00000 0.00946 0.00999 -1.03666 D14 -0.95092 -0.00005 0.00000 0.01159 0.01200 -0.93892 D15 3.11621 0.00002 0.00000 -0.00423 -0.00425 3.11196 D16 1.07486 0.00028 0.00000 0.00855 0.00855 1.08341 D17 1.09263 -0.00007 0.00000 0.01068 0.01055 1.10317 D18 -1.12343 0.00000 0.00000 -0.00513 -0.00571 -1.12914 D19 3.11841 0.00026 0.00000 0.00764 0.00709 3.12550 D20 -0.65310 -0.00050 0.00000 0.05114 0.05169 -0.60141 D21 -2.82036 -0.00021 0.00000 0.04296 0.04339 -2.77698 D22 1.45496 -0.00025 0.00000 0.04763 0.04809 1.50305 D23 1.23679 -0.00056 0.00000 -0.01894 -0.01898 1.21782 D24 -0.93047 -0.00027 0.00000 -0.02712 -0.02728 -0.95775 D25 -2.93834 -0.00030 0.00000 -0.02245 -0.02258 -2.96091 D26 3.05404 -0.00013 0.00000 -0.03943 -0.03937 3.01467 D27 0.88678 0.00016 0.00000 -0.04760 -0.04768 0.83910 D28 -1.12109 0.00012 0.00000 -0.04293 -0.04298 -1.16406 D29 1.10216 -0.00010 0.00000 0.03083 0.03110 1.13326 D30 -1.82379 -0.00018 0.00000 0.06312 0.06326 -1.76053 D31 2.97078 0.00018 0.00000 0.00799 0.00816 2.97895 D32 0.04484 0.00010 0.00000 0.04028 0.04032 0.08516 D33 -0.60981 -0.00018 0.00000 0.03333 0.03337 -0.57645 D34 2.74743 -0.00026 0.00000 0.06562 0.06552 2.81295 D35 -0.97381 -0.00019 0.00000 -0.01295 -0.01277 -0.98659 D36 3.08156 -0.00013 0.00000 -0.02216 -0.02142 3.06014 D37 1.04675 -0.00024 0.00000 -0.01033 -0.01044 1.03632 D38 -3.09874 -0.00007 0.00000 -0.00722 -0.00731 -3.10605 D39 0.95663 -0.00001 0.00000 -0.01643 -0.01595 0.94068 D40 -1.07817 -0.00011 0.00000 -0.00460 -0.00497 -1.08314 D41 1.13292 -0.00004 0.00000 0.00196 0.00148 1.13440 D42 -1.09489 0.00002 0.00000 -0.00725 -0.00716 -1.10205 D43 -3.12970 -0.00009 0.00000 0.00458 0.00382 -3.12588 D44 2.75271 0.00009 0.00000 -0.03918 -0.03901 2.71370 D45 -1.52673 0.00014 0.00000 -0.04290 -0.04269 -1.56942 D46 0.57831 0.00027 0.00000 -0.04166 -0.04163 0.53668 D47 0.99811 0.00016 0.00000 -0.03961 -0.03982 0.95829 D48 3.00185 0.00020 0.00000 -0.04334 -0.04349 2.95836 D49 -1.17629 0.00033 0.00000 -0.04209 -0.04243 -1.21873 D50 -0.81561 -0.00028 0.00000 -0.01379 -0.01382 -0.82942 D51 1.18814 -0.00023 0.00000 -0.01752 -0.01749 1.17064 D52 -2.99001 -0.00010 0.00000 -0.01628 -0.01644 -3.00645 D53 -0.00568 0.00007 0.00000 0.00538 0.00532 -0.00035 D54 1.78009 0.00003 0.00000 -0.01829 -0.01862 1.76147 D55 -2.00324 0.00002 0.00000 0.02519 0.02507 -1.97817 D56 -1.89099 -0.00029 0.00000 0.06499 0.06616 -1.82483 D57 -0.10522 -0.00033 0.00000 0.04131 0.04221 -0.06301 D58 2.39463 -0.00034 0.00000 0.08479 0.08591 2.48054 D59 2.02536 0.00024 0.00000 -0.03163 -0.03187 1.99349 D60 -2.47206 0.00020 0.00000 -0.05530 -0.05581 -2.52787 D61 0.02780 0.00019 0.00000 -0.01182 -0.01212 0.01568 D62 1.91766 -0.00007 0.00000 0.01095 0.01076 1.92842 D63 -2.59298 0.00048 0.00000 -0.04630 -0.04573 -2.63871 D64 -0.14722 -0.00015 0.00000 0.05373 0.05405 -0.09317 D65 -1.85779 -0.00074 0.00000 -0.05307 -0.05292 -1.91071 D66 0.10231 -0.00014 0.00000 -0.03413 -0.03421 0.06810 D67 2.68025 -0.00026 0.00000 0.00741 0.00770 2.68795 D68 0.03586 -0.00001 0.00000 -0.00192 -0.00166 0.03420 D69 2.19469 -0.00014 0.00000 0.00847 0.00870 2.20339 D70 -2.06051 -0.00018 0.00000 0.00210 0.00230 -2.05822 D71 -2.12995 0.00014 0.00000 -0.00394 -0.00384 -2.13380 D72 0.02887 0.00001 0.00000 0.00646 0.00651 0.03539 D73 2.05685 -0.00003 0.00000 0.00008 0.00011 2.05697 D74 2.13384 0.00014 0.00000 -0.00100 -0.00096 2.13288 D75 -1.99051 0.00001 0.00000 0.00940 0.00940 -1.98112 D76 0.03747 -0.00003 0.00000 0.00302 0.00300 0.04046 D77 0.20919 0.00021 0.00000 -0.07537 -0.07534 0.13385 D78 2.28185 0.00006 0.00000 -0.06911 -0.06926 2.21259 D79 -1.87616 -0.00012 0.00000 -0.07509 -0.07493 -1.95109 D80 -0.19222 -0.00001 0.00000 0.06794 0.06790 -0.12432 D81 -2.26862 0.00006 0.00000 0.06431 0.06444 -2.20418 D82 1.90294 0.00018 0.00000 0.06225 0.06209 1.96503 Item Value Threshold Converged? Maximum Force 0.011785 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.138252 0.001800 NO RMS Displacement 0.033412 0.001200 NO Predicted change in Energy= 1.724980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833395 -0.707428 1.471543 2 6 0 1.089481 -1.342470 0.262855 3 6 0 1.113121 1.383048 0.324368 4 6 0 0.833739 0.697622 1.495461 5 1 0 0.395884 -1.263104 2.297570 6 1 0 0.398537 1.224381 2.341975 7 6 0 -0.727410 -0.700228 -0.894239 8 1 0 -0.433278 -1.320878 -1.730750 9 6 0 -0.768587 0.687422 -0.897605 10 1 0 -0.466129 1.341891 -1.703001 11 1 0 0.966807 2.461226 0.293542 12 1 0 0.965598 -2.422703 0.203092 13 6 0 2.079548 0.814697 -0.692731 14 1 0 1.862203 1.220462 -1.689956 15 1 0 3.088819 1.174821 -0.448126 16 6 0 2.086535 -0.742966 -0.709752 17 1 0 1.908146 -1.126082 -1.723452 18 1 0 3.087179 -1.101702 -0.432666 19 8 0 -1.819604 -1.177382 -0.174394 20 8 0 -1.866134 1.116621 -0.169514 21 6 0 -2.478787 -0.046508 0.380092 22 1 0 -3.543249 -0.066923 0.107060 23 1 0 -2.368040 -0.042712 1.471707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389166 0.000000 3 C 2.400906 2.726315 0.000000 4 C 1.405254 2.397227 1.385396 0.000000 5 H 1.087434 2.151149 3.377881 2.163226 0.000000 6 H 2.163017 3.374740 2.146286 1.087870 2.487883 7 C 2.834270 2.247762 3.035226 3.178339 3.430199 8 H 3.497922 2.508729 3.731766 4.010999 4.113175 9 C 3.181951 2.986561 2.349030 2.879986 3.920419 10 H 3.995773 3.672915 2.570205 3.512107 4.851147 11 H 3.383172 3.805798 1.088497 2.138367 4.267636 12 H 2.137431 1.088954 3.810540 3.379946 2.460911 13 C 2.924696 2.558661 1.513768 2.520701 4.011718 14 H 3.843212 3.313486 2.155239 3.387916 4.921235 15 H 3.509263 3.292355 2.131546 3.015068 4.553485 16 C 2.515883 1.516405 2.556732 2.916806 3.488958 17 H 3.396815 2.159271 3.334872 3.852486 4.298177 18 H 2.976744 2.128971 3.262513 3.468895 3.837097 19 O 3.157272 2.946391 3.924977 3.652983 3.320593 20 O 3.647969 3.869074 3.031644 3.199534 4.106863 21 C 3.549455 3.798131 3.866335 3.573599 3.663408 22 H 4.628939 4.807648 4.881744 4.655128 4.663255 23 H 3.269715 3.886534 3.932895 3.286343 3.132201 6 7 8 9 10 6 H 0.000000 7 C 3.930007 0.000000 8 H 4.874151 1.082345 0.000000 9 C 3.485023 1.388264 2.199962 0.000000 10 H 4.138029 2.211925 2.663116 1.080959 0.000000 11 H 2.459429 3.778357 4.512461 2.752600 2.700445 12 H 4.265865 2.652797 2.628804 3.727171 4.455917 13 C 3.493291 3.196031 3.457232 2.858329 2.789095 14 H 4.289382 3.320889 3.424807 2.798751 2.331533 15 H 3.876176 4.275328 4.503199 3.913972 3.773630 16 C 4.004102 2.820309 2.779545 3.198909 3.442276 17 H 4.932676 2.795550 2.349524 3.337023 3.424689 18 H 4.509778 3.863330 3.758547 4.275987 4.495653 19 O 4.125618 1.392387 2.089195 2.259461 3.242725 20 O 3.383478 2.263373 3.229851 1.385257 2.088622 21 C 3.707174 2.262430 3.203713 2.257420 3.212120 22 H 4.711686 3.054934 3.823855 3.045839 3.837934 23 H 3.164939 2.953252 3.953827 2.950421 3.951349 11 12 13 14 15 11 H 0.000000 12 H 4.884766 0.000000 13 C 2.218555 3.538946 0.000000 14 H 2.505093 4.202401 1.098335 0.000000 15 H 2.589952 4.227804 1.099159 1.746085 0.000000 16 C 3.539384 2.216144 1.557772 2.205941 2.179663 17 H 4.221749 2.506230 2.204175 2.347234 2.883505 18 H 4.209254 2.578825 2.180720 2.910978 2.276576 19 O 4.606790 3.074194 4.409131 4.647826 5.449808 20 O 3.169848 4.548005 3.991656 4.027781 4.963122 21 C 4.262433 4.188247 4.761411 4.973379 5.759846 22 H 5.173675 5.088086 5.747413 5.839994 6.770117 23 H 4.333472 4.287993 5.020058 5.430163 5.911469 16 17 18 19 20 16 C 0.000000 17 H 1.098266 0.000000 18 H 1.098525 1.748383 0.000000 19 O 3.966515 4.037119 4.914158 0.000000 20 O 4.401535 4.657213 5.433739 2.294480 0.000000 21 C 4.744995 4.983528 5.723110 1.421567 1.424879 22 H 5.728759 5.847247 6.732358 2.069610 2.071227 23 H 5.009227 5.446880 5.874310 2.073139 2.071128 21 22 23 21 C 0.000000 22 H 1.099110 0.000000 23 H 1.097225 1.801101 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 -0.803506 0.687710 1.483280 2 6 0 -1.049317 1.357753 0.291473 3 6 0 -1.133712 -1.367251 0.286429 4 6 0 -0.835199 -0.717149 1.472844 5 1 0 -0.350947 1.213073 2.320953 6 1 0 -0.409093 -1.274077 2.304544 7 6 0 0.748919 0.703762 -0.887966 8 1 0 0.465980 1.351141 -1.707914 9 6 0 0.759036 -0.683961 -0.925412 10 1 0 0.439354 -1.311578 -1.745396 11 1 0 -1.011654 -2.447340 0.228692 12 1 0 -0.901500 2.436098 0.257659 13 6 0 -2.090541 -0.752733 -0.712742 14 1 0 -1.885623 -1.138660 -1.720417 15 1 0 -3.106801 -1.096171 -0.473128 16 6 0 -2.062740 0.804648 -0.691651 17 1 0 -1.879178 1.208441 -1.696361 18 1 0 -3.054189 1.178685 -0.402026 19 8 0 1.853886 1.138664 -0.160883 20 8 0 1.849108 -1.155235 -0.212265 21 6 0 2.489438 -0.019875 0.363247 22 1 0 3.553182 -0.016492 0.086698 23 1 0 2.382243 -0.047975 1.454862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9254842 0.9967346 0.9324242 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.3621822564 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.15D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.013867 0.000545 -0.007484 Ang= 1.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490052572 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001117318 -0.001500679 -0.000376480 2 6 -0.001489776 -0.000375152 -0.001297995 3 6 -0.003170475 -0.000125611 -0.002221733 4 6 -0.000670354 0.001695097 -0.000079855 5 1 0.000583070 -0.000141861 0.000226182 6 1 0.000550916 0.000084994 0.000198685 7 6 0.001183333 -0.000515210 -0.000062905 8 1 0.000913701 -0.000187503 0.000518440 9 6 0.002511164 0.000843341 0.000616095 10 1 0.000501087 0.000151888 0.000395348 11 1 0.000067184 0.000130209 0.000153874 12 1 -0.000440697 -0.000020754 -0.000147100 13 6 0.000589963 -0.000049815 -0.000070012 14 1 0.000007833 -0.000093220 0.000072399 15 1 -0.000144785 0.000097221 0.000079666 16 6 0.000121275 0.000133225 0.000043812 17 1 -0.000090440 -0.000026652 0.000132300 18 1 -0.000065613 -0.000031962 -0.000026110 19 8 0.000153179 -0.000904517 0.000936176 20 8 -0.000095716 0.000764831 0.001065350 21 6 0.000288437 0.000098714 -0.000118594 22 1 -0.000057007 0.000034773 -0.000125968 23 1 -0.000128959 -0.000061358 0.000088424 ------------------------------------------------------------------- Cartesian Forces: Max 0.003170475 RMS 0.000777904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003342861 RMS 0.000434747 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 --- -0.03993 0.00039 0.00094 0.00205 0.00350 Eigenvalues --- 0.01393 0.01431 0.01626 0.01681 0.02271 Eigenvalues --- 0.02406 0.02502 0.02742 0.02986 0.03243 Eigenvalues --- 0.03683 0.04066 0.04269 0.04555 0.04625 Eigenvalues --- 0.04754 0.05387 0.05742 0.06219 0.07090 Eigenvalues --- 0.07270 0.08309 0.08438 0.08508 0.08903 Eigenvalues --- 0.09924 0.10259 0.10571 0.11523 0.11726 Eigenvalues --- 0.11746 0.13076 0.15120 0.18129 0.18496 Eigenvalues --- 0.24471 0.24776 0.26705 0.27085 0.28699 Eigenvalues --- 0.32055 0.32161 0.32449 0.32604 0.32770 Eigenvalues --- 0.33237 0.33570 0.34236 0.34765 0.35196 Eigenvalues --- 0.35389 0.35507 0.35586 0.35975 0.36181 Eigenvalues --- 0.37137 0.41254 0.45293 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.60245 -0.58381 0.14904 -0.14417 -0.13053 D63 R13 D33 D3 D6 1 0.12783 0.12732 -0.11058 0.10714 0.10515 RFO step: Lambda0=2.633296047D-04 Lambda=-9.34547097D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.03295619 RMS(Int)= 0.00100939 Iteration 2 RMS(Cart)= 0.00105401 RMS(Int)= 0.00051095 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00051095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62514 0.00006 0.00000 -0.01572 -0.01554 2.60961 R2 2.65555 0.00180 0.00000 0.00934 0.00932 2.66486 R3 2.05495 0.00001 0.00000 0.00070 0.00070 2.05566 R4 4.24765 -0.00283 0.00000 0.19564 0.19535 4.44301 R5 2.05783 0.00008 0.00000 -0.00106 -0.00106 2.05676 R6 2.86559 0.00013 0.00000 -0.00557 -0.00535 2.86024 R7 2.61802 0.00012 0.00000 0.00149 0.00128 2.61930 R8 4.43902 -0.00334 0.00000 -0.18645 -0.18641 4.25261 R9 2.05696 0.00012 0.00000 0.00123 0.00123 2.05819 R10 2.86061 0.00035 0.00000 0.00493 0.00506 2.86567 R11 2.05578 -0.00002 0.00000 -0.00118 -0.00118 2.05459 R12 2.04534 -0.00005 0.00000 -0.00459 -0.00459 2.04074 R13 2.62344 0.00077 0.00000 -0.01262 -0.01262 2.61082 R14 2.63123 0.00042 0.00000 -0.01313 -0.01290 2.61833 R15 2.04272 -0.00006 0.00000 0.00142 0.00142 2.04414 R16 2.61776 0.00061 0.00000 0.01435 0.01439 2.63214 R17 2.07555 -0.00010 0.00000 0.00024 0.00024 2.07579 R18 2.07711 -0.00008 0.00000 -0.00167 -0.00167 2.07544 R19 2.94376 0.00041 0.00000 0.00056 0.00102 2.94478 R20 2.07542 -0.00010 0.00000 -0.00035 -0.00035 2.07507 R21 2.07591 -0.00006 0.00000 0.00122 0.00122 2.07713 R22 2.68637 0.00043 0.00000 0.00679 0.00650 2.69287 R23 2.69263 0.00035 0.00000 -0.00556 -0.00596 2.68668 R24 2.07702 0.00009 0.00000 0.00264 0.00264 2.07965 R25 2.07346 0.00008 0.00000 -0.00009 -0.00009 2.07336 A1 2.06217 -0.00009 0.00000 0.00997 0.01043 2.07260 A2 2.09612 0.00007 0.00000 0.00021 -0.00023 2.09590 A3 2.09219 0.00007 0.00000 -0.00262 -0.00308 2.08911 A4 1.73987 -0.00020 0.00000 -0.04460 -0.04417 1.69571 A5 2.07174 0.00001 0.00000 0.01212 0.01089 2.08264 A6 2.09271 -0.00009 0.00000 0.01363 0.01181 2.10452 A7 1.73476 0.00015 0.00000 -0.00079 -0.00054 1.73422 A8 1.65925 -0.00013 0.00000 -0.03408 -0.03407 1.62518 A9 2.01726 0.00017 0.00000 0.01226 0.01159 2.02885 A10 1.70286 -0.00012 0.00000 0.02528 0.02572 1.72857 A11 2.07932 -0.00005 0.00000 -0.00508 -0.00517 2.07416 A12 2.10709 -0.00015 0.00000 -0.00716 -0.00827 2.09882 A13 1.74256 0.00025 0.00000 -0.01400 -0.01414 1.72841 A14 1.62152 -0.00004 0.00000 0.02864 0.02870 1.65022 A15 2.02493 0.00017 0.00000 -0.00401 -0.00386 2.02107 A16 2.07184 -0.00008 0.00000 -0.00686 -0.00666 2.06518 A17 2.09127 0.00006 0.00000 0.00019 0.00008 2.09135 A18 2.09310 0.00005 0.00000 0.00399 0.00385 2.09695 A19 1.58515 -0.00038 0.00000 -0.04416 -0.04257 1.54258 A20 1.88685 0.00022 0.00000 -0.03888 -0.03887 1.84798 A21 1.84418 -0.00049 0.00000 -0.02555 -0.02530 1.81888 A22 2.18874 0.00009 0.00000 0.04067 0.03792 2.22666 A23 2.00008 0.00018 0.00000 0.01591 0.01326 2.01334 A24 1.89708 0.00013 0.00000 0.01534 0.01375 1.91082 A25 1.84521 0.00039 0.00000 0.04440 0.04394 1.88915 A26 1.55495 -0.00036 0.00000 -0.00089 -0.00089 1.55407 A27 1.84368 -0.00046 0.00000 -0.02322 -0.02291 1.82077 A28 2.21266 0.00002 0.00000 -0.00541 -0.00591 2.20675 A29 1.90914 0.00002 0.00000 -0.00759 -0.00713 1.90200 A30 2.01055 0.00020 0.00000 -0.00071 -0.00089 2.00966 A31 1.92304 -0.00004 0.00000 -0.00050 -0.00049 1.92255 A32 1.88986 -0.00010 0.00000 -0.00300 -0.00309 1.88677 A33 1.96669 0.00011 0.00000 0.00069 0.00082 1.96751 A34 1.83663 0.00003 0.00000 0.00239 0.00241 1.83905 A35 1.93947 -0.00015 0.00000 -0.00310 -0.00310 1.93637 A36 1.90279 0.00015 0.00000 0.00369 0.00361 1.90640 A37 1.96639 0.00024 0.00000 0.00316 0.00339 1.96978 A38 1.92548 -0.00011 0.00000 -0.00078 -0.00091 1.92457 A39 1.88393 -0.00013 0.00000 0.00173 0.00172 1.88565 A40 1.93710 -0.00016 0.00000 0.00047 0.00047 1.93757 A41 1.90484 0.00010 0.00000 -0.00158 -0.00173 1.90311 A42 1.84092 0.00004 0.00000 -0.00342 -0.00338 1.83754 A43 1.86792 -0.00034 0.00000 -0.00104 -0.00176 1.86616 A44 1.86553 -0.00033 0.00000 0.00262 0.00146 1.86699 A45 1.87502 0.00054 0.00000 0.00355 0.00234 1.87736 A46 1.91497 -0.00012 0.00000 -0.00126 -0.00100 1.91397 A47 1.92198 -0.00016 0.00000 -0.00796 -0.00764 1.91434 A48 1.91321 -0.00017 0.00000 0.00308 0.00331 1.91652 A49 1.91508 -0.00007 0.00000 0.00514 0.00550 1.92059 A50 1.92299 -0.00001 0.00000 -0.00236 -0.00240 1.92059 D1 -1.14861 0.00023 0.00000 0.01316 0.01327 -1.13534 D2 -3.00555 0.00017 0.00000 0.03768 0.03783 -2.96772 D3 0.62513 -0.00008 0.00000 -0.05117 -0.05140 0.57373 D4 1.72079 0.00046 0.00000 0.04358 0.04373 1.76452 D5 -0.13615 0.00040 0.00000 0.06811 0.06829 -0.06786 D6 -2.78865 0.00015 0.00000 -0.02074 -0.02094 -2.80959 D7 -0.02109 0.00009 0.00000 0.04367 0.04362 0.02252 D8 2.87296 0.00024 0.00000 0.03214 0.03220 2.90516 D9 -2.89112 -0.00014 0.00000 0.01286 0.01283 -2.87830 D10 0.00293 0.00001 0.00000 0.00133 0.00141 0.00434 D11 -3.05899 0.00002 0.00000 0.00282 0.00383 -3.05516 D12 0.99189 0.00002 0.00000 -0.01200 -0.01142 0.98047 D13 -1.03666 0.00001 0.00000 0.00156 0.00210 -1.03456 D14 -0.93892 0.00001 0.00000 0.00208 0.00257 -0.93634 D15 3.11196 0.00002 0.00000 -0.01273 -0.01267 3.09929 D16 1.08341 0.00001 0.00000 0.00083 0.00084 1.08425 D17 1.10317 0.00019 0.00000 0.00669 0.00681 1.10998 D18 -1.12914 0.00019 0.00000 -0.00812 -0.00843 -1.13757 D19 3.12550 0.00018 0.00000 0.00544 0.00508 3.13058 D20 -0.60141 -0.00003 0.00000 0.04690 0.04713 -0.55428 D21 -2.77698 0.00008 0.00000 0.04455 0.04470 -2.73227 D22 1.50305 0.00016 0.00000 0.04806 0.04825 1.55130 D23 1.21782 -0.00036 0.00000 -0.02338 -0.02326 1.19456 D24 -0.95775 -0.00025 0.00000 -0.02573 -0.02569 -0.98344 D25 -2.96091 -0.00017 0.00000 -0.02221 -0.02214 -2.98305 D26 3.01467 -0.00023 0.00000 -0.03924 -0.03927 2.97539 D27 0.83910 -0.00012 0.00000 -0.04158 -0.04170 0.79740 D28 -1.16406 -0.00004 0.00000 -0.03807 -0.03815 -1.20222 D29 1.13326 -0.00023 0.00000 0.01762 0.01774 1.15100 D30 -1.76053 -0.00039 0.00000 0.02971 0.02975 -1.73078 D31 2.97895 -0.00002 0.00000 0.01515 0.01526 2.99421 D32 0.08516 -0.00017 0.00000 0.02725 0.02727 0.11243 D33 -0.57645 -0.00008 0.00000 -0.03037 -0.03024 -0.60669 D34 2.81295 -0.00023 0.00000 -0.01827 -0.01823 2.79472 D35 -0.98659 -0.00007 0.00000 -0.01390 -0.01405 -1.00063 D36 3.06014 -0.00004 0.00000 -0.01679 -0.01706 3.04309 D37 1.03632 -0.00008 0.00000 -0.01302 -0.01332 1.02299 D38 -3.10605 -0.00005 0.00000 -0.01210 -0.01207 -3.11811 D39 0.94068 -0.00002 0.00000 -0.01499 -0.01508 0.92561 D40 -1.08314 -0.00006 0.00000 -0.01122 -0.01134 -1.09449 D41 1.13440 -0.00025 0.00000 -0.01227 -0.01218 1.12222 D42 -1.10205 -0.00022 0.00000 -0.01516 -0.01519 -1.11724 D43 -3.12588 -0.00026 0.00000 -0.01140 -0.01145 -3.13733 D44 2.71370 -0.00002 0.00000 0.02314 0.02323 2.73693 D45 -1.56942 -0.00006 0.00000 0.02406 0.02413 -1.54529 D46 0.53668 0.00013 0.00000 0.02707 0.02707 0.56374 D47 0.95829 0.00017 0.00000 -0.02298 -0.02310 0.93519 D48 2.95836 0.00013 0.00000 -0.02207 -0.02221 2.93615 D49 -1.21873 0.00031 0.00000 -0.01905 -0.01927 -1.23800 D50 -0.82942 -0.00012 0.00000 -0.02124 -0.02120 -0.85063 D51 1.17064 -0.00016 0.00000 -0.02033 -0.02031 1.15034 D52 -3.00645 0.00002 0.00000 -0.01731 -0.01737 -3.02381 D53 -0.00035 0.00003 0.00000 0.00995 0.01000 0.00965 D54 1.76147 -0.00012 0.00000 0.04266 0.04224 1.80371 D55 -1.97817 0.00036 0.00000 0.01784 0.01773 -1.96044 D56 -1.82483 0.00031 0.00000 0.07943 0.08075 -1.74408 D57 -0.06301 0.00015 0.00000 0.11214 0.11299 0.04998 D58 2.48054 0.00064 0.00000 0.08732 0.08848 2.56902 D59 1.99349 -0.00036 0.00000 -0.03233 -0.03248 1.96101 D60 -2.52787 -0.00052 0.00000 0.00038 -0.00024 -2.52811 D61 0.01568 -0.00004 0.00000 -0.02444 -0.02475 -0.00907 D62 1.92842 0.00019 0.00000 0.01910 0.01890 1.94731 D63 -2.63871 -0.00043 0.00000 -0.03916 -0.03842 -2.67713 D64 -0.09317 0.00012 0.00000 0.06989 0.07009 -0.02308 D65 -1.91071 -0.00028 0.00000 -0.06663 -0.06642 -1.97713 D66 0.06810 -0.00005 0.00000 -0.03055 -0.03059 0.03750 D67 2.68795 0.00031 0.00000 -0.05363 -0.05363 2.63432 D68 0.03420 -0.00005 0.00000 -0.03399 -0.03388 0.00032 D69 2.20339 -0.00013 0.00000 -0.03230 -0.03218 2.17121 D70 -2.05822 -0.00010 0.00000 -0.03712 -0.03704 -2.09525 D71 -2.13380 0.00004 0.00000 -0.03147 -0.03147 -2.16527 D72 0.03539 -0.00005 0.00000 -0.02978 -0.02976 0.00562 D73 2.05697 -0.00002 0.00000 -0.03460 -0.03462 2.02234 D74 2.13288 -0.00001 0.00000 -0.03480 -0.03478 2.09811 D75 -1.98112 -0.00009 0.00000 -0.03311 -0.03307 -2.01419 D76 0.04046 -0.00006 0.00000 -0.03793 -0.03793 0.00253 D77 0.13385 -0.00011 0.00000 -0.08823 -0.08809 0.04576 D78 2.21259 -0.00007 0.00000 -0.08316 -0.08330 2.12929 D79 -1.95109 -0.00026 0.00000 -0.09204 -0.09178 -2.04288 D80 -0.12432 0.00008 0.00000 0.07322 0.07317 -0.05115 D81 -2.20418 0.00001 0.00000 0.07095 0.07114 -2.13305 D82 1.96503 0.00018 0.00000 0.06866 0.06848 2.03351 Item Value Threshold Converged? Maximum Force 0.003343 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.130939 0.001800 NO RMS Displacement 0.033265 0.001200 NO Predicted change in Energy=-4.078958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846826 -0.720165 1.471276 2 6 0 1.145293 -1.369787 0.289786 3 6 0 1.067295 1.361350 0.295093 4 6 0 0.819240 0.689709 1.481926 5 1 0 0.422065 -1.273817 2.305765 6 1 0 0.377776 1.215572 2.324941 7 6 0 -0.751728 -0.675832 -0.913369 8 1 0 -0.430245 -1.309788 -1.726366 9 6 0 -0.744032 0.704983 -0.867880 10 1 0 -0.450461 1.372503 -1.666836 11 1 0 0.912474 2.438830 0.258918 12 1 0 1.011043 -2.447961 0.225617 13 6 0 2.061176 0.803459 -0.705190 14 1 0 1.844961 1.191100 -1.709981 15 1 0 3.056222 1.192622 -0.450945 16 6 0 2.104259 -0.754258 -0.706415 17 1 0 1.915601 -1.152617 -1.712147 18 1 0 3.120540 -1.085075 -0.449686 19 8 0 -1.819233 -1.156654 -0.172405 20 8 0 -1.822232 1.138895 -0.100224 21 6 0 -2.484025 -0.023963 0.380505 22 1 0 -3.535264 -0.016208 0.055009 23 1 0 -2.429777 -0.061794 1.475687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380945 0.000000 3 C 2.400982 2.732256 0.000000 4 C 1.410184 2.401881 1.386075 0.000000 5 H 1.087807 2.143931 3.376866 2.166078 0.000000 6 H 2.166987 3.378613 2.148714 1.087243 2.489857 7 C 2.871215 2.351138 2.986526 3.173339 3.478247 8 H 3.493348 2.559451 3.669318 3.981499 4.121383 9 C 3.167574 3.035525 2.250384 2.822347 3.917583 10 H 3.988729 3.727594 2.480499 3.463099 4.852409 11 H 3.384282 3.815851 1.089147 2.136320 4.267766 12 H 2.136331 1.088393 3.810359 3.385273 2.460187 13 C 2.921144 2.559652 1.516446 2.517702 4.008443 14 H 3.843124 3.323665 2.157329 3.389950 4.922058 15 H 3.497874 3.281200 2.130932 2.998833 4.541096 16 C 2.514883 1.513575 2.560099 2.919786 3.488975 17 H 3.385776 2.155985 3.326960 3.846852 4.288234 18 H 2.998839 2.128258 3.279559 3.489551 3.861334 19 O 3.162291 3.007900 3.858878 3.620416 3.343422 20 O 3.612421 3.905356 2.924915 3.111647 4.080053 21 C 3.573380 3.871876 3.812907 3.554436 3.703258 22 H 4.658763 4.878003 4.810286 4.636391 4.723128 23 H 3.342095 3.987272 3.955838 3.334803 3.207964 6 7 8 9 10 6 H 0.000000 7 C 3.916611 0.000000 8 H 4.841841 1.079914 0.000000 9 C 3.422464 1.381586 2.212411 0.000000 10 H 4.079815 2.203213 2.683028 1.081711 0.000000 11 H 2.459820 3.720879 4.449312 2.649511 2.589048 12 H 4.269621 2.746833 2.680109 3.770554 4.507030 13 C 3.490755 3.184976 3.422834 2.811647 2.748981 14 H 4.293463 3.295879 3.381016 2.765561 2.302983 15 H 3.857479 4.266783 4.477075 3.854031 3.715854 16 C 4.006257 2.864550 2.787943 3.204406 3.460075 17 H 4.926592 2.824892 2.351148 3.352180 3.460713 18 H 4.529271 3.921345 3.780011 4.279499 4.502576 19 O 4.085467 1.385563 2.089864 2.259521 3.240910 20 O 3.275262 2.258410 3.252386 1.392871 2.095376 21 C 3.675212 2.258295 3.210960 2.262168 3.205792 22 H 4.688470 3.020088 3.806283 3.027014 3.795956 23 H 3.199258 2.983367 3.976023 2.986970 3.981250 11 12 13 14 15 11 H 0.000000 12 H 4.887898 0.000000 13 C 2.218887 3.541315 0.000000 14 H 2.510562 4.205321 1.098462 0.000000 15 H 2.579262 4.230170 1.098273 1.747090 0.000000 16 C 3.542319 2.220909 1.558313 2.204268 2.182164 17 H 4.217801 2.500214 2.204855 2.344782 2.896859 18 H 4.218481 2.600668 2.180389 2.897657 2.278605 19 O 4.536052 3.136297 4.379895 4.615453 5.419109 20 O 3.049168 4.582484 3.944536 4.005290 4.891340 21 C 4.197181 4.256202 4.745758 4.958490 5.732863 22 H 5.084404 5.158627 5.707005 5.789612 6.720487 23 H 4.347906 4.369864 5.066908 5.476460 5.948248 16 17 18 19 20 16 C 0.000000 17 H 1.098080 0.000000 18 H 1.099171 1.746496 0.000000 19 O 3.980061 4.039778 4.948068 0.000000 20 O 4.401003 4.671265 5.431314 2.296686 0.000000 21 C 4.771486 5.000976 5.764228 1.425008 1.421728 22 H 5.738354 5.841763 6.759950 2.072944 2.071917 23 H 5.079228 5.498590 5.963237 2.070674 2.072261 21 22 23 21 C 0.000000 22 H 1.100505 0.000000 23 H 1.097177 1.800696 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 -0.815135 0.720608 1.468201 2 6 0 -1.128531 1.370101 0.290512 3 6 0 -1.050716 -1.361042 0.295191 4 6 0 -0.787542 -0.689267 1.478687 5 1 0 -0.379756 1.274331 2.297151 6 1 0 -0.335449 -1.215060 2.316095 7 6 0 0.752988 0.675814 -0.936557 8 1 0 0.421258 1.309692 -1.745487 9 6 0 0.745747 -0.704995 -0.890789 10 1 0 0.441989 -1.372593 -1.685862 11 1 0 -0.896464 -2.438541 0.257195 12 1 0 -0.995011 2.448254 0.224499 13 6 0 -2.057177 -0.803193 -0.692458 14 1 0 -1.853780 -1.190987 -1.699863 15 1 0 -3.048946 -1.192232 -0.425539 16 6 0 -2.100132 0.754527 -0.693343 17 1 0 -1.924232 1.152736 -1.701444 18 1 0 -3.113040 1.085471 -0.423767 19 8 0 1.829864 1.156637 -0.209279 20 8 0 1.833575 -1.138904 -0.136837 21 6 0 2.501526 0.023958 0.335291 22 1 0 3.548544 0.016065 -0.003534 23 1 0 2.461201 0.061939 1.431069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9299727 1.0026819 0.9354608 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1431239857 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.014063 -0.002734 -0.009280 Ang= 1.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490156672 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000770170 0.000491950 0.001547547 2 6 -0.001524991 -0.000051414 -0.002423682 3 6 0.000095795 -0.000200262 -0.000212911 4 6 0.000328143 0.000150388 0.000274247 5 1 0.000112095 -0.000006033 0.000004054 6 1 0.000075693 0.000043537 0.000053885 7 6 0.000876445 -0.002096718 0.000055094 8 1 0.000475204 0.000017033 -0.000295146 9 6 -0.000069483 0.002920083 -0.000153242 10 1 -0.000160215 -0.000231879 -0.000038266 11 1 -0.000010239 -0.000099513 -0.000036332 12 1 0.000506808 -0.000216803 0.000292408 13 6 -0.000096119 0.000055934 0.000170192 14 1 0.000086114 0.000013688 0.000001286 15 1 0.000077260 -0.000080507 0.000117493 16 6 0.000550263 0.000019052 -0.000218252 17 1 -0.000022037 0.000032595 -0.000023674 18 1 -0.000070989 0.000000090 -0.000059357 19 8 -0.000673009 -0.000560233 0.001322965 20 8 0.000283851 0.000099062 0.000062955 21 6 -0.000162401 -0.000378536 0.000022002 22 1 0.000044034 -0.000042406 -0.000238257 23 1 0.000047947 0.000120892 -0.000225009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920083 RMS 0.000655185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001920471 RMS 0.000278655 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 --- -0.03986 0.00059 0.00132 0.00299 0.00435 Eigenvalues --- 0.01396 0.01432 0.01627 0.01682 0.02270 Eigenvalues --- 0.02407 0.02498 0.02744 0.02979 0.03281 Eigenvalues --- 0.03684 0.04066 0.04271 0.04566 0.04613 Eigenvalues --- 0.04741 0.05401 0.05731 0.06225 0.07093 Eigenvalues --- 0.07270 0.08314 0.08455 0.08509 0.08905 Eigenvalues --- 0.09917 0.10259 0.10567 0.11522 0.11719 Eigenvalues --- 0.11776 0.13068 0.15109 0.18153 0.18505 Eigenvalues --- 0.24466 0.24785 0.26631 0.27080 0.28644 Eigenvalues --- 0.32088 0.32167 0.32450 0.32592 0.32738 Eigenvalues --- 0.33238 0.33570 0.34227 0.34773 0.35196 Eigenvalues --- 0.35388 0.35506 0.35591 0.35975 0.36186 Eigenvalues --- 0.37141 0.41213 0.45296 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.59658 -0.59161 0.14957 -0.14564 -0.13212 R13 D63 D33 D3 D6 1 0.12548 0.12428 -0.11088 0.10698 0.10516 RFO step: Lambda0=3.311676880D-05 Lambda=-2.94407528D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02492672 RMS(Int)= 0.00056010 Iteration 2 RMS(Cart)= 0.00068731 RMS(Int)= 0.00017642 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00017642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60961 0.00156 0.00000 0.00536 0.00529 2.61490 R2 2.66486 0.00003 0.00000 0.00255 0.00248 2.66734 R3 2.05566 -0.00004 0.00000 -0.00068 -0.00068 2.05497 R4 4.44301 -0.00113 0.00000 -0.07605 -0.07608 4.36693 R5 2.05676 0.00014 0.00000 0.00099 0.00099 2.05776 R6 2.86024 0.00038 0.00000 0.00236 0.00245 2.86269 R7 2.61930 0.00028 0.00000 -0.00482 -0.00483 2.61447 R8 4.25261 0.00015 0.00000 0.10172 0.10168 4.35429 R9 2.05819 -0.00010 0.00000 -0.00046 -0.00046 2.05773 R10 2.86567 0.00005 0.00000 -0.00268 -0.00262 2.86305 R11 2.05459 0.00003 0.00000 0.00031 0.00031 2.05490 R12 2.04074 0.00035 0.00000 0.00204 0.00204 2.04278 R13 2.61082 0.00192 0.00000 0.00267 0.00265 2.61346 R14 2.61833 0.00103 0.00000 0.00633 0.00636 2.62469 R15 2.04414 -0.00016 0.00000 -0.00145 -0.00145 2.04269 R16 2.63214 -0.00026 0.00000 -0.00695 -0.00692 2.62523 R17 2.07579 -0.00001 0.00000 -0.00033 -0.00033 2.07546 R18 2.07544 0.00007 0.00000 0.00089 0.00089 2.07633 R19 2.94478 0.00008 0.00000 -0.00095 -0.00076 2.94402 R20 2.07507 0.00001 0.00000 0.00052 0.00052 2.07559 R21 2.07713 -0.00008 0.00000 -0.00081 -0.00081 2.07632 R22 2.69287 0.00007 0.00000 -0.00322 -0.00329 2.68958 R23 2.68668 0.00057 0.00000 0.00309 0.00302 2.68969 R24 2.07965 0.00003 0.00000 0.00222 0.00222 2.08188 R25 2.07336 -0.00023 0.00000 -0.00069 -0.00069 2.07268 A1 2.07260 -0.00022 0.00000 -0.00365 -0.00359 2.06900 A2 2.09590 0.00009 0.00000 0.00078 0.00075 2.09664 A3 2.08911 0.00016 0.00000 0.00222 0.00219 2.09130 A4 1.69571 0.00009 0.00000 0.00805 0.00808 1.70379 A5 2.08264 -0.00002 0.00000 -0.00532 -0.00540 2.07724 A6 2.10452 -0.00012 0.00000 0.00119 0.00100 2.10552 A7 1.73422 0.00002 0.00000 -0.00125 -0.00124 1.73298 A8 1.62518 0.00017 0.00000 0.01354 0.01349 1.63868 A9 2.02885 0.00003 0.00000 -0.00371 -0.00368 2.02517 A10 1.72857 0.00012 0.00000 -0.02247 -0.02232 1.70626 A11 2.07416 -0.00012 0.00000 0.00254 0.00239 2.07654 A12 2.09882 0.00005 0.00000 0.00534 0.00511 2.10393 A13 1.72841 -0.00002 0.00000 0.00532 0.00532 1.73374 A14 1.65022 -0.00001 0.00000 -0.00681 -0.00690 1.64332 A15 2.02107 0.00002 0.00000 0.00308 0.00312 2.02418 A16 2.06518 0.00008 0.00000 0.00292 0.00301 2.06819 A17 2.09135 -0.00003 0.00000 -0.00028 -0.00037 2.09098 A18 2.09695 -0.00004 0.00000 0.00018 0.00010 2.09705 A19 1.54258 -0.00019 0.00000 -0.00040 -0.00036 1.54221 A20 1.84798 0.00013 0.00000 0.01890 0.01883 1.86681 A21 1.81888 0.00001 0.00000 -0.01427 -0.01403 1.80485 A22 2.22666 -0.00010 0.00000 -0.00616 -0.00618 2.22049 A23 2.01334 0.00028 0.00000 0.00615 0.00624 2.01957 A24 1.91082 -0.00013 0.00000 -0.00321 -0.00333 1.90749 A25 1.88915 -0.00038 0.00000 -0.02068 -0.02072 1.86844 A26 1.55407 0.00027 0.00000 -0.00512 -0.00494 1.54913 A27 1.82077 0.00026 0.00000 -0.01208 -0.01198 1.80879 A28 2.20675 -0.00006 0.00000 0.01164 0.01138 2.21813 A29 1.90200 -0.00015 0.00000 0.00329 0.00275 1.90475 A30 2.00966 0.00014 0.00000 0.00818 0.00808 2.01774 A31 1.92255 0.00000 0.00000 0.00204 0.00202 1.92457 A32 1.88677 -0.00011 0.00000 -0.00214 -0.00213 1.88464 A33 1.96751 0.00023 0.00000 0.00163 0.00165 1.96916 A34 1.83905 0.00005 0.00000 -0.00070 -0.00070 1.83835 A35 1.93637 -0.00011 0.00000 0.00058 0.00060 1.93697 A36 1.90640 -0.00008 0.00000 -0.00171 -0.00174 1.90466 A37 1.96978 -0.00010 0.00000 -0.00095 -0.00091 1.96888 A38 1.92457 0.00001 0.00000 -0.00158 -0.00159 1.92298 A39 1.88565 0.00007 0.00000 0.00120 0.00118 1.88682 A40 1.93757 0.00009 0.00000 -0.00044 -0.00044 1.93713 A41 1.90311 -0.00005 0.00000 0.00180 0.00176 1.90488 A42 1.83754 -0.00002 0.00000 0.00016 0.00017 1.83771 A43 1.86616 -0.00038 0.00000 0.00118 0.00005 1.86621 A44 1.86699 0.00006 0.00000 0.00174 0.00062 1.86760 A45 1.87736 0.00061 0.00000 0.00171 0.00076 1.87812 A46 1.91397 -0.00023 0.00000 0.00173 0.00199 1.91595 A47 1.91434 -0.00009 0.00000 0.00212 0.00233 1.91667 A48 1.91652 -0.00011 0.00000 -0.00009 0.00012 1.91663 A49 1.92059 -0.00032 0.00000 -0.00466 -0.00440 1.91619 A50 1.92059 0.00016 0.00000 -0.00073 -0.00075 1.91984 D1 -1.13534 -0.00023 0.00000 -0.01391 -0.01391 -1.14926 D2 -2.96772 -0.00031 0.00000 -0.01590 -0.01587 -2.98360 D3 0.57373 0.00000 0.00000 0.00725 0.00725 0.58099 D4 1.76452 -0.00007 0.00000 -0.01663 -0.01664 1.74788 D5 -0.06786 -0.00014 0.00000 -0.01861 -0.01860 -0.08646 D6 -2.80959 0.00017 0.00000 0.00454 0.00453 -2.80506 D7 0.02252 0.00005 0.00000 -0.01901 -0.01902 0.00350 D8 2.90516 0.00007 0.00000 -0.00695 -0.00697 2.89819 D9 -2.87830 -0.00011 0.00000 -0.01611 -0.01611 -2.89441 D10 0.00434 -0.00008 0.00000 -0.00405 -0.00406 0.00028 D11 -3.05516 -0.00011 0.00000 0.00755 0.00763 -3.04754 D12 0.98047 0.00004 0.00000 0.01057 0.01055 0.99102 D13 -1.03456 0.00013 0.00000 0.01251 0.01274 -1.02182 D14 -0.93634 -0.00010 0.00000 0.00385 0.00387 -0.93247 D15 3.09929 0.00005 0.00000 0.00687 0.00680 3.10608 D16 1.08425 0.00014 0.00000 0.00882 0.00899 1.09324 D17 1.10998 -0.00003 0.00000 0.00277 0.00283 1.11281 D18 -1.13757 0.00012 0.00000 0.00579 0.00575 -1.13182 D19 3.13058 0.00020 0.00000 0.00773 0.00795 3.13853 D20 -0.55428 -0.00004 0.00000 0.00405 0.00406 -0.55022 D21 -2.73227 -0.00010 0.00000 0.00655 0.00653 -2.72574 D22 1.55130 -0.00012 0.00000 0.00653 0.00651 1.55781 D23 1.19456 0.00015 0.00000 0.02194 0.02201 1.21657 D24 -0.98344 0.00009 0.00000 0.02445 0.02448 -0.95896 D25 -2.98305 0.00007 0.00000 0.02442 0.02446 -2.95859 D26 2.97539 0.00027 0.00000 0.02692 0.02695 3.00234 D27 0.79740 0.00021 0.00000 0.02943 0.02942 0.82682 D28 -1.20222 0.00019 0.00000 0.02940 0.02940 -1.17282 D29 1.15100 -0.00002 0.00000 -0.00197 -0.00204 1.14896 D30 -1.73078 -0.00004 0.00000 -0.01400 -0.01407 -1.74485 D31 2.99421 0.00000 0.00000 -0.00870 -0.00871 2.98550 D32 0.11243 -0.00003 0.00000 -0.02073 -0.02074 0.09169 D33 -0.60669 -0.00010 0.00000 0.01870 0.01874 -0.58795 D34 2.79472 -0.00012 0.00000 0.00667 0.00671 2.80143 D35 -1.00063 -0.00010 0.00000 0.00337 0.00324 -0.99740 D36 3.04309 -0.00006 0.00000 -0.00216 -0.00232 3.04076 D37 1.02299 -0.00031 0.00000 -0.00798 -0.00818 1.01482 D38 -3.11811 0.00000 0.00000 0.00555 0.00552 -3.11260 D39 0.92561 0.00004 0.00000 0.00001 -0.00005 0.92556 D40 -1.09449 -0.00021 0.00000 -0.00580 -0.00590 -1.10039 D41 1.12222 -0.00002 0.00000 0.00297 0.00294 1.12516 D42 -1.11724 0.00002 0.00000 -0.00257 -0.00262 -1.11986 D43 -3.13733 -0.00023 0.00000 -0.00838 -0.00848 3.13738 D44 2.73693 0.00016 0.00000 -0.00275 -0.00276 2.73417 D45 -1.54529 0.00016 0.00000 -0.00369 -0.00370 -1.54900 D46 0.56374 0.00013 0.00000 -0.00627 -0.00631 0.55744 D47 0.93519 0.00001 0.00000 0.02677 0.02673 0.96192 D48 2.93615 0.00001 0.00000 0.02583 0.02578 2.96193 D49 -1.23800 -0.00002 0.00000 0.02325 0.02318 -1.21481 D50 -0.85063 0.00003 0.00000 0.02369 0.02370 -0.82693 D51 1.15034 0.00003 0.00000 0.02275 0.02275 1.17309 D52 -3.02381 0.00000 0.00000 0.02017 0.02015 -3.00366 D53 0.00965 -0.00009 0.00000 -0.00639 -0.00640 0.00324 D54 1.80371 -0.00006 0.00000 -0.02458 -0.02474 1.77896 D55 -1.96044 -0.00013 0.00000 0.01670 0.01663 -1.94381 D56 -1.74408 0.00011 0.00000 -0.01898 -0.01888 -1.76297 D57 0.04998 0.00013 0.00000 -0.03717 -0.03722 0.01275 D58 2.56902 0.00007 0.00000 0.00410 0.00415 2.57316 D59 1.96101 -0.00007 0.00000 -0.01490 -0.01480 1.94621 D60 -2.52811 -0.00004 0.00000 -0.03309 -0.03314 -2.56125 D61 -0.00907 -0.00011 0.00000 0.00819 0.00823 -0.00084 D62 1.94731 0.00028 0.00000 0.05669 0.05668 2.00399 D63 -2.67713 0.00015 0.00000 0.05095 0.05103 -2.62610 D64 -0.02308 0.00019 0.00000 0.04346 0.04347 0.02038 D65 -1.97713 0.00035 0.00000 -0.02826 -0.02816 -2.00529 D66 0.03750 -0.00002 0.00000 -0.05660 -0.05657 -0.01906 D67 2.63432 -0.00014 0.00000 -0.01888 -0.01890 2.61542 D68 0.00032 0.00005 0.00000 -0.00369 -0.00372 -0.00339 D69 2.17121 0.00007 0.00000 -0.00684 -0.00683 2.16438 D70 -2.09525 0.00007 0.00000 -0.00583 -0.00583 -2.10108 D71 -2.16527 -0.00004 0.00000 -0.00804 -0.00808 -2.17334 D72 0.00562 -0.00003 0.00000 -0.01119 -0.01119 -0.00557 D73 2.02234 -0.00002 0.00000 -0.01018 -0.01019 2.01215 D74 2.09811 0.00001 0.00000 -0.00651 -0.00654 2.09157 D75 -2.01419 0.00002 0.00000 -0.00966 -0.00966 -2.02384 D76 0.00253 0.00002 0.00000 -0.00865 -0.00865 -0.00612 D77 0.04576 -0.00018 0.00000 -0.07759 -0.07754 -0.03178 D78 2.12929 -0.00009 0.00000 -0.07572 -0.07582 2.05346 D79 -2.04288 -0.00010 0.00000 -0.07419 -0.07401 -2.11689 D80 -0.05115 0.00010 0.00000 0.08241 0.08245 0.03131 D81 -2.13305 0.00009 0.00000 0.07937 0.07955 -2.05350 D82 2.03351 0.00017 0.00000 0.08333 0.08322 2.11673 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.146048 0.001800 NO RMS Displacement 0.024931 0.001200 NO Predicted change in Energy=-1.429432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847654 -0.712944 1.467635 2 6 0 1.132062 -1.357881 0.276869 3 6 0 1.099012 1.374617 0.306214 4 6 0 0.832686 0.698384 1.483459 5 1 0 0.422838 -1.267661 2.300915 6 1 0 0.396577 1.224825 2.329109 7 6 0 -0.746181 -0.687794 -0.890753 8 1 0 -0.430678 -1.326597 -1.703734 9 6 0 -0.761619 0.694961 -0.870820 10 1 0 -0.470448 1.361719 -1.670251 11 1 0 0.946568 2.452216 0.270755 12 1 0 1.000979 -2.437184 0.216321 13 6 0 2.078954 0.809504 -0.701637 14 1 0 1.870847 1.212479 -1.701905 15 1 0 3.081470 1.177391 -0.443060 16 6 0 2.095852 -0.748202 -0.720242 17 1 0 1.890686 -1.131860 -1.728754 18 1 0 3.107640 -1.100463 -0.476453 19 8 0 -1.794840 -1.169578 -0.117891 20 8 0 -1.822359 1.127225 -0.084764 21 6 0 -2.500058 -0.036387 0.376302 22 1 0 -3.532803 -0.043677 -0.007218 23 1 0 -2.507062 -0.051986 1.472982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383747 0.000000 3 C 2.402081 2.732856 0.000000 4 C 1.411495 2.402855 1.383520 0.000000 5 H 1.087445 2.146602 3.379006 2.168304 0.000000 6 H 2.168076 3.379793 2.146616 1.087408 2.492784 7 C 2.846566 2.310878 3.015130 3.170362 3.448130 8 H 3.473944 2.523079 3.698162 3.981813 4.095019 9 C 3.168648 3.019500 2.304189 2.843317 3.913404 10 H 3.985969 3.708846 2.523843 3.476214 4.845799 11 H 3.385342 3.814615 1.088906 2.135310 4.270051 12 H 2.135955 1.088918 3.814121 3.386111 2.459180 13 C 2.922274 2.559616 1.515059 2.517971 4.009071 14 H 3.847098 3.326876 2.157443 3.389486 4.926499 15 H 3.494862 3.278124 2.128486 2.999659 4.536079 16 C 2.519137 1.514870 2.560013 2.923098 3.492307 17 H 3.388261 2.156182 3.324195 3.845448 4.290834 18 H 3.006191 2.129945 3.282252 3.500360 3.866509 19 O 3.115314 2.959400 3.876489 3.599652 3.283038 20 O 3.595154 3.877517 2.957782 3.113277 4.058061 21 C 3.585515 3.866333 3.866413 3.587878 3.709919 22 H 4.670279 4.854771 4.854225 4.672287 4.740539 23 H 3.419212 4.047131 4.049730 3.423023 3.278361 6 7 8 9 10 6 H 0.000000 7 C 3.915548 0.000000 8 H 4.843339 1.080995 0.000000 9 C 3.444085 1.382985 2.211327 0.000000 10 H 4.094552 2.210011 2.688818 1.080942 0.000000 11 H 2.458822 3.751554 4.480495 2.703523 2.639057 12 H 4.270771 2.708975 2.640010 3.754858 4.489534 13 C 3.491176 3.202976 3.444615 2.847911 2.782554 14 H 4.292167 3.334343 3.426941 2.808630 2.346259 15 H 3.859511 4.281385 4.493822 3.896800 3.762458 16 C 4.009853 2.847784 2.772210 3.204767 3.455456 17 H 4.924691 2.802233 2.329652 3.332874 3.434575 18 H 4.541807 3.897932 3.751939 4.283718 4.504465 19 O 4.064884 1.388926 2.097735 2.260742 3.251353 20 O 3.280242 2.258776 3.252550 1.389210 2.096764 21 C 3.714109 2.259611 3.205234 2.261051 3.203498 22 H 4.744212 2.993456 3.761280 2.995138 3.757504 23 H 3.285471 3.015327 4.003440 3.016274 4.003283 11 12 13 14 15 11 H 0.000000 12 H 4.890006 0.000000 13 C 2.219538 3.541985 0.000000 14 H 2.506516 4.213822 1.098287 0.000000 15 H 2.586990 4.222367 1.098745 1.746863 0.000000 16 C 3.541978 2.220035 1.557908 2.204214 2.180867 17 H 4.211293 2.505746 2.204384 2.344577 2.898899 18 H 4.224936 2.589358 2.181026 2.895012 2.278250 19 O 4.558920 3.087900 4.389054 4.649790 5.421475 20 O 3.090137 4.557072 3.962540 4.032639 4.917157 21 C 4.252472 4.248139 4.779627 4.998341 5.770448 22 H 5.135320 5.131668 5.718562 5.800803 6.740146 23 H 4.432148 4.424332 5.148075 5.553815 6.034425 16 17 18 19 20 16 C 0.000000 17 H 1.098354 0.000000 18 H 1.098743 1.746488 0.000000 19 O 3.959528 4.022363 4.916060 0.000000 20 O 4.390152 4.646813 5.424104 2.297207 0.000000 21 C 4.778230 4.990987 5.771111 1.423264 1.423324 22 H 5.717212 5.793277 6.740360 2.073745 2.074281 23 H 5.146044 5.545938 6.035269 2.070543 2.070249 21 22 23 21 C 0.000000 22 H 1.101681 0.000000 23 H 1.096814 1.800890 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 -0.795500 0.701793 1.473303 2 6 0 -1.094837 1.366283 0.297035 3 6 0 -1.093624 -1.366560 0.288808 4 6 0 -0.796963 -0.709697 1.469761 5 1 0 -0.348369 1.240048 2.305704 6 1 0 -0.351121 -1.252727 2.299701 7 6 0 0.752788 0.690572 -0.915340 8 1 0 0.429475 1.344099 -1.713415 9 6 0 0.752212 -0.692412 -0.914397 10 1 0 0.438008 -1.344704 -1.717035 11 1 0 -0.954665 -2.445265 0.235871 12 1 0 -0.952145 2.444724 0.248575 13 6 0 -2.085788 -0.776331 -0.692336 14 1 0 -1.901531 -1.167912 -1.701766 15 1 0 -3.087496 -1.136090 -0.419578 16 6 0 -2.084572 0.781574 -0.689560 17 1 0 -1.894089 1.176647 -1.696544 18 1 0 -3.087295 1.142158 -0.421674 19 8 0 1.821591 1.149504 -0.156289 20 8 0 1.822510 -1.147702 -0.154741 21 6 0 2.522599 0.001531 0.308928 22 1 0 3.547877 0.002117 -0.094192 23 1 0 2.550642 0.001980 1.405383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9337889 1.0010993 0.9325778 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8207896669 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008038 -0.001204 0.004728 Ang= -1.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490321281 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000511654 -0.000161274 -0.000469889 2 6 -0.000435456 0.000268074 0.000407068 3 6 -0.000194910 0.000055715 0.000117332 4 6 0.000106518 -0.000101083 -0.000060904 5 1 -0.000025803 0.000019226 -0.000052080 6 1 -0.000055898 -0.000002105 -0.000065356 7 6 0.000403236 0.000392179 -0.000291208 8 1 -0.000169088 0.000131761 0.000051874 9 6 -0.000090468 -0.000981423 -0.000373140 10 1 0.000222290 -0.000030577 0.000025075 11 1 0.000079659 0.000003809 -0.000036197 12 1 0.000142196 0.000031832 0.000008709 13 6 -0.000071317 0.000005175 0.000095726 14 1 -0.000084361 0.000027819 0.000023958 15 1 -0.000002555 0.000000569 -0.000032076 16 6 -0.000111219 -0.000072681 0.000032690 17 1 0.000018886 0.000026051 -0.000004227 18 1 -0.000010993 -0.000016183 0.000064475 19 8 -0.000104632 -0.000151598 0.000550307 20 8 -0.000367556 0.000424042 0.000861060 21 6 -0.000073328 0.000115720 -0.000110923 22 1 0.000078613 0.000044038 -0.000318772 23 1 0.000234533 -0.000029086 -0.000423502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981423 RMS 0.000254942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544131 RMS 0.000118980 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03995 -0.00013 0.00071 0.00299 0.00452 Eigenvalues --- 0.01397 0.01433 0.01627 0.01682 0.02270 Eigenvalues --- 0.02412 0.02498 0.02739 0.02988 0.03274 Eigenvalues --- 0.03683 0.04066 0.04271 0.04559 0.04614 Eigenvalues --- 0.04736 0.05397 0.05733 0.06219 0.07091 Eigenvalues --- 0.07270 0.08311 0.08452 0.08504 0.08903 Eigenvalues --- 0.09906 0.10259 0.10556 0.11519 0.11727 Eigenvalues --- 0.11773 0.13058 0.15093 0.18139 0.18492 Eigenvalues --- 0.24453 0.24783 0.26513 0.27063 0.28547 Eigenvalues --- 0.32044 0.32164 0.32446 0.32539 0.32654 Eigenvalues --- 0.33237 0.33569 0.34210 0.34763 0.35194 Eigenvalues --- 0.35387 0.35504 0.35585 0.35969 0.36185 Eigenvalues --- 0.37129 0.41152 0.45284 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.59660 -0.59063 0.15158 -0.14598 -0.12978 R13 D63 D33 D3 D34 1 0.12588 0.12300 -0.11125 0.10656 -0.10529 RFO step: Lambda0=2.782270495D-07 Lambda=-4.55592556D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05602330 RMS(Int)= 0.02694811 Iteration 2 RMS(Cart)= 0.03567338 RMS(Int)= 0.00368432 Iteration 3 RMS(Cart)= 0.00181803 RMS(Int)= 0.00329853 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00329853 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00329853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61490 -0.00054 0.00000 -0.00613 -0.00658 2.60832 R2 2.66734 -0.00003 0.00000 0.00222 0.00133 2.66867 R3 2.05497 -0.00004 0.00000 -0.00104 -0.00104 2.05393 R4 4.36693 0.00002 0.00000 -0.01448 -0.01478 4.35215 R5 2.05776 -0.00005 0.00000 0.00021 0.00021 2.05797 R6 2.86269 -0.00019 0.00000 -0.00072 0.00001 2.86270 R7 2.61447 -0.00017 0.00000 -0.00187 -0.00227 2.61221 R8 4.35429 -0.00008 0.00000 -0.04650 -0.04676 4.30752 R9 2.05773 -0.00001 0.00000 0.00041 0.00041 2.05814 R10 2.86305 -0.00020 0.00000 0.00008 0.00078 2.86382 R11 2.05490 -0.00003 0.00000 -0.00097 -0.00097 2.05393 R12 2.04278 -0.00017 0.00000 0.00005 0.00005 2.04283 R13 2.61346 -0.00037 0.00000 -0.00780 -0.00793 2.60553 R14 2.62469 0.00018 0.00000 0.00130 0.00131 2.62600 R15 2.04269 0.00002 0.00000 0.00166 0.00166 2.04435 R16 2.62523 0.00052 0.00000 0.00637 0.00690 2.63213 R17 2.07546 0.00000 0.00000 0.00021 0.00021 2.07567 R18 2.07633 -0.00001 0.00000 -0.00021 -0.00021 2.07612 R19 2.94402 -0.00008 0.00000 0.00043 0.00227 2.94629 R20 2.07559 -0.00001 0.00000 0.00031 0.00031 2.07590 R21 2.07632 0.00001 0.00000 0.00001 0.00001 2.07633 R22 2.68958 -0.00014 0.00000 -0.00224 -0.00312 2.68646 R23 2.68969 -0.00033 0.00000 -0.00489 -0.00533 2.68436 R24 2.08188 0.00004 0.00000 0.00995 0.00995 2.09183 R25 2.07268 -0.00042 0.00000 -0.00630 -0.00630 2.06638 A1 2.06900 0.00010 0.00000 0.00216 0.00260 2.07161 A2 2.09664 -0.00007 0.00000 -0.00041 -0.00062 2.09603 A3 2.09130 -0.00005 0.00000 -0.00196 -0.00227 2.08903 A4 1.70379 0.00011 0.00000 -0.01999 -0.01929 1.68449 A5 2.07724 0.00003 0.00000 -0.00137 -0.00192 2.07533 A6 2.10552 -0.00001 0.00000 0.00590 0.00560 2.11112 A7 1.73298 0.00004 0.00000 0.01152 0.01178 1.74475 A8 1.63868 -0.00010 0.00000 0.00421 0.00315 1.64183 A9 2.02517 -0.00004 0.00000 -0.00240 -0.00152 2.02365 A10 1.70626 0.00007 0.00000 -0.01107 -0.01038 1.69588 A11 2.07654 0.00010 0.00000 0.00112 0.00050 2.07705 A12 2.10393 -0.00005 0.00000 0.00038 0.00012 2.10405 A13 1.73374 0.00003 0.00000 0.00259 0.00283 1.73656 A14 1.64332 -0.00009 0.00000 0.00958 0.00854 1.65185 A15 2.02418 -0.00005 0.00000 -0.00178 -0.00087 2.02332 A16 2.06819 -0.00005 0.00000 -0.00120 -0.00070 2.06749 A17 2.09098 0.00005 0.00000 0.00043 0.00009 2.09107 A18 2.09705 0.00000 0.00000 0.00155 0.00132 2.09838 A19 1.54221 0.00004 0.00000 -0.00367 -0.00407 1.53814 A20 1.86681 -0.00003 0.00000 -0.00271 -0.00260 1.86421 A21 1.80485 0.00004 0.00000 -0.03826 -0.03452 1.77033 A22 2.22049 0.00001 0.00000 0.00475 0.00602 2.22651 A23 2.01957 -0.00002 0.00000 0.02118 0.02405 2.04363 A24 1.90749 -0.00001 0.00000 -0.00222 -0.00856 1.89893 A25 1.86844 0.00006 0.00000 0.00905 0.00908 1.87752 A26 1.54913 -0.00011 0.00000 -0.00580 -0.00617 1.54296 A27 1.80879 -0.00010 0.00000 -0.04959 -0.04599 1.76279 A28 2.21813 -0.00001 0.00000 0.00242 0.00363 2.22176 A29 1.90475 0.00014 0.00000 0.00285 -0.00301 1.90174 A30 2.01774 -0.00005 0.00000 0.01876 0.02137 2.03911 A31 1.92457 -0.00005 0.00000 -0.00398 -0.00387 1.92070 A32 1.88464 0.00001 0.00000 0.00189 0.00200 1.88663 A33 1.96916 0.00001 0.00000 0.00047 0.00009 1.96925 A34 1.83835 0.00001 0.00000 0.00085 0.00080 1.83915 A35 1.93697 0.00003 0.00000 -0.00105 -0.00079 1.93618 A36 1.90466 -0.00001 0.00000 0.00203 0.00199 1.90665 A37 1.96888 -0.00002 0.00000 -0.00036 -0.00072 1.96815 A38 1.92298 0.00002 0.00000 -0.00082 -0.00071 1.92227 A39 1.88682 -0.00002 0.00000 0.00039 0.00050 1.88733 A40 1.93713 0.00000 0.00000 -0.00052 -0.00028 1.93685 A41 1.90488 0.00001 0.00000 0.00187 0.00185 1.90672 A42 1.83771 0.00001 0.00000 -0.00050 -0.00056 1.83715 A43 1.86621 -0.00014 0.00000 -0.00550 -0.02865 1.83756 A44 1.86760 -0.00033 0.00000 -0.00975 -0.03131 1.83629 A45 1.87812 0.00034 0.00000 0.00129 -0.01688 1.86124 A46 1.91595 -0.00006 0.00000 0.00548 0.00925 1.92521 A47 1.91667 -0.00025 0.00000 -0.00931 -0.00408 1.91260 A48 1.91663 -0.00014 0.00000 0.00476 0.00890 1.92553 A49 1.91619 -0.00017 0.00000 -0.00605 -0.00121 1.91497 A50 1.91984 0.00028 0.00000 0.00375 0.00349 1.92333 D1 -1.14926 0.00011 0.00000 -0.00122 -0.00023 -1.14949 D2 -2.98360 -0.00001 0.00000 -0.00221 -0.00184 -2.98544 D3 0.58099 0.00007 0.00000 -0.00730 -0.00729 0.57370 D4 1.74788 0.00004 0.00000 -0.00247 -0.00182 1.74607 D5 -0.08646 -0.00009 0.00000 -0.00345 -0.00343 -0.08988 D6 -2.80506 0.00000 0.00000 -0.00855 -0.00887 -2.81393 D7 0.00350 -0.00005 0.00000 -0.00859 -0.00861 -0.00511 D8 2.89819 -0.00008 0.00000 -0.00484 -0.00517 2.89302 D9 -2.89441 0.00003 0.00000 -0.00757 -0.00727 -2.90167 D10 0.00028 0.00000 0.00000 -0.00382 -0.00383 -0.00354 D11 -3.04754 -0.00004 0.00000 0.02844 0.02864 -3.01889 D12 0.99102 -0.00007 0.00000 0.02529 0.02425 1.01527 D13 -1.02182 -0.00005 0.00000 0.04612 0.04977 -0.97205 D14 -0.93247 0.00003 0.00000 0.02452 0.02429 -0.90819 D15 3.10608 0.00001 0.00000 0.02136 0.01989 3.12597 D16 1.09324 0.00002 0.00000 0.04219 0.04541 1.13866 D17 1.11281 -0.00003 0.00000 0.02482 0.02539 1.13820 D18 -1.13182 -0.00005 0.00000 0.02167 0.02099 -1.11082 D19 3.13853 -0.00004 0.00000 0.04250 0.04651 -3.09814 D20 -0.55022 -0.00003 0.00000 0.02578 0.02597 -0.52425 D21 -2.72574 -0.00003 0.00000 0.02736 0.02742 -2.69833 D22 1.55781 -0.00004 0.00000 0.02817 0.02817 1.58598 D23 1.21657 0.00004 0.00000 0.00594 0.00621 1.22278 D24 -0.95896 0.00004 0.00000 0.00752 0.00766 -0.95130 D25 -2.95859 0.00003 0.00000 0.00833 0.00842 -2.95018 D26 3.00234 0.00003 0.00000 0.02067 0.02083 3.02318 D27 0.82682 0.00003 0.00000 0.02224 0.02228 0.84910 D28 -1.17282 0.00002 0.00000 0.02306 0.02304 -1.14978 D29 1.14896 -0.00006 0.00000 0.01128 0.01034 1.15930 D30 -1.74485 -0.00004 0.00000 0.00767 0.00707 -1.73778 D31 2.98550 0.00004 0.00000 0.00789 0.00749 2.99299 D32 0.09169 0.00006 0.00000 0.00429 0.00422 0.09591 D33 -0.58795 0.00002 0.00000 0.00671 0.00665 -0.58130 D34 2.80143 0.00004 0.00000 0.00311 0.00338 2.80481 D35 -0.99740 0.00008 0.00000 0.01452 0.01554 -0.98185 D36 3.04076 0.00012 0.00000 0.01215 0.01202 3.05279 D37 1.01482 0.00022 0.00000 -0.00104 -0.00475 1.01007 D38 -3.11260 -0.00005 0.00000 0.01573 0.01713 -3.09547 D39 0.92556 -0.00001 0.00000 0.01335 0.01361 0.93917 D40 -1.10039 0.00009 0.00000 0.00017 -0.00315 -1.10354 D41 1.12516 0.00002 0.00000 0.01500 0.01561 1.14077 D42 -1.11986 0.00006 0.00000 0.01263 0.01209 -1.10777 D43 3.13738 0.00016 0.00000 -0.00056 -0.00468 3.13270 D44 2.73417 0.00000 0.00000 0.00833 0.00829 2.74247 D45 -1.54900 -0.00001 0.00000 0.00829 0.00831 -1.54069 D46 0.55744 0.00000 0.00000 0.01242 0.01223 0.56966 D47 0.96192 -0.00001 0.00000 0.01538 0.01523 0.97715 D48 2.96193 -0.00002 0.00000 0.01535 0.01525 2.97718 D49 -1.21481 -0.00002 0.00000 0.01947 0.01916 -1.19565 D50 -0.82693 0.00001 0.00000 0.00785 0.00780 -0.81913 D51 1.17309 0.00000 0.00000 0.00782 0.00781 1.18090 D52 -3.00366 0.00001 0.00000 0.01194 0.01173 -2.99193 D53 0.00324 0.00001 0.00000 -0.02257 -0.02268 -0.01943 D54 1.77896 -0.00009 0.00000 -0.02164 -0.02160 1.75736 D55 -1.94381 0.00003 0.00000 0.02899 0.02736 -1.91645 D56 -1.76297 -0.00002 0.00000 -0.01759 -0.01780 -1.78077 D57 0.01275 -0.00012 0.00000 -0.01665 -0.01673 -0.00398 D58 2.57316 0.00001 0.00000 0.03398 0.03224 2.60540 D59 1.94621 0.00003 0.00000 -0.06920 -0.06744 1.87878 D60 -2.56125 -0.00007 0.00000 -0.06827 -0.06637 -2.62762 D61 -0.00084 0.00006 0.00000 -0.01764 -0.01740 -0.01824 D62 2.00399 0.00004 0.00000 0.21175 0.20954 2.21353 D63 -2.62610 0.00010 0.00000 0.19422 0.19332 -2.43279 D64 0.02038 0.00006 0.00000 0.23437 0.23195 0.25233 D65 -2.00529 -0.00023 0.00000 -0.19396 -0.19201 -2.19730 D66 -0.01906 -0.00016 0.00000 -0.20657 -0.20461 -0.22367 D67 2.61542 -0.00004 0.00000 -0.16773 -0.16694 2.44849 D68 -0.00339 -0.00001 0.00000 -0.02636 -0.02634 -0.02974 D69 2.16438 0.00000 0.00000 -0.02811 -0.02804 2.13634 D70 -2.10108 0.00002 0.00000 -0.02791 -0.02778 -2.12886 D71 -2.17334 0.00003 0.00000 -0.02064 -0.02070 -2.19404 D72 -0.00557 0.00004 0.00000 -0.02239 -0.02239 -0.02796 D73 2.01215 0.00006 0.00000 -0.02219 -0.02214 1.99002 D74 2.09157 0.00000 0.00000 -0.02228 -0.02239 2.06917 D75 -2.02384 0.00001 0.00000 -0.02403 -0.02409 -2.04793 D76 -0.00612 0.00003 0.00000 -0.02383 -0.02383 -0.02995 D77 -0.03178 -0.00017 0.00000 -0.35779 -0.35671 -0.38849 D78 2.05346 -0.00017 0.00000 -0.34817 -0.35084 1.70262 D79 -2.11689 -0.00002 0.00000 -0.34597 -0.34321 -2.46010 D80 0.03131 0.00020 0.00000 0.34753 0.34566 0.37696 D81 -2.05350 0.00015 0.00000 0.33746 0.33956 -1.71394 D82 2.11673 0.00000 0.00000 0.33364 0.33028 2.44701 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.632013 0.001800 NO RMS Displacement 0.087996 0.001200 NO Predicted change in Energy=-4.542007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902701 -0.720277 1.468033 2 6 0 1.166687 -1.361633 0.274674 3 6 0 1.109451 1.371219 0.306789 4 6 0 0.869517 0.691417 1.486243 5 1 0 0.503316 -1.279117 2.310366 6 1 0 0.442261 1.210872 2.340034 7 6 0 -0.753531 -0.697146 -0.809435 8 1 0 -0.477900 -1.352090 -1.624100 9 6 0 -0.757868 0.681626 -0.803815 10 1 0 -0.481931 1.341340 -1.615587 11 1 0 0.949478 2.448089 0.275967 12 1 0 1.048944 -2.442942 0.220880 13 6 0 2.075341 0.815159 -0.720099 14 1 0 1.848314 1.227411 -1.712562 15 1 0 3.081728 1.181790 -0.475634 16 6 0 2.090582 -0.743495 -0.754487 17 1 0 1.843365 -1.117093 -1.757508 18 1 0 3.110752 -1.100195 -0.556325 19 8 0 -1.734228 -1.151641 0.063897 20 8 0 -1.758564 1.127568 0.056306 21 6 0 -2.549932 -0.019011 0.333642 22 1 0 -3.449201 -0.030785 -0.311731 23 1 0 -2.841509 -0.019960 1.387532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380265 0.000000 3 C 2.401164 2.733640 0.000000 4 C 1.412201 2.402337 1.382320 0.000000 5 H 1.086893 2.142642 3.377277 2.167092 0.000000 6 H 2.168347 3.377616 2.145912 1.086895 2.490914 7 C 2.816114 2.303057 2.999131 3.135686 3.413432 8 H 3.444783 2.511991 3.696542 3.957990 4.055630 9 C 3.143901 3.006985 2.279443 2.809421 3.890145 10 H 3.959316 3.687423 2.495780 3.445310 4.821889 11 H 3.385520 3.815909 1.089123 2.134726 4.269649 12 H 2.131748 1.089029 3.815608 3.384899 2.453192 13 C 2.919001 2.560010 1.515470 2.517393 4.005119 14 H 3.847578 3.334197 2.155082 3.387873 4.927033 15 H 3.484804 3.270986 2.130245 2.997216 4.523944 16 C 2.520157 1.514876 2.561433 2.927600 3.492796 17 H 3.383256 2.155796 3.315365 3.839402 4.285975 18 H 3.019578 2.130328 3.295157 3.522086 3.879260 19 O 3.018454 2.916132 3.809242 3.492766 3.173244 20 O 3.534097 3.847194 2.889224 3.023534 3.998628 21 C 3.701255 3.952134 3.914657 3.677748 3.849367 22 H 4.752054 4.839571 4.809313 4.733457 4.904704 23 H 3.809992 4.370832 4.325907 3.779883 3.691200 6 7 8 9 10 6 H 0.000000 7 C 3.871641 0.000000 8 H 4.809348 1.081020 0.000000 9 C 3.406494 1.378790 2.210712 0.000000 10 H 4.064245 2.208862 2.693447 1.081821 0.000000 11 H 2.459338 3.737758 4.482078 2.683533 2.617594 12 H 4.267228 2.712613 2.631571 3.751999 4.476269 13 C 3.491126 3.208982 3.468894 2.837589 2.760146 14 H 4.289615 3.359933 3.474610 2.813518 2.335042 15 H 3.859484 4.283811 4.517795 3.885919 3.744945 16 C 4.014047 2.845021 2.779157 3.185446 3.421382 17 H 4.916540 2.796259 2.336940 3.303230 3.386891 18 H 4.566265 3.893481 3.752601 4.266422 4.471073 19 O 3.936923 1.389619 2.113735 2.251015 3.256358 20 O 3.172693 2.255921 3.257694 1.392862 2.114406 21 C 3.806762 2.234624 3.146930 2.235217 3.150663 22 H 4.870015 2.821060 3.506678 2.827181 3.519582 23 H 3.633917 3.105623 4.053535 3.104156 4.054562 11 12 13 14 15 11 H 0.000000 12 H 4.892352 0.000000 13 C 2.219499 3.543184 0.000000 14 H 2.500442 4.224769 1.098397 0.000000 15 H 2.591313 4.213790 1.098634 1.747394 0.000000 16 C 3.542621 2.219114 1.559108 2.204784 2.183313 17 H 4.200544 2.510578 2.205363 2.344939 2.908884 18 H 4.237232 2.580323 2.183455 2.889357 2.283596 19 O 4.495030 3.072157 4.358413 4.652988 5.378608 20 O 3.020847 4.545078 3.924186 4.018511 4.869735 21 C 4.282029 4.340514 4.816571 5.008501 5.814847 22 H 5.083166 5.131811 5.603834 5.622192 6.644564 23 H 4.658157 4.729434 5.414328 5.758555 6.324581 16 17 18 19 20 16 C 0.000000 17 H 1.098518 0.000000 18 H 1.098749 1.746252 0.000000 19 O 3.932620 4.014708 4.884787 0.000000 20 O 4.355937 4.615443 5.389664 2.279352 0.000000 21 C 4.821127 4.987960 5.831324 1.421613 1.420501 22 H 5.602962 5.592994 6.651048 2.082918 2.082184 23 H 5.425612 5.748306 6.354125 2.063681 2.064402 21 22 23 21 C 0.000000 22 H 1.106947 0.000000 23 H 1.093481 1.804689 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 -0.805746 0.732636 1.449769 2 6 0 -1.116466 1.369771 0.265437 3 6 0 -1.074876 -1.363201 0.309320 4 6 0 -0.780578 -0.679135 1.473903 5 1 0 -0.367292 1.293054 2.271369 6 1 0 -0.320483 -1.197099 2.311379 7 6 0 0.751541 0.687613 -0.896148 8 1 0 0.445442 1.340281 -1.701711 9 6 0 0.747555 -0.691113 -0.883535 10 1 0 0.433114 -1.353045 -1.679343 11 1 0 -0.923053 -2.441215 0.277312 12 1 0 -0.994419 2.450022 0.201034 13 6 0 -2.080268 -0.806028 -0.678299 14 1 0 -1.898394 -1.224628 -1.677384 15 1 0 -3.077553 -1.164974 -0.389204 16 6 0 -2.087288 0.752503 -0.720126 17 1 0 -1.880816 1.119544 -1.734716 18 1 0 -3.095831 1.116724 -0.480473 19 8 0 1.771441 1.140108 -0.067841 20 8 0 1.781282 -1.139220 -0.064588 21 6 0 2.590874 0.003608 0.172748 22 1 0 3.461818 0.006416 -0.510464 23 1 0 2.927192 0.007891 1.213216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9637490 1.0077255 0.9336319 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6898765975 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008501 -0.002609 -0.002513 Ang= 1.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490354380 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290646 0.001225682 0.001908322 2 6 0.000889623 -0.000489395 -0.001125353 3 6 0.000948912 -0.000233029 -0.000103896 4 6 0.000912782 -0.000640314 0.000514222 5 1 -0.000183291 -0.000026847 -0.000007695 6 1 -0.000140788 -0.000058599 -0.000044721 7 6 0.002193931 -0.003060417 -0.000522815 8 1 -0.000267076 -0.000202194 -0.000233849 9 6 0.001519396 0.004683590 -0.001262972 10 1 -0.000930190 -0.000170735 -0.000168857 11 1 -0.000071236 -0.000115185 -0.000022680 12 1 -0.000033919 0.000006698 -0.000205903 13 6 -0.000224737 -0.000476466 -0.000044290 14 1 0.000163392 -0.000175985 -0.000017681 15 1 -0.000012454 -0.000038664 0.000093175 16 6 -0.000103966 0.000625797 0.000150186 17 1 -0.000030610 0.000023759 0.000044627 18 1 0.000016262 0.000160150 0.000044626 19 8 -0.004907101 -0.000923801 0.000464985 20 8 -0.003431672 0.000134046 -0.000003864 21 6 0.000663169 -0.000285625 0.000991804 22 1 0.001794419 0.000023569 -0.000384187 23 1 0.000944507 0.000013965 -0.000063184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004907101 RMS 0.001173503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003603229 RMS 0.000594891 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 --- -0.03992 0.00069 0.00117 0.00302 0.00453 Eigenvalues --- 0.01397 0.01433 0.01626 0.01681 0.02270 Eigenvalues --- 0.02410 0.02496 0.02737 0.02980 0.03269 Eigenvalues --- 0.03683 0.04066 0.04270 0.04554 0.04608 Eigenvalues --- 0.04717 0.05392 0.05721 0.06198 0.07091 Eigenvalues --- 0.07269 0.08308 0.08456 0.08497 0.08893 Eigenvalues --- 0.09832 0.10259 0.10455 0.11503 0.11728 Eigenvalues --- 0.11772 0.12989 0.15008 0.18121 0.18421 Eigenvalues --- 0.24375 0.24756 0.25608 0.26903 0.27840 Eigenvalues --- 0.31386 0.31825 0.32161 0.32447 0.32593 Eigenvalues --- 0.33235 0.33565 0.34143 0.34751 0.35185 Eigenvalues --- 0.35378 0.35489 0.35563 0.35940 0.36182 Eigenvalues --- 0.37080 0.40754 0.45240 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.59612 -0.59059 0.15248 -0.14692 -0.13012 R13 D63 D33 D3 D6 1 0.12530 0.12297 -0.11138 0.10706 0.10529 RFO step: Lambda0=4.640624690D-10 Lambda=-6.62040968D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03526309 RMS(Int)= 0.00172159 Iteration 2 RMS(Cart)= 0.00210587 RMS(Int)= 0.00065199 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00065199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60832 0.00163 0.00000 0.00535 0.00525 2.61357 R2 2.66867 -0.00058 0.00000 -0.00132 -0.00151 2.66716 R3 2.05393 0.00008 0.00000 0.00045 0.00045 2.05438 R4 4.35215 0.00095 0.00000 0.00307 0.00302 4.35516 R5 2.05797 0.00001 0.00000 -0.00017 -0.00017 2.05780 R6 2.86270 -0.00007 0.00000 -0.00052 -0.00039 2.86231 R7 2.61221 0.00062 0.00000 0.00148 0.00139 2.61360 R8 4.30752 0.00130 0.00000 0.03696 0.03693 4.34445 R9 2.05814 -0.00010 0.00000 -0.00045 -0.00045 2.05769 R10 2.86382 -0.00006 0.00000 -0.00174 -0.00160 2.86222 R11 2.05393 -0.00001 0.00000 0.00043 0.00043 2.05437 R12 2.04283 0.00023 0.00000 0.00037 0.00037 2.04320 R13 2.60553 0.00360 0.00000 0.01009 0.01010 2.61564 R14 2.62600 0.00275 0.00000 0.00522 0.00515 2.63115 R15 2.04435 -0.00021 0.00000 -0.00101 -0.00101 2.04333 R16 2.63213 0.00155 0.00000 -0.00114 -0.00097 2.63116 R17 2.07567 -0.00008 0.00000 -0.00035 -0.00035 2.07531 R18 2.07612 0.00000 0.00000 0.00022 0.00022 2.07633 R19 2.94629 -0.00053 0.00000 -0.00340 -0.00305 2.94324 R20 2.07590 -0.00004 0.00000 -0.00020 -0.00020 2.07570 R21 2.07633 -0.00003 0.00000 -0.00007 -0.00007 2.07626 R22 2.68646 -0.00094 0.00000 -0.00079 -0.00101 2.68545 R23 2.68436 -0.00043 0.00000 0.00180 0.00176 2.68612 R24 2.09183 -0.00123 0.00000 -0.00638 -0.00638 2.08544 R25 2.06638 -0.00031 0.00000 0.00170 0.00170 2.06808 A1 2.07161 -0.00027 0.00000 -0.00254 -0.00245 2.06916 A2 2.09603 0.00011 0.00000 0.00024 0.00020 2.09623 A3 2.08903 0.00015 0.00000 0.00167 0.00161 2.09065 A4 1.68449 0.00063 0.00000 0.01478 0.01492 1.69942 A5 2.07533 0.00011 0.00000 0.00221 0.00209 2.07741 A6 2.11112 -0.00034 0.00000 -0.00333 -0.00338 2.10774 A7 1.74475 -0.00034 0.00000 -0.00630 -0.00627 1.73849 A8 1.64183 -0.00016 0.00000 -0.00301 -0.00322 1.63861 A9 2.02365 0.00015 0.00000 -0.00138 -0.00122 2.02243 A10 1.69588 0.00073 0.00000 0.00653 0.00666 1.70253 A11 2.07705 -0.00007 0.00000 0.00040 0.00028 2.07733 A12 2.10405 -0.00023 0.00000 -0.00069 -0.00073 2.10333 A13 1.73656 -0.00040 0.00000 -0.00189 -0.00186 1.73471 A14 1.65185 -0.00015 0.00000 -0.00507 -0.00526 1.64660 A15 2.02332 0.00021 0.00000 0.00035 0.00052 2.02383 A16 2.06749 0.00027 0.00000 0.00088 0.00097 2.06846 A17 2.09107 -0.00017 0.00000 -0.00041 -0.00048 2.09060 A18 2.09838 -0.00011 0.00000 -0.00108 -0.00112 2.09725 A19 1.53814 0.00004 0.00000 0.00423 0.00416 1.54230 A20 1.86421 -0.00026 0.00000 0.00266 0.00268 1.86689 A21 1.77033 0.00115 0.00000 0.02291 0.02357 1.79390 A22 2.22651 0.00005 0.00000 -0.00643 -0.00619 2.22031 A23 2.04363 -0.00003 0.00000 -0.01413 -0.01363 2.02999 A24 1.89893 -0.00042 0.00000 0.00564 0.00421 1.90315 A25 1.87752 -0.00065 0.00000 -0.00823 -0.00824 1.86928 A26 1.54296 0.00037 0.00000 0.00620 0.00610 1.54906 A27 1.76279 0.00124 0.00000 0.02381 0.02450 1.78730 A28 2.22176 0.00012 0.00000 -0.00353 -0.00326 2.21849 A29 1.90174 -0.00064 0.00000 0.00277 0.00166 1.90340 A30 2.03911 0.00011 0.00000 -0.00995 -0.00953 2.02958 A31 1.92070 0.00011 0.00000 0.00329 0.00331 1.92401 A32 1.88663 -0.00008 0.00000 -0.00216 -0.00214 1.88449 A33 1.96925 0.00014 0.00000 0.00002 -0.00005 1.96919 A34 1.83915 0.00003 0.00000 -0.00024 -0.00025 1.83890 A35 1.93618 -0.00006 0.00000 0.00029 0.00033 1.93651 A36 1.90665 -0.00016 0.00000 -0.00133 -0.00134 1.90530 A37 1.96815 0.00027 0.00000 0.00103 0.00096 1.96911 A38 1.92227 -0.00007 0.00000 -0.00026 -0.00024 1.92204 A39 1.88733 -0.00005 0.00000 -0.00029 -0.00027 1.88706 A40 1.93685 -0.00001 0.00000 -0.00005 -0.00001 1.93684 A41 1.90672 -0.00024 0.00000 -0.00107 -0.00107 1.90565 A42 1.83715 0.00008 0.00000 0.00059 0.00057 1.83772 A43 1.83756 -0.00063 0.00000 0.02197 0.01721 1.85477 A44 1.83629 -0.00015 0.00000 0.02242 0.01826 1.85456 A45 1.86124 0.00215 0.00000 0.01936 0.01582 1.87706 A46 1.92521 -0.00105 0.00000 -0.01087 -0.01008 1.91513 A47 1.91260 -0.00059 0.00000 -0.00008 0.00090 1.91350 A48 1.92553 -0.00117 0.00000 -0.01119 -0.01030 1.91523 A49 1.91497 -0.00049 0.00000 -0.00267 -0.00180 1.91317 A50 1.92333 0.00115 0.00000 0.00576 0.00569 1.92902 D1 -1.14949 -0.00011 0.00000 0.00095 0.00116 -1.14833 D2 -2.98544 -0.00013 0.00000 -0.00116 -0.00110 -2.98654 D3 0.57370 0.00003 0.00000 0.00593 0.00593 0.57962 D4 1.74607 -0.00013 0.00000 -0.00168 -0.00153 1.74454 D5 -0.08988 -0.00015 0.00000 -0.00379 -0.00380 -0.09368 D6 -2.81393 0.00001 0.00000 0.00330 0.00323 -2.81070 D7 -0.00511 0.00004 0.00000 0.00101 0.00101 -0.00410 D8 2.89302 -0.00002 0.00000 -0.00193 -0.00200 2.89102 D9 -2.90167 0.00007 0.00000 0.00383 0.00390 -2.89778 D10 -0.00354 0.00000 0.00000 0.00089 0.00089 -0.00266 D11 -3.01889 -0.00013 0.00000 -0.01761 -0.01757 -3.03647 D12 1.01527 -0.00015 0.00000 -0.01283 -0.01304 1.00222 D13 -0.97205 -0.00008 0.00000 -0.02961 -0.02885 -1.00091 D14 -0.90819 0.00008 0.00000 -0.01277 -0.01284 -0.92102 D15 3.12597 0.00006 0.00000 -0.00800 -0.00831 3.11767 D16 1.13866 0.00013 0.00000 -0.02478 -0.02412 1.11454 D17 1.13820 0.00014 0.00000 -0.01596 -0.01588 1.12233 D18 -1.11082 0.00012 0.00000 -0.01119 -0.01134 -1.12217 D19 -3.09814 0.00020 0.00000 -0.02797 -0.02716 -3.12530 D20 -0.52425 -0.00011 0.00000 -0.01156 -0.01152 -0.53577 D21 -2.69833 -0.00024 0.00000 -0.01205 -0.01204 -2.71037 D22 1.58598 -0.00028 0.00000 -0.01245 -0.01245 1.57354 D23 1.22278 0.00048 0.00000 0.00341 0.00346 1.22623 D24 -0.95130 0.00035 0.00000 0.00292 0.00294 -0.94836 D25 -2.95018 0.00031 0.00000 0.00252 0.00253 -2.94764 D26 3.02318 0.00004 0.00000 -0.00550 -0.00548 3.01770 D27 0.84910 -0.00009 0.00000 -0.00600 -0.00599 0.84310 D28 -1.14978 -0.00012 0.00000 -0.00640 -0.00640 -1.15618 D29 1.15930 0.00010 0.00000 -0.00524 -0.00542 1.15388 D30 -1.73778 0.00017 0.00000 -0.00238 -0.00249 -1.74027 D31 2.99299 0.00005 0.00000 -0.00339 -0.00347 2.98952 D32 0.09591 0.00012 0.00000 -0.00053 -0.00054 0.09537 D33 -0.58130 -0.00013 0.00000 -0.00314 -0.00315 -0.58445 D34 2.80481 -0.00006 0.00000 -0.00027 -0.00023 2.80458 D35 -0.98185 0.00014 0.00000 -0.00738 -0.00717 -0.98902 D36 3.05279 0.00001 0.00000 -0.00418 -0.00419 3.04859 D37 1.01007 -0.00026 0.00000 0.00310 0.00234 1.01241 D38 -3.09547 0.00012 0.00000 -0.00910 -0.00880 -3.10427 D39 0.93917 -0.00002 0.00000 -0.00590 -0.00583 0.93334 D40 -1.10354 -0.00029 0.00000 0.00138 0.00070 -1.10284 D41 1.14077 0.00001 0.00000 -0.00796 -0.00782 1.13296 D42 -1.10777 -0.00013 0.00000 -0.00475 -0.00484 -1.11262 D43 3.13270 -0.00040 0.00000 0.00252 0.00169 3.13439 D44 2.74247 0.00025 0.00000 0.00057 0.00057 2.74303 D45 -1.54069 0.00030 0.00000 0.00082 0.00083 -1.53986 D46 0.56966 0.00014 0.00000 -0.00233 -0.00236 0.56731 D47 0.97715 -0.00047 0.00000 -0.00386 -0.00389 0.97326 D48 2.97718 -0.00042 0.00000 -0.00360 -0.00363 2.97355 D49 -1.19565 -0.00059 0.00000 -0.00675 -0.00681 -1.20247 D50 -0.81913 0.00001 0.00000 0.00084 0.00083 -0.81830 D51 1.18090 0.00006 0.00000 0.00109 0.00109 1.18199 D52 -2.99193 -0.00010 0.00000 -0.00206 -0.00210 -2.99403 D53 -0.01943 -0.00002 0.00000 0.01166 0.01162 -0.00781 D54 1.75736 -0.00001 0.00000 0.01135 0.01133 1.76869 D55 -1.91645 -0.00085 0.00000 -0.01309 -0.01340 -1.92985 D56 -1.78077 0.00012 0.00000 0.00668 0.00664 -1.77413 D57 -0.00398 0.00013 0.00000 0.00637 0.00635 0.00237 D58 2.60540 -0.00071 0.00000 -0.01807 -0.01838 2.58702 D59 1.87878 0.00098 0.00000 0.04151 0.04179 1.92057 D60 -2.62762 0.00099 0.00000 0.04120 0.04150 -2.58612 D61 -0.01824 0.00015 0.00000 0.01676 0.01677 -0.00147 D62 2.21353 -0.00066 0.00000 -0.09212 -0.09232 2.12120 D63 -2.43279 -0.00001 0.00000 -0.07855 -0.07872 -2.51150 D64 0.25233 -0.00073 0.00000 -0.10745 -0.10781 0.14452 D65 -2.19730 0.00089 0.00000 0.07865 0.07879 -2.11851 D66 -0.22367 0.00050 0.00000 0.08133 0.08152 -0.14215 D67 2.44849 -0.00020 0.00000 0.06146 0.06148 2.50996 D68 -0.02974 0.00003 0.00000 0.00896 0.00896 -0.02077 D69 2.13634 0.00013 0.00000 0.00935 0.00936 2.14571 D70 -2.12886 0.00008 0.00000 0.00939 0.00942 -2.11944 D71 -2.19404 -0.00018 0.00000 0.00439 0.00438 -2.18966 D72 -0.02796 -0.00008 0.00000 0.00478 0.00478 -0.02318 D73 1.99002 -0.00013 0.00000 0.00483 0.00484 1.99486 D74 2.06917 -0.00009 0.00000 0.00532 0.00530 2.07447 D75 -2.04793 0.00001 0.00000 0.00571 0.00570 -2.04224 D76 -0.02995 -0.00004 0.00000 0.00575 0.00575 -0.02420 D77 -0.38849 0.00048 0.00000 0.15739 0.15753 -0.23097 D78 1.70262 -0.00022 0.00000 0.14946 0.14887 1.85149 D79 -2.46010 0.00015 0.00000 0.14958 0.15006 -2.31004 D80 0.37696 -0.00025 0.00000 -0.14655 -0.14690 0.23007 D81 -1.71394 0.00037 0.00000 -0.13883 -0.13839 -1.85233 D82 2.44701 0.00001 0.00000 -0.13701 -0.13767 2.30935 Item Value Threshold Converged? Maximum Force 0.003603 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.236901 0.001800 NO RMS Displacement 0.035076 0.001200 NO Predicted change in Energy=-3.921562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888727 -0.714838 1.473254 2 6 0 1.153287 -1.358135 0.277851 3 6 0 1.112242 1.374096 0.309200 4 6 0 0.864964 0.696274 1.489139 5 1 0 0.480612 -1.271311 2.313276 6 1 0 0.436410 1.219571 2.340222 7 6 0 -0.749075 -0.695575 -0.841727 8 1 0 -0.455848 -1.340696 -1.658345 9 6 0 -0.762338 0.688460 -0.831495 10 1 0 -0.483144 1.349556 -1.640307 11 1 0 0.956322 2.451251 0.276096 12 1 0 1.030684 -2.438648 0.220871 13 6 0 2.079687 0.812584 -0.711992 14 1 0 1.861762 1.222461 -1.707267 15 1 0 3.085870 1.176019 -0.461475 16 6 0 2.091036 -0.744595 -0.741177 17 1 0 1.855642 -1.120708 -1.745986 18 1 0 3.107922 -1.102309 -0.528698 19 8 0 -1.769807 -1.165741 -0.019731 20 8 0 -1.792906 1.127114 -0.004359 21 6 0 -2.540166 -0.029590 0.347923 22 1 0 -3.497961 -0.035683 -0.200215 23 1 0 -2.716147 -0.038451 1.428023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383044 0.000000 3 C 2.401796 2.732719 0.000000 4 C 1.411401 2.402279 1.383056 0.000000 5 H 1.087133 2.145456 3.378380 2.167561 0.000000 6 H 2.167525 3.378144 2.146084 1.087125 2.491420 7 C 2.835825 2.304653 3.012088 3.158370 3.434771 8 H 3.465039 2.517634 3.701383 3.974977 4.081121 9 C 3.163404 3.014767 2.298986 2.834345 3.908351 10 H 3.979701 3.699842 2.519214 3.469525 4.840309 11 H 3.385539 3.814475 1.088885 2.135360 4.270113 12 H 2.135447 1.088939 3.814639 3.385809 2.458335 13 C 2.920051 2.559302 1.514621 2.516755 4.006482 14 H 3.849109 3.331983 2.156598 3.389320 4.928615 15 H 3.485104 3.271607 2.127999 2.994574 4.525045 16 C 2.519947 1.514669 2.559331 2.924665 3.492932 17 H 3.385729 2.155364 3.316697 3.840430 4.288473 18 H 3.013764 2.129922 3.288980 3.512468 3.874034 19 O 3.082227 2.944495 3.855539 3.561714 3.243217 20 O 3.573134 3.864733 2.932441 3.079031 4.036429 21 C 3.673315 3.925754 3.913045 3.663900 3.811769 22 H 4.743920 4.859170 4.847778 4.735482 4.865538 23 H 3.668059 4.246997 4.231267 3.656215 3.538768 6 7 8 9 10 6 H 0.000000 7 C 3.898456 0.000000 8 H 4.831111 1.081216 0.000000 9 C 3.432035 1.384136 2.212485 0.000000 10 H 4.087431 2.211563 2.690451 1.081284 0.000000 11 H 2.459260 3.749722 4.484991 2.699626 2.637877 12 H 4.269353 2.708313 2.635665 3.755157 4.483989 13 C 3.490274 3.208312 3.458487 2.847243 2.778167 14 H 4.291131 3.353281 3.455935 2.817452 2.349302 15 H 3.856299 4.284187 4.506675 3.896580 3.762662 16 C 4.011328 2.842314 2.771851 3.194300 3.438068 17 H 4.918153 2.789799 2.323589 3.311073 3.403425 18 H 4.556184 3.890996 3.746117 4.275214 4.488104 19 O 4.015780 1.392347 2.107641 2.260977 3.257068 20 O 3.236581 2.261187 3.257833 1.392351 2.107435 21 C 3.793371 2.250958 3.176238 2.251065 3.175916 22 H 4.848583 2.898856 3.617132 2.899401 3.616887 23 H 3.514732 3.074565 4.041096 3.074278 4.040732 11 12 13 14 15 11 H 0.000000 12 H 4.890776 0.000000 13 C 2.218895 3.541349 0.000000 14 H 2.502693 4.220442 1.098209 0.000000 15 H 2.589440 4.213692 1.098749 1.747168 0.000000 16 C 3.540600 2.218040 1.557493 2.203453 2.180982 17 H 4.201962 2.507200 2.203851 2.343497 2.904890 18 H 4.231414 2.581197 2.181210 2.889030 2.279426 19 O 4.538934 3.085600 4.383104 4.662573 5.408935 20 O 3.064351 4.553905 3.949259 4.033062 4.900388 21 C 4.287792 4.309370 4.814117 5.016813 5.810413 22 H 5.123704 5.143945 5.664947 5.707956 6.699500 23 H 4.583948 4.610520 5.320145 5.690096 6.221618 16 17 18 19 20 16 C 0.000000 17 H 1.098415 0.000000 18 H 1.098710 1.746520 0.000000 19 O 3.950185 4.015703 4.904622 0.000000 20 O 4.373923 4.625784 5.409564 2.293024 0.000000 21 C 4.810967 4.989802 5.815505 1.421078 1.421431 22 H 5.659689 5.676949 6.699499 2.072709 2.073082 23 H 5.321003 5.669821 6.235409 2.064542 2.064615 21 22 23 21 C 0.000000 22 H 1.103568 0.000000 23 H 1.094379 1.806212 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 -0.813868 0.710788 1.466666 2 6 0 -1.106559 1.367157 0.285005 3 6 0 -1.094399 -1.365525 0.292422 4 6 0 -0.805033 -0.700581 1.470115 5 1 0 -0.375099 1.255614 2.298834 6 1 0 -0.357281 -1.235737 2.303762 7 6 0 0.754599 0.694053 -0.895862 8 1 0 0.444454 1.349282 -1.698053 9 6 0 0.753068 -0.690081 -0.897526 10 1 0 0.442936 -1.341164 -1.703185 11 1 0 -0.951277 -2.443954 0.245768 12 1 0 -0.973916 2.446754 0.233401 13 6 0 -2.085377 -0.784949 -0.694985 14 1 0 -1.901400 -1.188523 -1.699646 15 1 0 -3.087632 -1.139793 -0.417822 16 6 0 -2.080605 0.772456 -0.710881 17 1 0 -1.870878 1.154695 -1.719058 18 1 0 -3.086817 1.139136 -0.465430 19 8 0 1.804209 1.146210 -0.100562 20 8 0 1.802751 -1.146809 -0.104933 21 6 0 2.572649 -0.001213 0.234674 22 1 0 3.513860 -0.000595 -0.341506 23 1 0 2.780512 -0.003546 1.309128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9476284 0.9994962 0.9285115 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9804511135 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006339 0.002631 0.002052 Ang= -0.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490545141 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004936 0.000045960 -0.000113787 2 6 -0.000088371 0.000092995 -0.000090681 3 6 -0.000098375 -0.000025576 -0.000084206 4 6 0.000037509 -0.000055287 0.000049206 5 1 -0.000023603 -0.000004920 0.000012230 6 1 -0.000016099 0.000002274 0.000011330 7 6 -0.000488669 0.000752878 0.000304346 8 1 -0.000165665 -0.000036262 -0.000003726 9 6 -0.000082528 -0.000893704 0.000291183 10 1 -0.000068645 0.000072782 0.000018132 11 1 -0.000028724 0.000007750 0.000029621 12 1 -0.000078852 0.000000090 0.000050108 13 6 0.000076907 0.000006384 0.000027590 14 1 -0.000036687 0.000010937 -0.000003741 15 1 0.000018582 0.000011201 -0.000056258 16 6 0.000061470 -0.000050060 0.000018272 17 1 0.000051142 -0.000029236 -0.000015021 18 1 0.000012851 0.000014350 0.000010198 19 8 0.001118128 0.000160688 0.000070425 20 8 0.000576434 -0.000270904 0.000148703 21 6 -0.000365469 0.000207837 -0.000695339 22 1 -0.000396782 0.000000945 0.000167408 23 1 -0.000019491 -0.000021123 -0.000145993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118128 RMS 0.000255451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710030 RMS 0.000118543 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03994 0.00067 0.00216 0.00311 0.00460 Eigenvalues --- 0.01397 0.01433 0.01627 0.01682 0.02273 Eigenvalues --- 0.02411 0.02497 0.02738 0.02989 0.03273 Eigenvalues --- 0.03684 0.04066 0.04270 0.04558 0.04614 Eigenvalues --- 0.04729 0.05397 0.05728 0.06214 0.07092 Eigenvalues --- 0.07270 0.08311 0.08462 0.08506 0.08908 Eigenvalues --- 0.09911 0.10260 0.10511 0.11511 0.11727 Eigenvalues --- 0.11770 0.13030 0.15059 0.18156 0.18461 Eigenvalues --- 0.24425 0.24775 0.26072 0.27026 0.28258 Eigenvalues --- 0.31876 0.32119 0.32165 0.32463 0.32619 Eigenvalues --- 0.33236 0.33567 0.34173 0.34758 0.35190 Eigenvalues --- 0.35382 0.35497 0.35572 0.35954 0.36184 Eigenvalues --- 0.37109 0.40960 0.45273 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.59650 -0.59061 0.15184 -0.14630 -0.12996 R13 D63 D33 D3 D6 1 0.12555 0.12298 -0.11122 0.10675 0.10522 RFO step: Lambda0=1.484712065D-09 Lambda=-4.62475365D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01110537 RMS(Int)= 0.00013897 Iteration 2 RMS(Cart)= 0.00017228 RMS(Int)= 0.00004739 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61357 -0.00009 0.00000 0.00000 -0.00001 2.61357 R2 2.66716 -0.00013 0.00000 0.00007 0.00005 2.66722 R3 2.05438 0.00002 0.00000 -0.00004 -0.00004 2.05434 R4 4.35516 -0.00005 0.00000 -0.00687 -0.00687 4.34829 R5 2.05780 0.00001 0.00000 0.00005 0.00005 2.05784 R6 2.86231 0.00002 0.00000 0.00021 0.00022 2.86253 R7 2.61360 -0.00003 0.00000 -0.00018 -0.00019 2.61341 R8 4.34445 -0.00005 0.00000 0.00286 0.00286 4.34731 R9 2.05769 0.00001 0.00000 0.00005 0.00005 2.05774 R10 2.86222 0.00004 0.00000 -0.00009 -0.00008 2.86214 R11 2.05437 0.00002 0.00000 -0.00006 -0.00006 2.05431 R12 2.04320 -0.00002 0.00000 0.00017 0.00017 2.04338 R13 2.61564 -0.00071 0.00000 -0.00122 -0.00123 2.61441 R14 2.63115 -0.00065 0.00000 0.00017 0.00017 2.63133 R15 2.04333 0.00001 0.00000 0.00020 0.00020 2.04353 R16 2.63116 -0.00032 0.00000 -0.00024 -0.00024 2.63092 R17 2.07531 0.00001 0.00000 0.00014 0.00014 2.07546 R18 2.07633 0.00001 0.00000 -0.00001 -0.00001 2.07633 R19 2.94324 -0.00003 0.00000 0.00028 0.00031 2.94354 R20 2.07570 0.00001 0.00000 -0.00009 -0.00009 2.07561 R21 2.07626 0.00001 0.00000 -0.00001 -0.00001 2.07625 R22 2.68545 0.00011 0.00000 -0.00045 -0.00046 2.68499 R23 2.68612 -0.00014 0.00000 -0.00078 -0.00079 2.68532 R24 2.08544 0.00026 0.00000 0.00132 0.00132 2.08676 R25 2.06808 -0.00014 0.00000 -0.00079 -0.00079 2.06729 A1 2.06916 0.00002 0.00000 -0.00024 -0.00023 2.06892 A2 2.09623 0.00000 0.00000 0.00039 0.00038 2.09661 A3 2.09065 -0.00002 0.00000 -0.00005 -0.00005 2.09059 A4 1.69942 -0.00007 0.00000 -0.00061 -0.00060 1.69882 A5 2.07741 -0.00004 0.00000 -0.00063 -0.00064 2.07677 A6 2.10774 0.00005 0.00000 -0.00113 -0.00114 2.10660 A7 1.73849 0.00001 0.00000 -0.00080 -0.00080 1.73769 A8 1.63861 0.00007 0.00000 0.00384 0.00382 1.64243 A9 2.02243 -0.00001 0.00000 0.00079 0.00081 2.02323 A10 1.70253 -0.00007 0.00000 -0.00301 -0.00299 1.69954 A11 2.07733 -0.00003 0.00000 -0.00042 -0.00043 2.07690 A12 2.10333 0.00005 0.00000 0.00182 0.00180 2.10513 A13 1.73471 0.00003 0.00000 0.00077 0.00077 1.73548 A14 1.64660 0.00004 0.00000 -0.00134 -0.00136 1.64524 A15 2.02383 -0.00002 0.00000 0.00015 0.00017 2.02400 A16 2.06846 -0.00005 0.00000 0.00025 0.00025 2.06871 A17 2.09060 0.00001 0.00000 -0.00013 -0.00014 2.09046 A18 2.09725 0.00003 0.00000 -0.00026 -0.00026 2.09700 A19 1.54230 0.00000 0.00000 0.00155 0.00154 1.54385 A20 1.86689 0.00003 0.00000 0.00153 0.00153 1.86842 A21 1.79390 -0.00013 0.00000 -0.00521 -0.00515 1.78875 A22 2.22031 0.00004 0.00000 0.00050 0.00052 2.22083 A23 2.02999 -0.00011 0.00000 0.00125 0.00130 2.03129 A24 1.90315 0.00011 0.00000 -0.00086 -0.00094 1.90221 A25 1.86928 0.00008 0.00000 -0.00093 -0.00093 1.86834 A26 1.54906 -0.00004 0.00000 -0.00182 -0.00182 1.54724 A27 1.78730 -0.00007 0.00000 -0.00280 -0.00275 1.78455 A28 2.21849 0.00004 0.00000 0.00166 0.00168 2.22017 A29 1.90340 0.00005 0.00000 -0.00071 -0.00080 1.90260 A30 2.02958 -0.00008 0.00000 0.00210 0.00214 2.03172 A31 1.92401 0.00001 0.00000 -0.00094 -0.00093 1.92308 A32 1.88449 0.00002 0.00000 0.00117 0.00118 1.88567 A33 1.96919 -0.00004 0.00000 -0.00003 -0.00006 1.96914 A34 1.83890 -0.00001 0.00000 -0.00051 -0.00051 1.83838 A35 1.93651 -0.00001 0.00000 0.00001 0.00002 1.93653 A36 1.90530 0.00004 0.00000 0.00032 0.00032 1.90563 A37 1.96911 -0.00006 0.00000 0.00003 0.00001 1.96912 A38 1.92204 0.00001 0.00000 0.00058 0.00059 1.92263 A39 1.88706 0.00004 0.00000 -0.00083 -0.00082 1.88624 A40 1.93684 0.00000 0.00000 -0.00008 -0.00007 1.93677 A41 1.90565 0.00003 0.00000 -0.00009 -0.00009 1.90556 A42 1.83772 -0.00002 0.00000 0.00039 0.00038 1.83811 A43 1.85477 0.00009 0.00000 -0.00369 -0.00400 1.85078 A44 1.85456 0.00005 0.00000 -0.00369 -0.00403 1.85053 A45 1.87706 -0.00038 0.00000 -0.00262 -0.00288 1.87418 A46 1.91513 0.00032 0.00000 0.00237 0.00243 1.91756 A47 1.91350 -0.00004 0.00000 -0.00088 -0.00082 1.91268 A48 1.91523 0.00033 0.00000 0.00250 0.00256 1.91778 A49 1.91317 -0.00003 0.00000 -0.00099 -0.00093 1.91225 A50 1.92902 -0.00020 0.00000 -0.00043 -0.00043 1.92859 D1 -1.14833 -0.00001 0.00000 -0.00233 -0.00231 -1.15064 D2 -2.98654 0.00004 0.00000 -0.00083 -0.00083 -2.98737 D3 0.57962 0.00004 0.00000 0.00159 0.00158 0.58121 D4 1.74454 -0.00003 0.00000 -0.00190 -0.00189 1.74265 D5 -0.09368 0.00002 0.00000 -0.00040 -0.00040 -0.09408 D6 -2.81070 0.00002 0.00000 0.00202 0.00201 -2.80869 D7 -0.00410 0.00002 0.00000 0.00160 0.00160 -0.00249 D8 2.89102 -0.00002 0.00000 0.00093 0.00093 2.89195 D9 -2.89778 0.00004 0.00000 0.00111 0.00111 -2.89666 D10 -0.00266 0.00000 0.00000 0.00044 0.00044 -0.00222 D11 -3.03647 0.00007 0.00000 -0.00139 -0.00139 -3.03785 D12 1.00222 0.00003 0.00000 -0.00281 -0.00283 0.99940 D13 -1.00091 -0.00005 0.00000 -0.00016 -0.00011 -1.00101 D14 -0.92102 0.00001 0.00000 -0.00242 -0.00242 -0.92345 D15 3.11767 -0.00003 0.00000 -0.00385 -0.00386 3.11380 D16 1.11454 -0.00011 0.00000 -0.00119 -0.00114 1.11339 D17 1.12233 0.00002 0.00000 -0.00088 -0.00087 1.12146 D18 -1.12217 -0.00003 0.00000 -0.00230 -0.00231 -1.12448 D19 -3.12530 -0.00010 0.00000 0.00035 0.00041 -3.12489 D20 -0.53577 -0.00004 0.00000 -0.00907 -0.00907 -0.54484 D21 -2.71037 -0.00001 0.00000 -0.00943 -0.00943 -2.71979 D22 1.57354 -0.00002 0.00000 -0.00974 -0.00974 1.56380 D23 1.22623 -0.00008 0.00000 -0.00762 -0.00762 1.21861 D24 -0.94836 -0.00004 0.00000 -0.00798 -0.00798 -0.95634 D25 -2.94764 -0.00005 0.00000 -0.00829 -0.00829 -2.95594 D26 3.01770 -0.00003 0.00000 -0.00641 -0.00641 3.01129 D27 0.84310 0.00000 0.00000 -0.00678 -0.00677 0.83633 D28 -1.15618 -0.00001 0.00000 -0.00708 -0.00708 -1.16326 D29 1.15388 -0.00004 0.00000 -0.00064 -0.00065 1.15323 D30 -1.74027 0.00001 0.00000 0.00002 0.00001 -1.74026 D31 2.98952 -0.00005 0.00000 -0.00168 -0.00169 2.98784 D32 0.09537 -0.00001 0.00000 -0.00103 -0.00103 0.09434 D33 -0.58445 -0.00005 0.00000 0.00239 0.00240 -0.58205 D34 2.80458 0.00000 0.00000 0.00305 0.00306 2.80764 D35 -0.98902 -0.00003 0.00000 -0.00425 -0.00424 -0.99326 D36 3.04859 -0.00007 0.00000 -0.00514 -0.00515 3.04345 D37 1.01241 0.00003 0.00000 -0.00664 -0.00669 1.00572 D38 -3.10427 0.00001 0.00000 -0.00319 -0.00317 -3.10744 D39 0.93334 -0.00003 0.00000 -0.00408 -0.00408 0.92926 D40 -1.10284 0.00007 0.00000 -0.00558 -0.00563 -1.10846 D41 1.13296 0.00002 0.00000 -0.00318 -0.00317 1.12979 D42 -1.11262 -0.00002 0.00000 -0.00407 -0.00408 -1.11669 D43 3.13439 0.00008 0.00000 -0.00556 -0.00562 3.12877 D44 2.74303 -0.00001 0.00000 -0.01061 -0.01061 2.73242 D45 -1.53986 -0.00001 0.00000 -0.01106 -0.01106 -1.55092 D46 0.56731 0.00002 0.00000 -0.00988 -0.00988 0.55743 D47 0.97326 0.00004 0.00000 -0.00660 -0.00660 0.96666 D48 2.97355 0.00004 0.00000 -0.00705 -0.00705 2.96651 D49 -1.20247 0.00008 0.00000 -0.00587 -0.00587 -1.20834 D50 -0.81830 -0.00001 0.00000 -0.00680 -0.00680 -0.82511 D51 1.18199 -0.00001 0.00000 -0.00725 -0.00725 1.17474 D52 -2.99403 0.00002 0.00000 -0.00607 -0.00607 -3.00010 D53 -0.00781 0.00000 0.00000 0.00417 0.00417 -0.00364 D54 1.76869 0.00003 0.00000 0.00174 0.00174 1.77043 D55 -1.92985 0.00002 0.00000 0.00817 0.00815 -1.92170 D56 -1.77413 -0.00004 0.00000 0.00059 0.00059 -1.77354 D57 0.00237 -0.00001 0.00000 -0.00184 -0.00184 0.00053 D58 2.58702 -0.00002 0.00000 0.00459 0.00457 2.59158 D59 1.92057 -0.00008 0.00000 -0.00148 -0.00145 1.91912 D60 -2.58612 -0.00005 0.00000 -0.00390 -0.00388 -2.59000 D61 -0.00147 -0.00007 0.00000 0.00252 0.00252 0.00105 D62 2.12120 0.00025 0.00000 0.02278 0.02275 2.14395 D63 -2.51150 0.00016 0.00000 0.02221 0.02221 -2.48929 D64 0.14452 0.00024 0.00000 0.02385 0.02382 0.16835 D65 -2.11851 -0.00023 0.00000 -0.02520 -0.02518 -2.14369 D66 -0.14215 -0.00015 0.00000 -0.02785 -0.02782 -0.16998 D67 2.50996 -0.00012 0.00000 -0.02223 -0.02223 2.48774 D68 -0.02077 0.00002 0.00000 0.01228 0.01228 -0.00849 D69 2.14571 -0.00001 0.00000 0.01301 0.01301 2.15871 D70 -2.11944 -0.00001 0.00000 0.01337 0.01338 -2.10607 D71 -2.18966 0.00005 0.00000 0.01354 0.01354 -2.17612 D72 -0.02318 0.00002 0.00000 0.01426 0.01426 -0.00891 D73 1.99486 0.00002 0.00000 0.01463 0.01463 2.00949 D74 2.07447 0.00005 0.00000 0.01396 0.01395 2.08843 D75 -2.04224 0.00002 0.00000 0.01469 0.01468 -2.02755 D76 -0.02420 0.00002 0.00000 0.01505 0.01505 -0.00915 D77 -0.23097 -0.00027 0.00000 -0.04093 -0.04091 -0.27188 D78 1.85149 0.00008 0.00000 -0.03813 -0.03817 1.81332 D79 -2.31004 0.00001 0.00000 -0.03771 -0.03767 -2.34771 D80 0.23007 0.00022 0.00000 0.04243 0.04241 0.27248 D81 -1.85233 -0.00012 0.00000 0.03971 0.03974 -1.81259 D82 2.30935 -0.00007 0.00000 0.03928 0.03924 2.34859 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.073480 0.001800 NO RMS Displacement 0.011126 0.001200 NO Predicted change in Energy=-2.351371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.892535 -0.714563 1.473292 2 6 0 1.153115 -1.357692 0.276931 3 6 0 1.118591 1.374607 0.309910 4 6 0 0.873166 0.696635 1.490032 5 1 0 0.484526 -1.270194 2.313894 6 1 0 0.448435 1.220622 2.342568 7 6 0 -0.749046 -0.693078 -0.834266 8 1 0 -0.459864 -1.336495 -1.653787 9 6 0 -0.764262 0.690262 -0.820942 10 1 0 -0.489743 1.355035 -1.628482 11 1 0 0.964162 2.452044 0.278171 12 1 0 1.027674 -2.437916 0.220175 13 6 0 2.078122 0.811640 -0.717864 14 1 0 1.848984 1.217301 -1.712432 15 1 0 3.085925 1.178742 -0.479512 16 6 0 2.092924 -0.745769 -0.741343 17 1 0 1.862349 -1.125939 -1.745690 18 1 0 3.109663 -1.100429 -0.523138 19 8 0 -1.762849 -1.165336 -0.004772 20 8 0 -1.786865 1.124494 0.018113 21 6 0 -2.546556 -0.031973 0.341734 22 1 0 -3.488181 -0.036253 -0.235089 23 1 0 -2.755031 -0.044641 1.415575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383039 0.000000 3 C 2.401914 2.732716 0.000000 4 C 1.411429 2.402133 1.382956 0.000000 5 H 1.087110 2.145667 3.378308 2.167534 0.000000 6 H 2.167442 3.378037 2.145814 1.087096 2.491243 7 C 2.831974 2.301018 3.012064 3.156776 3.430112 8 H 3.463295 2.515913 3.701041 3.974190 4.079063 9 C 3.159434 3.012602 2.300498 2.832281 3.902570 10 H 3.976799 3.699792 2.518826 3.466431 4.835633 11 H 3.385387 3.814419 1.088910 2.135029 4.269576 12 H 2.135068 1.088964 3.814663 3.385531 2.458097 13 C 2.921657 2.559542 1.514580 2.517926 4.008135 14 H 3.846522 3.327519 2.155942 3.388080 4.925513 15 H 3.494139 3.277416 2.128838 3.001305 4.535161 16 C 2.519230 1.514785 2.559385 2.923589 3.492340 17 H 3.386977 2.155856 3.321355 3.843195 4.289455 18 H 3.008369 2.129408 3.283922 3.504884 3.868969 19 O 3.072285 2.935848 3.853964 3.556677 3.230774 20 O 3.560739 3.856386 2.930764 3.070078 4.020492 21 C 3.684250 3.930558 3.925912 3.680211 3.822310 22 H 4.750721 4.852833 4.848702 4.747054 4.878762 23 H 3.709025 4.277173 4.271031 3.703896 3.578223 6 7 8 9 10 6 H 0.000000 7 C 3.897240 0.000000 8 H 4.830602 1.081308 0.000000 9 C 3.429244 1.383487 2.212246 0.000000 10 H 4.082583 2.211963 2.691815 1.081390 0.000000 11 H 2.458477 3.750252 4.484790 2.701736 2.636777 12 H 4.269072 2.704264 2.633939 3.752394 4.484035 13 C 3.491331 3.204778 3.454246 2.846842 2.778207 14 H 4.290055 3.342226 3.443268 2.810975 2.344283 15 H 3.862931 4.282121 4.503106 3.896040 3.759869 16 C 4.010180 2.843977 2.774570 3.198755 3.445368 17 H 4.921316 2.799543 2.333550 3.324580 3.420717 18 H 4.547712 3.892605 3.751749 4.278149 4.495199 19 O 4.011556 1.392439 2.108629 2.259768 3.257223 20 O 3.226283 2.259909 3.257707 1.392224 2.108779 21 C 3.813437 2.247460 3.168306 2.247223 3.167968 22 H 4.870421 2.879808 3.588041 2.879372 3.587180 23 H 3.566848 3.083217 4.044460 3.083058 4.044367 11 12 13 14 15 11 H 0.000000 12 H 4.890717 0.000000 13 C 2.218990 3.541607 0.000000 14 H 2.503997 4.215464 1.098285 0.000000 15 H 2.587906 4.219737 1.098746 1.746884 0.000000 16 C 3.541119 2.218702 1.557656 2.203670 2.181364 17 H 4.207697 2.506510 2.203905 2.343514 2.900328 18 H 4.226741 2.583809 2.181285 2.894064 2.279712 19 O 4.538952 3.075237 4.378356 4.651709 5.406542 20 O 3.065644 4.544583 3.946856 4.027753 4.898434 21 C 4.301107 4.310274 4.818929 5.010095 5.819374 22 H 5.126249 5.134998 5.651171 5.677964 6.689905 23 H 4.621636 4.633098 5.352023 5.707352 6.261372 16 17 18 19 20 16 C 0.000000 17 H 1.098365 0.000000 18 H 1.098706 1.746733 0.000000 19 O 3.947855 4.021742 4.900438 0.000000 20 O 4.373491 4.635970 5.405481 2.290071 0.000000 21 C 4.817399 4.999254 5.820860 1.420836 1.421013 22 H 5.648756 5.665466 6.689320 2.074764 2.075072 23 H 5.352247 5.699385 6.266413 2.063436 2.063279 21 22 23 21 C 0.000000 22 H 1.104266 0.000000 23 H 1.093963 1.806176 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 -0.812117 0.707522 1.466781 2 6 0 -1.103276 1.366642 0.286278 3 6 0 -1.099254 -1.366070 0.289088 4 6 0 -0.808512 -0.703903 1.467889 5 1 0 -0.371124 1.249276 2.299749 6 1 0 -0.362886 -1.241953 2.300773 7 6 0 0.754685 0.693031 -0.892244 8 1 0 0.446961 1.348617 -1.695201 9 6 0 0.754352 -0.690455 -0.894121 10 1 0 0.446567 -1.343195 -1.699480 11 1 0 -0.958361 -2.444754 0.240969 12 1 0 -0.967250 2.445953 0.237023 13 6 0 -2.084511 -0.781130 -0.701401 14 1 0 -1.891902 -1.178372 -1.707050 15 1 0 -3.088370 -1.139525 -0.434824 16 6 0 -2.082079 0.776511 -0.707836 17 1 0 -1.879277 1.165094 -1.714950 18 1 0 -3.087182 1.140111 -0.453436 19 8 0 1.799807 1.144761 -0.090656 20 8 0 1.798113 -1.145308 -0.092895 21 6 0 2.581033 -0.001046 0.218517 22 1 0 3.503772 -0.000966 -0.388077 23 1 0 2.823778 -0.002519 1.285207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9513005 0.9996478 0.9281816 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1373305136 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000939 -0.000138 0.000319 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490578616 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076130 0.000054238 -0.000059022 2 6 -0.000017253 0.000094136 0.000034891 3 6 -0.000095075 -0.000032076 0.000034009 4 6 0.000099088 -0.000063768 -0.000013731 5 1 -0.000050746 0.000007789 -0.000022535 6 1 -0.000008072 0.000001829 0.000000659 7 6 -0.000144568 0.000095658 -0.000003655 8 1 -0.000109957 0.000014321 -0.000058988 9 6 0.000251989 -0.000161186 0.000043871 10 1 -0.000047122 0.000007324 0.000021481 11 1 0.000010957 0.000005041 -0.000002944 12 1 -0.000028660 0.000015705 -0.000009615 13 6 0.000004495 -0.000012184 -0.000031999 14 1 -0.000012208 -0.000000848 -0.000004497 15 1 0.000000714 -0.000007688 -0.000005494 16 6 0.000003701 -0.000010834 0.000067524 17 1 0.000005809 -0.000014109 -0.000001921 18 1 0.000006056 -0.000000521 -0.000005433 19 8 0.000263560 0.000036170 0.000153768 20 8 -0.000120568 -0.000112373 0.000115332 21 6 -0.000100992 0.000093983 -0.000134886 22 1 -0.000018484 0.000004741 -0.000035535 23 1 0.000031205 -0.000015348 -0.000081279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263560 RMS 0.000074250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129205 RMS 0.000033757 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03994 0.00086 0.00117 0.00302 0.00456 Eigenvalues --- 0.01397 0.01433 0.01623 0.01681 0.02271 Eigenvalues --- 0.02408 0.02496 0.02737 0.02983 0.03267 Eigenvalues --- 0.03683 0.04066 0.04270 0.04556 0.04614 Eigenvalues --- 0.04727 0.05395 0.05714 0.06212 0.07091 Eigenvalues --- 0.07270 0.08310 0.08461 0.08506 0.08906 Eigenvalues --- 0.09889 0.10259 0.10493 0.11509 0.11727 Eigenvalues --- 0.11770 0.13018 0.15044 0.18150 0.18451 Eigenvalues --- 0.24415 0.24770 0.25952 0.27008 0.28160 Eigenvalues --- 0.31781 0.32019 0.32162 0.32455 0.32610 Eigenvalues --- 0.33235 0.33567 0.34165 0.34753 0.35189 Eigenvalues --- 0.35381 0.35495 0.35568 0.35950 0.36184 Eigenvalues --- 0.37102 0.40908 0.45250 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.59679 -0.59027 0.15195 -0.14638 -0.13050 R13 D63 D33 D3 D6 1 0.12543 0.12373 -0.11126 0.10676 0.10515 RFO step: Lambda0=1.218038552D-08 Lambda=-2.23558802D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01227887 RMS(Int)= 0.00018563 Iteration 2 RMS(Cart)= 0.00022360 RMS(Int)= 0.00005553 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61357 -0.00008 0.00000 -0.00066 -0.00066 2.61290 R2 2.66722 -0.00010 0.00000 -0.00009 -0.00010 2.66711 R3 2.05434 0.00000 0.00000 -0.00012 -0.00012 2.05422 R4 4.34829 0.00000 0.00000 0.00051 0.00050 4.34880 R5 2.05784 -0.00001 0.00000 -0.00007 -0.00007 2.05777 R6 2.86253 -0.00005 0.00000 -0.00045 -0.00043 2.86209 R7 2.61341 -0.00005 0.00000 -0.00040 -0.00041 2.61300 R8 4.34731 -0.00001 0.00000 -0.00191 -0.00192 4.34540 R9 2.05774 0.00000 0.00000 0.00003 0.00003 2.05778 R10 2.86214 0.00001 0.00000 0.00016 0.00018 2.86232 R11 2.05431 0.00001 0.00000 -0.00008 -0.00008 2.05423 R12 2.04338 0.00001 0.00000 0.00026 0.00026 2.04364 R13 2.61441 -0.00013 0.00000 0.00055 0.00054 2.61496 R14 2.63133 -0.00012 0.00000 0.00097 0.00096 2.63229 R15 2.04353 -0.00002 0.00000 0.00003 0.00003 2.04356 R16 2.63092 0.00008 0.00000 0.00201 0.00202 2.63295 R17 2.07546 0.00001 0.00000 0.00003 0.00003 2.07549 R18 2.07633 0.00000 0.00000 -0.00005 -0.00005 2.07628 R19 2.94354 -0.00003 0.00000 0.00000 0.00003 2.94357 R20 2.07561 0.00000 0.00000 -0.00005 -0.00005 2.07556 R21 2.07625 0.00001 0.00000 0.00004 0.00004 2.07629 R22 2.68499 -0.00001 0.00000 -0.00065 -0.00066 2.68433 R23 2.68532 -0.00013 0.00000 -0.00159 -0.00159 2.68373 R24 2.08676 0.00004 0.00000 0.00078 0.00078 2.08754 R25 2.06729 -0.00009 0.00000 -0.00103 -0.00103 2.06626 A1 2.06892 0.00002 0.00000 0.00007 0.00008 2.06900 A2 2.09661 -0.00001 0.00000 -0.00002 -0.00003 2.09658 A3 2.09059 -0.00001 0.00000 -0.00037 -0.00038 2.09021 A4 1.69882 0.00001 0.00000 -0.00127 -0.00126 1.69756 A5 2.07677 0.00000 0.00000 0.00017 0.00016 2.07693 A6 2.10660 0.00001 0.00000 0.00001 0.00001 2.10661 A7 1.73769 -0.00003 0.00000 -0.00081 -0.00080 1.73689 A8 1.64243 0.00001 0.00000 0.00124 0.00122 1.64366 A9 2.02323 -0.00001 0.00000 0.00018 0.00019 2.02342 A10 1.69954 0.00001 0.00000 -0.00068 -0.00067 1.69888 A11 2.07690 0.00000 0.00000 0.00012 0.00011 2.07701 A12 2.10513 0.00000 0.00000 0.00065 0.00064 2.10578 A13 1.73548 0.00001 0.00000 0.00058 0.00059 1.73607 A14 1.64524 -0.00001 0.00000 -0.00067 -0.00069 1.64455 A15 2.02400 0.00000 0.00000 -0.00044 -0.00043 2.02358 A16 2.06871 -0.00001 0.00000 0.00015 0.00016 2.06887 A17 2.09046 0.00000 0.00000 -0.00023 -0.00023 2.09023 A18 2.09700 0.00000 0.00000 -0.00027 -0.00027 2.09673 A19 1.54385 0.00004 0.00000 0.00214 0.00214 1.54598 A20 1.86842 -0.00004 0.00000 -0.00043 -0.00042 1.86799 A21 1.78875 -0.00002 0.00000 -0.00488 -0.00482 1.78393 A22 2.22083 0.00001 0.00000 -0.00004 -0.00002 2.22081 A23 2.03129 -0.00003 0.00000 0.00273 0.00279 2.03408 A24 1.90221 0.00003 0.00000 -0.00114 -0.00125 1.90096 A25 1.86834 0.00003 0.00000 0.00038 0.00038 1.86872 A26 1.54724 -0.00002 0.00000 -0.00060 -0.00061 1.54662 A27 1.78455 0.00005 0.00000 -0.00123 -0.00116 1.78338 A28 2.22017 0.00002 0.00000 0.00057 0.00059 2.22076 A29 1.90260 -0.00004 0.00000 -0.00163 -0.00172 1.90088 A30 2.03172 -0.00002 0.00000 0.00194 0.00198 2.03371 A31 1.92308 0.00001 0.00000 -0.00023 -0.00023 1.92284 A32 1.88567 0.00001 0.00000 0.00011 0.00011 1.88578 A33 1.96914 -0.00002 0.00000 0.00001 0.00000 1.96913 A34 1.83838 0.00000 0.00000 0.00001 0.00001 1.83839 A35 1.93653 0.00001 0.00000 0.00009 0.00010 1.93662 A36 1.90563 0.00000 0.00000 0.00002 0.00002 1.90565 A37 1.96912 -0.00001 0.00000 0.00002 0.00002 1.96914 A38 1.92263 -0.00001 0.00000 -0.00009 -0.00009 1.92254 A39 1.88624 0.00001 0.00000 -0.00008 -0.00008 1.88616 A40 1.93677 0.00000 0.00000 -0.00002 -0.00001 1.93675 A41 1.90556 0.00001 0.00000 0.00011 0.00011 1.90567 A42 1.83811 -0.00001 0.00000 0.00006 0.00006 1.83817 A43 1.85078 0.00001 0.00000 -0.00506 -0.00546 1.84532 A44 1.85053 0.00000 0.00000 -0.00467 -0.00503 1.84550 A45 1.87418 -0.00003 0.00000 -0.00224 -0.00255 1.87163 A46 1.91756 0.00003 0.00000 0.00054 0.00061 1.91818 A47 1.91268 -0.00003 0.00000 -0.00087 -0.00079 1.91189 A48 1.91778 0.00004 0.00000 0.00022 0.00030 1.91808 A49 1.91225 -0.00003 0.00000 0.00012 0.00020 1.91245 A50 1.92859 0.00002 0.00000 0.00210 0.00210 1.93068 D1 -1.15064 -0.00002 0.00000 -0.00154 -0.00152 -1.15216 D2 -2.98737 0.00001 0.00000 0.00014 0.00015 -2.98722 D3 0.58121 0.00001 0.00000 -0.00085 -0.00085 0.58035 D4 1.74265 -0.00003 0.00000 -0.00307 -0.00306 1.73959 D5 -0.09408 -0.00001 0.00000 -0.00139 -0.00139 -0.09547 D6 -2.80869 -0.00001 0.00000 -0.00239 -0.00239 -2.81108 D7 -0.00249 0.00002 0.00000 0.00194 0.00194 -0.00055 D8 2.89195 -0.00001 0.00000 0.00038 0.00037 2.89233 D9 -2.89666 0.00004 0.00000 0.00342 0.00342 -2.89324 D10 -0.00222 0.00001 0.00000 0.00186 0.00186 -0.00036 D11 -3.03785 0.00000 0.00000 0.00023 0.00023 -3.03762 D12 0.99940 -0.00001 0.00000 -0.00044 -0.00045 0.99894 D13 -1.00101 -0.00003 0.00000 0.00314 0.00320 -0.99781 D14 -0.92345 0.00000 0.00000 -0.00015 -0.00015 -0.92360 D15 3.11380 -0.00001 0.00000 -0.00081 -0.00083 3.11297 D16 1.11339 -0.00003 0.00000 0.00277 0.00282 1.11621 D17 1.12146 -0.00001 0.00000 0.00018 0.00019 1.12165 D18 -1.12448 -0.00003 0.00000 -0.00048 -0.00049 -1.12497 D19 -3.12489 -0.00004 0.00000 0.00309 0.00316 -3.12173 D20 -0.54484 -0.00002 0.00000 -0.00290 -0.00290 -0.54774 D21 -2.71979 -0.00002 0.00000 -0.00283 -0.00283 -2.72262 D22 1.56380 -0.00001 0.00000 -0.00281 -0.00281 1.56099 D23 1.21861 0.00000 0.00000 -0.00363 -0.00363 1.21499 D24 -0.95634 0.00001 0.00000 -0.00356 -0.00355 -0.95990 D25 -2.95594 0.00002 0.00000 -0.00354 -0.00354 -2.95947 D26 3.01129 -0.00002 0.00000 -0.00387 -0.00387 3.00742 D27 0.83633 -0.00001 0.00000 -0.00379 -0.00379 0.83254 D28 -1.16326 -0.00001 0.00000 -0.00377 -0.00377 -1.16704 D29 1.15323 -0.00003 0.00000 -0.00028 -0.00029 1.15294 D30 -1.74026 0.00000 0.00000 0.00128 0.00127 -1.73899 D31 2.98784 -0.00002 0.00000 0.00003 0.00003 2.98786 D32 0.09434 0.00001 0.00000 0.00159 0.00159 0.09593 D33 -0.58205 -0.00003 0.00000 0.00079 0.00079 -0.58126 D34 2.80764 0.00000 0.00000 0.00236 0.00236 2.81000 D35 -0.99326 0.00001 0.00000 -0.00109 -0.00108 -0.99433 D36 3.04345 -0.00001 0.00000 -0.00155 -0.00156 3.04189 D37 1.00572 0.00000 0.00000 -0.00330 -0.00336 1.00237 D38 -3.10744 0.00000 0.00000 -0.00118 -0.00116 -3.10860 D39 0.92926 -0.00002 0.00000 -0.00164 -0.00164 0.92762 D40 -1.10846 0.00000 0.00000 -0.00339 -0.00344 -1.11190 D41 1.12979 0.00001 0.00000 -0.00067 -0.00067 1.12912 D42 -1.11669 -0.00002 0.00000 -0.00113 -0.00115 -1.11784 D43 3.12877 0.00000 0.00000 -0.00288 -0.00295 3.12582 D44 2.73242 0.00000 0.00000 -0.00458 -0.00458 2.72785 D45 -1.55092 0.00001 0.00000 -0.00463 -0.00463 -1.55554 D46 0.55743 0.00000 0.00000 -0.00452 -0.00452 0.55290 D47 0.96666 0.00000 0.00000 -0.00348 -0.00349 0.96317 D48 2.96651 0.00001 0.00000 -0.00354 -0.00354 2.96297 D49 -1.20834 0.00000 0.00000 -0.00343 -0.00343 -1.21177 D50 -0.82511 -0.00001 0.00000 -0.00371 -0.00371 -0.82882 D51 1.17474 0.00000 0.00000 -0.00376 -0.00376 1.17097 D52 -3.00010 -0.00001 0.00000 -0.00366 -0.00366 -3.00376 D53 -0.00364 0.00000 0.00000 0.00105 0.00105 -0.00259 D54 1.77043 0.00002 0.00000 0.00082 0.00082 1.77125 D55 -1.92170 -0.00005 0.00000 0.00301 0.00298 -1.91873 D56 -1.77354 -0.00002 0.00000 -0.00145 -0.00145 -1.77499 D57 0.00053 0.00000 0.00000 -0.00168 -0.00168 -0.00114 D58 2.59158 -0.00007 0.00000 0.00052 0.00048 2.59207 D59 1.91912 -0.00002 0.00000 -0.00529 -0.00525 1.91386 D60 -2.59000 0.00000 0.00000 -0.00552 -0.00548 -2.59548 D61 0.00105 -0.00007 0.00000 -0.00332 -0.00332 -0.00227 D62 2.14395 0.00007 0.00000 0.02702 0.02697 2.17093 D63 -2.48929 0.00009 0.00000 0.02768 0.02766 -2.46164 D64 0.16835 0.00010 0.00000 0.03023 0.03018 0.19853 D65 -2.14369 -0.00005 0.00000 -0.02429 -0.02425 -2.16793 D66 -0.16998 0.00000 0.00000 -0.02507 -0.02502 -0.19500 D67 2.48774 -0.00005 0.00000 -0.02346 -0.02345 2.46428 D68 -0.00849 0.00002 0.00000 0.00510 0.00510 -0.00339 D69 2.15871 0.00000 0.00000 0.00498 0.00498 2.16370 D70 -2.10607 0.00000 0.00000 0.00511 0.00511 -2.10096 D71 -2.17612 0.00002 0.00000 0.00534 0.00533 -2.17079 D72 -0.00891 0.00000 0.00000 0.00522 0.00522 -0.00370 D73 2.00949 0.00000 0.00000 0.00535 0.00535 2.01484 D74 2.08843 0.00001 0.00000 0.00526 0.00526 2.09368 D75 -2.02755 0.00000 0.00000 0.00514 0.00514 -2.02241 D76 -0.00915 0.00000 0.00000 0.00527 0.00527 -0.00388 D77 -0.27188 -0.00010 0.00000 -0.04587 -0.04587 -0.31775 D78 1.81332 -0.00005 0.00000 -0.04663 -0.04668 1.76665 D79 -2.34771 -0.00004 0.00000 -0.04424 -0.04419 -2.39190 D80 0.27248 0.00005 0.00000 0.04391 0.04391 0.31639 D81 -1.81259 0.00002 0.00000 0.04447 0.04452 -1.76807 D82 2.34859 -0.00001 0.00000 0.04164 0.04160 2.39018 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.085103 0.001800 NO RMS Displacement 0.012308 0.001200 NO Predicted change in Energy=-1.135776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900449 -0.714839 1.474689 2 6 0 1.156875 -1.357830 0.277760 3 6 0 1.122990 1.374433 0.311056 4 6 0 0.882595 0.696320 1.491877 5 1 0 0.492933 -1.269908 2.315821 6 1 0 0.461123 1.220268 2.345997 7 6 0 -0.750472 -0.692257 -0.824488 8 1 0 -0.467139 -1.334927 -1.646816 9 6 0 -0.765203 0.691359 -0.809554 10 1 0 -0.494872 1.357454 -1.617439 11 1 0 0.969524 2.452056 0.280386 12 1 0 1.030053 -2.437850 0.220937 13 6 0 2.076137 0.811181 -0.722623 14 1 0 1.838946 1.214739 -1.716177 15 1 0 3.085002 1.180438 -0.492343 16 6 0 2.093423 -0.746256 -0.743383 17 1 0 1.861266 -1.128555 -1.746528 18 1 0 3.111168 -1.098999 -0.526661 19 8 0 -1.756227 -1.163683 0.016058 20 8 0 -1.782774 1.123014 0.038677 21 6 0 -2.554075 -0.032281 0.334094 22 1 0 -3.473884 -0.036792 -0.277659 23 1 0 -2.800065 -0.045979 1.399396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382689 0.000000 3 C 2.401795 2.732676 0.000000 4 C 1.411376 2.401841 1.382738 0.000000 5 H 1.087049 2.145284 3.377661 2.167204 0.000000 6 H 2.167216 3.377612 2.145418 1.087051 2.490561 7 C 2.830594 2.301284 3.011731 3.156042 3.426555 8 H 3.463899 2.518320 3.701676 3.974813 4.077801 9 C 3.157460 3.012609 2.299484 2.830521 3.898390 10 H 3.975245 3.700380 2.517312 3.464442 4.832114 11 H 3.385315 3.814491 1.088928 2.134919 4.268858 12 H 2.134820 1.088924 3.814480 3.385270 2.457870 13 C 2.922184 2.559379 1.514673 2.518283 4.008692 14 H 3.845214 3.325525 2.155869 3.387474 4.923640 15 H 3.497650 3.279259 2.128985 3.003680 4.539691 16 C 2.518733 1.514555 2.559474 2.922930 3.492064 17 H 3.386823 2.155569 3.323199 3.843857 4.288939 18 H 3.006702 2.129166 3.282147 3.502029 3.868342 19 O 3.063820 2.931269 3.849538 3.549794 3.218527 20 O 3.555210 3.853996 2.929311 3.065623 4.011272 21 C 3.701429 3.940990 3.937026 3.698921 3.839690 22 H 4.760804 4.847428 4.844521 4.758951 4.897178 23 H 3.761230 4.316989 4.311892 3.757865 3.630658 6 7 8 9 10 6 H 0.000000 7 C 3.895855 0.000000 8 H 4.830450 1.081446 0.000000 9 C 3.426532 1.383775 2.212620 0.000000 10 H 4.079408 2.212559 2.692684 1.081406 0.000000 11 H 2.458154 3.750445 4.485461 2.701352 2.635214 12 H 4.268652 2.703752 2.635626 3.751907 4.484346 13 C 3.491712 3.203189 3.453718 2.845194 2.776544 14 H 4.289485 3.337189 3.438551 2.806686 2.340262 15 H 3.865553 4.281140 4.503063 3.894085 3.756684 16 C 4.009475 2.845563 2.778345 3.200447 3.448020 17 H 4.922005 2.803870 2.339659 3.329918 3.427578 18 H 4.544656 3.894407 3.756953 4.279214 4.497498 19 O 4.003558 1.392947 2.110976 2.259412 3.258137 20 O 3.219978 2.259627 3.257800 1.393295 2.111012 21 C 3.835107 2.242959 3.158512 2.243133 3.159139 22 H 4.893674 2.854055 3.549685 2.854832 3.551541 23 H 3.624194 3.092599 4.047634 3.092538 4.047818 11 12 13 14 15 11 H 0.000000 12 H 4.890643 0.000000 13 C 2.218804 3.541299 0.000000 14 H 2.504619 4.212852 1.098302 0.000000 15 H 2.586382 4.221800 1.098721 1.746883 0.000000 16 C 3.541251 2.218594 1.557672 2.203767 2.181376 17 H 4.210031 2.505212 2.203889 2.343596 2.898613 18 H 4.224685 2.585046 2.181394 2.896011 2.279846 19 O 4.535765 3.070641 4.374100 4.645729 5.402857 20 O 3.065929 4.541472 3.945632 4.025517 4.896991 21 C 4.311678 4.318049 4.823582 5.005727 5.826909 22 H 5.123442 5.128267 5.632032 5.644628 6.674333 23 H 4.658559 4.666864 5.386561 5.728580 6.302126 16 17 18 19 20 16 C 0.000000 17 H 1.098339 0.000000 18 H 1.098728 1.746770 0.000000 19 O 3.945985 4.024202 4.897986 0.000000 20 O 4.373864 4.640641 5.404408 2.286963 0.000000 21 C 4.823894 5.002604 5.828702 1.420486 1.420170 22 H 5.631620 5.640332 6.674818 2.075211 2.074867 23 H 5.387775 5.726851 6.305651 2.062156 2.062276 21 22 23 21 C 0.000000 22 H 1.104677 0.000000 23 H 1.093420 1.807382 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 -0.815827 0.709474 1.464755 2 6 0 -1.105296 1.366825 0.283262 3 6 0 -1.100970 -1.365839 0.289855 4 6 0 -0.813240 -0.701896 1.468141 5 1 0 -0.373935 1.251866 2.296751 6 1 0 -0.369071 -1.238684 2.302559 7 6 0 0.756149 0.691247 -0.889139 8 1 0 0.452438 1.344929 -1.695355 9 6 0 0.755849 -0.692528 -0.887644 10 1 0 0.450931 -1.347753 -1.692097 11 1 0 -0.960731 -2.444723 0.243935 12 1 0 -0.968353 2.445900 0.232271 13 6 0 -2.082101 -0.782212 -0.705632 14 1 0 -1.883142 -1.178655 -1.710379 15 1 0 -3.086694 -1.142671 -0.444769 16 6 0 -2.082599 0.775450 -0.711240 17 1 0 -1.880176 1.164927 -1.718057 18 1 0 -3.088422 1.137142 -0.456877 19 8 0 1.794944 1.143490 -0.078779 20 8 0 1.796576 -1.143472 -0.078442 21 6 0 2.590330 0.000421 0.201460 22 1 0 3.488947 0.000852 -0.441033 23 1 0 2.872294 0.001082 1.257899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545818 0.9991298 0.9273681 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1982275851 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000661 0.000250 -0.000158 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583941 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003506 0.000033452 0.000049347 2 6 -0.000027892 -0.000043985 -0.000071202 3 6 0.000004561 0.000024065 -0.000115979 4 6 -0.000019945 -0.000028675 0.000060323 5 1 0.000004360 -0.000001646 0.000008062 6 1 0.000005067 0.000001928 0.000009242 7 6 0.000166708 0.000208437 0.000048769 8 1 -0.000000869 -0.000029341 0.000026451 9 6 -0.000006040 -0.000202532 0.000127304 10 1 -0.000062619 0.000027449 -0.000023682 11 1 -0.000008582 -0.000001581 0.000009130 12 1 -0.000014972 -0.000006679 0.000003773 13 6 0.000014518 -0.000018785 0.000021261 14 1 -0.000002403 -0.000000419 0.000002272 15 1 0.000001477 0.000001288 -0.000007878 16 6 0.000022381 0.000027317 -0.000016589 17 1 0.000004339 0.000004922 0.000000780 18 1 -0.000001299 0.000003445 -0.000000594 19 8 -0.000205572 -0.000013231 -0.000118660 20 8 0.000015280 0.000112167 -0.000117325 21 6 0.000068633 -0.000099850 0.000071466 22 1 0.000028734 -0.000010368 0.000019084 23 1 0.000017645 0.000012622 0.000014642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208437 RMS 0.000063259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105965 RMS 0.000021546 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03994 0.00034 0.00182 0.00311 0.00464 Eigenvalues --- 0.01396 0.01433 0.01619 0.01682 0.02276 Eigenvalues --- 0.02402 0.02494 0.02734 0.02986 0.03254 Eigenvalues --- 0.03683 0.04065 0.04270 0.04556 0.04611 Eigenvalues --- 0.04726 0.05393 0.05683 0.06212 0.07089 Eigenvalues --- 0.07270 0.08310 0.08458 0.08503 0.08905 Eigenvalues --- 0.09884 0.10260 0.10480 0.11507 0.11726 Eigenvalues --- 0.11768 0.13009 0.15033 0.18149 0.18440 Eigenvalues --- 0.24402 0.24765 0.25819 0.26983 0.28044 Eigenvalues --- 0.31643 0.31948 0.32162 0.32458 0.32606 Eigenvalues --- 0.33235 0.33566 0.34158 0.34751 0.35187 Eigenvalues --- 0.35380 0.35493 0.35565 0.35946 0.36184 Eigenvalues --- 0.37095 0.40851 0.45244 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.59736 -0.58927 0.15237 -0.14634 -0.13208 R13 D63 D33 D3 D20 1 0.12532 0.12527 -0.11107 0.10694 -0.10590 RFO step: Lambda0=4.251684242D-08 Lambda=-6.33300472D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00626086 RMS(Int)= 0.00003635 Iteration 2 RMS(Cart)= 0.00004623 RMS(Int)= 0.00001010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61290 0.00006 0.00000 0.00009 0.00009 2.61299 R2 2.66711 -0.00001 0.00000 0.00020 0.00020 2.66731 R3 2.05422 0.00001 0.00000 0.00008 0.00008 2.05430 R4 4.34880 -0.00003 0.00000 -0.00202 -0.00202 4.34677 R5 2.05777 0.00001 0.00000 0.00000 0.00000 2.05777 R6 2.86209 0.00003 0.00000 0.00017 0.00017 2.86227 R7 2.61300 0.00007 0.00000 0.00001 0.00001 2.61300 R8 4.34540 0.00000 0.00000 0.00509 0.00509 4.35049 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R10 2.86232 0.00000 0.00000 -0.00010 -0.00010 2.86222 R11 2.05423 0.00001 0.00000 0.00007 0.00007 2.05430 R12 2.04364 0.00000 0.00000 -0.00008 -0.00008 2.04356 R13 2.61496 -0.00011 0.00000 -0.00135 -0.00136 2.61360 R14 2.63229 0.00006 0.00000 -0.00022 -0.00023 2.63206 R15 2.04356 0.00002 0.00000 0.00000 0.00000 2.04356 R16 2.63295 -0.00005 0.00000 -0.00101 -0.00100 2.63194 R17 2.07549 0.00000 0.00000 0.00009 0.00009 2.07558 R18 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R19 2.94357 -0.00002 0.00000 0.00002 0.00003 2.94360 R20 2.07556 0.00000 0.00000 -0.00009 -0.00009 2.07547 R21 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R22 2.68433 -0.00008 0.00000 0.00016 0.00016 2.68449 R23 2.68373 0.00004 0.00000 0.00069 0.00070 2.68443 R24 2.08754 -0.00003 0.00000 -0.00027 -0.00027 2.08726 R25 2.06626 0.00001 0.00000 0.00029 0.00029 2.06655 A1 2.06900 -0.00001 0.00000 -0.00017 -0.00017 2.06882 A2 2.09658 0.00001 0.00000 0.00024 0.00024 2.09682 A3 2.09021 0.00000 0.00000 -0.00002 -0.00002 2.09020 A4 1.69756 -0.00001 0.00000 0.00147 0.00147 1.69903 A5 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A6 2.10661 0.00000 0.00000 -0.00123 -0.00124 2.10537 A7 1.73689 0.00001 0.00000 -0.00125 -0.00125 1.73564 A8 1.64366 0.00000 0.00000 0.00145 0.00145 1.64510 A9 2.02342 0.00000 0.00000 0.00052 0.00053 2.02395 A10 1.69888 -0.00001 0.00000 -0.00090 -0.00089 1.69798 A11 2.07701 -0.00001 0.00000 -0.00003 -0.00003 2.07698 A12 2.10578 0.00000 0.00000 0.00092 0.00091 2.10669 A13 1.73607 0.00000 0.00000 0.00037 0.00038 1.73644 A14 1.64455 0.00001 0.00000 -0.00173 -0.00174 1.64281 A15 2.02358 0.00000 0.00000 0.00006 0.00007 2.02364 A16 2.06887 -0.00001 0.00000 0.00016 0.00016 2.06904 A17 2.09023 0.00000 0.00000 -0.00004 -0.00004 2.09019 A18 2.09673 0.00001 0.00000 -0.00020 -0.00020 2.09653 A19 1.54598 -0.00001 0.00000 0.00089 0.00089 1.54687 A20 1.86799 0.00003 0.00000 0.00091 0.00090 1.86890 A21 1.78393 0.00001 0.00000 0.00036 0.00037 1.78430 A22 2.22081 0.00001 0.00000 -0.00002 -0.00002 2.22079 A23 2.03408 -0.00002 0.00000 -0.00204 -0.00203 2.03205 A24 1.90096 0.00000 0.00000 0.00078 0.00076 1.90172 A25 1.86872 0.00000 0.00000 -0.00074 -0.00074 1.86798 A26 1.54662 0.00001 0.00000 -0.00140 -0.00140 1.54523 A27 1.78338 -0.00001 0.00000 0.00233 0.00235 1.78573 A28 2.22076 -0.00001 0.00000 0.00053 0.00054 2.22130 A29 1.90088 0.00004 0.00000 0.00091 0.00089 1.90177 A30 2.03371 -0.00004 0.00000 -0.00147 -0.00146 2.03225 A31 1.92284 0.00000 0.00000 -0.00043 -0.00043 1.92242 A32 1.88578 0.00000 0.00000 0.00062 0.00063 1.88641 A33 1.96913 0.00001 0.00000 0.00002 0.00001 1.96914 A34 1.83839 0.00000 0.00000 -0.00035 -0.00035 1.83804 A35 1.93662 -0.00001 0.00000 0.00011 0.00011 1.93674 A36 1.90565 0.00001 0.00000 0.00003 0.00003 1.90568 A37 1.96914 0.00000 0.00000 0.00006 0.00005 1.96918 A38 1.92254 0.00000 0.00000 0.00051 0.00052 1.92305 A39 1.88616 0.00000 0.00000 -0.00061 -0.00060 1.88556 A40 1.93675 -0.00001 0.00000 -0.00011 -0.00010 1.93665 A41 1.90567 0.00001 0.00000 -0.00011 -0.00011 1.90556 A42 1.83817 0.00000 0.00000 0.00025 0.00025 1.83841 A43 1.84532 -0.00001 0.00000 0.00229 0.00222 1.84754 A44 1.84550 -0.00003 0.00000 0.00203 0.00197 1.84747 A45 1.87163 0.00002 0.00000 0.00109 0.00104 1.87267 A46 1.91818 -0.00003 0.00000 -0.00012 -0.00010 1.91807 A47 1.91189 0.00002 0.00000 0.00024 0.00025 1.91214 A48 1.91808 -0.00002 0.00000 0.00010 0.00011 1.91819 A49 1.91245 0.00000 0.00000 -0.00042 -0.00040 1.91204 A50 1.93068 0.00001 0.00000 -0.00084 -0.00084 1.92984 D1 -1.15216 0.00001 0.00000 -0.00085 -0.00084 -1.15300 D2 -2.98722 0.00001 0.00000 -0.00026 -0.00026 -2.98748 D3 0.58035 0.00001 0.00000 0.00151 0.00151 0.58186 D4 1.73959 0.00001 0.00000 -0.00062 -0.00062 1.73897 D5 -0.09547 0.00000 0.00000 -0.00004 -0.00004 -0.09551 D6 -2.81108 0.00000 0.00000 0.00173 0.00173 -2.80935 D7 -0.00055 0.00000 0.00000 0.00156 0.00156 0.00100 D8 2.89233 0.00000 0.00000 0.00116 0.00116 2.89349 D9 -2.89324 0.00000 0.00000 0.00130 0.00130 -2.89194 D10 -0.00036 0.00000 0.00000 0.00091 0.00091 0.00054 D11 -3.03762 0.00001 0.00000 -0.00387 -0.00387 -3.04149 D12 0.99894 0.00000 0.00000 -0.00437 -0.00438 0.99457 D13 -0.99781 -0.00001 0.00000 -0.00573 -0.00572 -1.00354 D14 -0.92360 0.00001 0.00000 -0.00379 -0.00379 -0.92738 D15 3.11297 0.00000 0.00000 -0.00429 -0.00429 3.10868 D16 1.11621 -0.00002 0.00000 -0.00565 -0.00564 1.11058 D17 1.12165 0.00001 0.00000 -0.00313 -0.00313 1.11852 D18 -1.12497 0.00001 0.00000 -0.00364 -0.00364 -1.12860 D19 -3.12173 -0.00001 0.00000 -0.00500 -0.00498 -3.12671 D20 -0.54774 -0.00001 0.00000 -0.00735 -0.00735 -0.55509 D21 -2.72262 0.00000 0.00000 -0.00764 -0.00764 -2.73026 D22 1.56099 0.00000 0.00000 -0.00787 -0.00787 1.55312 D23 1.21499 -0.00002 0.00000 -0.00495 -0.00496 1.21003 D24 -0.95990 -0.00001 0.00000 -0.00525 -0.00525 -0.96514 D25 -2.95947 -0.00001 0.00000 -0.00547 -0.00548 -2.96495 D26 3.00742 -0.00001 0.00000 -0.00552 -0.00552 3.00189 D27 0.83254 0.00000 0.00000 -0.00582 -0.00582 0.82672 D28 -1.16704 0.00000 0.00000 -0.00604 -0.00605 -1.17308 D29 1.15294 0.00000 0.00000 -0.00140 -0.00141 1.15153 D30 -1.73899 0.00000 0.00000 -0.00103 -0.00104 -1.74002 D31 2.98786 0.00000 0.00000 -0.00152 -0.00152 2.98634 D32 0.09593 0.00000 0.00000 -0.00115 -0.00115 0.09479 D33 -0.58126 -0.00001 0.00000 0.00100 0.00100 -0.58026 D34 2.81000 -0.00001 0.00000 0.00137 0.00137 2.81137 D35 -0.99433 -0.00002 0.00000 -0.00408 -0.00407 -0.99841 D36 3.04189 -0.00001 0.00000 -0.00397 -0.00397 3.03793 D37 1.00237 0.00002 0.00000 -0.00233 -0.00234 1.00002 D38 -3.10860 -0.00001 0.00000 -0.00390 -0.00389 -3.11249 D39 0.92762 0.00000 0.00000 -0.00378 -0.00378 0.92384 D40 -1.11190 0.00003 0.00000 -0.00215 -0.00216 -1.11406 D41 1.12912 -0.00001 0.00000 -0.00363 -0.00363 1.12549 D42 -1.11784 -0.00001 0.00000 -0.00352 -0.00352 -1.12137 D43 3.12582 0.00003 0.00000 -0.00189 -0.00190 3.12392 D44 2.72785 0.00000 0.00000 -0.00703 -0.00703 2.72082 D45 -1.55554 0.00000 0.00000 -0.00733 -0.00733 -1.56287 D46 0.55290 0.00001 0.00000 -0.00685 -0.00685 0.54605 D47 0.96317 0.00001 0.00000 -0.00508 -0.00508 0.95810 D48 2.96297 0.00001 0.00000 -0.00537 -0.00537 2.95760 D49 -1.21177 0.00002 0.00000 -0.00490 -0.00490 -1.21667 D50 -0.82882 0.00000 0.00000 -0.00462 -0.00462 -0.83344 D51 1.17097 0.00000 0.00000 -0.00491 -0.00491 1.16606 D52 -3.00376 0.00001 0.00000 -0.00444 -0.00444 -3.00821 D53 -0.00259 0.00001 0.00000 0.00486 0.00486 0.00227 D54 1.77125 0.00002 0.00000 0.00262 0.00262 1.77387 D55 -1.91873 0.00000 0.00000 0.00212 0.00211 -1.91661 D56 -1.77499 0.00000 0.00000 0.00291 0.00291 -1.77207 D57 -0.00114 0.00001 0.00000 0.00067 0.00067 -0.00047 D58 2.59207 -0.00001 0.00000 0.00018 0.00017 2.59223 D59 1.91386 0.00004 0.00000 0.00605 0.00606 1.91992 D60 -2.59548 0.00005 0.00000 0.00381 0.00381 -2.59167 D61 -0.00227 0.00003 0.00000 0.00331 0.00331 0.00104 D62 2.17093 -0.00001 0.00000 -0.01241 -0.01242 2.15851 D63 -2.46164 -0.00003 0.00000 -0.01173 -0.01173 -2.47337 D64 0.19853 -0.00005 0.00000 -0.01389 -0.01390 0.18463 D65 -2.16793 0.00001 0.00000 0.00812 0.00813 -2.15980 D66 -0.19500 0.00002 0.00000 0.00872 0.00873 -0.18627 D67 2.46428 0.00001 0.00000 0.00889 0.00889 2.47317 D68 -0.00339 0.00000 0.00000 0.00930 0.00930 0.00591 D69 2.16370 -0.00001 0.00000 0.00993 0.00993 2.17363 D70 -2.10096 -0.00001 0.00000 0.01010 0.01011 -2.09085 D71 -2.17079 0.00001 0.00000 0.00977 0.00977 -2.16101 D72 -0.00370 0.00000 0.00000 0.01041 0.01041 0.00671 D73 2.01484 0.00000 0.00000 0.01058 0.01058 2.02542 D74 2.09368 0.00001 0.00000 0.01012 0.01012 2.10380 D75 -2.02241 0.00000 0.00000 0.01075 0.01075 -2.01166 D76 -0.00388 0.00000 0.00000 0.01092 0.01092 0.00704 D77 -0.31775 0.00006 0.00000 0.01944 0.01944 -0.29831 D78 1.76665 0.00003 0.00000 0.02014 0.02013 1.78678 D79 -2.39190 0.00004 0.00000 0.01918 0.01918 -2.37272 D80 0.31639 -0.00005 0.00000 -0.01747 -0.01747 0.29892 D81 -1.76807 -0.00001 0.00000 -0.01803 -0.01802 -1.78609 D82 2.39018 -0.00001 0.00000 -0.01678 -0.01679 2.37339 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.034712 0.001800 NO RMS Displacement 0.006261 0.001200 NO Predicted change in Energy=-3.158873D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895462 -0.714112 1.473948 2 6 0 1.152812 -1.357362 0.277303 3 6 0 1.124600 1.375072 0.311010 4 6 0 0.881519 0.697191 1.491418 5 1 0 0.484698 -1.268228 2.314181 6 1 0 0.460554 1.222111 2.345239 7 6 0 -0.749240 -0.689671 -0.830564 8 1 0 -0.463071 -1.329708 -1.653909 9 6 0 -0.765885 0.693161 -0.811972 10 1 0 -0.495195 1.362234 -1.617269 11 1 0 0.972736 2.452922 0.280260 12 1 0 1.023371 -2.437036 0.219837 13 6 0 2.075661 0.810059 -0.723550 14 1 0 1.834631 1.210333 -1.717561 15 1 0 3.084784 1.181548 -0.498054 16 6 0 2.095196 -0.747422 -0.739575 17 1 0 1.870729 -1.132872 -1.743212 18 1 0 3.111837 -1.098015 -0.514363 19 8 0 -1.758640 -1.165653 0.002814 20 8 0 -1.785243 1.122176 0.034577 21 6 0 -2.551378 -0.035200 0.336976 22 1 0 -3.480468 -0.037779 -0.260330 23 1 0 -2.781697 -0.052648 1.405877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382736 0.000000 3 C 2.402003 2.732788 0.000000 4 C 1.411480 2.401846 1.382742 0.000000 5 H 1.087089 2.145505 3.377751 2.167320 0.000000 6 H 2.167314 3.377760 2.145331 1.087089 2.490649 7 C 2.831328 2.300214 3.012911 3.158222 3.427353 8 H 3.465265 2.518218 3.701006 3.976095 4.080169 9 C 3.156884 3.012069 2.302178 2.831883 3.896644 10 H 3.975017 3.701559 2.518365 3.464327 4.830716 11 H 3.385405 3.814538 1.088930 2.134904 4.268720 12 H 2.134859 1.088923 3.814542 3.385324 2.458161 13 C 2.923177 2.559506 1.514619 2.518889 4.009769 14 H 3.843339 3.322261 2.155547 3.386633 4.921435 15 H 3.503634 3.283254 2.129403 3.007820 4.546483 16 C 2.517967 1.514648 2.559447 2.921858 3.491471 17 H 3.387717 2.155988 3.326608 3.845842 4.289737 18 H 3.002180 2.128797 3.278187 3.495746 3.864129 19 O 3.067960 2.930640 3.855300 3.557607 3.222655 20 O 3.553860 3.852168 2.933864 3.068325 4.007899 21 C 3.692470 3.933535 3.937304 3.695121 3.827200 22 H 4.755408 4.847436 4.850695 4.757703 4.885146 23 H 3.736798 4.296081 4.300729 3.740150 3.601664 6 7 8 9 10 6 H 0.000000 7 C 3.899261 0.000000 8 H 4.833017 1.081405 0.000000 9 C 3.428108 1.383057 2.211912 0.000000 10 H 4.078549 2.212184 2.692383 1.081404 0.000000 11 H 2.457919 3.751669 4.484512 2.704169 2.635344 12 H 4.268894 2.701625 2.635642 3.750226 4.485026 13 C 3.492252 3.200110 3.448090 2.845323 2.777217 14 H 4.288889 3.327636 3.425681 2.801828 2.336926 15 H 3.869437 4.279225 4.497742 3.894190 3.755203 16 C 4.008390 2.846477 2.778451 3.204107 3.454146 17 H 4.924426 2.809553 2.343787 3.339661 3.440787 18 H 4.537577 3.895464 3.759284 4.281776 4.503322 19 O 4.014124 1.392827 2.109536 2.259342 3.257479 20 O 3.223779 2.259328 3.257432 1.392764 2.109608 21 C 3.832191 2.244813 3.162341 2.244678 3.162243 22 H 4.889578 2.865264 3.565926 2.864882 3.565554 23 H 3.608269 3.088422 4.045887 3.088459 4.045910 11 12 13 14 15 11 H 0.000000 12 H 4.890594 0.000000 13 C 2.218802 3.541316 0.000000 14 H 2.505630 4.208914 1.098350 0.000000 15 H 2.585134 4.225985 1.098719 1.746686 0.000000 16 C 3.541495 2.219027 1.557685 2.203895 2.181408 17 H 4.214114 2.504480 2.203789 2.343623 2.894977 18 H 4.220940 2.587223 2.181322 2.899553 2.279782 19 O 4.542188 3.066447 4.374117 4.638598 5.405458 20 O 3.072082 4.537689 3.946993 4.022592 4.899427 21 C 4.314319 4.308291 4.821688 5.000955 5.826155 22 H 5.130971 5.125579 5.639502 5.650804 6.681752 23 H 4.651952 4.644409 5.373327 5.715021 6.289975 16 17 18 19 20 16 C 0.000000 17 H 1.098292 0.000000 18 H 1.098724 1.746893 0.000000 19 O 3.946911 4.027654 4.898325 0.000000 20 O 4.376359 4.648861 5.404811 2.288204 0.000000 21 C 4.822538 5.008702 5.824634 1.420571 1.420538 22 H 5.641037 5.659813 6.681850 2.075099 2.075152 23 H 5.373059 5.720901 6.286004 2.062525 2.062425 21 22 23 21 C 0.000000 22 H 1.104531 0.000000 23 H 1.093573 1.806862 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 -0.812210 0.703972 1.467417 2 6 0 -1.100928 1.366109 0.288360 3 6 0 -1.104648 -1.366675 0.285672 4 6 0 -0.814758 -0.707505 1.466110 5 1 0 -0.367407 1.241988 2.300755 6 1 0 -0.372355 -1.248656 2.298695 7 6 0 0.755506 0.691164 -0.890234 8 1 0 0.450208 1.345436 -1.695317 9 6 0 0.756040 -0.691893 -0.890140 10 1 0 0.450984 -1.346947 -1.694677 11 1 0 -0.966913 -2.445714 0.235950 12 1 0 -0.960405 2.444873 0.240663 13 6 0 -2.082274 -0.776845 -0.709527 14 1 0 -1.878873 -1.166583 -1.716058 15 1 0 -3.087864 -1.139531 -0.455692 16 6 0 -2.083501 0.780832 -0.704695 17 1 0 -1.887474 1.177017 -1.710108 18 1 0 -3.087886 1.140206 -0.441530 19 8 0 1.797409 1.144174 -0.084514 20 8 0 1.797391 -1.144029 -0.083324 21 6 0 2.586975 0.000197 0.208617 22 1 0 3.495911 -0.000068 -0.418938 23 1 0 2.852467 0.000677 1.269472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533337 0.9990525 0.9274531 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1464224084 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001577 -0.000032 0.000415 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586107 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016434 0.000012548 0.000037929 2 6 0.000036801 -0.000022183 0.000007705 3 6 0.000012706 -0.000003824 0.000026586 4 6 -0.000013227 0.000004881 -0.000028045 5 1 0.000005864 0.000003117 -0.000003552 6 1 0.000010090 0.000000169 -0.000000156 7 6 -0.000013302 -0.000237322 -0.000066306 8 1 0.000031889 0.000013116 -0.000006924 9 6 -0.000044670 0.000290387 -0.000053658 10 1 0.000025410 -0.000024007 0.000007496 11 1 0.000009506 0.000000468 0.000002676 12 1 0.000012553 0.000001121 -0.000007707 13 6 -0.000015311 0.000006863 -0.000018227 14 1 0.000011253 -0.000002402 -0.000005270 15 1 -0.000002216 -0.000005603 0.000014396 16 6 -0.000009586 0.000004292 0.000004919 17 1 -0.000015960 0.000005557 -0.000000571 18 1 0.000001797 -0.000003060 -0.000011505 19 8 -0.000060939 -0.000004906 0.000056440 20 8 0.000017573 -0.000009111 0.000002847 21 6 0.000008120 -0.000035678 0.000038158 22 1 0.000027576 0.000007519 -0.000014507 23 1 -0.000019492 -0.000001943 0.000017276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290387 RMS 0.000049947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187923 RMS 0.000019979 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03992 0.00052 0.00201 0.00310 0.00465 Eigenvalues --- 0.01396 0.01433 0.01618 0.01683 0.02277 Eigenvalues --- 0.02401 0.02494 0.02734 0.02988 0.03252 Eigenvalues --- 0.03683 0.04065 0.04269 0.04556 0.04611 Eigenvalues --- 0.04726 0.05393 0.05686 0.06213 0.07089 Eigenvalues --- 0.07270 0.08310 0.08457 0.08503 0.08908 Eigenvalues --- 0.09893 0.10260 0.10488 0.11508 0.11726 Eigenvalues --- 0.11768 0.13012 0.15038 0.18157 0.18443 Eigenvalues --- 0.24408 0.24766 0.25874 0.26994 0.28093 Eigenvalues --- 0.31706 0.31986 0.32162 0.32461 0.32610 Eigenvalues --- 0.33235 0.33566 0.34161 0.34753 0.35188 Eigenvalues --- 0.35381 0.35493 0.35567 0.35948 0.36184 Eigenvalues --- 0.37099 0.40877 0.45255 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.59748 -0.58900 0.15250 -0.14640 -0.13233 D63 R13 D33 D3 D20 1 0.12560 0.12533 -0.11112 0.10690 -0.10585 RFO step: Lambda0=2.085717397D-10 Lambda=-9.52932540D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00253556 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61299 0.00003 0.00000 0.00009 0.00009 2.61308 R2 2.66731 0.00001 0.00000 -0.00009 -0.00009 2.66722 R3 2.05430 -0.00001 0.00000 -0.00002 -0.00002 2.05428 R4 4.34677 0.00001 0.00000 0.00156 0.00156 4.34834 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R6 2.86227 0.00000 0.00000 -0.00003 -0.00003 2.86224 R7 2.61300 -0.00001 0.00000 0.00007 0.00007 2.61307 R8 4.35049 0.00001 0.00000 -0.00234 -0.00234 4.34814 R9 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R11 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05428 R12 2.04356 0.00001 0.00000 -0.00001 -0.00001 2.04355 R13 2.61360 0.00019 0.00000 0.00070 0.00069 2.61429 R14 2.63206 0.00006 0.00000 0.00007 0.00007 2.63213 R15 2.04356 -0.00001 0.00000 0.00000 0.00000 2.04356 R16 2.63194 -0.00001 0.00000 0.00016 0.00016 2.63210 R17 2.07558 0.00000 0.00000 -0.00006 -0.00006 2.07552 R18 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R19 2.94360 0.00001 0.00000 -0.00005 -0.00005 2.94354 R20 2.07547 0.00000 0.00000 0.00006 0.00006 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68449 0.00000 0.00000 -0.00010 -0.00010 2.68439 R23 2.68443 0.00005 0.00000 -0.00001 -0.00001 2.68442 R24 2.08726 -0.00001 0.00000 -0.00002 -0.00002 2.08724 R25 2.06655 0.00002 0.00000 0.00001 0.00001 2.06656 A1 2.06882 -0.00001 0.00000 0.00011 0.00011 2.06893 A2 2.09682 0.00000 0.00000 -0.00016 -0.00015 2.09667 A3 2.09020 0.00000 0.00000 0.00006 0.00006 2.09026 A4 1.69903 0.00001 0.00000 -0.00053 -0.00053 1.69850 A5 2.07693 0.00001 0.00000 0.00003 0.00003 2.07696 A6 2.10537 -0.00001 0.00000 0.00075 0.00075 2.10612 A7 1.73564 -0.00001 0.00000 0.00074 0.00074 1.73638 A8 1.64510 -0.00001 0.00000 -0.00129 -0.00129 1.64381 A9 2.02395 0.00000 0.00000 -0.00032 -0.00032 2.02363 A10 1.69798 0.00001 0.00000 0.00058 0.00058 1.69856 A11 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A12 2.10669 -0.00001 0.00000 -0.00068 -0.00068 2.10600 A13 1.73644 -0.00001 0.00000 -0.00027 -0.00027 1.73617 A14 1.64281 -0.00001 0.00000 0.00125 0.00124 1.64405 A15 2.02364 0.00001 0.00000 0.00007 0.00007 2.02371 A16 2.06904 0.00002 0.00000 -0.00011 -0.00011 2.06892 A17 2.09019 -0.00001 0.00000 0.00005 0.00005 2.09024 A18 2.09653 -0.00001 0.00000 0.00017 0.00017 2.09669 A19 1.54687 0.00000 0.00000 -0.00094 -0.00094 1.54594 A20 1.86890 -0.00002 0.00000 -0.00051 -0.00051 1.86838 A21 1.78430 0.00002 0.00000 0.00073 0.00073 1.78504 A22 2.22079 0.00000 0.00000 0.00008 0.00008 2.22087 A23 2.03205 0.00002 0.00000 0.00059 0.00059 2.03264 A24 1.90172 -0.00002 0.00000 -0.00018 -0.00018 1.90154 A25 1.86798 -0.00002 0.00000 0.00040 0.00040 1.86838 A26 1.54523 0.00000 0.00000 0.00095 0.00095 1.54618 A27 1.78573 0.00002 0.00000 -0.00102 -0.00102 1.78471 A28 2.22130 0.00000 0.00000 -0.00046 -0.00046 2.22083 A29 1.90177 -0.00003 0.00000 -0.00020 -0.00020 1.90157 A30 2.03225 0.00003 0.00000 0.00042 0.00042 2.03267 A31 1.92242 0.00000 0.00000 0.00036 0.00036 1.92278 A32 1.88641 0.00000 0.00000 -0.00048 -0.00048 1.88593 A33 1.96914 0.00000 0.00000 0.00003 0.00003 1.96917 A34 1.83804 0.00000 0.00000 0.00023 0.00023 1.83827 A35 1.93674 0.00000 0.00000 -0.00007 -0.00007 1.93666 A36 1.90568 -0.00001 0.00000 -0.00007 -0.00007 1.90561 A37 1.96918 0.00001 0.00000 0.00000 -0.00001 1.96918 A38 1.92305 0.00000 0.00000 -0.00034 -0.00034 1.92271 A39 1.88556 0.00000 0.00000 0.00044 0.00044 1.88600 A40 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A41 1.90556 -0.00001 0.00000 0.00006 0.00006 1.90562 A42 1.83841 0.00000 0.00000 -0.00017 -0.00017 1.83824 A43 1.84754 -0.00001 0.00000 -0.00026 -0.00026 1.84728 A44 1.84747 0.00002 0.00000 -0.00022 -0.00022 1.84725 A45 1.87267 0.00004 0.00000 -0.00005 -0.00005 1.87262 A46 1.91807 -0.00001 0.00000 -0.00015 -0.00015 1.91792 A47 1.91214 0.00000 0.00000 0.00008 0.00008 1.91223 A48 1.91819 -0.00003 0.00000 -0.00025 -0.00025 1.91794 A49 1.91204 0.00000 0.00000 0.00015 0.00015 1.91219 A50 1.92984 0.00001 0.00000 0.00020 0.00020 1.93005 D1 -1.15300 -0.00001 0.00000 0.00077 0.00077 -1.15223 D2 -2.98748 -0.00001 0.00000 0.00022 0.00022 -2.98727 D3 0.58186 -0.00001 0.00000 -0.00092 -0.00092 0.58094 D4 1.73897 0.00000 0.00000 0.00084 0.00084 1.73982 D5 -0.09551 0.00000 0.00000 0.00029 0.00029 -0.09522 D6 -2.80935 0.00000 0.00000 -0.00085 -0.00085 -2.81020 D7 0.00100 0.00000 0.00000 -0.00114 -0.00114 -0.00014 D8 2.89349 0.00001 0.00000 -0.00063 -0.00063 2.89286 D9 -2.89194 -0.00001 0.00000 -0.00118 -0.00118 -2.89312 D10 0.00054 0.00000 0.00000 -0.00066 -0.00066 -0.00012 D11 -3.04149 -0.00001 0.00000 0.00172 0.00172 -3.03978 D12 0.99457 -0.00001 0.00000 0.00210 0.00210 0.99666 D13 -1.00354 0.00001 0.00000 0.00217 0.00217 -1.00137 D14 -0.92738 0.00000 0.00000 0.00179 0.00179 -0.92560 D15 3.10868 0.00000 0.00000 0.00217 0.00217 3.11085 D16 1.11058 0.00002 0.00000 0.00224 0.00224 1.11281 D17 1.11852 0.00000 0.00000 0.00130 0.00130 1.11981 D18 -1.12860 0.00000 0.00000 0.00167 0.00167 -1.12693 D19 -3.12671 0.00002 0.00000 0.00174 0.00175 -3.12496 D20 -0.55509 0.00001 0.00000 0.00502 0.00502 -0.55007 D21 -2.73026 0.00000 0.00000 0.00526 0.00526 -2.72500 D22 1.55312 0.00000 0.00000 0.00540 0.00540 1.55852 D23 1.21003 0.00002 0.00000 0.00374 0.00374 1.21377 D24 -0.96514 0.00001 0.00000 0.00398 0.00398 -0.96117 D25 -2.96495 0.00001 0.00000 0.00412 0.00412 -2.96083 D26 3.00189 0.00001 0.00000 0.00385 0.00385 3.00574 D27 0.82672 0.00000 0.00000 0.00408 0.00409 0.83081 D28 -1.17308 0.00000 0.00000 0.00423 0.00422 -1.16886 D29 1.15153 0.00001 0.00000 0.00089 0.00089 1.15242 D30 -1.74002 0.00000 0.00000 0.00039 0.00039 -1.73964 D31 2.98634 0.00001 0.00000 0.00091 0.00091 2.98726 D32 0.09479 0.00000 0.00000 0.00041 0.00041 0.09520 D33 -0.58026 0.00001 0.00000 -0.00079 -0.00079 -0.58105 D34 2.81137 0.00000 0.00000 -0.00129 -0.00129 2.81008 D35 -0.99841 0.00001 0.00000 0.00207 0.00207 -0.99634 D36 3.03793 0.00001 0.00000 0.00212 0.00212 3.04005 D37 1.00002 -0.00002 0.00000 0.00156 0.00156 1.00158 D38 -3.11249 0.00001 0.00000 0.00201 0.00201 -3.11048 D39 0.92384 0.00001 0.00000 0.00207 0.00207 0.92591 D40 -1.11406 -0.00002 0.00000 0.00150 0.00150 -1.11256 D41 1.12549 0.00000 0.00000 0.00171 0.00171 1.12720 D42 -1.12137 0.00000 0.00000 0.00177 0.00176 -1.11960 D43 3.12392 -0.00003 0.00000 0.00120 0.00120 3.12512 D44 2.72082 0.00000 0.00000 0.00511 0.00511 2.72593 D45 -1.56287 0.00001 0.00000 0.00531 0.00531 -1.55756 D46 0.54605 -0.00001 0.00000 0.00491 0.00491 0.55096 D47 0.95810 -0.00001 0.00000 0.00379 0.00379 0.96189 D48 2.95760 -0.00001 0.00000 0.00398 0.00398 2.96158 D49 -1.21667 -0.00002 0.00000 0.00358 0.00359 -1.21308 D50 -0.83344 0.00000 0.00000 0.00344 0.00344 -0.83000 D51 1.16606 0.00000 0.00000 0.00364 0.00364 1.16970 D52 -3.00821 -0.00001 0.00000 0.00324 0.00324 -3.00497 D53 0.00227 0.00000 0.00000 -0.00246 -0.00246 -0.00020 D54 1.77387 -0.00001 0.00000 -0.00107 -0.00107 1.77280 D55 -1.91661 0.00000 0.00000 -0.00139 -0.00139 -1.91800 D56 -1.77207 0.00001 0.00000 -0.00081 -0.00081 -1.77288 D57 -0.00047 0.00000 0.00000 0.00058 0.00058 0.00011 D58 2.59223 0.00001 0.00000 0.00026 0.00026 2.59249 D59 1.91992 0.00000 0.00000 -0.00194 -0.00194 1.91797 D60 -2.59167 -0.00001 0.00000 -0.00055 -0.00055 -2.59222 D61 0.00104 0.00000 0.00000 -0.00087 -0.00087 0.00017 D62 2.15851 -0.00003 0.00000 0.00190 0.00190 2.16040 D63 -2.47337 -0.00001 0.00000 0.00135 0.00135 -2.47202 D64 0.18463 -0.00001 0.00000 0.00220 0.00220 0.18683 D65 -2.15980 0.00002 0.00000 -0.00071 -0.00071 -2.16051 D66 -0.18627 0.00000 0.00000 -0.00081 -0.00081 -0.18708 D67 2.47317 0.00001 0.00000 -0.00139 -0.00139 2.47179 D68 0.00591 0.00000 0.00000 -0.00650 -0.00650 -0.00059 D69 2.17363 0.00000 0.00000 -0.00693 -0.00693 2.16669 D70 -2.09085 0.00000 0.00000 -0.00710 -0.00710 -2.09795 D71 -2.16101 -0.00001 0.00000 -0.00694 -0.00694 -2.16795 D72 0.00671 -0.00001 0.00000 -0.00738 -0.00738 -0.00067 D73 2.02542 -0.00001 0.00000 -0.00754 -0.00754 2.01787 D74 2.10380 -0.00001 0.00000 -0.00713 -0.00713 2.09667 D75 -2.01166 -0.00001 0.00000 -0.00757 -0.00757 -2.01923 D76 0.00704 -0.00001 0.00000 -0.00773 -0.00773 -0.00069 D77 -0.29831 0.00000 0.00000 -0.00274 -0.00274 -0.30105 D78 1.78678 -0.00002 0.00000 -0.00315 -0.00315 1.78363 D79 -2.37272 -0.00002 0.00000 -0.00294 -0.00294 -2.37566 D80 0.29892 0.00000 0.00000 0.00222 0.00222 0.30114 D81 -1.78609 0.00002 0.00000 0.00257 0.00257 -1.78352 D82 2.37339 0.00002 0.00000 0.00238 0.00238 2.37578 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.012765 0.001800 NO RMS Displacement 0.002536 0.001200 NO Predicted change in Energy=-4.763707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897010 -0.714242 1.474279 2 6 0 1.154521 -1.357551 0.277648 3 6 0 1.123092 1.374841 0.310751 4 6 0 0.880692 0.696990 1.491359 5 1 0 0.487886 -1.268864 2.314963 6 1 0 0.458984 1.221481 2.345062 7 6 0 -0.749701 -0.691180 -0.829006 8 1 0 -0.463806 -1.332658 -1.651320 9 6 0 -0.765459 0.692055 -0.812412 10 1 0 -0.494558 1.359389 -1.619077 11 1 0 0.970269 2.452544 0.279808 12 1 0 1.026649 -2.437440 0.220616 13 6 0 2.076431 0.810689 -0.722189 14 1 0 1.839266 1.213248 -1.716171 15 1 0 3.085260 1.180322 -0.492333 16 6 0 2.094000 -0.746750 -0.741378 17 1 0 1.865031 -1.129967 -1.744890 18 1 0 3.111124 -1.099083 -0.521118 19 8 0 -1.758706 -1.165089 0.006095 20 8 0 -1.784611 1.122717 0.033691 21 6 0 -2.551753 -0.033851 0.336615 22 1 0 -3.479376 -0.037140 -0.262945 23 1 0 -2.784469 -0.049356 1.405031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382782 0.000000 3 C 2.401912 2.732772 0.000000 4 C 1.411430 2.401919 1.382778 0.000000 5 H 1.087077 2.145442 3.377799 2.167303 0.000000 6 H 2.167292 3.377777 2.145456 1.087077 2.490695 7 C 2.831486 2.301042 3.012447 3.157418 3.427810 8 H 3.464625 2.518039 3.701150 3.975372 4.079362 9 C 3.157599 3.012547 2.300938 2.831466 3.898275 10 H 3.975583 3.701188 2.518187 3.464809 4.832141 11 H 3.385360 3.814548 1.088925 2.134912 4.268891 12 H 2.134921 1.088928 3.814565 3.385372 2.458074 13 C 2.922487 2.559464 1.514625 2.518436 4.009029 14 H 3.844742 3.324635 2.155790 3.387276 4.923124 15 H 3.499340 3.280461 2.129057 3.004790 4.541561 16 C 2.518528 1.514633 2.559450 2.922605 3.491909 17 H 3.387173 2.155754 3.324183 3.844477 4.289316 18 H 3.005331 2.129114 3.280941 3.500110 3.866983 19 O 3.067842 2.932179 3.853416 3.555245 3.223169 20 O 3.555390 3.853536 2.931733 3.067552 4.010997 21 C 3.694750 3.936004 3.935678 3.694488 3.831256 22 H 4.757012 4.848580 4.848249 4.756755 4.888959 23 H 3.741678 4.300931 4.300560 3.741376 3.608807 6 7 8 9 10 6 H 0.000000 7 C 3.897935 0.000000 8 H 4.831794 1.081402 0.000000 9 C 3.427710 1.383424 2.212289 0.000000 10 H 4.079541 2.212272 2.692416 1.081403 0.000000 11 H 2.458089 3.751102 4.484817 2.702780 2.635615 12 H 4.268866 2.703062 2.635553 3.751337 4.484914 13 C 3.491835 3.202194 3.451091 2.845796 2.777672 14 H 4.289389 3.334165 3.433655 2.805890 2.340409 15 H 3.866500 4.280513 4.500466 3.894726 3.757221 16 C 4.009155 2.845594 2.777347 3.201830 3.450625 17 H 4.922802 2.805031 2.339513 3.332980 3.432256 18 H 4.542450 3.894502 3.756599 4.280295 4.500060 19 O 4.010565 1.392865 2.109945 2.259530 3.257644 20 O 3.222717 2.259537 3.257707 1.392849 2.109951 21 C 3.830699 2.244581 3.162010 2.244559 3.161946 22 H 4.888405 2.863445 3.563651 2.863386 3.563499 23 H 3.608140 3.089197 4.046433 3.089198 4.046417 11 12 13 14 15 11 H 0.000000 12 H 4.890667 0.000000 13 C 2.218847 3.541365 0.000000 14 H 2.504984 4.211770 1.098317 0.000000 15 H 2.586104 4.223077 1.098725 1.746815 0.000000 16 C 3.541338 2.218806 1.557657 2.203793 2.181336 17 H 4.211221 2.505111 2.203804 2.343532 2.897463 18 H 4.223600 2.585808 2.181341 2.897007 2.279734 19 O 4.539768 3.069706 4.375200 4.644146 5.404941 20 O 3.068937 4.540136 3.946690 4.025257 4.898536 21 C 4.311615 4.312268 4.822282 5.005021 5.825571 22 H 5.127616 5.128307 5.638857 5.653608 6.680514 23 H 4.650128 4.650850 5.375230 5.719703 6.290137 16 17 18 19 20 16 C 0.000000 17 H 1.098325 0.000000 18 H 1.098723 1.746802 0.000000 19 O 3.946780 4.024755 4.898729 0.000000 20 O 4.374844 4.643040 5.404852 2.288119 0.000000 21 C 4.822169 5.004209 5.825684 1.420516 1.420535 22 H 5.638703 5.652709 6.680498 2.074935 2.074967 23 H 5.375211 5.719053 6.290468 2.062540 2.062533 21 22 23 21 C 0.000000 22 H 1.104521 0.000000 23 H 1.093577 1.806983 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 -0.813727 0.705759 1.466775 2 6 0 -1.102949 1.366396 0.286947 3 6 0 -1.102657 -1.366376 0.286963 4 6 0 -0.813492 -0.705671 1.466763 5 1 0 -0.370600 1.245467 2.299896 6 1 0 -0.370080 -1.245228 2.299830 7 6 0 0.755766 0.691815 -0.889877 8 1 0 0.450497 1.346415 -1.694701 9 6 0 0.755756 -0.691609 -0.890027 10 1 0 0.450559 -1.346001 -1.695048 11 1 0 -0.963652 -2.445298 0.238349 12 1 0 -0.964305 2.445369 0.238373 13 6 0 -2.082816 -0.778938 -0.707165 14 1 0 -1.883312 -1.172113 -1.713104 15 1 0 -3.087805 -1.139807 -0.448384 16 6 0 -2.082648 0.778719 -0.707506 17 1 0 -1.882386 1.171420 -1.713488 18 1 0 -3.087733 1.139927 -0.449579 19 8 0 1.797271 1.144053 -0.083143 20 8 0 1.797100 -1.144065 -0.083235 21 6 0 2.587393 -0.000065 0.207659 22 1 0 3.494719 -0.000090 -0.422203 23 1 0 2.855374 -0.000145 1.267893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533968 0.9990790 0.9274562 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1478381608 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000499 0.000006 -0.000151 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586532 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000217 0.000004237 -0.000004382 2 6 -0.000001520 0.000002533 -0.000003939 3 6 -0.000007244 0.000000444 -0.000004726 4 6 0.000000740 -0.000003042 0.000003575 5 1 0.000000412 0.000000298 0.000000557 6 1 0.000001887 0.000000401 0.000000464 7 6 -0.000015322 0.000011481 0.000002418 8 1 -0.000008542 -0.000000795 -0.000001224 9 6 0.000020518 -0.000017549 0.000013305 10 1 -0.000000710 0.000003622 0.000001551 11 1 0.000002244 0.000001144 0.000000242 12 1 -0.000003764 0.000000270 0.000000236 13 6 0.000003592 -0.000000217 -0.000000318 14 1 -0.000002798 0.000000325 -0.000000663 15 1 -0.000000190 0.000000594 -0.000003375 16 6 0.000001357 -0.000001187 -0.000000791 17 1 0.000000790 -0.000000713 -0.000000676 18 1 -0.000000543 -0.000000418 -0.000001571 19 8 0.000022862 -0.000006154 0.000003510 20 8 -0.000013180 -0.000004631 -0.000001609 21 6 0.000001086 0.000009729 -0.000004591 22 1 -0.000003527 0.000000233 0.000003101 23 1 0.000001636 -0.000000604 -0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022862 RMS 0.000006030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012625 RMS 0.000002426 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 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03990 0.00055 0.00203 0.00316 0.00469 Eigenvalues --- 0.01396 0.01433 0.01617 0.01683 0.02279 Eigenvalues --- 0.02400 0.02493 0.02734 0.02991 0.03248 Eigenvalues --- 0.03683 0.04065 0.04269 0.04557 0.04611 Eigenvalues --- 0.04726 0.05395 0.05675 0.06213 0.07087 Eigenvalues --- 0.07270 0.08310 0.08456 0.08502 0.08912 Eigenvalues --- 0.09892 0.10260 0.10487 0.11508 0.11726 Eigenvalues --- 0.11769 0.13012 0.15038 0.18185 0.18445 Eigenvalues --- 0.24408 0.24767 0.25868 0.26994 0.28089 Eigenvalues --- 0.31701 0.31994 0.32162 0.32462 0.32612 Eigenvalues --- 0.33235 0.33566 0.34161 0.34754 0.35188 Eigenvalues --- 0.35381 0.35494 0.35567 0.35948 0.36185 Eigenvalues --- 0.37108 0.40878 0.45261 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.59728 -0.58892 0.15282 -0.14637 -0.13313 D63 R13 D33 D3 D20 1 0.12601 0.12551 -0.11118 0.10684 -0.10523 RFO step: Lambda0=6.700109217D-10 Lambda=-2.14337881D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016106 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34834 0.00000 0.00000 0.00007 0.00007 4.34841 R5 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R7 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61307 R8 4.34814 0.00000 0.00000 0.00009 0.00009 4.34823 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00002 0.00002 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61429 -0.00001 0.00000 -0.00005 -0.00005 2.61424 R14 2.63213 -0.00001 0.00000 -0.00003 -0.00003 2.63210 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63210 0.00000 0.00000 0.00004 0.00004 2.63214 R17 2.07552 0.00000 0.00000 0.00001 0.00001 2.07552 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R20 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68439 0.00000 0.00000 0.00004 0.00004 2.68442 R23 2.68442 -0.00001 0.00000 -0.00004 -0.00004 2.68438 R24 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 R25 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A4 1.69850 0.00000 0.00000 -0.00005 -0.00005 1.69845 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07694 A6 2.10612 0.00000 0.00000 -0.00003 -0.00003 2.10609 A7 1.73638 0.00000 0.00000 -0.00009 -0.00009 1.73628 A8 1.64381 0.00000 0.00000 0.00011 0.00011 1.64392 A9 2.02363 0.00000 0.00000 0.00005 0.00005 2.02369 A10 1.69856 0.00000 0.00000 -0.00002 -0.00002 1.69854 A11 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A12 2.10600 0.00000 0.00000 0.00004 0.00004 2.10604 A13 1.73617 0.00000 0.00000 0.00005 0.00005 1.73622 A14 1.64405 0.00000 0.00000 -0.00010 -0.00010 1.64395 A15 2.02371 0.00000 0.00000 -0.00002 -0.00002 2.02369 A16 2.06892 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09669 A19 1.54594 0.00000 0.00000 0.00010 0.00010 1.54603 A20 1.86838 0.00000 0.00000 -0.00001 -0.00001 1.86837 A21 1.78504 0.00000 0.00000 -0.00019 -0.00019 1.78485 A22 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90154 0.00001 0.00000 0.00002 0.00002 1.90156 A25 1.86838 0.00000 0.00000 0.00002 0.00002 1.86839 A26 1.54618 0.00000 0.00000 -0.00010 -0.00010 1.54608 A27 1.78471 0.00000 0.00000 0.00011 0.00011 1.78483 A28 2.22083 0.00000 0.00000 0.00005 0.00005 2.22088 A29 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A30 2.03267 0.00000 0.00000 -0.00005 -0.00005 2.03262 A31 1.92278 0.00000 0.00000 -0.00004 -0.00004 1.92274 A32 1.88593 0.00000 0.00000 0.00003 0.00003 1.88596 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A34 1.83827 0.00000 0.00000 -0.00001 -0.00001 1.83825 A35 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A36 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A37 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A38 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A39 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88598 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A43 1.84728 0.00000 0.00000 -0.00006 -0.00006 1.84722 A44 1.84725 0.00000 0.00000 -0.00002 -0.00002 1.84723 A45 1.87262 0.00000 0.00000 -0.00001 -0.00001 1.87261 A46 1.91792 0.00000 0.00000 0.00003 0.00003 1.91795 A47 1.91223 0.00000 0.00000 -0.00005 -0.00005 1.91218 A48 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A49 1.91219 0.00000 0.00000 0.00003 0.00003 1.91222 A50 1.93005 0.00000 0.00000 0.00000 0.00000 1.93004 D1 -1.15223 0.00000 0.00000 -0.00009 -0.00009 -1.15232 D2 -2.98727 0.00000 0.00000 0.00005 0.00005 -2.98722 D3 0.58094 0.00000 0.00000 0.00001 0.00001 0.58095 D4 1.73982 0.00000 0.00000 -0.00010 -0.00010 1.73972 D5 -0.09522 0.00000 0.00000 0.00004 0.00004 -0.09518 D6 -2.81020 0.00000 0.00000 0.00000 0.00000 -2.81020 D7 -0.00014 0.00000 0.00000 0.00010 0.00010 -0.00004 D8 2.89286 0.00000 0.00000 0.00009 0.00009 2.89295 D9 -2.89312 0.00000 0.00000 0.00011 0.00011 -2.89302 D10 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00003 D11 -3.03978 0.00000 0.00000 0.00007 0.00007 -3.03971 D12 0.99666 0.00000 0.00000 0.00001 0.00001 0.99668 D13 -1.00137 0.00000 0.00000 0.00008 0.00008 -1.00129 D14 -0.92560 0.00000 0.00000 0.00002 0.00002 -0.92558 D15 3.11085 0.00000 0.00000 -0.00004 -0.00004 3.11081 D16 1.11281 0.00000 0.00000 0.00003 0.00003 1.11284 D17 1.11981 0.00000 0.00000 0.00008 0.00008 1.11990 D18 -1.12693 0.00000 0.00000 0.00003 0.00003 -1.12690 D19 -3.12496 0.00000 0.00000 0.00009 0.00009 -3.12487 D20 -0.55007 0.00000 0.00000 -0.00028 -0.00028 -0.55035 D21 -2.72500 0.00000 0.00000 -0.00030 -0.00030 -2.72530 D22 1.55852 0.00000 0.00000 -0.00030 -0.00030 1.55822 D23 1.21377 0.00000 0.00000 -0.00027 -0.00027 1.21350 D24 -0.96117 0.00000 0.00000 -0.00029 -0.00029 -0.96145 D25 -2.96083 0.00000 0.00000 -0.00029 -0.00029 -2.96112 D26 3.00574 0.00000 0.00000 -0.00031 -0.00031 3.00544 D27 0.83081 0.00000 0.00000 -0.00032 -0.00032 0.83048 D28 -1.16886 0.00000 0.00000 -0.00033 -0.00033 -1.16919 D29 1.15242 0.00000 0.00000 -0.00006 -0.00006 1.15236 D30 -1.73964 0.00000 0.00000 -0.00004 -0.00004 -1.73968 D31 2.98726 0.00000 0.00000 -0.00001 -0.00001 2.98725 D32 0.09520 0.00000 0.00000 0.00001 0.00001 0.09521 D33 -0.58105 0.00000 0.00000 0.00006 0.00006 -0.58099 D34 2.81008 0.00000 0.00000 0.00008 0.00008 2.81015 D35 -0.99634 0.00000 0.00000 0.00000 0.00000 -0.99634 D36 3.04005 0.00000 0.00000 -0.00002 -0.00002 3.04003 D37 1.00158 0.00000 0.00000 0.00004 0.00004 1.00162 D38 -3.11048 0.00000 0.00000 -0.00002 -0.00002 -3.11050 D39 0.92591 0.00000 0.00000 -0.00004 -0.00004 0.92587 D40 -1.11256 0.00000 0.00000 0.00003 0.00003 -1.11253 D41 1.12720 0.00000 0.00000 0.00002 0.00002 1.12722 D42 -1.11960 0.00000 0.00000 0.00000 0.00000 -1.11960 D43 3.12512 0.00000 0.00000 0.00006 0.00006 3.12518 D44 2.72593 0.00000 0.00000 -0.00035 -0.00035 2.72557 D45 -1.55756 0.00000 0.00000 -0.00037 -0.00037 -1.55794 D46 0.55096 0.00000 0.00000 -0.00033 -0.00033 0.55063 D47 0.96189 0.00000 0.00000 -0.00028 -0.00028 0.96161 D48 2.96158 0.00000 0.00000 -0.00030 -0.00030 2.96128 D49 -1.21308 0.00000 0.00000 -0.00026 -0.00026 -1.21334 D50 -0.83000 0.00000 0.00000 -0.00028 -0.00028 -0.83028 D51 1.16970 0.00000 0.00000 -0.00030 -0.00030 1.16940 D52 -3.00497 0.00000 0.00000 -0.00026 -0.00026 -3.00523 D53 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00019 D54 1.77280 0.00000 0.00000 -0.00009 -0.00009 1.77271 D55 -1.91800 0.00000 0.00000 -0.00013 -0.00013 -1.91813 D56 -1.77288 0.00000 0.00000 -0.00012 -0.00012 -1.77301 D57 0.00011 0.00000 0.00000 -0.00022 -0.00022 -0.00011 D58 2.59249 0.00000 0.00000 -0.00026 -0.00026 2.59224 D59 1.91797 0.00000 0.00000 -0.00021 -0.00021 1.91777 D60 -2.59222 0.00000 0.00000 -0.00030 -0.00030 -2.59252 D61 0.00017 -0.00001 0.00000 -0.00034 -0.00034 -0.00017 D62 2.16040 0.00000 0.00000 0.00032 0.00032 2.16072 D63 -2.47202 0.00000 0.00000 0.00033 0.00033 -2.47168 D64 0.18683 0.00001 0.00000 0.00041 0.00041 0.18724 D65 -2.16051 0.00000 0.00000 0.00005 0.00005 -2.16046 D66 -0.18708 0.00000 0.00000 0.00012 0.00012 -0.18697 D67 2.47179 0.00000 0.00000 0.00012 0.00012 2.47190 D68 -0.00059 0.00000 0.00000 0.00041 0.00041 -0.00018 D69 2.16669 0.00000 0.00000 0.00044 0.00044 2.16713 D70 -2.09795 0.00000 0.00000 0.00044 0.00044 -2.09751 D71 -2.16795 0.00000 0.00000 0.00045 0.00045 -2.16750 D72 -0.00067 0.00000 0.00000 0.00048 0.00048 -0.00019 D73 2.01787 0.00000 0.00000 0.00049 0.00049 2.01836 D74 2.09667 0.00000 0.00000 0.00046 0.00046 2.09713 D75 -2.01923 0.00000 0.00000 0.00049 0.00049 -2.01874 D76 -0.00069 0.00000 0.00000 0.00050 0.00050 -0.00019 D77 -0.30105 0.00000 0.00000 -0.00034 -0.00034 -0.30138 D78 1.78363 0.00000 0.00000 -0.00032 -0.00032 1.78330 D79 -2.37566 0.00000 0.00000 -0.00033 -0.00033 -2.37600 D80 0.30114 0.00000 0.00000 0.00014 0.00014 0.30128 D81 -1.78352 0.00000 0.00000 0.00010 0.00010 -1.78341 D82 2.37578 0.00000 0.00000 0.00009 0.00009 2.37587 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000777 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.038190D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.301 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3009 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3928 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1302 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7631 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3166 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0008 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6716 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.487 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1835 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9457 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3204 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0005 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.665 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4754 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1973 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.95 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5406 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7621 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1317 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5757 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0504 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.275 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2463 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4617 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9505 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0501 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5897 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2566 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2443 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9519 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4634 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1671 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.056 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.825 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3248 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9626 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1835 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8255 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1633 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0599 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.963 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.184 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3233 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8413 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8397 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2935 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8887 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5626 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.89 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5607 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5834 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0179 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1577 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2855 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6841 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4557 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0125 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0079 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7489 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7637 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0069 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1663 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.1047 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3742 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0327 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2383 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7595 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1607 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5683 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0472 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5165 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1312 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2964 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5439 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0708 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6432 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.2164 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6017 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9707 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0288 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6738 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1571 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4545 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2919 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0055 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0859 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.182 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3863 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2174 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0506 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7451 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5837 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1484 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0559 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1842 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2418 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5675 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.112 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6861 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5046 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5553 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 67.0187 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.172 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0112 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5739 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8935 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5788 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0063 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.539 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8917 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5232 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0095 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.782 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6362 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7044 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.7883 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7191 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6229 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0339 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1425 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.2036 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.2147 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0383 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6156 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1301 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6935 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0396 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2487 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1943 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1153 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2542 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.188 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 136.122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897010 -0.714242 1.474279 2 6 0 1.154521 -1.357551 0.277648 3 6 0 1.123092 1.374841 0.310751 4 6 0 0.880692 0.696990 1.491359 5 1 0 0.487886 -1.268864 2.314963 6 1 0 0.458984 1.221481 2.345062 7 6 0 -0.749701 -0.691180 -0.829006 8 1 0 -0.463806 -1.332658 -1.651320 9 6 0 -0.765459 0.692055 -0.812412 10 1 0 -0.494558 1.359389 -1.619077 11 1 0 0.970269 2.452544 0.279808 12 1 0 1.026649 -2.437440 0.220616 13 6 0 2.076431 0.810689 -0.722189 14 1 0 1.839266 1.213248 -1.716171 15 1 0 3.085260 1.180322 -0.492333 16 6 0 2.094000 -0.746750 -0.741378 17 1 0 1.865031 -1.129967 -1.744890 18 1 0 3.111124 -1.099083 -0.521118 19 8 0 -1.758706 -1.165089 0.006095 20 8 0 -1.784611 1.122717 0.033691 21 6 0 -2.551753 -0.033851 0.336615 22 1 0 -3.479376 -0.037140 -0.262945 23 1 0 -2.784469 -0.049356 1.405031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382782 0.000000 3 C 2.401912 2.732772 0.000000 4 C 1.411430 2.401919 1.382778 0.000000 5 H 1.087077 2.145442 3.377799 2.167303 0.000000 6 H 2.167292 3.377777 2.145456 1.087077 2.490695 7 C 2.831486 2.301042 3.012447 3.157418 3.427810 8 H 3.464625 2.518039 3.701150 3.975372 4.079362 9 C 3.157599 3.012547 2.300938 2.831466 3.898275 10 H 3.975583 3.701188 2.518187 3.464809 4.832141 11 H 3.385360 3.814548 1.088925 2.134912 4.268891 12 H 2.134921 1.088928 3.814565 3.385372 2.458074 13 C 2.922487 2.559464 1.514625 2.518436 4.009029 14 H 3.844742 3.324635 2.155790 3.387276 4.923124 15 H 3.499340 3.280461 2.129057 3.004790 4.541561 16 C 2.518528 1.514633 2.559450 2.922605 3.491909 17 H 3.387173 2.155754 3.324183 3.844477 4.289316 18 H 3.005331 2.129114 3.280941 3.500110 3.866983 19 O 3.067842 2.932179 3.853416 3.555245 3.223169 20 O 3.555390 3.853536 2.931733 3.067552 4.010997 21 C 3.694750 3.936004 3.935678 3.694488 3.831256 22 H 4.757012 4.848580 4.848249 4.756755 4.888959 23 H 3.741678 4.300931 4.300560 3.741376 3.608807 6 7 8 9 10 6 H 0.000000 7 C 3.897935 0.000000 8 H 4.831794 1.081402 0.000000 9 C 3.427710 1.383424 2.212289 0.000000 10 H 4.079541 2.212272 2.692416 1.081403 0.000000 11 H 2.458089 3.751102 4.484817 2.702780 2.635615 12 H 4.268866 2.703062 2.635553 3.751337 4.484914 13 C 3.491835 3.202194 3.451091 2.845796 2.777672 14 H 4.289389 3.334165 3.433655 2.805890 2.340409 15 H 3.866500 4.280513 4.500466 3.894726 3.757221 16 C 4.009155 2.845594 2.777347 3.201830 3.450625 17 H 4.922802 2.805031 2.339513 3.332980 3.432256 18 H 4.542450 3.894502 3.756599 4.280295 4.500060 19 O 4.010565 1.392865 2.109945 2.259530 3.257644 20 O 3.222717 2.259537 3.257707 1.392849 2.109951 21 C 3.830699 2.244581 3.162010 2.244559 3.161946 22 H 4.888405 2.863445 3.563651 2.863386 3.563499 23 H 3.608140 3.089197 4.046433 3.089198 4.046417 11 12 13 14 15 11 H 0.000000 12 H 4.890667 0.000000 13 C 2.218847 3.541365 0.000000 14 H 2.504984 4.211770 1.098317 0.000000 15 H 2.586104 4.223077 1.098725 1.746815 0.000000 16 C 3.541338 2.218806 1.557657 2.203793 2.181336 17 H 4.211221 2.505111 2.203804 2.343532 2.897463 18 H 4.223600 2.585808 2.181341 2.897007 2.279734 19 O 4.539768 3.069706 4.375200 4.644146 5.404941 20 O 3.068937 4.540136 3.946690 4.025257 4.898536 21 C 4.311615 4.312268 4.822282 5.005021 5.825571 22 H 5.127616 5.128307 5.638857 5.653608 6.680514 23 H 4.650128 4.650850 5.375230 5.719703 6.290137 16 17 18 19 20 16 C 0.000000 17 H 1.098325 0.000000 18 H 1.098723 1.746802 0.000000 19 O 3.946780 4.024755 4.898729 0.000000 20 O 4.374844 4.643040 5.404852 2.288119 0.000000 21 C 4.822169 5.004209 5.825684 1.420516 1.420535 22 H 5.638703 5.652709 6.680498 2.074935 2.074967 23 H 5.375211 5.719053 6.290468 2.062540 2.062533 21 22 23 21 C 0.000000 22 H 1.104521 0.000000 23 H 1.093577 1.806983 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 -0.813727 0.705759 1.466775 2 6 0 -1.102949 1.366396 0.286947 3 6 0 -1.102657 -1.366376 0.286963 4 6 0 -0.813492 -0.705671 1.466763 5 1 0 -0.370600 1.245467 2.299896 6 1 0 -0.370080 -1.245228 2.299830 7 6 0 0.755766 0.691815 -0.889877 8 1 0 0.450497 1.346415 -1.694701 9 6 0 0.755756 -0.691609 -0.890027 10 1 0 0.450559 -1.346001 -1.695048 11 1 0 -0.963652 -2.445298 0.238349 12 1 0 -0.964305 2.445369 0.238373 13 6 0 -2.082816 -0.778938 -0.707165 14 1 0 -1.883312 -1.172113 -1.713104 15 1 0 -3.087805 -1.139807 -0.448384 16 6 0 -2.082648 0.778719 -0.707506 17 1 0 -1.882386 1.171420 -1.713488 18 1 0 -3.087733 1.139927 -0.449579 19 8 0 1.797271 1.144053 -0.083143 20 8 0 1.797100 -1.144065 -0.083235 21 6 0 2.587393 -0.000065 0.207659 22 1 0 3.494719 -0.000090 -0.422203 23 1 0 2.855374 -0.000145 1.267893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533968 0.9990790 0.9274562 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23678 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31742 0.32867 0.37583 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48267 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98561 1.01137 Alpha virt. eigenvalues -- 1.05343 1.07609 1.12046 1.12966 1.14033 Alpha virt. eigenvalues -- 1.14809 1.19962 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31435 1.32932 1.39993 1.41505 1.44141 Alpha virt. eigenvalues -- 1.46299 1.48673 1.53314 1.56382 1.58416 Alpha virt. eigenvalues -- 1.62901 1.64401 1.67989 1.73241 1.74687 Alpha virt. eigenvalues -- 1.75981 1.79214 1.85800 1.87091 1.89379 Alpha virt. eigenvalues -- 1.89865 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01314 2.01547 2.02325 2.05922 2.07782 Alpha virt. eigenvalues -- 2.09884 2.11357 2.18126 2.18376 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27818 2.27962 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41458 2.44859 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55043 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76763 2.80345 2.88866 2.89672 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01192 4.12430 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60327 4.87097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863715 0.567553 -0.040456 0.513854 0.366953 -0.050071 2 C 0.567553 4.996743 -0.023075 -0.040450 -0.049077 0.005862 3 C -0.040456 -0.023075 4.996766 0.567530 0.005863 -0.049076 4 C 0.513854 -0.040450 0.567530 4.863793 -0.050071 0.366956 5 H 0.366953 -0.049077 0.005863 -0.050071 0.612039 -0.007056 6 H -0.050071 0.005862 -0.049076 0.366956 -0.007056 0.612036 7 C -0.014270 0.108704 -0.005099 -0.027146 0.000047 0.000247 8 H -0.000242 -0.025392 0.001566 0.001156 -0.000105 0.000012 9 C -0.027134 -0.005101 0.108703 -0.014284 0.000247 0.000047 10 H 0.001155 0.001567 -0.025385 -0.000241 0.000012 -0.000105 11 H 0.007059 0.000197 0.361730 -0.038392 -0.000146 -0.007911 12 H -0.038390 0.361726 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030111 -0.035097 0.371231 -0.024797 -0.000116 0.005621 14 H 0.000898 0.001632 -0.037698 0.003491 0.000016 -0.000185 15 H 0.001830 0.002203 -0.034296 -0.005811 -0.000002 -0.000064 16 C -0.024796 0.371243 -0.035088 -0.030123 0.005622 -0.000116 17 H 0.003488 -0.037721 0.001626 0.000900 -0.000185 0.000016 18 H -0.005801 -0.034284 0.002208 0.001825 -0.000064 -0.000002 19 O 0.001624 -0.020439 -0.000064 0.002496 0.000454 -0.000013 20 O 0.002493 -0.000063 -0.020456 0.001626 -0.000013 0.000455 21 C 0.002092 0.001061 0.001063 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014270 -0.000242 -0.027134 0.001155 0.007059 -0.038390 2 C 0.108704 -0.025392 -0.005101 0.001567 0.000197 0.361726 3 C -0.005099 0.001566 0.108703 -0.025385 0.361730 0.000197 4 C -0.027146 0.001156 -0.014284 -0.000241 -0.038392 0.007059 5 H 0.000047 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007911 -0.000146 7 C 4.925778 0.363401 0.511369 -0.045550 0.000945 -0.008925 8 H 0.363401 0.566949 -0.045548 -0.000242 -0.000045 0.000008 9 C 0.511369 -0.045548 4.925839 0.363417 -0.008929 0.000944 10 H -0.045550 -0.000242 0.363417 0.566947 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008929 0.000006 0.610153 -0.000003 12 H -0.008925 0.000008 0.000944 -0.000045 -0.000003 0.610163 13 C -0.008679 0.000178 -0.016337 -0.002061 -0.053188 0.005215 14 H 0.000464 -0.000510 -0.005283 0.007905 -0.001215 -0.000165 15 H 0.000388 0.000014 0.002107 -0.000275 -0.000540 -0.000109 16 C -0.016329 -0.002070 -0.008678 0.000177 0.005215 -0.053193 17 H -0.005296 0.007921 0.000464 -0.000511 -0.000165 -0.001208 18 H 0.002107 -0.000275 0.000388 0.000014 -0.000109 -0.000545 19 O 0.232667 -0.034863 -0.040896 0.002095 -0.000014 0.000694 20 O -0.040892 0.002095 0.232646 -0.034864 0.000695 -0.000014 21 C -0.062510 0.005511 -0.062509 0.005511 -0.000074 -0.000074 22 H 0.005054 0.000720 0.005052 0.000721 0.000000 0.000000 23 H 0.005083 -0.000316 0.005086 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030111 0.000898 0.001830 -0.024796 0.003488 -0.005801 2 C -0.035097 0.001632 0.002203 0.371243 -0.037721 -0.034284 3 C 0.371231 -0.037698 -0.034296 -0.035088 0.001626 0.002208 4 C -0.024797 0.003491 -0.005811 -0.030123 0.000900 0.001825 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005621 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008679 0.000464 0.000388 -0.016329 -0.005296 0.002107 8 H 0.000178 -0.000510 0.000014 -0.002070 0.007921 -0.000275 9 C -0.016337 -0.005283 0.002107 -0.008678 0.000464 0.000388 10 H -0.002061 0.007905 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053188 -0.001215 -0.000540 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053193 -0.001208 -0.000545 13 C 5.075072 0.356920 0.368642 0.329150 -0.028744 -0.035152 14 H 0.356920 0.625224 -0.043446 -0.028746 -0.011487 0.004709 15 H 0.368642 -0.043446 0.601478 -0.035158 0.004713 -0.010679 16 C 0.329150 -0.028746 -0.035158 5.075103 0.356903 0.368637 17 H -0.028744 -0.011487 0.004713 0.356903 0.625273 -0.043452 18 H -0.035152 0.004709 -0.010679 0.368637 -0.043452 0.601478 19 O 0.000172 -0.000004 -0.000001 0.000366 0.000142 -0.000024 20 O 0.000368 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001624 0.002493 0.002092 0.000173 -0.000027 2 C -0.020439 -0.000063 0.001061 -0.000104 0.000223 3 C -0.000064 -0.020456 0.001063 -0.000104 0.000223 4 C 0.002496 0.001626 0.002094 0.000173 -0.000027 5 H 0.000454 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000455 0.000109 0.000002 0.000088 7 C 0.232667 -0.040892 -0.062510 0.005054 0.005083 8 H -0.034863 0.002095 0.005511 0.000720 -0.000316 9 C -0.040896 0.232646 -0.062509 0.005052 0.005086 10 H 0.002095 -0.034864 0.005511 0.000721 -0.000316 11 H -0.000014 0.000695 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000368 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000366 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198849 -0.046009 0.265669 -0.050470 -0.034086 20 O -0.046009 8.198873 0.265664 -0.050460 -0.034089 21 C 0.265669 0.265664 4.653384 0.344931 0.370045 22 H -0.050470 -0.050460 0.344931 0.685934 -0.067655 23 H -0.034086 -0.034089 0.370045 -0.067655 0.603105 Mulliken charges: 1 1 C -0.101591 2 C -0.147910 3 C -0.147909 4 C -0.101610 5 H 0.123297 6 H 0.123295 7 C 0.078444 8 H 0.160075 9 C 0.078390 10 H 0.160071 11 H 0.124727 12 H 0.124718 13 C -0.278290 14 H 0.127349 15 H 0.149030 16 C -0.278292 17 H 0.127337 18 H 0.149020 19 O -0.478347 20 O -0.478339 21 C 0.207936 22 H 0.126025 23 H 0.152574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021706 2 C -0.023192 3 C -0.023182 4 C 0.021685 7 C 0.238519 9 C 0.238461 13 C -0.001911 16 C -0.001935 19 O -0.478347 20 O -0.478339 21 C 0.486536 Electronic spatial extent (au): = 1485.1420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5584 YY= -66.3034 ZZ= -62.1437 XY= -0.0012 XZ= 2.8249 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4434 YY= -2.3016 ZZ= 1.8582 XY= -0.0012 XZ= 2.8249 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7677 YYY= 0.0020 ZZZ= -0.9055 XYY= -4.0794 XXY= -0.0013 XXZ= 0.4511 XZZ= 11.0206 YZZ= -0.0002 YYZ= -2.8060 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8661 YYYY= -453.5210 ZZZZ= -374.8279 XXXY= -0.0072 XXXZ= 18.8544 YYYX= -0.0046 YYYZ= 0.0011 ZZZX= 10.3949 ZZZY= 0.0077 XXYY= -281.2154 XXZZ= -255.2227 YYZZ= -134.5017 XXYZ= -0.0023 YYXZ= 1.1869 ZZXY= -0.0012 N-N= 6.491478381608D+02 E-N=-2.463403293002D+03 KE= 4.958692026288D+02 1\1\GINC-CX1-132-1-11\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\22-Feb-2 018\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,0.8970095388,-0.7 142424653,1.4742794766\C,1.154521113,-1.3575506427,0.277647805\C,1.123 0916528,1.3748405246,0.3107506128\C,0.8806917664,0.6969900313,1.491359 2786\H,0.4878859021,-1.2688638391,2.314963484\H,0.4589841945,1.2214813 921,2.3450617787\C,-0.7497010395,-0.691180148,-0.8290057392\H,-0.46380 63144,-1.3326580508,-1.6513199098\C,-0.765459317,0.6920548158,-0.81241 16353\H,-0.4945575901,1.3593893475,-1.6190772151\H,0.9702687369,2.4525 440051,0.2798081551\H,1.0266488908,-2.4374396444,0.2206156038\C,2.0764 311401,0.810689264,-0.7221894375\H,1.8392658186,1.2132480684,-1.716171 0995\H,3.0852595827,1.1803224181,-0.4923330106\C,2.0940002853,-0.74675 02292,-0.7413782548\H,1.8650310562,-1.1299667197,-1.7448896041\H,3.111 1235087,-1.0990833666,-0.5211178897\O,-1.758706031,-1.1650889592,0.006 0945937\O,-1.7846106574,1.1227166025,0.0336914143\C,-2.5517529602,-0.0 338514665,0.3366148954\H,-3.4793758503,-0.0371397475,-0.2629451402\H,- 2.7844694271,-0.0493561904,1.4050308378\\Version=ES64L-G09RevD.01\Stat e=1-A\HF=-500.4905865\RMSD=9.152e-09\RMSF=6.030e-06\Dipole=0.0361082,0 .005535,-0.4277825\Quadrupole=0.1915944,-1.7098834,1.5182891,0.045743, -2.0602792,-0.0626926\PG=C01 [X(C9H12O2)]\\@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 2 hours 15 minutes 3.4 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Feb 22 22:12:44 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8970095388,-0.7142424653,1.4742794766 C,0,1.154521113,-1.3575506427,0.277647805 C,0,1.1230916528,1.3748405246,0.3107506128 C,0,0.8806917664,0.6969900313,1.4913592786 H,0,0.4878859021,-1.2688638391,2.314963484 H,0,0.4589841945,1.2214813921,2.3450617787 C,0,-0.7497010395,-0.691180148,-0.8290057392 H,0,-0.4638063144,-1.3326580508,-1.6513199098 C,0,-0.765459317,0.6920548158,-0.8124116353 H,0,-0.4945575901,1.3593893475,-1.6190772151 H,0,0.9702687369,2.4525440051,0.2798081551 H,0,1.0266488908,-2.4374396444,0.2206156038 C,0,2.0764311401,0.810689264,-0.7221894375 H,0,1.8392658186,1.2132480684,-1.7161710995 H,0,3.0852595827,1.1803224181,-0.4923330106 C,0,2.0940002853,-0.7467502292,-0.7413782548 H,0,1.8650310562,-1.1299667197,-1.7448896041 H,0,3.1111235087,-1.0990833666,-0.5211178897 O,0,-1.758706031,-1.1650889592,0.0060945937 O,0,-1.7846106574,1.1227166025,0.0336914143 C,0,-2.5517529602,-0.0338514665,0.3366148954 H,0,-3.4793758503,-0.0371397475,-0.2629451402 H,0,-2.7844694271,-0.0493561904,1.4050308378 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3009 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3928 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.541 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1302 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7631 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3166 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0008 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6716 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.487 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1835 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9457 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3204 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0005 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.665 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4754 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1973 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.95 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5406 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7621 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1317 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5757 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0504 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.275 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2463 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4617 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9505 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0501 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5897 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.2566 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.2443 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9519 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 116.4634 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.1671 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.056 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.825 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3248 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9626 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1835 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8255 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.1633 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.0599 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.963 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.184 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3233 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 105.8413 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 105.8397 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2935 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8887 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5626 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.89 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5607 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5834 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0179 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1577 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2855 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6841 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4557 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0125 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0079 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7489 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7637 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0069 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1663 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.1047 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3742 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0327 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2383 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7595 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1607 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5683 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0472 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5165 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1312 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2964 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5439 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.0708 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6432 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.2164 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6017 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.9707 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0288 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6738 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1571 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4545 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2919 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0055 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.0859 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.182 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.3863 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2174 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0506 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.7451 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5837 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1484 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0559 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1842 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2418 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5675 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.112 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6861 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5046 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.5553 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 67.0187 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.172 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0112 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5739 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.8935 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5788 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0063 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 148.539 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.8917 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -148.5232 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0095 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 123.782 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -141.6362 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 10.7044 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -123.7883 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -10.7191 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 141.6229 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0339 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.1425 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.2036 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.2147 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0383 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.6156 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.1301 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.6935 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0396 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -17.2487 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 102.1943 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -136.1153 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 17.2542 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -102.188 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 136.122 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 0.897010 -0.714242 1.474279 2 6 0 1.154521 -1.357551 0.277648 3 6 0 1.123092 1.374841 0.310751 4 6 0 0.880692 0.696990 1.491359 5 1 0 0.487886 -1.268864 2.314963 6 1 0 0.458984 1.221481 2.345062 7 6 0 -0.749701 -0.691180 -0.829006 8 1 0 -0.463806 -1.332658 -1.651320 9 6 0 -0.765459 0.692055 -0.812412 10 1 0 -0.494558 1.359389 -1.619077 11 1 0 0.970269 2.452544 0.279808 12 1 0 1.026649 -2.437440 0.220616 13 6 0 2.076431 0.810689 -0.722189 14 1 0 1.839266 1.213248 -1.716171 15 1 0 3.085260 1.180322 -0.492333 16 6 0 2.094000 -0.746750 -0.741378 17 1 0 1.865031 -1.129967 -1.744890 18 1 0 3.111124 -1.099083 -0.521118 19 8 0 -1.758706 -1.165089 0.006095 20 8 0 -1.784611 1.122717 0.033691 21 6 0 -2.551753 -0.033851 0.336615 22 1 0 -3.479376 -0.037140 -0.262945 23 1 0 -2.784469 -0.049356 1.405031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382782 0.000000 3 C 2.401912 2.732772 0.000000 4 C 1.411430 2.401919 1.382778 0.000000 5 H 1.087077 2.145442 3.377799 2.167303 0.000000 6 H 2.167292 3.377777 2.145456 1.087077 2.490695 7 C 2.831486 2.301042 3.012447 3.157418 3.427810 8 H 3.464625 2.518039 3.701150 3.975372 4.079362 9 C 3.157599 3.012547 2.300938 2.831466 3.898275 10 H 3.975583 3.701188 2.518187 3.464809 4.832141 11 H 3.385360 3.814548 1.088925 2.134912 4.268891 12 H 2.134921 1.088928 3.814565 3.385372 2.458074 13 C 2.922487 2.559464 1.514625 2.518436 4.009029 14 H 3.844742 3.324635 2.155790 3.387276 4.923124 15 H 3.499340 3.280461 2.129057 3.004790 4.541561 16 C 2.518528 1.514633 2.559450 2.922605 3.491909 17 H 3.387173 2.155754 3.324183 3.844477 4.289316 18 H 3.005331 2.129114 3.280941 3.500110 3.866983 19 O 3.067842 2.932179 3.853416 3.555245 3.223169 20 O 3.555390 3.853536 2.931733 3.067552 4.010997 21 C 3.694750 3.936004 3.935678 3.694488 3.831256 22 H 4.757012 4.848580 4.848249 4.756755 4.888959 23 H 3.741678 4.300931 4.300560 3.741376 3.608807 6 7 8 9 10 6 H 0.000000 7 C 3.897935 0.000000 8 H 4.831794 1.081402 0.000000 9 C 3.427710 1.383424 2.212289 0.000000 10 H 4.079541 2.212272 2.692416 1.081403 0.000000 11 H 2.458089 3.751102 4.484817 2.702780 2.635615 12 H 4.268866 2.703062 2.635553 3.751337 4.484914 13 C 3.491835 3.202194 3.451091 2.845796 2.777672 14 H 4.289389 3.334165 3.433655 2.805890 2.340409 15 H 3.866500 4.280513 4.500466 3.894726 3.757221 16 C 4.009155 2.845594 2.777347 3.201830 3.450625 17 H 4.922802 2.805031 2.339513 3.332980 3.432256 18 H 4.542450 3.894502 3.756599 4.280295 4.500060 19 O 4.010565 1.392865 2.109945 2.259530 3.257644 20 O 3.222717 2.259537 3.257707 1.392849 2.109951 21 C 3.830699 2.244581 3.162010 2.244559 3.161946 22 H 4.888405 2.863445 3.563651 2.863386 3.563499 23 H 3.608140 3.089197 4.046433 3.089198 4.046417 11 12 13 14 15 11 H 0.000000 12 H 4.890667 0.000000 13 C 2.218847 3.541365 0.000000 14 H 2.504984 4.211770 1.098317 0.000000 15 H 2.586104 4.223077 1.098725 1.746815 0.000000 16 C 3.541338 2.218806 1.557657 2.203793 2.181336 17 H 4.211221 2.505111 2.203804 2.343532 2.897463 18 H 4.223600 2.585808 2.181341 2.897007 2.279734 19 O 4.539768 3.069706 4.375200 4.644146 5.404941 20 O 3.068937 4.540136 3.946690 4.025257 4.898536 21 C 4.311615 4.312268 4.822282 5.005021 5.825571 22 H 5.127616 5.128307 5.638857 5.653608 6.680514 23 H 4.650128 4.650850 5.375230 5.719703 6.290137 16 17 18 19 20 16 C 0.000000 17 H 1.098325 0.000000 18 H 1.098723 1.746802 0.000000 19 O 3.946780 4.024755 4.898729 0.000000 20 O 4.374844 4.643040 5.404852 2.288119 0.000000 21 C 4.822169 5.004209 5.825684 1.420516 1.420535 22 H 5.638703 5.652709 6.680498 2.074935 2.074967 23 H 5.375211 5.719053 6.290468 2.062540 2.062533 21 22 23 21 C 0.000000 22 H 1.104521 0.000000 23 H 1.093577 1.806983 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 -0.813727 0.705759 1.466775 2 6 0 -1.102949 1.366396 0.286947 3 6 0 -1.102657 -1.366376 0.286963 4 6 0 -0.813492 -0.705671 1.466763 5 1 0 -0.370600 1.245467 2.299896 6 1 0 -0.370080 -1.245228 2.299830 7 6 0 0.755766 0.691815 -0.889877 8 1 0 0.450497 1.346415 -1.694701 9 6 0 0.755756 -0.691609 -0.890027 10 1 0 0.450559 -1.346001 -1.695048 11 1 0 -0.963652 -2.445298 0.238349 12 1 0 -0.964305 2.445369 0.238373 13 6 0 -2.082816 -0.778938 -0.707165 14 1 0 -1.883312 -1.172113 -1.713104 15 1 0 -3.087805 -1.139807 -0.448384 16 6 0 -2.082648 0.778719 -0.707506 17 1 0 -1.882386 1.171420 -1.713488 18 1 0 -3.087733 1.139927 -0.449579 19 8 0 1.797271 1.144053 -0.083143 20 8 0 1.797100 -1.144065 -0.083235 21 6 0 2.587393 -0.000065 0.207659 22 1 0 3.494719 -0.000090 -0.422203 23 1 0 2.855374 -0.000145 1.267893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533968 0.9990790 0.9274562 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1478381608 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586532 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23678 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31742 0.32867 0.37583 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48267 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98561 1.01137 Alpha virt. eigenvalues -- 1.05343 1.07609 1.12046 1.12966 1.14033 Alpha virt. eigenvalues -- 1.14809 1.19962 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31435 1.32932 1.39993 1.41505 1.44141 Alpha virt. eigenvalues -- 1.46299 1.48673 1.53314 1.56382 1.58416 Alpha virt. eigenvalues -- 1.62901 1.64401 1.67989 1.73241 1.74687 Alpha virt. eigenvalues -- 1.75981 1.79214 1.85800 1.87091 1.89379 Alpha virt. eigenvalues -- 1.89865 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01314 2.01547 2.02325 2.05922 2.07782 Alpha virt. eigenvalues -- 2.09884 2.11357 2.18126 2.18376 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27818 2.27962 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41458 2.44859 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55043 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76763 2.80345 2.88866 2.89672 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01192 4.12430 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60327 4.87097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863715 0.567553 -0.040456 0.513854 0.366953 -0.050071 2 C 0.567553 4.996745 -0.023075 -0.040450 -0.049077 0.005862 3 C -0.040456 -0.023075 4.996765 0.567530 0.005863 -0.049076 4 C 0.513854 -0.040450 0.567530 4.863795 -0.050071 0.366956 5 H 0.366953 -0.049077 0.005863 -0.050071 0.612039 -0.007056 6 H -0.050071 0.005862 -0.049076 0.366956 -0.007056 0.612036 7 C -0.014270 0.108704 -0.005099 -0.027146 0.000047 0.000247 8 H -0.000242 -0.025392 0.001566 0.001156 -0.000105 0.000012 9 C -0.027134 -0.005101 0.108703 -0.014284 0.000247 0.000047 10 H 0.001155 0.001567 -0.025385 -0.000241 0.000012 -0.000105 11 H 0.007059 0.000197 0.361730 -0.038392 -0.000146 -0.007911 12 H -0.038390 0.361726 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030111 -0.035097 0.371231 -0.024797 -0.000116 0.005621 14 H 0.000898 0.001632 -0.037698 0.003491 0.000016 -0.000185 15 H 0.001830 0.002203 -0.034296 -0.005811 -0.000002 -0.000064 16 C -0.024796 0.371243 -0.035088 -0.030123 0.005622 -0.000116 17 H 0.003488 -0.037721 0.001626 0.000900 -0.000185 0.000016 18 H -0.005801 -0.034284 0.002208 0.001825 -0.000064 -0.000002 19 O 0.001624 -0.020439 -0.000064 0.002496 0.000454 -0.000013 20 O 0.002493 -0.000063 -0.020456 0.001626 -0.000013 0.000455 21 C 0.002092 0.001061 0.001063 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014270 -0.000242 -0.027134 0.001155 0.007059 -0.038390 2 C 0.108704 -0.025392 -0.005101 0.001567 0.000197 0.361726 3 C -0.005099 0.001566 0.108703 -0.025385 0.361730 0.000197 4 C -0.027146 0.001156 -0.014284 -0.000241 -0.038392 0.007059 5 H 0.000047 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007911 -0.000146 7 C 4.925776 0.363402 0.511369 -0.045550 0.000945 -0.008925 8 H 0.363402 0.566949 -0.045548 -0.000242 -0.000045 0.000008 9 C 0.511369 -0.045548 4.925840 0.363417 -0.008929 0.000944 10 H -0.045550 -0.000242 0.363417 0.566946 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008929 0.000006 0.610153 -0.000003 12 H -0.008925 0.000008 0.000944 -0.000045 -0.000003 0.610163 13 C -0.008679 0.000178 -0.016337 -0.002061 -0.053188 0.005215 14 H 0.000464 -0.000510 -0.005283 0.007905 -0.001215 -0.000165 15 H 0.000388 0.000014 0.002107 -0.000275 -0.000540 -0.000109 16 C -0.016329 -0.002070 -0.008678 0.000177 0.005215 -0.053193 17 H -0.005296 0.007921 0.000464 -0.000511 -0.000165 -0.001208 18 H 0.002107 -0.000275 0.000388 0.000014 -0.000109 -0.000545 19 O 0.232667 -0.034863 -0.040896 0.002095 -0.000014 0.000694 20 O -0.040892 0.002095 0.232645 -0.034864 0.000695 -0.000014 21 C -0.062510 0.005511 -0.062509 0.005511 -0.000074 -0.000074 22 H 0.005054 0.000720 0.005052 0.000721 0.000000 0.000000 23 H 0.005083 -0.000316 0.005086 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030111 0.000898 0.001830 -0.024796 0.003488 -0.005801 2 C -0.035097 0.001632 0.002203 0.371243 -0.037721 -0.034284 3 C 0.371231 -0.037698 -0.034296 -0.035088 0.001626 0.002208 4 C -0.024797 0.003491 -0.005811 -0.030123 0.000900 0.001825 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005621 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008679 0.000464 0.000388 -0.016329 -0.005296 0.002107 8 H 0.000178 -0.000510 0.000014 -0.002070 0.007921 -0.000275 9 C -0.016337 -0.005283 0.002107 -0.008678 0.000464 0.000388 10 H -0.002061 0.007905 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053188 -0.001215 -0.000540 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053193 -0.001208 -0.000545 13 C 5.075072 0.356920 0.368642 0.329150 -0.028744 -0.035152 14 H 0.356920 0.625224 -0.043446 -0.028746 -0.011487 0.004709 15 H 0.368642 -0.043446 0.601478 -0.035158 0.004713 -0.010679 16 C 0.329150 -0.028746 -0.035158 5.075103 0.356903 0.368637 17 H -0.028744 -0.011487 0.004713 0.356903 0.625273 -0.043452 18 H -0.035152 0.004709 -0.010679 0.368637 -0.043452 0.601478 19 O 0.000172 -0.000004 -0.000001 0.000366 0.000142 -0.000024 20 O 0.000368 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001624 0.002493 0.002092 0.000173 -0.000027 2 C -0.020439 -0.000063 0.001061 -0.000104 0.000223 3 C -0.000064 -0.020456 0.001063 -0.000104 0.000223 4 C 0.002496 0.001626 0.002094 0.000173 -0.000027 5 H 0.000454 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000455 0.000109 0.000002 0.000088 7 C 0.232667 -0.040892 -0.062510 0.005054 0.005083 8 H -0.034863 0.002095 0.005511 0.000720 -0.000316 9 C -0.040896 0.232645 -0.062509 0.005052 0.005086 10 H 0.002095 -0.034864 0.005511 0.000721 -0.000316 11 H -0.000014 0.000695 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000368 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000366 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198849 -0.046009 0.265669 -0.050470 -0.034086 20 O -0.046009 8.198874 0.265664 -0.050460 -0.034089 21 C 0.265669 0.265664 4.653384 0.344932 0.370045 22 H -0.050470 -0.050460 0.344932 0.685933 -0.067655 23 H -0.034086 -0.034089 0.370045 -0.067655 0.603105 Mulliken charges: 1 1 C -0.101590 2 C -0.147911 3 C -0.147909 4 C -0.101611 5 H 0.123297 6 H 0.123295 7 C 0.078446 8 H 0.160075 9 C 0.078389 10 H 0.160071 11 H 0.124727 12 H 0.124718 13 C -0.278290 14 H 0.127349 15 H 0.149030 16 C -0.278292 17 H 0.127338 18 H 0.149020 19 O -0.478347 20 O -0.478340 21 C 0.207937 22 H 0.126025 23 H 0.152574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021706 2 C -0.023193 3 C -0.023182 4 C 0.021684 7 C 0.238521 9 C 0.238460 13 C -0.001911 16 C -0.001935 19 O -0.478347 20 O -0.478340 21 C 0.486536 APT charges: 1 1 C -0.067980 2 C 0.096328 3 C 0.096420 4 C -0.068136 5 H 0.007986 6 H 0.007983 7 C 0.311660 8 H 0.010271 9 C 0.311495 10 H 0.010281 11 H -0.023344 12 H -0.023361 13 C 0.094288 14 H -0.045907 15 H -0.051929 16 C 0.094288 17 H -0.045921 18 H -0.051914 19 O -0.647205 20 O -0.647088 21 C 0.812939 22 H -0.128390 23 H -0.052763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059995 2 C 0.072967 3 C 0.073076 4 C -0.060153 7 C 0.321931 9 C 0.321776 13 C -0.003548 16 C -0.003547 19 O -0.647205 20 O -0.647088 21 C 0.631786 Electronic spatial extent (au): = 1485.1419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5584 YY= -66.3034 ZZ= -62.1437 XY= -0.0012 XZ= 2.8249 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4434 YY= -2.3016 ZZ= 1.8582 XY= -0.0012 XZ= 2.8249 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7677 YYY= 0.0020 ZZZ= -0.9055 XYY= -4.0794 XXY= -0.0013 XXZ= 0.4510 XZZ= 11.0206 YZZ= -0.0002 YYZ= -2.8060 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8660 YYYY= -453.5209 ZZZZ= -374.8279 XXXY= -0.0072 XXXZ= 18.8544 YYYX= -0.0046 YYYZ= 0.0011 ZZZX= 10.3949 ZZZY= 0.0077 XXYY= -281.2154 XXZZ= -255.2227 YYZZ= -134.5017 XXYZ= -0.0023 YYXZ= 1.1869 ZZXY= -0.0012 N-N= 6.491478381608D+02 E-N=-2.463403304238D+03 KE= 4.958692067430D+02 Exact polarizability: 113.356 -0.002 96.187 -1.770 0.000 95.222 Approx polarizability: 162.480 -0.003 176.000 -16.894 -0.002 166.130 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 --- -521.0054 -6.2650 -4.5910 -4.4754 -0.0012 -0.0011 Low frequencies --- -0.0008 65.8964 111.0067 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1855475 6.7607111 5.4633704 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 -- -521.0054 65.8860 111.0061 Red. masses -- 7.0575 3.4203 2.2865 Frc consts -- 1.1287 0.0087 0.0166 IR Inten -- 0.5120 0.3407 1.2901 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 7 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 14 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 15 1 0.06 -0.02 0.15 0.01 0.00 0.33 -0.01 0.00 0.08 16 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 17 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 18 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8316 162.6269 167.5760 Red. masses -- 4.4028 2.6028 4.6617 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0808 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 7 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 8 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 9 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 14 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 15 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 16 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 17 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 18 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5763 264.5785 391.1469 Red. masses -- 4.1733 4.1078 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7799 3.5611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.04 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 6 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 7 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 8 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 9 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 10 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 11 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 13 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 1 -0.02 0.21 0.29 0.18 0.01 -0.28 -0.05 -0.02 -0.30 16 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 17 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 18 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5238 549.2935 582.5882 Red. masses -- 3.2833 5.4808 3.8357 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0249 0.0082 1.1351 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 5 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 7 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 8 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 10 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 15 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 16 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 17 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 18 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.00 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 0.00 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3821 700.9985 744.6284 Red. masses -- 5.4918 1.1697 6.5808 Frc consts -- 1.1547 0.3386 2.1499 IR Inten -- 2.4051 19.8434 1.5304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 7 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 8 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 9 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 13 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 14 1 -0.09 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 15 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 17 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 18 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.2088 817.5901 818.3735 Red. masses -- 1.1467 1.6037 1.5529 Frc consts -- 0.4123 0.6316 0.6128 IR Inten -- 15.4362 0.9232 26.6540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 6 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 8 1 0.38 -0.18 -0.33 -0.01 -0.02 0.05 -0.40 0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 10 1 0.38 0.18 -0.33 0.01 -0.02 -0.05 0.40 0.20 -0.48 11 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 14 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 15 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 16 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 17 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 18 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 19 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.6060 849.3908 866.8426 Red. masses -- 1.9908 1.6200 3.8475 Frc consts -- 0.8229 0.6886 1.7034 IR Inten -- 0.6364 1.7933 11.9640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 6 1 -0.09 -0.02 -0.04 0.26 -0.01 -0.19 -0.14 -0.01 0.05 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 8 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 11 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 16 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 17 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 18 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8662 961.4544 961.7310 Red. masses -- 2.1421 1.2949 1.7613 Frc consts -- 1.0819 0.7052 0.9598 IR Inten -- 0.6558 0.1787 0.7961 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.06 0.02 -0.01 -0.12 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.01 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 0.12 -0.04 0.03 5 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 0.53 -0.12 -0.32 6 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 -0.53 -0.12 0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 8 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 -0.01 0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 11 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.11 12 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.04 0.11 0.11 13 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 14 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 15 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 16 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 0.07 -0.04 0.01 17 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 18 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1130 1008.1399 1016.8751 Red. masses -- 3.5432 1.7773 5.8230 Frc consts -- 1.9728 1.0642 3.5476 IR Inten -- 62.0191 6.3576 2.3087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 6 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 7 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 8 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 9 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 10 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 12 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 13 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 15 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 16 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 18 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.24 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9507 1051.8597 1072.3307 Red. masses -- 2.8534 2.0157 1.8901 Frc consts -- 1.7661 1.3140 1.2805 IR Inten -- 4.6129 5.3951 82.5451 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 6 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 7 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 8 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 10 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 11 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 12 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 15 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 16 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 17 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 18 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.2211 1111.3789 1163.9583 Red. masses -- 3.0196 1.7461 1.5057 Frc consts -- 2.0760 1.2707 1.2019 IR Inten -- 1.4131 4.7837 9.4366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 5 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 6 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 7 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 8 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 9 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 10 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 0.07 -0.13 0.07 11 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 12 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 14 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 15 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 17 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 18 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6558 1191.3188 1198.8558 Red. masses -- 1.1788 1.1627 1.9788 Frc consts -- 0.9797 0.9723 1.6757 IR Inten -- 65.2228 0.0072 235.8347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 6 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.12 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 8 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 11 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 12 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 15 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 16 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 18 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5549 1233.9313 1290.5975 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3202 4.8151 3.6963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 6 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 7 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 9 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 10 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 11 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.03 0.01 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 14 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 15 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 16 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.01 -0.03 17 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0082 1324.0134 1370.2921 Red. masses -- 1.2559 1.9314 1.3238 Frc consts -- 1.2602 1.9949 1.4645 IR Inten -- 0.5263 9.8668 0.9089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 7 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 11 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 1 0.01 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 15 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 16 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 17 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 18 1 0.02 0.07 0.03 0.13 0.27 0.13 -0.13 -0.29 -0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1385 1459.6525 1461.2149 Red. masses -- 1.5824 1.3464 2.8433 Frc consts -- 1.8408 1.6901 3.5769 IR Inten -- 2.7886 5.4401 58.7931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 6 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 8 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 9 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 10 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 15 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 16 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 18 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5628 1518.1608 1539.0030 Red. masses -- 1.8469 1.0984 1.2158 Frc consts -- 2.3950 1.4916 1.6967 IR Inten -- 9.6989 0.8048 9.8832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 5 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 6 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 11 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 12 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 16 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 17 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 18 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9599 1573.4777 1613.1241 Red. masses -- 2.7060 1.2318 3.8022 Frc consts -- 3.9247 1.7968 5.8294 IR Inten -- 18.5890 1.2398 1.7832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 5 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 6 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 7 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 8 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 9 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 10 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 13 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 14 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 15 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 16 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 17 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 18 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.67 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7750 3016.4961 3032.3233 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5610 5.6902 5.7453 IR Inten -- 203.7033 36.2138 76.4032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 14 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.15 0.40 15 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.50 0.17 -0.15 16 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 17 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.11 -0.16 0.44 18 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.48 -0.16 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4186 3058.2832 3111.3948 Red. masses -- 1.1031 1.1034 1.0958 Frc consts -- 5.9806 6.0807 6.2501 IR Inten -- 3.8281 54.7745 40.9720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 14 1 -0.11 0.21 0.55 -0.10 0.19 0.49 0.00 0.00 0.00 15 1 -0.34 -0.12 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 16 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 17 1 0.11 0.20 -0.52 -0.10 -0.19 0.49 0.00 0.00 0.00 18 1 0.38 -0.14 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3572 3163.3349 3182.8087 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0074 2.4067 29.6857 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 6 1 0.13 -0.16 0.24 0.09 -0.11 0.16 -0.26 0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 12 1 0.09 0.63 -0.03 -0.09 -0.66 0.03 0.04 0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6413 3240.2385 3259.6183 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2856 0.3589 8.2293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.20 -0.44 0.51 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 11 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.898911806.404851945.90444 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 -0.00001 Z -0.02684 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95340 0.99908 0.92746 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.0 (Joules/Mol) 121.38743 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.80 159.71 189.68 233.98 241.10 (Kelvin) 334.62 380.67 562.77 758.99 790.31 838.21 859.50 1008.58 1071.35 1123.98 1176.33 1177.46 1205.13 1222.08 1247.19 1332.11 1383.32 1383.71 1398.65 1450.49 1463.05 1474.67 1513.39 1542.84 1554.20 1599.02 1674.67 1708.77 1714.04 1724.88 1744.59 1775.35 1856.88 1877.61 1904.96 1971.54 2021.68 2100.11 2102.36 2134.51 2184.29 2214.28 2257.38 2263.88 2320.92 4268.52 4340.06 4362.83 4364.41 4400.18 4476.60 4547.04 4551.33 4579.35 4602.13 4661.97 4689.86 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.103 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.251 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133245D-72 -72.875348 -167.801691 Total V=0 0.126518D+17 16.102152 37.076575 Vib (Bot) 0.280185D-86 -86.552555 -199.294622 Vib (Bot) 1 0.313199D+01 0.495821 1.141670 Vib (Bot) 2 0.184465D+01 0.265915 0.612292 Vib (Bot) 3 0.154569D+01 0.189123 0.435472 Vib (Bot) 4 0.124211D+01 0.094161 0.216814 Vib (Bot) 5 0.120354D+01 0.080460 0.185267 Vib (Bot) 6 0.845896D+00 -0.072683 -0.167358 Vib (Bot) 7 0.732453D+00 -0.135220 -0.311357 Vib (Bot) 8 0.458609D+00 -0.338557 -0.779556 Vib (Bot) 9 0.303868D+00 -0.517315 -1.191162 Vib (Bot) 10 0.285893D+00 -0.543797 -1.252139 Vib (Bot) 11 0.260882D+00 -0.583555 -1.343686 Vib (Bot) 12 0.250630D+00 -0.600967 -1.383779 Vib (V=0) 0.266039D+03 2.424946 5.583644 Vib (V=0) 1 0.367165D+01 0.564862 1.300642 Vib (V=0) 2 0.241122D+01 0.382236 0.880132 Vib (V=0) 3 0.212455D+01 0.327267 0.753560 Vib (V=0) 4 0.183897D+01 0.264575 0.609207 Vib (V=0) 5 0.180327D+01 0.256060 0.589601 Vib (V=0) 6 0.148262D+01 0.171030 0.393810 Vib (V=0) 7 0.138684D+01 0.142027 0.327028 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035468 0.081667 Vib (V=0) 10 0.107596D+01 0.031798 0.073217 Vib (V=0) 11 0.106397D+01 0.026928 0.062005 Vib (V=0) 12 0.105930D+01 0.025019 0.057607 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645100D+06 5.809627 13.377160 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000176 0.000004171 -0.000004223 2 6 -0.000001577 0.000002482 -0.000004084 3 6 -0.000007186 0.000000508 -0.000004917 4 6 0.000000737 -0.000002984 0.000003673 5 1 0.000000420 0.000000300 0.000000555 6 1 0.000001872 0.000000411 0.000000495 7 6 -0.000015375 0.000011420 0.000002423 8 1 -0.000008548 -0.000000756 -0.000001162 9 6 0.000020657 -0.000017654 0.000013253 10 1 -0.000000728 0.000003637 0.000001551 11 1 0.000002229 0.000001121 0.000000260 12 1 -0.000003759 0.000000246 0.000000247 13 6 0.000003568 -0.000000199 -0.000000331 14 1 -0.000002794 0.000000305 -0.000000623 15 1 -0.000000203 0.000000584 -0.000003365 16 6 0.000001434 -0.000001109 -0.000000863 17 1 0.000000782 -0.000000726 -0.000000657 18 1 -0.000000546 -0.000000431 -0.000001558 19 8 0.000022969 -0.000006081 0.000003417 20 8 -0.000013282 -0.000004591 -0.000001544 21 6 0.000000994 0.000009700 -0.000004548 22 1 -0.000003496 0.000000241 0.000003107 23 1 0.000001655 -0.000000596 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022969 RMS 0.000006046 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012729 RMS 0.000002431 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 --- -0.03049 0.00063 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01324 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04633 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19475 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28374 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34738 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42542 0.43448 0.44314 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56945 -0.56945 0.17306 -0.17306 -0.15254 D63 D33 D3 D20 D46 1 0.15252 -0.12040 0.12038 -0.11463 0.11462 Angle between quadratic step and forces= 78.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023673 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34834 0.00000 0.00000 -0.00002 -0.00002 4.34832 R5 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R8 4.34814 0.00000 0.00000 0.00018 0.00018 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61429 -0.00001 0.00000 -0.00005 -0.00005 2.61425 R14 2.63213 -0.00001 0.00000 -0.00001 -0.00001 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63210 0.00000 0.00000 0.00002 0.00002 2.63212 R17 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R20 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R23 2.68442 -0.00001 0.00000 -0.00003 -0.00003 2.68440 R24 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 R25 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A4 1.69850 0.00000 0.00000 0.00000 0.00000 1.69849 A5 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10612 0.00000 0.00000 -0.00005 -0.00005 2.10607 A7 1.73638 0.00000 0.00000 -0.00011 -0.00011 1.73626 A8 1.64381 0.00000 0.00000 0.00012 0.00012 1.64394 A9 2.02363 0.00000 0.00000 0.00005 0.00005 2.02368 A10 1.69856 0.00000 0.00000 -0.00007 -0.00007 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10600 0.00000 0.00000 0.00007 0.00007 2.10607 A13 1.73617 0.00000 0.00000 0.00009 0.00009 1.73626 A14 1.64405 0.00000 0.00000 -0.00012 -0.00012 1.64394 A15 2.02371 0.00000 0.00000 -0.00003 -0.00003 2.02368 A16 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A19 1.54594 0.00000 0.00000 0.00011 0.00011 1.54605 A20 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A21 1.78504 0.00000 0.00000 -0.00020 -0.00020 1.78483 A22 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90154 0.00001 0.00000 0.00001 0.00001 1.90156 A25 1.86838 0.00000 0.00000 0.00001 0.00001 1.86838 A26 1.54618 0.00000 0.00000 -0.00013 -0.00013 1.54605 A27 1.78471 0.00000 0.00000 0.00012 0.00012 1.78483 A28 2.22083 0.00000 0.00000 0.00005 0.00005 2.22089 A29 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A30 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A31 1.92278 0.00000 0.00000 -0.00004 -0.00004 1.92274 A32 1.88593 0.00000 0.00000 0.00004 0.00004 1.88597 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A34 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A35 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A39 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A43 1.84728 0.00000 0.00000 -0.00007 -0.00007 1.84721 A44 1.84725 0.00000 0.00000 -0.00004 -0.00004 1.84721 A45 1.87262 0.00000 0.00000 -0.00002 -0.00002 1.87260 A46 1.91792 0.00000 0.00000 0.00003 0.00003 1.91795 A47 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A48 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A50 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15223 0.00000 0.00000 -0.00011 -0.00011 -1.15234 D2 -2.98727 0.00000 0.00000 0.00002 0.00002 -2.98724 D3 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D4 1.73982 0.00000 0.00000 -0.00012 -0.00012 1.73970 D5 -0.09522 0.00000 0.00000 0.00002 0.00002 -0.09520 D6 -2.81020 0.00000 0.00000 0.00001 0.00001 -2.81018 D7 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D8 2.89286 0.00000 0.00000 0.00012 0.00012 2.89298 D9 -2.89312 0.00000 0.00000 0.00014 0.00014 -2.89298 D10 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D11 -3.03978 0.00000 0.00000 -0.00009 -0.00009 -3.03987 D12 0.99666 0.00000 0.00000 -0.00015 -0.00015 0.99651 D13 -1.00137 0.00000 0.00000 -0.00008 -0.00008 -1.00145 D14 -0.92560 0.00000 0.00000 -0.00013 -0.00013 -0.92572 D15 3.11085 0.00000 0.00000 -0.00019 -0.00019 3.11066 D16 1.11281 0.00000 0.00000 -0.00011 -0.00011 1.11270 D17 1.11981 0.00000 0.00000 -0.00007 -0.00007 1.11975 D18 -1.12693 0.00000 0.00000 -0.00013 -0.00013 -1.12706 D19 -3.12496 0.00000 0.00000 -0.00005 -0.00005 -3.12502 D20 -0.55007 0.00000 0.00000 -0.00041 -0.00041 -0.55048 D21 -2.72500 0.00000 0.00000 -0.00042 -0.00042 -2.72543 D22 1.55852 0.00000 0.00000 -0.00043 -0.00043 1.55809 D23 1.21377 0.00000 0.00000 -0.00035 -0.00035 1.21342 D24 -0.96117 0.00000 0.00000 -0.00036 -0.00036 -0.96153 D25 -2.96083 0.00000 0.00000 -0.00037 -0.00037 -2.96120 D26 3.00574 0.00000 0.00000 -0.00040 -0.00040 3.00534 D27 0.83081 0.00000 0.00000 -0.00042 -0.00042 0.83039 D28 -1.16886 0.00000 0.00000 -0.00042 -0.00042 -1.16928 D29 1.15242 0.00000 0.00000 -0.00008 -0.00008 1.15234 D30 -1.73964 0.00000 0.00000 -0.00006 -0.00006 -1.73970 D31 2.98726 0.00000 0.00000 -0.00001 -0.00001 2.98724 D32 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D33 -0.58105 0.00000 0.00000 0.00009 0.00009 -0.58096 D34 2.81008 0.00000 0.00000 0.00011 0.00011 2.81018 D35 -0.99634 0.00000 0.00000 -0.00017 -0.00017 -0.99651 D36 3.04005 0.00000 0.00000 -0.00018 -0.00018 3.03987 D37 1.00158 0.00000 0.00000 -0.00013 -0.00013 1.00145 D38 -3.11048 0.00000 0.00000 -0.00018 -0.00018 -3.11066 D39 0.92591 0.00000 0.00000 -0.00019 -0.00019 0.92572 D40 -1.11256 0.00000 0.00000 -0.00014 -0.00014 -1.11270 D41 1.12720 0.00000 0.00000 -0.00014 -0.00014 1.12706 D42 -1.11960 0.00000 0.00000 -0.00015 -0.00015 -1.11975 D43 3.12512 0.00000 0.00000 -0.00010 -0.00010 3.12502 D44 2.72593 0.00000 0.00000 -0.00050 -0.00050 2.72543 D45 -1.55756 0.00000 0.00000 -0.00053 -0.00053 -1.55809 D46 0.55096 0.00000 0.00000 -0.00048 -0.00048 0.55048 D47 0.96189 0.00000 0.00000 -0.00036 -0.00036 0.96153 D48 2.96158 0.00000 0.00000 -0.00038 -0.00038 2.96120 D49 -1.21308 0.00000 0.00000 -0.00034 -0.00034 -1.21342 D50 -0.83000 0.00000 0.00000 -0.00039 -0.00039 -0.83039 D51 1.16970 0.00000 0.00000 -0.00042 -0.00042 1.16928 D52 -3.00497 0.00000 0.00000 -0.00037 -0.00037 -3.00534 D53 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D54 1.77280 0.00000 0.00000 0.00005 0.00005 1.77285 D55 -1.91800 0.00000 0.00000 0.00006 0.00006 -1.91794 D56 -1.77288 0.00000 0.00000 0.00003 0.00003 -1.77285 D57 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D58 2.59249 0.00000 0.00000 -0.00010 -0.00010 2.59240 D59 1.91797 0.00000 0.00000 -0.00003 -0.00003 1.91794 D60 -2.59222 0.00000 0.00000 -0.00018 -0.00018 -2.59239 D61 0.00017 -0.00001 0.00000 -0.00016 -0.00016 0.00000 D62 2.16040 0.00000 0.00000 0.00025 0.00025 2.16065 D63 -2.47202 0.00000 0.00000 0.00028 0.00028 -2.47174 D64 0.18683 0.00001 0.00000 0.00034 0.00034 0.18717 D65 -2.16051 0.00000 0.00000 -0.00014 -0.00014 -2.16065 D66 -0.18708 0.00000 0.00000 -0.00008 -0.00008 -0.18717 D67 2.47179 0.00000 0.00000 -0.00004 -0.00004 2.47174 D68 -0.00059 0.00000 0.00000 0.00059 0.00059 0.00000 D69 2.16669 0.00000 0.00000 0.00062 0.00062 2.16732 D70 -2.09795 0.00000 0.00000 0.00063 0.00063 -2.09732 D71 -2.16795 0.00000 0.00000 0.00064 0.00064 -2.16732 D72 -0.00067 0.00000 0.00000 0.00067 0.00067 0.00000 D73 2.01787 0.00000 0.00000 0.00068 0.00068 2.01855 D74 2.09667 0.00000 0.00000 0.00065 0.00065 2.09732 D75 -2.01923 0.00000 0.00000 0.00068 0.00068 -2.01855 D76 -0.00069 0.00000 0.00000 0.00069 0.00069 0.00000 D77 -0.30105 0.00000 0.00000 -0.00039 -0.00039 -0.30144 D78 1.78363 0.00000 0.00000 -0.00038 -0.00038 1.78325 D79 -2.37566 0.00000 0.00000 -0.00037 -0.00037 -2.37604 D80 0.30114 0.00000 0.00000 0.00030 0.00030 0.30144 D81 -1.78352 0.00000 0.00000 0.00027 0.00027 -1.78325 D82 2.37578 0.00000 0.00000 0.00026 0.00026 2.37604 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001176 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-9.188377D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.301 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3009 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3928 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1302 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7631 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3166 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0008 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6716 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.487 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1835 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9457 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3204 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0005 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.665 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4754 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1973 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.95 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5406 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7621 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1317 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5757 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0504 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.275 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2463 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4617 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9505 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0501 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5897 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2566 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2443 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9519 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4634 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1671 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.056 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.825 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3248 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9626 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1835 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8255 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1633 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0599 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.963 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.184 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3233 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8413 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8397 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2935 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8887 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5626 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.89 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5607 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5834 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0179 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1577 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2855 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6841 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4557 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0125 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0079 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7489 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7637 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0069 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1663 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.1047 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3742 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0327 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2383 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7595 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1607 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5683 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0472 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5165 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1312 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2964 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5439 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0708 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6432 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.2164 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6017 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9707 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0288 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6738 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1571 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4545 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2919 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0055 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0859 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.182 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3863 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2174 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0506 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7451 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5837 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1484 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0559 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1842 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2418 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5675 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.112 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6861 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5046 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5553 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 67.0187 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.172 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0112 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5739 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8935 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5788 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0063 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.539 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8917 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5232 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0095 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.782 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6362 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7044 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.7883 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7191 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6229 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0339 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1425 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.2036 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.2147 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0383 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6156 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1301 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6935 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0396 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2487 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1943 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1153 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2542 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.188 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 136.122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-11\Freq\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\22-Feb- 2018\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\Title Card Required\\0,1\C,0.8970095388,-0.7142424653,1.474279 4766\C,1.154521113,-1.3575506427,0.277647805\C,1.1230916528,1.37484052 46,0.3107506128\C,0.8806917664,0.6969900313,1.4913592786\H,0.487885902 1,-1.2688638391,2.314963484\H,0.4589841945,1.2214813921,2.3450617787\C ,-0.7497010395,-0.691180148,-0.8290057392\H,-0.4638063144,-1.332658050 8,-1.6513199098\C,-0.765459317,0.6920548158,-0.8124116353\H,-0.4945575 901,1.3593893475,-1.6190772151\H,0.9702687369,2.4525440051,0.279808155 1\H,1.0266488908,-2.4374396444,0.2206156038\C,2.0764311401,0.810689264 ,-0.7221894375\H,1.8392658186,1.2132480684,-1.7161710995\H,3.085259582 7,1.1803224181,-0.4923330106\C,2.0940002853,-0.7467502292,-0.741378254 8\H,1.8650310562,-1.1299667197,-1.7448896041\H,3.1111235087,-1.0990833 666,-0.5211178897\O,-1.758706031,-1.1650889592,0.0060945937\O,-1.78461 06574,1.1227166025,0.0336914143\C,-2.5517529602,-0.0338514665,0.336614 8954\H,-3.4793758503,-0.0371397475,-0.2629451402\H,-2.7844694271,-0.04 93561904,1.4050308378\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.4905 865\RMSD=5.859e-09\RMSF=6.046e-06\ZeroPoint=0.1934432\Thermal=0.202931 2\Dipole=0.0361072,0.0055347,-0.4277855\DipoleDeriv=-0.1699659,0.20395 85,-0.108974,-0.0345798,-0.0071575,-0.0154109,-0.1765894,-0.0412404,-0 .0268175,0.1654289,-0.1531405,-0.0545528,-0.0066287,0.1140145,0.017617 5,0.0266802,0.0028313,0.0095412,0.1619394,0.1554787,-0.0503727,0.00709 15,0.1181574,-0.0161991,0.0270578,0.0003969,0.0091627,-0.1660981,-0.20 49051,-0.1143062,0.0351673,-0.0126202,0.0132231,-0.1767911,0.0376377,- 0.0256889,0.0705572,-0.0485054,0.1129606,-0.0155149,0.008536,0.0663364 ,0.0479369,0.0638201,-0.0551358,0.0690575,0.047122,0.1156206,0.0157028 ,0.0130753,-0.0620496,0.0497713,-0.061036,-0.0581848,0.6855113,0.25541 16,-0.050098,0.5509206,0.1446539,0.0119876,-0.4449937,-0.1186128,0.104 8159,0.0069563,-0.0453887,0.0162822,-0.0032819,0.0627273,-0.0370072,0. 0277558,-0.0915973,-0.0388714,0.703096,-0.2413902,-0.0558515,-0.527376 5,0.1241475,-0.0125623,-0.4606277,0.1089569,0.1072415,0.0058955,0.0437 866,0.0164407,0.0014284,0.0606337,0.0397767,0.0257483,0.0945708,-0.035 6853,0.0313636,-0.0102716,0.0277514,0.0168734,-0.1374345,-0.0044428,0. 0349703,-0.01779,0.0360394,0.0314392,0.0135303,0.02796,-0.0138033,-0.1 380001,0.0008809,0.0342228,0.0143716,0.0364784,0.1020337,-0.0001678,0. 0657305,0.0080074,-0.0011589,-0.0147953,-0.0149569,-0.1045009,0.181988 8,0.0284169,0.0459916,-0.0748013,0.0099168,-0.0210164,0.0603775,0.0281 341,0.1063783,-0.1451204,-0.199102,-0.1168163,0.0070537,-0.0181028,0.0 235609,-0.0138218,0.0082752,0.0127506,0.0197537,0.1022099,0.0009907,0. 0655202,-0.0051727,-0.0041031,0.0117463,-0.017389,0.0995796,0.1847564, 0.0296252,-0.0431485,-0.0747192,-0.0096172,-0.0182437,-0.0589138,0.030 1724,-0.1025828,-0.1491457,-0.2020376,0.1114765,0.0096212,0.0128379,0. 0264539,0.0140874,0.0091175,-0.0124858,0.0198428,-1.1957482,-0.0301058 ,0.1192837,-0.0514558,-0.5114908,-0.0646523,0.6449672,0.1107291,-0.234 3772,-1.1967432,0.0115807,0.118405,0.0203458,-0.509083,0.0607277,0.648 1698,-0.1026399,-0.2354391,1.309773,0.0085023,-0.0531574,0.0110838,0.6 171571,0.0006566,-0.2764342,-0.001875,0.5118863,-0.3253305,-0.0031012, -0.0650637,-0.0016492,0.0166617,0.000386,-0.184035,-0.000962,-0.076502 4,-0.0482782,-0.0008883,-0.000733,-0.0021931,0.0305292,0.0020515,0.108 8375,0.0033,-0.1405386\Polar=113.4506618,0.1802933,96.1887515,1.168353 2,0.0266576,95.1251024\PG=C01 [X(C9H12O2)]\NImag=1\\0.20875694,0.04054 096,0.65205622,-0.18546525,-0.01026041,0.66815992,-0.07477703,0.036618 87,0.09183511,0.22387737,0.01883114,-0.16989597,-0.13203683,0.06024437 ,0.66525483,0.07023930,-0.07639659,-0.29947873,-0.19999000,0.13028911, 0.51394444,0.00161687,0.01653350,0.00449804,-0.01116767,0.00152899,-0. 01652955,0.22688444,-0.00579843,-0.03621635,0.02536810,-0.00126511,-0. 00522482,0.00741649,-0.06562238,0.66869591,-0.01224007,0.06746433,0.02 542692,-0.01640685,-0.00689752,-0.04222073,-0.19855256,-0.13111608,0.5 0751229,-0.06747571,0.02220734,0.02922506,0.00184321,0.00692229,-0.010 51108,-0.07352600,-0.01823758,0.06799228,0.21081380,-0.01743300,-0.304 13666,0.02788729,-0.01580001,-0.03415644,-0.06915627,-0.03652464,-0.17 633265,0.08097859,-0.04623474,0.64965966,0.02943368,-0.03186221,-0.111 78122,0.00471096,-0.02670301,0.02313458,0.08786959,0.13710515,-0.29429 226,-0.18675098,0.00552220,0.66851070,-0.07601937,-0.06192253,0.090299 07,0.00194654,-0.00318299,0.00680871,0.00597643,-0.00045180,0.00245972 ,0.00140240,0.00467851,-0.00010907,0.07085392,-0.05715775,-0.13072326, 0.10815969,0.00833431,0.01078989,-0.01294036,0.00061268,-0.00559104,-0 .00236681,-0.01238992,-0.01178860,0.02689888,0.06037332,0.13649246,0.0 8696377,0.10666142,-0.22213569,0.01390304,0.01564482,-0.01558148,0.002 77014,-0.00078534,0.00269170,-0.00106399,-0.00069610,0.00394390,-0.098 64605,-0.11726099,0.23299551,0.00121715,-0.00439276,0.00040596,0.00597 628,0.00066153,0.00242034,0.00207629,0.00281955,0.00657899,-0.07876751 ,0.06084826,0.09425329,-0.00244114,0.00031158,-0.00166117,0.07364622,0 .01270784,-0.01096223,-0.02725801,-0.00041002,-0.00566205,0.00222147,- 0.00887590,0.01070498,0.01373148,0.05616200,-0.12289379,-0.10364671,-0 .00035726,0.00126485,0.00030364,-0.05933733,0.12815796,-0.00077177,0.0 0030970,0.00329946,0.00274251,0.00064690,0.00276494,0.01404788,-0.0146 8377,-0.01562016,0.09077142,-0.10222525,-0.22721009,-0.00166255,-0.000 31251,0.00003941,-0.10277335,0.11241817,0.23853417,-0.00100679,-0.0328 5484,-0.03343218,0.03370239,-0.00655589,0.04695644,0.01109068,-0.00465 074,0.02285660,0.00299855,0.03026198,-0.01065664,-0.00178685,-0.000553 86,0.00013608,-0.00102170,0.00060815,-0.00049206,0.27026698,-0.0035409 8,0.04054920,0.03372260,-0.04062952,-0.00969775,-0.05290227,-0.0339624 6,-0.00421381,-0.05094664,-0.00690217,-0.04509587,0.02474916,0.0027155 9,0.00023449,0.00148572,0.00246767,-0.00013311,0.00159657,0.00813527,0 .68695698,-0.00434036,-0.02646448,-0.02657170,0.02456993,-0.00433827,0 .01909448,0.00934818,-0.00070621,0.01300325,-0.00334963,0.01606583,-0. 01569629,-0.00160426,0.00034761,-0.00128908,-0.00082834,0.00028726,-0. 00041482,-0.23782253,0.18440026,0.44255088,-0.00076163,0.00431047,0.00 426050,-0.00768792,-0.00162376,-0.01219534,-0.00309553,0.00039009,-0.0 0640926,-0.00179234,-0.00617476,0.00145537,0.00023386,0.00017911,0.000 05264,0.00028671,-0.00000878,0.00020610,-0.04300211,0.02814101,0.06597 733,0.06393457,0.00053613,-0.00151622,-0.00149649,0.00334373,0.0017149 6,0.00404933,0.00116435,-0.00055902,0.00155574,0.00030988,0.00167257,0 .00003411,-0.00006181,-0.00001340,0.00002190,-0.00011382,-0.00001088,- 0.00006973,0.04059271,-0.16614118,-0.14579695,-0.04620779,0.16542837,- 0.00059248,0.00425048,0.00399105,-0.00721594,-0.00101118,-0.01116951,- 0.00192040,0.00039099,-0.00465323,-0.00133739,-0.00472336,0.00122935,0 .00033709,0.00005842,0.00011893,0.00019264,0.00002541,0.00016190,0.082 70146,-0.15445299,-0.20851699,-0.07834366,0.14916870,0.22000016,0.0035 1240,-0.02890755,-0.01079939,0.01021756,0.00445302,0.02180426,0.032624 03,0.00641491,0.04592041,-0.00183076,0.03267888,-0.03188281,-0.0009497 5,-0.00061589,-0.00046979,-0.00173901,0.00050365,0.00018173,-0.0585954 8,0.05717430,-0.00348710,0.00291597,0.00883080,-0.00263813,0.27070667, 0.00808315,-0.04458839,-0.02568705,0.03406796,-0.00457608,0.05100180,0 .04100726,-0.01000147,0.05326617,0.00267554,0.04151550,-0.03283400,-0. 00246350,-0.00015838,-0.00159901,-0.00272470,0.00022743,-0.00144660,-0 .05052510,-0.34523320,-0.02212539,0.00948322,-0.00606810,0.00925613,-0 .01208039,0.69532383,-0.00278498,-0.01682572,-0.01669710,0.01015447,0. 00049339,0.01423931,0.02546430,0.00419643,0.02048228,-0.00489463,0.027 98819,-0.02671702,-0.00087897,-0.00030028,-0.00045938,-0.00166315,-0.0 0034796,-0.00133416,-0.00521209,0.01565421,-0.07935357,0.00183427,-0.0 2172529,0.00781794,-0.23388643,-0.18368524,0.43374749,-0.00192613,0.00 605910,0.00160533,-0.00306154,-0.00029353,-0.00638326,-0.00764559,0.00 170188,-0.01206894,-0.00065042,-0.00439608,0.00412295,0.00028383,0.000 01068,0.00020473,0.00023718,-0.00017456,0.00004900,0.00332826,-0.00930 614,0.00111814,-0.00142122,0.00032661,-0.00093307,-0.04144888,-0.02672 919,0.06195505,0.06181960,-0.00035769,0.00169104,0.00001006,-0.0011753 9,-0.00054709,-0.00160178,-0.00338173,0.00174583,-0.00401538,-0.000503 83,-0.00155846,0.00145958,0.00011579,-0.00000911,0.00007023,0.00005938 ,-0.00001414,-0.00002386,-0.00854985,-0.00677467,0.02141412,-0.0003327 1,-0.00014692,-0.00081205,-0.03958103,-0.17493109,0.14808050,0.0455723 3,0.17473780,-0.00145352,0.00469855,0.00134286,-0.00194081,-0.00033540 ,-0.00469723,-0.00731737,0.00115786,-0.01123888,-0.00050590,-0.0043948 6,0.00392108,0.00019571,-0.00002506,0.00016285,0.00033992,-0.00005369, 0.00011712,-0.00263096,-0.00966098,0.00810785,-0.00095903,0.00080165,- 0.00062244,0.07817473,0.15711032,-0.20127419,-0.07379758,-0.15201453,0 .21279819,0.00701023,-0.00179975,0.00096657,0.00010125,-0.00197832,0.0 0094652,-0.04260878,0.04037351,0.00820869,0.00276496,-0.00352083,0.000 22583,0.00033673,0.00008829,0.00014035,-0.00381884,-0.00081182,-0.0016 8031,-0.00135895,0.00215625,-0.00111174,0.00019786,-0.00027286,0.00005 703,-0.00136547,-0.00827080,-0.00185918,0.00042995,0.00027386,0.000280 15,0.04083673,0.00085643,0.00055196,0.00328671,0.00019504,0.00044246,- 0.00010250,0.04474520,-0.32700016,0.01203857,0.00228262,-0.01189601,-0 .00257350,0.00014840,-0.00066225,-0.00012142,-0.00116960,0.00084553,-0 .00008446,0.00034114,0.00020338,-0.00028346,0.00003834,-0.00005997,0.0 0001177,0.00065098,-0.00179438,-0.00024589,-0.00032281,0.00009238,-0.0 0057118,-0.04752860,0.34570983,0.00400758,0.00096289,-0.00471145,0.000 65050,-0.00057830,-0.00085412,0.00847090,0.00549818,-0.05210059,-0.003 19253,0.03103078,0.00376633,0.00009157,0.00174377,0.00018019,-0.002215 03,-0.00069551,0.00038164,-0.00058654,0.00061570,-0.00028823,0.0002206 9,-0.00013648,0.00009714,-0.00060941,-0.00392415,-0.00047106,0.0001116 7,-0.00006104,-0.00001916,-0.01030242,-0.01189642,0.05238287,0.0027269 6,0.00384148,0.00026207,-0.04078544,-0.03394664,0.00765405,0.00006084, 0.00194691,0.00098944,0.00698769,0.00192109,0.00108386,-0.00386367,0.0 0074374,-0.00166264,0.00034180,-0.00006972,0.00013596,-0.00153510,0.00 831662,-0.00165952,0.00042822,-0.00027273,0.00025970,-0.00130096,-0.00 216103,-0.00116973,0.00019218,0.00027731,0.00006384,-0.00034183,-0.000 21228,-0.00029918,0.03879273,-0.00188299,-0.01116128,0.00221713,-0.038 32591,-0.32823193,-0.01850851,-0.00021919,0.00046533,0.00015657,-0.000 80565,0.00067462,-0.00313237,0.00111418,0.00087195,0.00005684,-0.00012 838,-0.00062748,0.00010502,-0.00062980,-0.00171451,0.00017111,0.000328 21,0.00007781,0.00058024,-0.00036194,0.00015328,0.00026844,-0.00003766 ,-0.00005754,-0.00001418,0.00021129,0.00000576,0.00010725,0.04067952,0 .34700135,-0.00252127,-0.03145841,0.00306867,0.00766351,-0.01196656,-0 .05268891,0.00063168,0.00062411,-0.00083743,0.00400600,-0.00074079,-0. 00481002,-0.00220243,0.00065560,0.00040014,0.00012880,-0.00176082,0.00 014058,-0.00071044,0.00387266,-0.00036975,0.00011760,0.00006591,-0.000 00389,-0.00058036,-0.00061619,-0.00029578,0.00021651,0.00013769,0.0001 0005,-0.00029136,-0.00011600,0.00008656,-0.00958886,0.01876563,0.05312 782,-0.00060898,-0.00153962,-0.00389737,0.00293962,-0.02021443,0.00084 621,-0.11039193,0.03165770,0.06872369,-0.00180137,0.00420354,0.0026047 9,-0.00089898,0.00019311,-0.00059409,0.00502696,0.00112081,-0.00049533 ,-0.00317238,0.00603741,-0.00158901,0.00082817,-0.00031459,0.00049521, -0.01788598,-0.00592775,-0.00117141,0.00065921,0.00021413,0.00166903,- 0.00096633,-0.00064065,0.00110239,-0.00271917,-0.00108828,0.00287520,0 .52630821,-0.00080567,-0.00446817,-0.00484712,-0.00999270,-0.01746149, 0.01109537,0.02945456,-0.10675673,-0.01906617,-0.00988449,0.01837811,0 .00312818,0.00069339,-0.00025122,-0.00042151,0.00128086,-0.00094169,0. 00369200,0.00004966,0.00055199,-0.00075490,-0.00030162,-0.00010729,-0. 00039227,-0.00220140,0.00061191,0.00088795,0.00076128,-0.00007630,0.00 032460,0.02144709,-0.00781458,-0.02088546,0.00209097,0.00066564,0.0015 4517,0.02326820,0.46002132,-0.00271250,-0.00695414,-0.00357923,-0.0036 8942,0.02156856,0.00763667,0.05890853,-0.02755003,-0.12904587,0.020902 80,-0.00305406,-0.02744974,-0.00028419,-0.00038164,0.00009861,0.004402 27,0.00327803,-0.00137742,-0.00133636,0.00290120,-0.00113859,0.0003260 3,-0.00019206,0.00024428,-0.00207642,-0.00296947,-0.00081756,-0.002776 06,-0.00020800,0.00036322,0.00004427,0.00171030,0.00229243,0.00400493, 0.00129245,-0.00181408,0.03234682,-0.03637849,0.54873704,0.00012270,0. 00017515,-0.00015660,-0.00017190,-0.00070573,0.00002581,0.00273933,-0. 00994945,0.02225715,-0.00118042,0.00273715,0.00280733,0.00000587,-0.00 003291,-0.00004510,-0.00061528,-0.00061807,0.00092183,-0.00015619,-0.0 0035907,-0.00038349,-0.00019129,-0.00005612,0.00000382,-0.00009421,0.0 0009325,0.00286832,-0.00036009,0.00040810,-0.00048543,0.00044626,-0.00 001753,-0.00102823,-0.00015945,-0.00009763,0.00000525,-0.06230351,0.02 067628,-0.05490418,0.06857259,-0.00010437,-0.00099448,-0.00066456,0.00 178172,-0.00323001,-0.00067157,-0.00494404,0.00610905,-0.00958140,0.00 217235,0.00089012,-0.00190863,-0.00011413,0.00011758,0.00002288,0.0004 3688,0.00029087,-0.00031535,0.00013175,0.00006320,0.00038870,-0.000020 16,-0.00009312,-0.00001051,-0.00005291,-0.00011847,-0.00038649,-0.0003 9048,0.00011232,-0.00005016,-0.00053370,0.00039719,0.00036852,-0.00055 016,-0.00058821,0.00092436,0.02100607,-0.08255293,0.08136479,-0.023558 09,0.08994536,-0.00024505,-0.00112719,0.00050212,0.00073583,0.00010338 ,0.00061408,-0.00311856,0.00883733,-0.02103591,0.00182103,-0.00385563, -0.00270533,-0.00011966,0.00012391,-0.00004500,0.00119189,0.00086671,- 0.00063007,-0.00062826,0.00072343,-0.00001575,0.00005643,0.00005240,0. 00022948,-0.00210750,0.00024656,-0.00029950,0.00156126,0.00007040,0.00 085489,0.00033727,-0.00041314,0.00065483,-0.00029533,0.00003083,-0.000 18905,-0.05301646,0.08273680,-0.25446254,0.05607636,-0.08688930,0.2785 7981,0.00027921,-0.00222571,-0.00103160,0.00064896,0.00053447,0.001242 22,-0.02095214,-0.00487177,0.00267226,0.00073680,0.00350482,-0.0022742 4,-0.00012560,-0.00000453,-0.00003263,0.00054946,0.00011468,0.00026957 ,-0.00051271,0.00239153,-0.00078205,0.00012391,-0.00009416,0.00016082, -0.00098969,-0.00138314,0.00078997,0.00060236,0.00011169,0.00030619,0. 00031775,0.00047604,0.00017535,-0.00012004,0.00007710,-0.00010016,-0.2 6059988,-0.07943695,-0.05509512,-0.00762880,-0.00194656,-0.00341623,0. 28439582,0.00037583,0.00093476,0.00096714,0.00099446,-0.00319224,-0.00 281557,0.01069917,0.00524344,0.00106514,0.00060435,-0.00141443,0.00086 585,-0.00000798,0.00005593,0.00010520,-0.00048604,-0.00008505,-0.00008 066,0.00060969,-0.00090644,0.00037892,0.00012951,0.00005628,0.00001625 ,0.00111315,0.00077139,-0.00037577,-0.00037061,-0.00006221,-0.00024710 ,-0.00059880,0.00010656,0.00029504,-0.00147129,-0.00019846,0.00053721, -0.07467641,-0.07133161,-0.01714720,0.01104104,0.00392445,0.00250677,0 .07967064,0.08458100,-0.00010337,0.00068041,0.00109521,-0.00003175,0.0 0036394,-0.00126874,0.02406536,0.00777496,0.00033797,0.00081764,-0.002 55122,0.00123402,0.00010550,0.00002198,0.00004171,-0.00103084,-0.00020 353,-0.00029202,0.00032423,-0.00098337,0.00015059,-0.00008741,0.000135 89,0.00003196,0.00038378,0.00108391,-0.00036961,0.00053513,-0.00014317 ,0.00032721,-0.00065157,-0.00007350,0.00060421,0.00011676,0.00000717,0 .00013345,-0.05162409,-0.01716975,-0.06074349,-0.02992122,-0.00939926, -0.00776358,0.05567755,0.02039854,0.06434428,-0.00190029,-0.00473263,0 .00254526,-0.10890419,-0.03333509,0.06745497,0.00224243,0.02064462,0.0 0160818,-0.00066820,0.00172939,-0.00396879,0.00508381,-0.00097311,-0.0 0043548,-0.00087991,-0.00019315,-0.00060857,-0.01806941,0.00552705,-0. 00101351,0.00067666,-0.00023701,0.00167353,-0.00303590,-0.00607968,-0. 00175229,0.00081363,0.00032391,0.00049479,-0.00269678,0.00094170,0.002 93657,-0.00049643,0.00079210,0.00064267,-0.07245183,0.00506283,0.00118 702,-0.00083317,0.00699473,-0.00007250,0.00187955,-0.02702698,-0.00003 943,0.52741407,0.00890905,0.01845791,-0.00196045,-0.03089598,-0.109379 18,0.02114323,0.01052487,-0.01595002,-0.01164815,0.00096106,-0.0046939 1,0.00472993,-0.00125116,-0.00082786,-0.00368826,-0.00070063,-0.000290 84,0.00039851,0.00182520,0.00074272,-0.00087923,-0.00067597,-0.0000951 5,-0.00029735,-0.00010243,0.00046153,0.00075683,0.00031562,-0.00010710 ,0.00039541,-0.00226407,0.00070471,-0.00141682,-0.02126709,-0.00875156 ,0.02064967,-0.00310095,-0.16115105,0.00214688,-0.00048359,-0.01192547 ,-0.00253592,0.00222810,-0.01594634,0.00150363,-0.02249921,0.45724857, 0.02102962,0.00465346,-0.02741749,0.05750772,0.02938954,-0.12790320,-0 .00294198,-0.02220956,0.00681770,-0.00284960,0.00685843,-0.00329297,0. 00444533,-0.00316131,-0.00154331,-0.00030909,0.00036576,0.00011806,-0. 00208546,0.00295705,-0.00077337,-0.00280317,0.00013330,0.00035942,-0.0 0127191,-0.00288810,-0.00118794,0.00032924,0.00019093,0.00025781,0.003 97453,-0.00113693,-0.00187615,-0.00042981,-0.00197793,0.00275430,0.001 14840,-0.00409345,-0.08150467,0.00172315,0.02614937,0.00296597,-0.0000 9031,-0.00649331,-0.00019119,0.03098719,0.03485866,0.55037728,-0.00106 491,-0.00284234,0.00269398,0.00241915,0.00931010,0.02224817,-0.0001471 0,0.00077352,0.00002897,0.00012375,-0.00014597,-0.00017416,-0.00061860 ,0.00057405,0.00092795,0.00000261,0.00003127,-0.00004386,-0.00009928,- 0.00016295,0.00286162,-0.00035921,-0.00040791,-0.00049439,-0.00016247, 0.00036202,-0.00036715,-0.00019317,0.00005367,0.00000534,-0.00017462,0 .00010609,0.00002835,0.00043270,0.00004297,-0.00101796,-0.00069219,0.0 0067600,0.00233245,0.00142818,-0.00028065,0.00032963,0.00033937,-0.000 57842,0.00033937,-0.06146573,-0.01895364,-0.05371663,0.06763253,-0.002 25654,0.00063266,0.00205431,0.00494273,0.00640167,0.01074701,-0.001727 13,-0.00325603,0.00057453,0.00013749,-0.00103893,0.00062272,-0.0004872 7,0.00030616,0.00035879,0.00011429,0.00012444,-0.00001969,0.00010434,- 0.00012127,0.00045788,0.00034062,0.00011162,0.00002048,-0.00012183,0.0 0009572,-0.00039523,0.00001698,-0.00009060,0.00000316,0.00056491,-0.00 054906,-0.00093109,0.00052550,0.00040831,-0.00039924,-0.00677165,-0.01 147799,-0.02644945,0.00027049,0.00146269,-0.00023172,0.00017842,-0.003 99891,-0.00066202,-0.01933236,-0.07948961,-0.07824216,0.02179578,0.086 76866,0.00167322,0.00398269,-0.00256301,-0.00280917,-0.00823781,-0.021 01200,0.00069731,-0.00018353,0.00062413,-0.00026799,0.00108176,0.00054 644,0.00120120,-0.00081657,-0.00064233,-0.00011372,-0.00012252,-0.0000 4842,-0.00210230,-0.00029188,-0.00029687,0.00157410,-0.00005186,0.0008 5635,-0.00061452,-0.00073492,-0.00004315,0.00005815,-0.00005913,0.0002 2873,-0.00028069,-0.00004704,-0.00021313,0.00034162,0.00041493,0.00065 527,-0.00029345,0.00217671,0.00237328,0.00033159,0.00021876,0.00230642 ,0.00070213,0.00002406,0.00039537,-0.05181090,-0.07957818,-0.25833578, 0.05484898,0.08337954,0.28268072,0.00082585,-0.00339560,-0.00233563,-0 .02077983,0.00421306,0.00281494,0.00068347,-0.00047642,0.00116507,0.00 023662,0.00223130,-0.00095435,0.00054021,-0.00010626,0.00026524,-0.000 12555,0.00000106,-0.00003018,-0.00099557,0.00132306,0.00081270,0.00059 667,-0.00010364,0.00029869,-0.00044482,-0.00236095,-0.00083023,0.00012 472,0.00009164,0.00016348,-0.00015128,-0.00007427,-0.00008982,0.000316 51,-0.00047587,0.00017034,0.00131323,-0.00183477,-0.00028474,0.0003263 6,-0.00009621,0.00070005,0.00279079,-0.00082451,0.00033406,-0.26408550 ,0.07644802,-0.05340253,-0.00745043,0.00178147,-0.00331750,0.28799716, -0.00057271,-0.00154911,-0.00098455,-0.01188246,0.00529762,-0.00087211 ,-0.00090690,-0.00329328,0.00279716,-0.00038906,0.00101875,-0.00099170 ,0.00052546,-0.00008252,0.00009186,0.00000119,0.00005920,-0.00010557,- 0.00116432,0.00079182,0.00042257,0.00037239,-0.00006537,0.00024466,-0. 00060657,-0.00098807,-0.00042406,-0.00012551,0.00005911,-0.00001188,0. 00147064,-0.00015357,-0.00054815,0.00061843,0.00011692,-0.00030384,0.0 2741627,-0.01549008,0.00607388,0.00066644,-0.00399305,-0.00011490,0.00 085150,0.00125317,-0.00018078,0.07160645,-0.06873194,0.01563930,-0.010 55260,0.00355533,-0.00229490,-0.07646278,0.08202143,0.00074231,0.00250 699,0.00127397,0.02397060,-0.00711407,0.00011439,-0.00004522,-0.000415 02,-0.00121201,-0.00009719,-0.00068907,0.00105648,-0.00102362,0.000184 58,-0.00028614,0.00010651,-0.00001903,0.00003883,0.00037979,-0.0010486 0,-0.00038511,0.00054072,0.00014647,0.00033708,0.00028804,0.00096479,0 .00016504,-0.00008737,-0.00013733,0.00002835,0.00015395,-0.00001139,0. 00012022,-0.00063883,0.00004668,0.00059980,0.00066859,-0.00188516,-0.0 0007866,0.00034066,0.00056014,0.00040644,0.00035079,0.00017246,0.00183 035,-0.05005517,0.01573763,-0.05986005,-0.03039507,0.00899880,-0.00757 527,0.05404525,-0.01862242,0.06330545,-0.00209400,0.00730436,0.0083407 7,-0.01368911,-0.00429230,-0.00279340,-0.00054254,0.00061977,-0.003107 16,0.00118987,-0.00515392,-0.00081546,0.00020441,-0.00011589,-0.000365 38,0.00002102,-0.00043776,-0.00017870,-0.13055978,-0.06920997,0.093415 58,-0.01485509,-0.00568335,0.00759984,-0.02666684,-0.02036874,0.032001 09,0.00476550,-0.00054712,0.00081855,-0.00001733,-0.00033500,0.0000027 2,0.00075557,0.00047624,0.00049240,0.00058136,0.00083549,0.00023279,0. 00018037,-0.00018865,0.00007252,-0.00001315,-0.00020804,-0.00028087,-0 .00258135,0.00161421,-0.00180599,0.00010368,-0.00021440,0.00038379,-0. 00174761,-0.00096774,0.00112034,0.32073538,0.00077393,-0.00234046,-0.0 0252592,0.00434550,0.00163560,0.00257174,0.00239065,0.00010459,0.00446 691,0.00186686,0.00350910,-0.00166304,-0.00050968,0.00012664,-0.000651 77,-0.00019932,0.00003467,-0.00005104,-0.03263308,-0.10976389,0.022163 40,0.01518917,0.01143848,-0.00606551,-0.02196908,-0.04337965,0.0153712 7,0.00001103,-0.00393653,-0.00272251,-0.00015617,0.00030643,-0.0000534 3,-0.00145853,0.00084653,-0.00049740,-0.00056427,-0.00021355,-0.000354 17,0.00004196,0.00000880,-0.00011814,-0.00038280,0.00018521,0.00016615 ,0.00042690,-0.00034093,-0.00080039,0.00023998,0.00024195,0.00090007,0 .00010074,0.00017700,0.00047136,-0.01921599,0.35354617,-0.00206914,0.0 0470787,0.00058445,-0.00204308,-0.00037950,-0.00229863,-0.00381603,-0. 00145754,-0.00282004,0.00198156,-0.00103123,0.00651401,0.00030267,-0.0 0069984,0.00124319,0.00036662,0.00021581,0.00027862,0.07915327,0.04544 649,-0.10821458,0.01891394,0.01169877,-0.00960419,0.03818427,0.0308759 8,-0.01537437,0.00007705,0.00045039,0.00139392,0.00022181,-0.00001840, -0.00005976,0.00050138,-0.00059171,-0.00007806,0.00046901,0.00032371,0 .00011179,-0.00006211,0.00004945,0.00001089,0.00035989,-0.00011391,0.0 0007268,-0.00007204,-0.00007565,0.00076029,-0.00030341,0.00002958,-0.0 0029049,0.00045928,0.00019862,-0.00024734,-0.16355091,-0.04027495,0.18 461147,0.00111188,0.00512097,-0.00072478,-0.00047930,-0.00055826,-0.00 302169,-0.01369787,0.00400929,-0.00263627,-0.00190864,-0.00749543,0.00 810312,0.00000651,0.00044127,-0.00016905,0.00019016,0.00012717,-0.0003 7656,-0.02761428,0.01992513,0.03283109,0.00474914,0.00072743,0.0007743 1,-0.13281929,0.06640267,0.09554786,-0.01461463,0.00490540,0.00758436, 0.00073628,-0.00048889,0.00047051,-0.00002822,0.00032712,0.00000934,-0 .00253490,-0.00161808,-0.00186720,0.00010519,0.00020115,0.00040865,-0. 00176719,0.00089530,0.00115373,0.00058746,-0.00082289,0.00020383,0.000 17783,0.00019026,0.00007402,-0.00002689,0.00021021,-0.00027196,0.02155 933,-0.00765928,-0.00924980,0.31980407,-0.00196864,0.00351706,0.001571 89,-0.00231084,0.00011097,-0.00446262,-0.00464698,0.00167929,-0.002539 91,-0.00071553,-0.00247132,0.00264125,0.00018926,0.00005326,0.00004128 ,0.00050453,0.00010903,0.00061632,0.02137359,-0.04131811,-0.01527519,0 .00018448,-0.00397230,0.00261228,0.03017342,-0.10592653,-0.02000141,-0 .01623641,0.01131682,0.00674334,0.00144424,0.00084280,0.00053105,0.000 14303,0.00031517,0.00006244,-0.00047384,-0.00040737,0.00072851,-0.0002 3433,0.00026351,-0.00087612,-0.00015581,0.00021061,-0.00043423,0.00057 087,-0.00022012,0.00035081,-0.00003656,0.00001027,0.00011966,0.0003689 5,0.00019944,-0.00016967,0.00975044,-0.06061995,-0.01716054,0.02240103 ,0.35250839,0.00191178,0.00099819,0.00657455,-0.00390258,0.00144137,-0 .00288706,-0.00215949,0.00042537,-0.00234684,-0.00197649,-0.00482078,0 .00052829,0.00037563,-0.00021259,0.00027399,0.00029852,0.00067942,0.00 127601,0.03940067,-0.03061894,-0.01648792,0.00009088,-0.00057805,0.001 44625,0.08093234,-0.04362481,-0.10982256,0.01879396,-0.01076463,-0.009 72239,0.00052157,0.00062556,-0.00005141,0.00022417,0.00003252,-0.00005 803,-0.00008401,0.00004610,0.00077943,-0.00030774,-0.00002290,-0.00031 209,0.00046080,-0.00017760,-0.00026222,0.00048940,-0.00032061,0.000111 99,-0.00006190,-0.00005093,0.00001277,0.00036653,0.00012505,0.00007118 ,-0.00941220,0.01530824,0.00740429,-0.16397646,0.04062297,0.18658968,0 .00016301,0.00218173,0.00117415,-0.00261036,0.00029850,-0.00114483,-0. 00267775,-0.00032037,-0.00115507,0.00022276,-0.00220592,0.00120421,-0. 00009595,-0.00007049,-0.00006646,-0.00009081,0.00007463,-0.00005736,-0 .03304048,0.01586642,0.02665983,-0.00054020,-0.00170025,-0.00177723,-0 .03169249,-0.01739999,0.02544580,-0.00071551,0.00177444,-0.00170224,0. 00030125,0.00001019,0.00004449,0.00029134,0.00000355,0.00004218,-0.000 37170,-0.00016330,0.00061419,-0.00028281,0.00004999,-0.00027662,0.0003 0836,0.00003049,-0.00016117,-0.00036592,0.00012925,0.00063484,-0.00028 208,-0.00004650,-0.00028012,0.00032039,-0.00001257,-0.00017147,-0.1290 2734,0.03518861,0.02378471,-0.12703012,-0.03543990,0.02279193,0.593265 44,0.00042340,-0.00001091,0.00362811,-0.00319365,-0.00048150,-0.000093 38,0.00316745,-0.00042354,0.00005412,-0.00040511,0.00001717,-0.0035995 0,0.00029933,-0.00022344,0.00033119,-0.00029282,-0.00021077,-0.0003314 0,0.04188892,0.00907441,-0.03518723,-0.00601344,-0.00225623,0.00151064 ,-0.04352352,0.00649360,0.03652512,0.00593157,-0.00199231,-0.00154053, -0.00043061,-0.00036388,-0.00009455,0.00044157,-0.00035400,0.00008441, 0.00037167,0.00043891,0.00072749,0.00001992,-0.00013526,-0.00010335,0. 00052024,-0.00029215,-0.00042318,-0.00038641,0.00044996,-0.00068599,-0 .00002214,-0.00014213,0.00008668,-0.00049664,-0.00031135,0.00040508,0. 05214854,-0.14008396,-0.00666527,-0.05226890,-0.14218724,0.00563246,0. 00288252,0.36744460,-0.00050976,0.00002529,-0.00001930,-0.00093234,-0. 00029613,0.00009741,-0.00086274,0.00026242,0.00010629,-0.00051968,-0.0 0003503,-0.00010772,-0.00015341,0.00040562,-0.00027261,-0.00015137,-0. 00040772,-0.00029072,0.03091613,-0.01441364,-0.02364360,0.00472405,0.0 0219212,-0.00251173,0.02955028,0.01584360,-0.02241734,0.00491680,-0.00 207192,-0.00260042,0.00012710,0.00005834,0.00008628,0.00013853,-0.0000 6562,0.00008667,-0.00015164,-0.00005175,-0.00062874,-0.00006031,-0.000 13666,0.00030065,-0.00037009,0.00011876,0.00028336,-0.00016243,0.00007 450,-0.00064409,-0.00006372,0.00012441,0.00030665,-0.00037918,-0.00014 142,0.00029049,0.01823274,-0.00033623,-0.07706737,0.01697261,-0.000822 16,-0.07692444,-0.02794883,-0.00392431,0.66756097,0.00020847,-0.000261 60,-0.00021769,0.00028865,-0.00034163,0.00093364,0.00030164,0.00032323 ,0.00093904,0.00019818,0.00026911,-0.00022975,-0.00001874,0.00003183,- 0.00002932,-0.00001899,-0.00003209,-0.00003017,0.00094404,0.00090374,- 0.00147903,-0.00037754,0.00009124,-0.00004811,0.00086405,-0.00079462,- 0.00133066,-0.00035484,-0.00009427,-0.00003782,0.00002229,-0.00001642, 0.00000677,0.00002432,0.00001569,0.00000799,-0.00021896,-0.00006058,-0 .00027368,0.00002255,-0.00001079,0.00004328,-0.00022248,0.00007287,0.0 0008939,-0.00022466,0.00006495,-0.00027603,0.00002186,0.00000961,0.000 04396,-0.00022395,-0.00008190,0.00008984,-0.02005546,0.01779125,-0.005 98104,-0.01883165,-0.01786757,-0.00633657,-0.20388962,-0.00053763,-0.1 0485686,0.23423058,-0.00017771,0.00012331,-0.00080327,0.00091145,0.000 12648,-0.00013472,-0.00092165,0.00010653,0.00014620,0.00018249,0.00010 092,0.00081135,-0.00004306,0.00002525,-0.00000396,0.00004143,0.0000239 2,0.00000340,-0.00430380,-0.00251640,0.00737421,0.00090155,-0.00017911 ,0.00053833,0.00443588,-0.00227891,-0.00746204,-0.00090806,-0.00019107 ,-0.00055114,0.00011460,0.00005355,0.00004013,-0.00011385,0.00005116,- 0.00003844,-0.00018653,-0.00012124,-0.00018961,-0.00002076,0.00002336, 0.00002004,-0.00014811,0.00007767,0.00010415,0.00018511,-0.00012052,0. 00018179,0.00002032,0.00002443,-0.00001951,0.00014186,0.00008200,-0.00 010076,0.03575503,-0.00888295,0.00299440,-0.03625414,-0.01001792,-0.00 368501,-0.00047459,-0.04503830,0.00004831,0.00053839,0.06204861,-0.000 12080,-0.00053550,-0.00044632,0.00057903,-0.00013138,0.00051766,0.0005 5397,0.00013459,0.00052433,-0.00012898,0.00054562,-0.00041371,0.000027 82,-0.00006170,0.00001985,0.00002745,0.00006246,0.00002147,-0.00241295 ,-0.00103696,0.00002773,0.00010045,-0.00008997,0.00031074,-0.00233001, 0.00092581,-0.00012746,0.00007673,0.00008038,0.00029981,-0.00004775,-0 .00003844,-0.00000610,-0.00005135,0.00003868,-0.00000607,-0.00003918,- 0.00001690,-0.00007509,0.00002231,-0.00000596,0.00003920,-0.00003481,0 .00001138,0.00002634,-0.00003510,0.00001491,-0.00007035,0.00002278,0.0 0000610,0.00003888,-0.00003106,-0.00001081,0.00002365,0.01191512,0.000 12922,0.01339406,0.01105148,-0.00041934,0.01330646,-0.11017088,-0.0000 1143,-0.14762028,0.11713550,0.00042331,0.13714614,0.00008316,-0.000018 98,-0.00005134,0.00015331,0.00003109,0.00017357,0.00015647,-0.00003095 ,0.00017569,0.00008278,0.00002127,-0.00005872,-0.00005588,0.00012665,- 0.00012280,-0.00005308,-0.00012481,-0.00012522,0.00019617,0.00299221,0 .00185618,-0.00088763,-0.00039683,0.00074667,0.00018133,-0.00290547,0. 00173976,-0.00086439,0.00034197,0.00073456,-0.00000133,0.00001388,0.00 000311,-0.00000054,-0.00001466,0.00000336,-0.00003867,0.00000295,-0.00 000221,0.00002771,0.00001626,-0.00003803,-0.00004064,0.00001258,-0.000 01079,-0.00003834,-0.00000271,-0.00000131,0.00002812,-0.00001521,-0.00 003968,-0.00004053,-0.00001385,-0.00001150,-0.00824691,0.00638161,0.02 237209,-0.00767489,-0.00701745,0.02155926,-0.06215939,-0.00052422,0.03 154411,0.00731027,0.00032414,-0.02610976,0.07188290,0.00001862,0.00004 936,-0.00034838,0.00010145,-0.00003796,0.00012271,-0.00009568,-0.00003 603,-0.00011747,-0.00001618,0.00004057,0.00034631,-0.00000006,-0.00000 739,0.00003258,-0.00000174,-0.00001085,-0.00003672,-0.00350113,-0.0055 3796,-0.00206057,0.00137083,0.00078416,-0.00091955,0.00369556,-0.00561 148,0.00195305,-0.00141603,0.00073987,0.00095828,0.00002167,0.00003130 ,0.00002808,-0.00002285,0.00003114,-0.00002718,0.00001006,-0.00004459, 0.00003623,0.00000351,0.00002250,-0.00005314,-0.00000970,0.00002738,-0 .00001672,-0.00001004,-0.00004383,-0.00003929,-0.00000260,0.00002061,0 .00005299,0.00000676,0.00002653,0.00001755,0.01843480,-0.00259931,-0.0 2852253,-0.01871852,-0.00399577,0.02893963,-0.00065644,-0.04941167,0.0 0354921,-0.00001280,0.00647923,-0.00001408,0.00080051,0.05908420,-0.00 007097,-0.00001764,0.00008204,-0.00006127,0.00008498,-0.00009762,-0.00 006198,-0.00008487,-0.00010290,-0.00007173,0.00001496,0.00009119,0.000 03419,-0.00006041,0.00004504,0.00003286,0.00005987,0.00004567,-0.00271 590,-0.00176879,0.00052146,0.00034678,0.00008058,-0.00015005,-0.002666 07,0.00155987,0.00060970,0.00031459,-0.00005146,-0.00012925,0.00001940 ,0.00000240,-0.00000154,0.00001894,-0.00000119,-0.00000223,0.00000670, 0.00000634,0.00007892,-0.00002913,-0.00000422,-0.00000597,0.00005971,- 0.00001158,-0.00001786,0.00000663,-0.00000919,0.00007776,-0.00002931,0 .00000423,-0.00000457,0.00005959,0.00001400,-0.00001714,0.00768182,-0. 00543388,-0.00032485,0.00710886,0.00551937,0.00050007,0.04251597,0.003 67483,-0.31437042,0.00183732,0.00030281,-0.01693094,-0.05433701,-0.003 88100,0.33010349\\-0.00000018,-0.00000417,0.00000422,0.00000158,-0.000 00248,0.00000408,0.00000719,-0.00000051,0.00000492,-0.00000074,0.00000 298,-0.00000367,-0.00000042,-0.00000030,-0.00000055,-0.00000187,-0.000 00041,-0.00000049,0.00001538,-0.00001142,-0.00000242,0.00000855,0.0000 0076,0.00000116,-0.00002066,0.00001765,-0.00001325,0.00000073,-0.00000 364,-0.00000155,-0.00000223,-0.00000112,-0.00000026,0.00000376,-0.0000 0025,-0.00000025,-0.00000357,0.00000020,0.00000033,0.00000279,-0.00000 031,0.00000062,0.00000020,-0.00000058,0.00000337,-0.00000143,0.0000011 1,0.00000086,-0.00000078,0.00000073,0.00000066,0.00000055,0.00000043,0 .00000156,-0.00002297,0.00000608,-0.00000342,0.00001328,0.00000459,0.0 0000154,-0.00000099,-0.00000970,0.00000455,0.00000350,-0.00000024,-0.0 0000311,-0.00000165,0.00000060,0.00000110\\\@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 1 hours 3 minutes 51.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Feb 22 22:28:43 2018.