Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039539/Gau-53203.inp" -scrdir="/home/scan-user-1/run/10039539/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 53204. 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 30-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.402159.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 -1.9195 -0.44892 0. C -3.64111 -1.10236 -1.09763 C -3.64084 -2.50324 -1.09908 C -0.98899 -2.50571 -0.80517 C -0.98976 -1.0994 -0.80407 H -3.38131 -0.38558 -1.85331 H -0.39541 -0.55337 -1.52972 H -0.39406 -3.0499 -1.53175 H -2.0792 0.625 -0.0918 H -3.38014 -3.21876 -1.85555 C -2.30996 -1.03455 1.33305 H -1.59123 -0.66314 2.09322 H -3.30143 -0.64533 1.64044 C -1.91772 -3.15856 -0.00201 H -2.07666 -4.23238 -0.09588 C -2.30938 -2.57551 1.33175 H -3.30076 -2.96599 1.63785 H -1.59088 -2.94768 2.09177 O -4.71046 -0.63885 -0.29974 O -4.70959 -2.96891 -0.30186 C -5.37407 -1.80461 0.257 H -5.23119 -1.80557 1.34522 H -6.41599 -1.80469 -0.09001 Add virtual bond connecting atoms C2 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C3 and C14 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H13 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1438 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5075 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0735 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.4124 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0734 calculate D2E/DX2 analytically ! ! R9 R(3,14) 2.1453 calculate D2E/DX2 analytically ! ! R10 R(3,20) 1.4123 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0854 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.3906 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0853 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1101 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.541 calculate D2E/DX2 analytically ! ! R18 R(13,22) 2.271 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.5074 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.2713 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4523 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 95.6403 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 98.0237 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 97.2584 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 120.6824 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 120.1807 calculate D2E/DX2 analytically ! ! A6 A(9,1,11) 114.799 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.7691 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 87.8532 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 102.6352 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 131.8325 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 109.2018 calculate D2E/DX2 analytically ! ! A12 A(6,2,19) 111.2095 calculate D2E/DX2 analytically ! ! A13 A(2,3,10) 131.864 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 107.7645 calculate D2E/DX2 analytically ! ! A15 A(2,3,20) 109.2076 calculate D2E/DX2 analytically ! ! A16 A(10,3,14) 87.8048 calculate D2E/DX2 analytically ! ! A17 A(10,3,20) 111.2115 calculate D2E/DX2 analytically ! ! A18 A(14,3,20) 102.6173 calculate D2E/DX2 analytically ! ! A19 A(5,4,8) 120.1466 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 117.9466 calculate D2E/DX2 analytically ! ! A21 A(8,4,14) 121.1534 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 117.9406 calculate D2E/DX2 analytically ! ! A23 A(1,5,7) 121.1542 calculate D2E/DX2 analytically ! ! A24 A(4,5,7) 120.1505 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 107.9305 calculate D2E/DX2 analytically ! ! A26 A(1,11,13) 109.9042 calculate D2E/DX2 analytically ! ! A27 A(1,11,16) 112.8081 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 105.7652 calculate D2E/DX2 analytically ! ! A29 A(12,11,16) 109.5665 calculate D2E/DX2 analytically ! ! A30 A(13,11,16) 110.5891 calculate D2E/DX2 analytically ! ! A31 A(11,13,22) 122.9944 calculate D2E/DX2 analytically ! ! A32 A(3,14,4) 95.6051 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 98.0384 calculate D2E/DX2 analytically ! ! A34 A(3,14,16) 97.2171 calculate D2E/DX2 analytically ! ! A35 A(4,14,15) 120.687 calculate D2E/DX2 analytically ! ! A36 A(4,14,16) 120.1966 calculate D2E/DX2 analytically ! ! A37 A(15,14,16) 114.8042 calculate D2E/DX2 analytically ! ! A38 A(11,16,14) 112.8072 calculate D2E/DX2 analytically ! ! A39 A(11,16,17) 110.5886 calculate D2E/DX2 analytically ! ! A40 A(11,16,18) 109.5675 calculate D2E/DX2 analytically ! ! A41 A(14,16,17) 109.9024 calculate D2E/DX2 analytically ! ! A42 A(14,16,18) 107.934 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.764 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 122.9924 calculate D2E/DX2 analytically ! ! A45 A(2,19,21) 107.4018 calculate D2E/DX2 analytically ! ! A46 A(3,20,21) 107.4028 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6733 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7415 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.2064 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7387 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.205 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8996 calculate D2E/DX2 analytically ! ! A53 A(13,22,17) 61.4481 calculate D2E/DX2 analytically ! ! A54 A(13,22,21) 103.8307 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 103.817 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 58.266 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -75.2728 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,19) 173.4663 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -179.61 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,6) 46.8511 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,19) -64.4098 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -63.1894 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) 163.2718 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,19) 52.0109 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -66.4818 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,7) 103.5796 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,4) -169.2903 calculate D2E/DX2 analytically ! ! D13 D(9,1,5,7) 0.7711 calculate D2E/DX2 analytically ! ! D14 D(11,1,5,4) 35.307 calculate D2E/DX2 analytically ! ! D15 D(11,1,5,7) -154.6316 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,12) -171.5771 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,13) -56.6877 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,16) 67.2295 calculate D2E/DX2 analytically ! ! D19 D(5,1,11,12) 87.5469 calculate D2E/DX2 analytically ! ! D20 D(5,1,11,13) -157.5637 calculate D2E/DX2 analytically ! ! D21 D(5,1,11,16) -33.6465 calculate D2E/DX2 analytically ! ! D22 D(9,1,11,12) -69.2289 calculate D2E/DX2 analytically ! ! D23 D(9,1,11,13) 45.6605 calculate D2E/DX2 analytically ! ! D24 D(9,1,11,16) 169.5777 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,10) -103.4794 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,14) -0.0004 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,20) 110.7632 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,10) 0.0573 calculate D2E/DX2 analytically ! ! D29 D(6,2,3,14) 103.5363 calculate D2E/DX2 analytically ! ! D30 D(6,2,3,20) -145.7001 calculate D2E/DX2 analytically ! ! D31 D(19,2,3,10) 145.7368 calculate D2E/DX2 analytically ! ! D32 D(19,2,3,14) -110.7842 calculate D2E/DX2 analytically ! ! D33 D(19,2,3,20) -0.0207 calculate D2E/DX2 analytically ! ! D34 D(1,2,19,21) -112.0734 calculate D2E/DX2 analytically ! ! D35 D(3,2,19,21) 2.0845 calculate D2E/DX2 analytically ! ! D36 D(6,2,19,21) 155.3006 calculate D2E/DX2 analytically ! ! D37 D(2,3,14,4) -58.2634 calculate D2E/DX2 analytically ! ! D38 D(2,3,14,15) 179.613 calculate D2E/DX2 analytically ! ! D39 D(2,3,14,16) 63.1929 calculate D2E/DX2 analytically ! ! D40 D(10,3,14,4) 75.2886 calculate D2E/DX2 analytically ! ! D41 D(10,3,14,15) -46.835 calculate D2E/DX2 analytically ! ! D42 D(10,3,14,16) -163.2551 calculate D2E/DX2 analytically ! ! D43 D(20,3,14,4) -173.4602 calculate D2E/DX2 analytically ! ! D44 D(20,3,14,15) 64.4162 calculate D2E/DX2 analytically ! ! D45 D(20,3,14,16) -52.0039 calculate D2E/DX2 analytically ! ! D46 D(2,3,20,21) -2.0516 calculate D2E/DX2 analytically ! ! D47 D(10,3,20,21) -155.3393 calculate D2E/DX2 analytically ! ! D48 D(14,3,20,21) 112.0948 calculate D2E/DX2 analytically ! ! D49 D(8,4,5,1) 170.1601 calculate D2E/DX2 analytically ! ! D50 D(8,4,5,7) -0.0049 calculate D2E/DX2 analytically ! ! D51 D(14,4,5,1) -0.0124 calculate D2E/DX2 analytically ! ! D52 D(14,4,5,7) -170.1774 calculate D2E/DX2 analytically ! ! D53 D(5,4,14,3) 66.4483 calculate D2E/DX2 analytically ! ! D54 D(5,4,14,15) 169.253 calculate D2E/DX2 analytically ! ! D55 D(5,4,14,16) -35.2737 calculate D2E/DX2 analytically ! ! D56 D(8,4,14,3) -103.6203 calculate D2E/DX2 analytically ! ! D57 D(8,4,14,15) -0.8156 calculate D2E/DX2 analytically ! ! D58 D(8,4,14,16) 154.6577 calculate D2E/DX2 analytically ! ! D59 D(1,11,13,22) 98.6225 calculate D2E/DX2 analytically ! ! D60 D(12,11,13,22) -145.1178 calculate D2E/DX2 analytically ! ! D61 D(16,11,13,22) -26.5767 calculate D2E/DX2 analytically ! ! D62 D(1,11,16,14) 0.0335 calculate D2E/DX2 analytically ! ! D63 D(1,11,16,17) -123.5019 calculate D2E/DX2 analytically ! ! D64 D(1,11,16,18) 120.2971 calculate D2E/DX2 analytically ! ! D65 D(12,11,16,14) -120.2256 calculate D2E/DX2 analytically ! ! D66 D(12,11,16,17) 116.239 calculate D2E/DX2 analytically ! ! D67 D(12,11,16,18) 0.038 calculate D2E/DX2 analytically ! ! D68 D(13,11,16,14) 123.5722 calculate D2E/DX2 analytically ! ! D69 D(13,11,16,17) 0.0368 calculate D2E/DX2 analytically ! ! D70 D(13,11,16,18) -116.1641 calculate D2E/DX2 analytically ! ! D71 D(11,13,22,17) 29.1352 calculate D2E/DX2 analytically ! ! D72 D(11,13,22,21) -69.2626 calculate D2E/DX2 analytically ! ! D73 D(3,14,16,11) -67.2234 calculate D2E/DX2 analytically ! ! D74 D(3,14,16,17) 56.6911 calculate D2E/DX2 analytically ! ! D75 D(3,14,16,18) 171.5801 calculate D2E/DX2 analytically ! ! D76 D(4,14,16,11) 33.5894 calculate D2E/DX2 analytically ! ! D77 D(4,14,16,17) 157.5039 calculate D2E/DX2 analytically ! ! D78 D(4,14,16,18) -87.6071 calculate D2E/DX2 analytically ! ! D79 D(15,14,16,11) -169.5686 calculate D2E/DX2 analytically ! ! D80 D(15,14,16,17) -45.6541 calculate D2E/DX2 analytically ! ! D81 D(15,14,16,18) 69.2349 calculate D2E/DX2 analytically ! ! D82 D(11,16,17,22) 26.5116 calculate D2E/DX2 analytically ! ! D83 D(14,16,17,22) -98.6848 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) 145.0529 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,13) -29.1063 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) 69.3144 calculate D2E/DX2 analytically ! ! D87 D(2,19,21,20) -3.2779 calculate D2E/DX2 analytically ! ! D88 D(2,19,21,22) 113.8352 calculate D2E/DX2 analytically ! ! D89 D(2,19,21,23) -119.4984 calculate D2E/DX2 analytically ! ! D90 D(3,20,21,19) 3.2657 calculate D2E/DX2 analytically ! ! D91 D(3,20,21,22) -113.8493 calculate D2E/DX2 analytically ! ! D92 D(3,20,21,23) 119.4871 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,13) -26.1605 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) -89.6511 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,13) 89.6271 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) 26.1365 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,13) -148.2688 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) 148.2406 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 -1.919505 -0.448916 0.000000 2 6 0 -3.641113 -1.102361 -1.097631 3 6 0 -3.640837 -2.503239 -1.099076 4 6 0 -0.988988 -2.505713 -0.805168 5 6 0 -0.989764 -1.099404 -0.804072 6 1 0 -3.381310 -0.385577 -1.853308 7 1 0 -0.395412 -0.553374 -1.529715 8 1 0 -0.394063 -3.049900 -1.531753 9 1 0 -2.079205 0.625001 -0.091799 10 1 0 -3.380139 -3.218756 -1.855552 11 6 0 -2.309965 -1.034550 1.333053 12 1 0 -1.591235 -0.663138 2.093224 13 1 0 -3.301427 -0.645331 1.640436 14 6 0 -1.917719 -3.158560 -0.002013 15 1 0 -2.076656 -4.232376 -0.095876 16 6 0 -2.309385 -2.575513 1.331754 17 1 0 -3.300764 -2.965990 1.637847 18 1 0 -1.590884 -2.947683 2.091771 19 8 0 -4.710463 -0.638850 -0.299743 20 8 0 -4.709588 -2.968914 -0.301857 21 6 0 -5.374066 -1.804608 0.256997 22 1 0 -5.231195 -1.805567 1.345224 23 1 0 -6.415992 -1.804694 -0.090012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.143763 0.000000 3 C 2.896756 1.400879 0.000000 4 C 2.396784 3.014747 2.668088 0.000000 5 C 1.390714 2.667553 3.014294 1.406310 0.000000 6 H 2.361279 1.073464 2.262899 3.364042 2.707386 7 H 2.161897 3.320039 3.810539 2.165393 1.085339 8 H 3.382064 3.811129 3.320781 1.085358 2.165367 9 H 1.089600 2.536737 3.638569 3.390994 2.160506 10 H 3.639854 2.263113 1.073398 2.707275 3.363206 11 C 1.507467 2.772143 3.137438 2.912265 2.512855 12 H 2.129610 3.817915 4.216351 3.486898 2.991057 13 H 2.153908 2.796654 3.327454 3.845696 3.394936 14 C 2.709645 2.898003 2.145257 1.390614 2.396773 15 H 3.787936 3.639785 2.538304 2.160436 3.390928 16 C 2.539289 3.137768 2.772530 2.512918 2.912396 17 H 3.305462 3.327430 2.796522 3.394773 3.845495 18 H 3.275261 4.216745 3.818552 2.991634 3.487605 19 O 2.813426 1.412437 2.293246 4.194044 3.782864 20 O 3.771746 2.293232 1.412317 3.782954 4.193373 21 C 3.719938 2.308959 2.308918 4.566032 4.565664 22 H 3.823273 2.998400 2.998431 4.807360 4.807065 23 H 4.697300 3.034555 3.034413 5.518627 5.518267 6 7 8 9 10 6 H 0.000000 7 H 3.008065 0.000000 8 H 4.015677 2.496527 0.000000 9 H 2.412397 2.508252 4.291628 0.000000 10 H 2.833180 4.014851 3.008323 4.424672 0.000000 11 C 3.423718 3.477425 3.992422 2.199446 4.010390 12 H 4.342410 3.816769 4.502256 2.582972 5.032315 13 H 3.504297 4.301539 4.929249 2.471479 4.341733 14 C 3.641267 3.382054 2.161814 3.788070 2.361758 15 H 4.425896 4.291565 2.508209 4.857379 2.413080 16 C 4.011167 3.992536 3.477524 3.510381 3.423331 17 H 4.342025 4.929020 4.301432 4.168825 3.503431 18 H 5.033255 4.503002 3.817428 4.215508 4.342381 19 O 2.060184 4.487739 5.095323 2.926445 3.293360 20 O 3.293168 5.094564 4.488091 4.458617 2.060054 21 C 3.230807 5.435524 5.436066 4.108621 3.230855 22 H 3.958415 5.763511 5.763958 4.231753 3.958343 23 H 3.785816 6.315531 6.316073 4.971030 3.785909 11 12 13 14 15 11 C 0.000000 12 H 1.110126 0.000000 13 H 1.108590 1.769206 0.000000 14 C 2.539228 3.274712 3.305844 0.000000 15 H 3.510322 4.215122 4.169141 1.089565 0.000000 16 C 1.540964 2.180081 2.192039 1.507409 2.199428 17 H 2.192041 2.903960 2.320661 2.153842 2.471431 18 H 2.180094 2.284545 2.903530 2.129606 2.583062 19 O 2.930016 3.931471 2.397857 3.773195 4.460037 20 O 3.488966 4.558195 3.339829 2.814321 2.927643 21 C 3.337604 4.357120 2.748392 3.721103 4.109926 22 H 3.021291 3.887667 2.270969 3.824233 4.232882 23 H 4.413354 5.417375 3.746877 4.698421 4.972274 16 17 18 19 20 16 C 0.000000 17 H 1.108602 0.000000 18 H 1.110126 1.769201 0.000000 19 O 3.489645 3.340223 4.558708 0.000000 20 O 2.929919 2.397341 3.931440 2.330065 0.000000 21 C 3.337914 2.748479 4.357233 1.452350 1.452397 22 H 3.021584 2.271293 3.887625 2.082860 2.082865 23 H 4.413593 3.746832 5.417404 2.076538 2.076560 21 22 23 21 C 0.000000 22 H 1.097566 0.000000 23 H 1.098192 1.861088 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093260 1.354824 0.102064 2 6 0 -0.628348 0.701379 -0.995567 3 6 0 -0.628072 -0.699499 -0.997012 4 6 0 2.023777 -0.701973 -0.703104 5 6 0 2.023001 0.704336 -0.702008 6 1 0 -0.368545 1.418163 -1.751244 7 1 0 2.617353 1.250366 -1.427651 8 1 0 2.618702 -1.246160 -1.429689 9 1 0 0.933560 2.428741 0.010265 10 1 0 -0.367374 -1.415016 -1.753488 11 6 0 0.702800 0.769190 1.435117 12 1 0 1.421530 1.140602 2.195288 13 1 0 -0.288662 1.158409 1.742500 14 6 0 1.095046 -1.354820 0.100051 15 1 0 0.936109 -2.428636 0.006188 16 6 0 0.703380 -0.771773 1.433818 17 1 0 -0.287999 -1.162250 1.739911 18 1 0 1.421881 -1.143943 2.193835 19 8 0 -1.697698 1.164890 -0.197679 20 8 0 -1.696823 -1.165174 -0.199793 21 6 0 -2.361301 -0.000868 0.359061 22 1 0 -2.218430 -0.001827 1.447288 23 1 0 -3.403227 -0.000954 0.012052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999837 1.0978416 1.0232258 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 660.4941524668 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= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481852921 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0094 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= 1.38D-01 1.85D-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= 2.92D-02 3.84D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-04 2.00D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.20D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-09 5.05D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.72D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 390 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 -- -19.17045 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40648 -0.39956 Alpha occ. eigenvalues -- -0.38838 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18387 Alpha virt. eigenvalues -- 0.00072 0.01776 0.08054 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17584 0.19158 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22877 0.23538 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31386 0.32789 0.35849 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47593 0.49325 0.51333 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60549 0.61900 0.63678 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70861 0.72263 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81615 0.83405 Alpha virt. eigenvalues -- 0.85085 0.85169 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01483 1.02674 Alpha virt. eigenvalues -- 1.03802 1.09771 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18868 1.22328 1.23681 1.28179 1.29236 Alpha virt. eigenvalues -- 1.37841 1.37961 1.42830 1.44446 1.45101 Alpha virt. eigenvalues -- 1.48262 1.50280 1.51874 1.53107 1.62210 Alpha virt. eigenvalues -- 1.64706 1.66559 1.71387 1.73663 1.77197 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85594 1.86280 1.89940 Alpha virt. eigenvalues -- 1.91559 1.93143 1.96922 1.98778 1.99393 Alpha virt. eigenvalues -- 2.00535 2.02754 2.03242 2.05749 2.10422 Alpha virt. eigenvalues -- 2.12863 2.15873 2.16381 2.21803 2.24013 Alpha virt. eigenvalues -- 2.25826 2.27019 2.30436 2.31427 2.32075 Alpha virt. eigenvalues -- 2.38544 2.40985 2.41150 2.44510 2.45768 Alpha virt. eigenvalues -- 2.48412 2.52544 2.54761 2.59563 2.62922 Alpha virt. eigenvalues -- 2.67333 2.69127 2.69856 2.70413 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83400 2.84921 2.85995 2.94541 Alpha virt. eigenvalues -- 3.11853 3.14241 4.01456 4.14541 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37382 4.41238 4.46800 Alpha virt. eigenvalues -- 4.51207 4.67791 4.94102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029835 0.159218 -0.011955 -0.044455 0.511249 -0.031370 2 C 0.159218 4.956560 0.452980 -0.032958 -0.034561 0.382448 3 C -0.011955 0.452980 4.956472 -0.034359 -0.033055 -0.039909 4 C -0.044455 -0.032958 -0.034359 4.926398 0.551168 0.002514 5 C 0.511249 -0.034561 -0.033055 0.551168 4.926989 -0.006346 6 H -0.031370 0.382448 -0.039909 0.002514 -0.006346 0.551318 7 H -0.053716 0.001181 -0.000002 -0.050665 0.368711 0.000555 8 H 0.006255 -0.000001 0.001183 0.368699 -0.050686 0.000003 9 H 0.363137 -0.014299 0.001874 0.007152 -0.041424 -0.001377 10 H 0.001795 -0.039909 0.382441 -0.006346 0.002526 -0.001042 11 C 0.375260 -0.009687 -0.018659 -0.030723 -0.021540 0.001373 12 H -0.038336 0.002676 0.000377 0.002116 -0.006115 -0.000098 13 H -0.034011 -0.012441 0.001400 0.000942 0.003920 0.000686 14 C -0.023859 -0.011945 0.159027 0.511509 -0.044516 0.001796 15 H 0.000205 0.001864 -0.014251 -0.041437 0.007152 -0.000048 16 C -0.035358 -0.018608 -0.009619 -0.021573 -0.030721 0.000291 17 H 0.001749 0.001400 -0.012471 0.003915 0.000944 -0.000069 18 H 0.002053 0.000376 0.002672 -0.006106 0.002110 0.000006 19 O -0.021091 0.209128 -0.032232 0.000991 0.001076 -0.037955 20 O -0.000634 -0.032257 0.209185 0.001068 0.000995 0.002415 21 C 0.000314 -0.052125 -0.052126 -0.000148 -0.000148 0.005570 22 H 0.000910 0.005192 0.005204 -0.000069 -0.000070 -0.000368 23 H -0.000132 0.003057 0.003050 0.000013 0.000013 0.000111 7 8 9 10 11 12 1 C -0.053716 0.006255 0.363137 0.001795 0.375260 -0.038336 2 C 0.001181 -0.000001 -0.014299 -0.039909 -0.009687 0.002676 3 C -0.000002 0.001183 0.001874 0.382441 -0.018659 0.000377 4 C -0.050665 0.368699 0.007152 -0.006346 -0.030723 0.002116 5 C 0.368711 -0.050686 -0.041424 0.002526 -0.021540 -0.006115 6 H 0.000555 0.000003 -0.001377 -0.001042 0.001373 -0.000098 7 H 0.622238 -0.007451 -0.007466 0.000003 0.005456 -0.000043 8 H -0.007451 0.622257 -0.000136 0.000551 -0.000188 0.000006 9 H -0.007466 -0.000136 0.610288 -0.000049 -0.049997 -0.000813 10 H 0.000003 0.000551 -0.000049 0.551191 0.000293 0.000006 11 C 0.005456 -0.000188 -0.049997 0.000293 5.061548 0.372514 12 H -0.000043 0.000006 -0.000813 0.000006 0.372514 0.604304 13 H -0.000192 0.000016 -0.000701 -0.000069 0.352029 -0.040766 14 C 0.006255 -0.053715 0.000207 -0.031282 -0.035373 0.002044 15 H -0.000137 -0.007466 -0.000004 -0.001363 0.005445 -0.000125 16 C -0.000187 0.005456 0.005444 0.001362 0.339177 -0.032913 17 H 0.000016 -0.000192 -0.000175 0.000687 -0.030477 0.004663 18 H 0.000006 -0.000043 -0.000125 -0.000098 -0.032927 -0.013178 19 O -0.000032 0.000002 0.001401 0.002415 -0.007165 0.000097 20 O 0.000002 -0.000032 -0.000023 -0.037949 0.001093 -0.000035 21 C 0.000000 0.000000 -0.000094 0.005573 -0.000416 -0.000022 22 H 0.000000 0.000000 0.000011 -0.000368 0.000552 0.000046 23 H 0.000000 0.000000 0.000001 0.000111 0.000098 -0.000002 13 14 15 16 17 18 1 C -0.034011 -0.023859 0.000205 -0.035358 0.001749 0.002053 2 C -0.012441 -0.011945 0.001864 -0.018608 0.001400 0.000376 3 C 0.001400 0.159027 -0.014251 -0.009619 -0.012471 0.002672 4 C 0.000942 0.511509 -0.041437 -0.021573 0.003915 -0.006106 5 C 0.003920 -0.044516 0.007152 -0.030721 0.000944 0.002110 6 H 0.000686 0.001796 -0.000048 0.000291 -0.000069 0.000006 7 H -0.000192 0.006255 -0.000137 -0.000187 0.000016 0.000006 8 H 0.000016 -0.053715 -0.007466 0.005456 -0.000192 -0.000043 9 H -0.000701 0.000207 -0.000004 0.005444 -0.000175 -0.000125 10 H -0.000069 -0.031282 -0.001363 0.001362 0.000687 -0.000098 11 C 0.352029 -0.035373 0.005445 0.339177 -0.030477 -0.032927 12 H -0.040766 0.002044 -0.000125 -0.032913 0.004663 -0.013178 13 H 0.608706 0.001756 -0.000175 -0.030488 -0.014025 0.004662 14 C 0.001756 5.029618 0.363146 0.375333 -0.034005 -0.038354 15 H -0.000175 0.363146 0.610283 -0.050007 -0.000702 -0.000810 16 C -0.030488 0.375333 -0.050007 5.061471 0.352011 0.372530 17 H -0.014025 -0.034005 -0.000702 0.352011 0.608714 -0.040782 18 H 0.004662 -0.038354 -0.000810 0.372530 -0.040782 0.604338 19 O 0.016348 -0.000628 -0.000023 0.001083 -0.000046 -0.000035 20 O -0.000047 -0.021066 0.001398 -0.007182 0.016375 0.000097 21 C -0.000780 0.000316 -0.000093 -0.000423 -0.000781 -0.000022 22 H -0.001632 0.000907 0.000011 0.000559 -0.001635 0.000046 23 H 0.000316 -0.000132 0.000001 0.000098 0.000316 -0.000002 19 20 21 22 23 1 C -0.021091 -0.000634 0.000314 0.000910 -0.000132 2 C 0.209128 -0.032257 -0.052125 0.005192 0.003057 3 C -0.032232 0.209185 -0.052126 0.005204 0.003050 4 C 0.000991 0.001068 -0.000148 -0.000069 0.000013 5 C 0.001076 0.000995 -0.000148 -0.000070 0.000013 6 H -0.037955 0.002415 0.005570 -0.000368 0.000111 7 H -0.000032 0.000002 0.000000 0.000000 0.000000 8 H 0.000002 -0.000032 0.000000 0.000000 0.000000 9 H 0.001401 -0.000023 -0.000094 0.000011 0.000001 10 H 0.002415 -0.037949 0.005573 -0.000368 0.000111 11 C -0.007165 0.001093 -0.000416 0.000552 0.000098 12 H 0.000097 -0.000035 -0.000022 0.000046 -0.000002 13 H 0.016348 -0.000047 -0.000780 -0.001632 0.000316 14 C -0.000628 -0.021066 0.000316 0.000907 -0.000132 15 H -0.000023 0.001398 -0.000093 0.000011 0.000001 16 C 0.001083 -0.007182 -0.000423 0.000559 0.000098 17 H -0.000046 0.016375 -0.000781 -0.001635 0.000316 18 H -0.000035 0.000097 -0.000022 0.000046 -0.000002 19 O 8.238560 -0.040233 0.246450 -0.047735 -0.037529 20 O -0.040233 8.238435 0.246418 -0.047732 -0.037522 21 C 0.246450 0.246418 4.680551 0.357230 0.364827 22 H -0.047735 -0.047732 0.357230 0.641489 -0.062045 23 H -0.037529 -0.037522 0.364827 -0.062045 0.610376 Mulliken charges: 1 1 C -0.157064 2 C 0.082711 3 C 0.082774 4 C -0.107646 5 C -0.107672 6 H 0.169498 7 H 0.115468 8 H 0.115482 9 H 0.127167 10 H 0.169521 11 C -0.277686 12 H 0.143594 13 H 0.144546 14 C -0.157038 15 H 0.127137 16 C -0.277735 17 H 0.144570 18 H 0.143585 19 O -0.492846 20 O -0.492769 21 C 0.199926 22 H 0.149498 23 H 0.154979 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029896 2 C 0.252209 3 C 0.252295 4 C 0.007836 5 C 0.007796 11 C 0.010454 14 C -0.029900 16 C 0.010419 19 O -0.492846 20 O -0.492769 21 C 0.504403 APT charges: 1 1 C -0.593037 2 C -0.365182 3 C -0.365254 4 C -0.484190 5 C -0.484453 6 H 0.518017 7 H 0.584527 8 H 0.584579 9 H 0.460221 10 H 0.517958 11 C -0.861185 12 H 0.546137 13 H 0.334953 14 C -0.592900 15 H 0.460266 16 C -0.861219 17 H 0.334878 18 H 0.546177 19 O -0.345553 20 O -0.345421 21 C -0.539865 22 H 0.319964 23 H 0.630579 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.132816 2 C 0.152835 3 C 0.152704 4 C 0.100389 5 C 0.100074 11 C 0.019906 14 C -0.132634 16 C 0.019837 19 O -0.345553 20 O -0.345421 21 C 0.410679 Electronic spatial extent (au): = 1390.8224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3103 Y= -0.0003 Z= -0.2097 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8585 YY= -66.1585 ZZ= -61.7278 XY= 0.0024 XZ= -2.6009 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2769 YY= -1.5769 ZZ= 2.8538 XY= 0.0024 XZ= -2.6009 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8792 YYY= 0.0147 ZZZ= -2.9500 XYY= 5.2695 XXY= -0.0202 XXZ= 1.4964 XZZ= -3.9420 YZZ= -0.0066 YYZ= -5.0901 XYZ= 0.0109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5566 YYYY= -454.7206 ZZZZ= -407.1644 XXXY= 0.0383 XXXZ= -19.5273 YYYX= -0.0073 YYYZ= -0.0076 ZZZX= 0.3715 ZZZY= 0.0257 XXYY= -253.5410 XXZZ= -216.4266 YYZZ= -137.9534 XXYZ= -0.0200 YYXZ= -3.5026 ZZXY= -0.0066 N-N= 6.604941524668D+02 E-N=-2.486042297920D+03 KE= 4.958094349176D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.518 0.013 175.147 -1.190 0.014 128.430 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 -0.019786800 -0.001089806 -0.007041275 2 6 -0.001324758 0.021182059 0.022374093 3 6 -0.001364021 -0.021245635 0.022366690 4 6 0.018756071 0.018690590 0.000432407 5 6 0.018782734 -0.018637144 0.000434603 6 1 -0.003604650 -0.005362103 -0.009547153 7 1 -0.000351119 0.000824197 -0.002245377 8 1 -0.000355666 -0.000820408 -0.002239630 9 1 0.004469690 0.000246474 0.000204683 10 1 -0.003589037 0.005369690 -0.009570469 11 6 -0.000893422 0.008973385 0.012542882 12 1 -0.004646419 -0.001708353 -0.004551390 13 1 0.008483444 -0.000233836 -0.003087461 14 6 -0.019811165 0.001098291 -0.007018048 15 1 0.004461848 -0.000263716 0.000198241 16 6 -0.000899590 -0.008991139 0.012524089 17 1 0.008488303 0.000244121 -0.003085406 18 1 -0.004643685 0.001714015 -0.004542806 19 8 -0.007520534 -0.017452560 -0.001550621 20 8 -0.007570855 0.017448919 -0.001511645 21 6 0.021047184 0.000024048 -0.021554892 22 1 -0.007452652 -0.000003014 -0.001847176 23 1 -0.000674900 -0.000008075 0.008315662 ------------------------------------------------------------------- Cartesian Forces: Max 0.022374093 RMS 0.010074965 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015331190 RMS 0.003644963 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 --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08439 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16924 0.18887 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33256 0.33973 0.35162 Eigenvalues --- 0.35183 0.36042 0.36145 0.38801 0.38926 Eigenvalues --- 0.40717 0.40996 0.43345 Eigenvectors required to have negative eigenvalues: R1 R9 D30 D31 D36 1 -0.55228 -0.55183 0.18646 -0.18643 -0.13888 D47 R5 D29 D25 D15 1 0.13876 0.13842 0.11769 -0.11763 0.11477 RFO step: Lambda0=4.428010164D-03 Lambda=-1.42284631D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03192018 RMS(Int)= 0.00050430 Iteration 2 RMS(Cart)= 0.00052621 RMS(Int)= 0.00021438 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05112 0.00080 0.00000 0.17530 0.17547 4.22659 R2 2.62807 0.01530 0.00000 -0.00363 -0.00387 2.62420 R3 2.05905 -0.00043 0.00000 -0.00088 -0.00088 2.05816 R4 2.84870 0.00304 0.00000 0.00832 0.00845 2.85715 R5 2.64728 0.00405 0.00000 -0.01760 -0.01705 2.63022 R6 2.02855 0.00227 0.00000 0.00374 0.00374 2.03230 R7 2.66912 -0.00857 0.00000 -0.02614 -0.02634 2.64278 R8 2.02843 0.00229 0.00000 0.00381 0.00381 2.03223 R9 4.05395 0.00080 0.00000 0.17487 0.17504 4.22899 R10 2.66889 -0.00856 0.00000 -0.02606 -0.02626 2.64263 R11 2.65754 -0.01364 0.00000 -0.00164 -0.00216 2.65538 R12 2.05103 0.00172 0.00000 0.00358 0.00358 2.05461 R13 2.62788 0.01533 0.00000 -0.00354 -0.00379 2.62409 R14 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R15 2.09783 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R16 2.09493 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R17 2.91200 0.00338 0.00000 0.02077 0.02069 2.93269 R18 4.29151 0.00203 0.00000 0.05769 0.05775 4.34926 R19 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R20 2.84859 0.00304 0.00000 0.00835 0.00847 2.85706 R21 2.09495 -0.00749 0.00000 -0.01618 -0.01603 2.07892 R22 2.09783 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R23 4.29212 0.00202 0.00000 0.05762 0.05768 4.34980 R24 2.74454 -0.01321 0.00000 -0.03747 -0.03752 2.70703 R25 2.74463 -0.01322 0.00000 -0.03749 -0.03754 2.70709 R26 2.07410 -0.00234 0.00000 -0.00114 -0.00142 2.07268 R27 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 A1 1.66924 0.00669 0.00000 0.03128 0.03105 1.70029 A2 1.71084 0.00005 0.00000 0.00501 0.00551 1.71634 A3 1.69748 -0.00310 0.00000 -0.03404 -0.03410 1.66338 A4 2.10631 -0.00135 0.00000 -0.01236 -0.01278 2.09353 A5 2.09755 -0.00051 0.00000 0.00064 0.00114 2.09869 A6 2.00362 0.00024 0.00000 0.01007 0.01002 2.01364 A7 1.88093 -0.00061 0.00000 -0.00863 -0.00858 1.87235 A8 1.53333 0.00302 0.00000 0.00490 0.00424 1.53757 A9 1.79132 0.00538 0.00000 0.01989 0.01974 1.81106 A10 2.30091 -0.00510 0.00000 -0.03752 -0.03732 2.26359 A11 1.90593 -0.00243 0.00000 -0.00155 -0.00170 1.90423 A12 1.94097 0.00390 0.00000 0.03383 0.03374 1.97471 A13 2.30146 -0.00511 0.00000 -0.03770 -0.03749 2.26397 A14 1.88084 -0.00064 0.00000 -0.00872 -0.00867 1.87218 A15 1.90603 -0.00242 0.00000 -0.00154 -0.00169 1.90434 A16 1.53248 0.00304 0.00000 0.00507 0.00441 1.53689 A17 1.94101 0.00391 0.00000 0.03391 0.03381 1.97482 A18 1.79101 0.00538 0.00000 0.02001 0.01986 1.81087 A19 2.09695 -0.00005 0.00000 -0.00219 -0.00235 2.09460 A20 2.05856 -0.00022 0.00000 0.00588 0.00565 2.06420 A21 2.11453 -0.00009 0.00000 -0.00849 -0.00857 2.10595 A22 2.05845 -0.00023 0.00000 0.00587 0.00564 2.06409 A23 2.11454 -0.00008 0.00000 -0.00846 -0.00855 2.10599 A24 2.09702 -0.00005 0.00000 -0.00223 -0.00238 2.09464 A25 1.88374 0.00037 0.00000 -0.00512 -0.00515 1.87859 A26 1.91819 -0.00015 0.00000 0.00341 0.00380 1.92199 A27 1.96887 -0.00115 0.00000 -0.00094 -0.00130 1.96757 A28 1.84595 -0.00035 0.00000 -0.00169 -0.00182 1.84413 A29 1.91230 0.00040 0.00000 -0.00330 -0.00302 1.90928 A30 1.93014 0.00092 0.00000 0.00722 0.00704 1.93718 A31 2.14666 -0.00066 0.00000 0.00472 0.00486 2.15151 A32 1.66862 0.00669 0.00000 0.03138 0.03115 1.69978 A33 1.71109 0.00003 0.00000 0.00500 0.00550 1.71660 A34 1.69676 -0.00309 0.00000 -0.03392 -0.03399 1.66277 A35 2.10639 -0.00134 0.00000 -0.01238 -0.01279 2.09359 A36 2.09783 -0.00052 0.00000 0.00058 0.00109 2.09891 A37 2.00371 0.00024 0.00000 0.01006 0.01000 2.01372 A38 1.96886 -0.00116 0.00000 -0.00094 -0.00131 1.96755 A39 1.93014 0.00093 0.00000 0.00726 0.00708 1.93721 A40 1.91231 0.00039 0.00000 -0.00332 -0.00304 1.90927 A41 1.91816 -0.00015 0.00000 0.00338 0.00377 1.92193 A42 1.88380 0.00038 0.00000 -0.00509 -0.00512 1.87868 A43 1.84593 -0.00035 0.00000 -0.00170 -0.00183 1.84410 A44 2.14662 -0.00067 0.00000 0.00470 0.00484 2.15146 A45 1.87451 0.00012 0.00000 -0.00451 -0.00451 1.87001 A46 1.87453 0.00011 0.00000 -0.00454 -0.00454 1.87000 A47 1.86180 0.00452 0.00000 0.01073 0.01080 1.87260 A48 1.89790 -0.00031 0.00000 0.00780 0.00756 1.90546 A49 1.88856 0.00115 0.00000 0.01769 0.01732 1.90588 A50 1.89785 -0.00030 0.00000 0.00783 0.00760 1.90544 A51 1.88853 0.00114 0.00000 0.01768 0.01732 1.90585 A52 2.02283 -0.00536 0.00000 -0.05674 -0.05655 1.96628 A53 1.07247 -0.00008 0.00000 -0.00573 -0.00591 1.06656 A54 1.81219 -0.00010 0.00000 -0.00099 -0.00101 1.81118 A55 1.81195 -0.00011 0.00000 -0.00100 -0.00102 1.81092 D1 1.01693 -0.00248 0.00000 -0.01739 -0.01714 0.99980 D2 -1.31376 0.00196 0.00000 0.02333 0.02340 -1.29036 D3 3.02756 -0.00298 0.00000 -0.01342 -0.01347 3.01408 D4 -3.13479 -0.00233 0.00000 -0.02195 -0.02164 3.12676 D5 0.81771 0.00210 0.00000 0.01877 0.01889 0.83660 D6 -1.12416 -0.00283 0.00000 -0.01798 -0.01798 -1.14214 D7 -1.10286 -0.00276 0.00000 -0.01801 -0.01762 -1.12048 D8 2.84963 0.00168 0.00000 0.02271 0.02292 2.87255 D9 0.90776 -0.00326 0.00000 -0.01404 -0.01395 0.89381 D10 -1.16033 0.00335 0.00000 0.01128 0.01159 -1.14874 D11 1.80780 0.00099 0.00000 -0.02032 -0.02018 1.78763 D12 -2.95467 -0.00061 0.00000 -0.01147 -0.01118 -2.96585 D13 0.01346 -0.00297 0.00000 -0.04307 -0.04294 -0.02949 D14 0.61622 0.00370 0.00000 -0.00944 -0.00926 0.60696 D15 -2.69883 0.00133 0.00000 -0.04104 -0.04102 -2.73985 D16 -2.99459 0.00267 0.00000 0.01910 0.01882 -2.97577 D17 -0.98939 0.00238 0.00000 0.01607 0.01581 -0.97357 D18 1.17338 0.00264 0.00000 0.02735 0.02693 1.20030 D19 1.52798 -0.00320 0.00000 0.00296 0.00293 1.53091 D20 -2.75001 -0.00349 0.00000 -0.00006 -0.00008 -2.75008 D21 -0.58724 -0.00323 0.00000 0.01122 0.01104 -0.57621 D22 -1.20827 0.00122 0.00000 0.01001 0.01001 -1.19826 D23 0.79693 0.00093 0.00000 0.00698 0.00701 0.80393 D24 2.95969 0.00120 0.00000 0.01827 0.01812 2.97781 D25 -1.80606 -0.00098 0.00000 0.02185 0.02153 -1.78452 D26 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 D27 1.93318 0.00478 0.00000 0.01816 0.01791 1.95109 D28 0.00100 0.00000 0.00000 -0.00012 -0.00012 0.00088 D29 1.80705 0.00098 0.00000 -0.02199 -0.02168 1.78537 D30 -2.54295 0.00577 0.00000 -0.00381 -0.00375 -2.54669 D31 2.54359 -0.00576 0.00000 0.00376 0.00370 2.54729 D32 -1.93355 -0.00479 0.00000 -0.01811 -0.01786 -1.95141 D33 -0.00036 0.00000 0.00000 0.00008 0.00008 -0.00029 D34 -1.95605 -0.00010 0.00000 0.01340 0.01337 -1.94268 D35 0.03638 0.00082 0.00000 0.01260 0.01251 0.04889 D36 2.71051 -0.00651 0.00000 -0.00812 -0.00837 2.70214 D37 -1.01689 0.00250 0.00000 0.01747 0.01722 -0.99967 D38 3.13484 0.00234 0.00000 0.02203 0.02172 -3.12662 D39 1.10292 0.00277 0.00000 0.01808 0.01769 1.12061 D40 1.31403 -0.00195 0.00000 -0.02337 -0.02344 1.29060 D41 -0.81743 -0.00211 0.00000 -0.01881 -0.01893 -0.83636 D42 -2.84934 -0.00168 0.00000 -0.02276 -0.02297 -2.87231 D43 -3.02745 0.00299 0.00000 0.01348 0.01353 -3.01392 D44 1.12427 0.00284 0.00000 0.01804 0.01803 1.14231 D45 -0.90764 0.00326 0.00000 0.01409 0.01400 -0.89364 D46 -0.03581 -0.00082 0.00000 -0.01272 -0.01263 -0.04844 D47 -2.71118 0.00651 0.00000 0.00819 0.00844 -2.70274 D48 1.95642 0.00008 0.00000 -0.01356 -0.01353 1.94290 D49 2.96985 -0.00234 0.00000 -0.03186 -0.03213 2.93772 D50 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D51 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D52 -2.97016 0.00234 0.00000 0.03194 0.03221 -2.93794 D53 1.15974 -0.00333 0.00000 -0.01113 -0.01144 1.14830 D54 2.95402 0.00061 0.00000 0.01168 0.01139 2.96541 D55 -0.61564 -0.00369 0.00000 0.00940 0.00922 -0.60642 D56 -1.80852 -0.00097 0.00000 0.02041 0.02027 -1.78825 D57 -0.01423 0.00297 0.00000 0.04323 0.04310 0.02886 D58 2.69929 -0.00134 0.00000 0.04095 0.04093 2.74022 D59 1.72129 -0.00040 0.00000 0.02542 0.02544 1.74673 D60 -2.53278 -0.00023 0.00000 0.02019 0.02028 -2.51250 D61 -0.46385 0.00052 0.00000 0.01907 0.01932 -0.44453 D62 0.00058 0.00000 0.00000 -0.00005 -0.00006 0.00053 D63 -2.15552 0.00034 0.00000 -0.00925 -0.00941 -2.16492 D64 2.09958 -0.00001 0.00000 -0.00943 -0.00948 2.09010 D65 -2.09833 0.00001 0.00000 0.00934 0.00939 -2.08894 D66 2.02875 0.00035 0.00000 0.00014 0.00004 2.02879 D67 0.00066 0.00000 0.00000 -0.00004 -0.00004 0.00063 D68 2.15674 -0.00034 0.00000 0.00916 0.00931 2.16606 D69 0.00064 0.00000 0.00000 -0.00004 -0.00004 0.00061 D70 -2.02745 -0.00035 0.00000 -0.00021 -0.00011 -2.02756 D71 0.50850 -0.00079 0.00000 -0.02370 -0.02383 0.48467 D72 -1.20886 -0.00071 0.00000 -0.02208 -0.02218 -1.23104 D73 -1.17327 -0.00265 0.00000 -0.02746 -0.02703 -1.20030 D74 0.98945 -0.00239 0.00000 -0.01615 -0.01590 0.97355 D75 2.99464 -0.00268 0.00000 -0.01919 -0.01891 2.97573 D76 0.58625 0.00323 0.00000 -0.01115 -0.01097 0.57528 D77 2.74896 0.00349 0.00000 0.00015 0.00017 2.74913 D78 -1.52903 0.00320 0.00000 -0.00288 -0.00285 -1.53188 D79 -2.95953 -0.00120 0.00000 -0.01841 -0.01827 -2.97780 D80 -0.79681 -0.00093 0.00000 -0.00711 -0.00713 -0.80395 D81 1.20838 -0.00122 0.00000 -0.01015 -0.01015 1.19823 D82 0.46272 -0.00052 0.00000 -0.01899 -0.01925 0.44347 D83 -1.72237 0.00041 0.00000 -0.02534 -0.02536 -1.74774 D84 2.53165 0.00023 0.00000 -0.02012 -0.02021 2.51144 D85 -0.50800 0.00079 0.00000 0.02368 0.02381 -0.48419 D86 1.20976 0.00071 0.00000 0.02209 0.02219 1.23195 D87 -0.05721 -0.00152 0.00000 -0.02045 -0.02049 -0.07770 D88 1.98680 0.00038 0.00000 -0.00155 -0.00164 1.98516 D89 -2.08564 -0.00575 0.00000 -0.05531 -0.05563 -2.14127 D90 0.05700 0.00152 0.00000 0.02050 0.02054 0.07753 D91 -1.98705 -0.00037 0.00000 0.00162 0.00171 -1.98534 D92 2.08544 0.00575 0.00000 0.05536 0.05568 2.14112 D93 -0.45659 -0.00257 0.00000 -0.01367 -0.01382 -0.47040 D94 -1.56471 -0.00245 0.00000 -0.00741 -0.00736 -1.57206 D95 1.56429 0.00246 0.00000 0.00751 0.00747 1.57175 D96 0.45617 0.00258 0.00000 0.01378 0.01393 0.47010 D97 -2.58778 -0.00006 0.00000 -0.00307 -0.00317 -2.59094 D98 2.58729 0.00006 0.00000 0.00320 0.00330 2.59058 Item Value Threshold Converged? Maximum Force 0.015331 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121718 0.001800 NO RMS Displacement 0.031923 0.001200 NO Predicted change in Energy=-4.925407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878425 -0.443479 0.006762 2 6 0 -3.702349 -1.106968 -1.104785 3 6 0 -3.702103 -2.498823 -1.106178 4 6 0 -0.939915 -2.505103 -0.780507 5 6 0 -0.940637 -1.099938 -0.779370 6 1 0 -3.432424 -0.419259 -1.886308 7 1 0 -0.356695 -0.555188 -1.517177 8 1 0 -0.355412 -3.048029 -1.519227 9 1 0 -2.014794 0.632393 -0.093818 10 1 0 -3.431340 -3.185163 -1.888568 11 6 0 -2.303118 -1.029054 1.334425 12 1 0 -1.600163 -0.663404 2.100897 13 1 0 -3.288888 -0.635541 1.623644 14 6 0 -1.876777 -3.163906 0.004670 15 1 0 -2.012308 -4.239679 -0.097943 16 6 0 -2.302574 -2.580966 1.333089 17 1 0 -3.288238 -2.975701 1.621031 18 1 0 -1.599839 -2.947440 2.099376 19 8 0 -4.759860 -0.650233 -0.311775 20 8 0 -4.759126 -2.957635 -0.313857 21 6 0 -5.396871 -1.804623 0.248267 22 1 0 -5.249722 -1.805562 1.335168 23 1 0 -6.458088 -1.804720 -0.035086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.236617 0.000000 3 C 2.964603 1.391855 0.000000 4 C 2.398101 3.113034 2.781327 0.000000 5 C 1.388664 2.780827 3.112776 1.405166 0.000000 6 H 2.449329 1.075445 2.237390 3.433095 2.810273 7 H 2.156509 3.415835 3.890808 2.164486 1.087244 8 H 3.381108 3.891204 3.416515 1.087253 2.164471 9 H 1.089134 2.625885 3.698160 3.386855 2.150527 10 H 3.677044 2.237556 1.075412 2.810246 3.432504 11 C 1.511936 2.813123 3.173944 2.917188 2.515852 12 H 2.123958 3.859059 4.251146 3.482855 2.986885 13 H 2.154206 2.799557 3.330839 3.846151 3.391818 14 C 2.720428 2.965569 2.237886 1.388609 2.398133 15 H 3.800003 3.699168 2.627265 2.150505 3.386856 16 C 2.551058 3.174157 2.813441 2.515926 2.917328 17 H 3.317466 3.330724 2.799351 3.391676 3.845991 18 H 3.275128 4.251415 3.859578 2.987455 3.483531 19 O 2.906353 1.398500 2.273150 4.272264 3.873932 20 O 3.836954 2.273172 1.398420 3.874135 4.271838 21 C 3.780278 2.277911 2.277866 4.627474 4.627164 22 H 3.871121 2.972502 2.972525 4.851791 4.851535 23 H 4.777870 3.037303 3.037181 5.612167 5.611858 6 7 8 9 10 6 H 0.000000 7 H 3.100780 0.000000 8 H 4.063641 2.492842 0.000000 9 H 2.515684 2.487085 4.281454 0.000000 10 H 2.765905 4.063021 3.101056 4.449883 0.000000 11 C 3.467030 3.484931 4.001644 2.209844 4.038487 12 H 4.394837 3.827321 4.510116 2.582205 5.062442 13 H 3.519537 4.297554 4.929809 2.486091 4.342407 14 C 3.678168 3.381135 2.156441 3.800083 2.449789 15 H 4.450908 4.281443 2.487043 4.872074 2.516345 16 C 4.039066 4.001780 3.485010 3.527684 3.466734 17 H 4.342535 4.929622 4.297432 4.192935 3.518756 18 H 5.063175 4.510846 3.827924 4.218707 4.394838 19 O 2.072339 4.566168 5.158151 3.037766 3.267585 20 O 3.267429 5.157628 4.566594 4.524165 2.072317 21 C 3.214762 5.484638 5.485108 4.182644 3.214852 22 H 3.949977 5.800088 5.800480 4.295391 3.949973 23 H 3.808040 6.401946 6.402432 5.068119 3.808178 11 12 13 14 15 11 C 0.000000 12 H 1.102418 0.000000 13 H 1.100110 1.755090 0.000000 14 C 2.551002 3.274630 3.317795 0.000000 15 H 3.527657 4.218354 4.193248 1.089121 0.000000 16 C 1.551913 2.181733 2.200436 1.511893 2.209849 17 H 2.200463 2.902858 2.340161 2.154128 2.486063 18 H 2.181733 2.284037 2.902428 2.123993 2.582290 19 O 2.981453 3.975532 2.431013 3.838080 4.525361 20 O 3.531039 4.590598 3.362682 2.907222 3.038958 21 C 3.369355 4.376027 2.775249 3.781277 4.183853 22 H 3.047202 3.900019 2.301529 3.871961 4.296462 23 H 4.443084 5.428118 3.763269 4.778847 5.069313 16 17 18 19 20 16 C 0.000000 17 H 1.100118 0.000000 18 H 1.102422 1.755079 0.000000 19 O 3.531510 3.362918 4.590920 0.000000 20 O 2.981436 2.430562 3.975537 2.307403 0.000000 21 C 3.369603 2.775291 4.376082 1.432497 1.432530 22 H 3.047448 2.301817 3.899942 2.070549 2.070566 23 H 4.443282 3.763226 5.428105 2.072046 2.072052 21 22 23 21 C 0.000000 22 H 1.096817 0.000000 23 H 1.098394 1.826950 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141364 1.360202 0.091637 2 6 0 -0.698430 0.696672 -0.993417 3 6 0 -0.698304 -0.695183 -0.994589 4 6 0 2.068288 -0.701617 -0.708738 5 6 0 2.067684 0.703548 -0.707816 6 1 0 -0.439740 1.384236 -1.778856 7 1 0 2.640976 1.248137 -1.454045 8 1 0 2.642050 -1.244704 -1.455714 9 1 0 1.003637 2.436068 -0.007141 10 1 0 -0.438888 -1.381668 -1.780689 11 6 0 0.735795 0.774871 1.425373 12 1 0 1.449744 1.140591 2.181582 13 1 0 -0.245678 1.168503 1.728698 14 6 0 1.142785 -1.360225 0.089957 15 1 0 1.005713 -2.436004 -0.010520 16 6 0 0.736209 -0.777042 1.424279 17 1 0 -0.245234 -1.171657 1.726452 18 1 0 1.449882 -1.143446 2.180422 19 8 0 -1.744376 1.153612 -0.185330 20 8 0 -1.743838 -1.153791 -0.187052 21 6 0 -2.373337 -0.000641 0.384015 22 1 0 -2.210548 -0.001419 1.468684 23 1 0 -3.438525 -0.000706 0.115977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063073 1.0592438 0.9899948 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 656.3028814109 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= 8.95D-04 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= 0.999981 0.000081 -0.006237 0.000035 Ang= 0.71 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) = -500.486811027 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 -0.008632138 -0.000580580 -0.003671795 2 6 0.000819269 0.009534774 0.009119622 3 6 0.000811931 -0.009569214 0.009122687 4 6 0.008258029 0.006050780 0.001198784 5 6 0.008267945 -0.006034147 0.001198762 6 1 -0.001636973 -0.002788043 -0.004248172 7 1 -0.000581427 0.000241039 -0.001147182 8 1 -0.000582835 -0.000239644 -0.001145010 9 1 0.002387722 0.000222643 0.000482789 10 1 -0.001635574 0.002794165 -0.004256146 11 6 0.000204103 0.002872334 0.004857454 12 1 -0.001506110 -0.000582065 -0.001409842 13 1 0.003325296 0.000545322 -0.001798276 14 6 -0.008648076 0.000592541 -0.003670814 15 1 0.002387076 -0.000228265 0.000480529 16 6 0.000203054 -0.002881009 0.004850885 17 1 0.003327401 -0.000537019 -0.001796765 18 1 -0.001504835 0.000583046 -0.001407608 19 8 -0.004056576 -0.005745800 -0.001406543 20 8 -0.004075233 0.005747702 -0.001396333 21 6 0.007250622 0.000009070 -0.007835639 22 1 -0.003957561 -0.000004666 0.000137102 23 1 -0.000425111 -0.000002965 0.003741511 ------------------------------------------------------------------- Cartesian Forces: Max 0.009569214 RMS 0.004102090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005757374 RMS 0.001409191 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 --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08400 0.08866 0.09430 0.11209 Eigenvalues --- 0.11790 0.12182 0.12729 0.15491 0.16236 Eigenvalues --- 0.16921 0.18900 0.23090 0.23912 0.25534 Eigenvalues --- 0.26075 0.27576 0.28270 0.29836 0.30386 Eigenvalues --- 0.31002 0.32081 0.33289 0.33984 0.35162 Eigenvalues --- 0.35184 0.36042 0.36146 0.38801 0.38925 Eigenvalues --- 0.40714 0.40995 0.43289 Eigenvectors required to have negative eigenvalues: R1 R9 D30 D31 D36 1 0.55598 0.55556 -0.18268 0.18265 0.14316 D47 R5 D29 D25 D15 1 -0.14307 -0.13457 -0.11441 0.11436 -0.11013 RFO step: Lambda0=7.657152417D-04 Lambda=-3.69215703D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753118 RMS(Int)= 0.00035368 Iteration 2 RMS(Cart)= 0.00034748 RMS(Int)= 0.00016671 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22659 0.00084 0.00000 0.12893 0.12907 4.35566 R2 2.62420 0.00575 0.00000 -0.00479 -0.00492 2.61928 R3 2.05816 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R4 2.85715 0.00125 0.00000 0.00506 0.00510 2.86225 R5 2.63022 0.00240 0.00000 -0.00819 -0.00777 2.62246 R6 2.03230 0.00089 0.00000 0.00288 0.00288 2.03517 R7 2.64278 -0.00220 0.00000 -0.01150 -0.01150 2.63128 R8 2.03223 0.00090 0.00000 0.00293 0.00293 2.03517 R9 4.22899 0.00084 0.00000 0.12773 0.12786 4.35686 R10 2.64263 -0.00220 0.00000 -0.01140 -0.01140 2.63123 R11 2.65538 -0.00454 0.00000 0.00384 0.00357 2.65895 R12 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R13 2.62409 0.00576 0.00000 -0.00470 -0.00483 2.61926 R14 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R15 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R16 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R17 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R18 4.34926 0.00153 0.00000 0.07406 0.07406 4.42332 R19 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R20 2.85706 0.00125 0.00000 0.00511 0.00515 2.86222 R21 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07045 R22 2.08328 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R23 4.34980 0.00153 0.00000 0.07373 0.07372 4.42353 R24 2.70703 -0.00402 0.00000 -0.01494 -0.01505 2.69197 R25 2.70709 -0.00402 0.00000 -0.01497 -0.01508 2.69201 R26 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 R27 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 A1 1.70029 0.00292 0.00000 0.02250 0.02237 1.72266 A2 1.71634 0.00019 0.00000 0.01632 0.01654 1.73289 A3 1.66338 -0.00130 0.00000 -0.02547 -0.02543 1.63795 A4 2.09353 -0.00069 0.00000 -0.01165 -0.01207 2.08146 A5 2.09869 -0.00030 0.00000 0.00098 0.00121 2.09990 A6 2.01364 0.00020 0.00000 0.00485 0.00495 2.01859 A7 1.87235 -0.00032 0.00000 -0.00656 -0.00654 1.86580 A8 1.53757 0.00144 0.00000 0.00813 0.00763 1.54520 A9 1.81106 0.00234 0.00000 0.03129 0.03122 1.84228 A10 2.26359 -0.00235 0.00000 -0.03640 -0.03622 2.22738 A11 1.90423 -0.00096 0.00000 -0.00060 -0.00083 1.90340 A12 1.97471 0.00160 0.00000 0.02147 0.02100 1.99571 A13 2.26397 -0.00235 0.00000 -0.03667 -0.03648 2.22749 A14 1.87218 -0.00034 0.00000 -0.00649 -0.00647 1.86571 A15 1.90434 -0.00095 0.00000 -0.00066 -0.00091 1.90343 A16 1.53689 0.00144 0.00000 0.00854 0.00805 1.54493 A17 1.97482 0.00161 0.00000 0.02145 0.02096 1.99578 A18 1.81087 0.00234 0.00000 0.03149 0.03142 1.84229 A19 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A20 2.06420 -0.00014 0.00000 0.00343 0.00331 2.06751 A21 2.10595 -0.00008 0.00000 -0.00657 -0.00680 2.09915 A22 2.06409 -0.00015 0.00000 0.00348 0.00336 2.06745 A23 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09918 A24 2.09464 0.00001 0.00000 -0.00356 -0.00384 2.09080 A25 1.87859 0.00009 0.00000 -0.00033 -0.00037 1.87822 A26 1.92199 -0.00001 0.00000 -0.00740 -0.00715 1.91484 A27 1.96757 -0.00039 0.00000 -0.00012 -0.00031 1.96727 A28 1.84413 -0.00013 0.00000 -0.00039 -0.00045 1.84368 A29 1.90928 0.00015 0.00000 -0.00234 -0.00218 1.90710 A30 1.93718 0.00030 0.00000 0.01026 0.01012 1.94730 A31 2.15151 0.00000 0.00000 0.00506 0.00488 2.15639 A32 1.69978 0.00292 0.00000 0.02278 0.02266 1.72243 A33 1.71660 0.00018 0.00000 0.01632 0.01655 1.73314 A34 1.66277 -0.00130 0.00000 -0.02522 -0.02518 1.63759 A35 2.09359 -0.00069 0.00000 -0.01170 -0.01213 2.08146 A36 2.09891 -0.00030 0.00000 0.00087 0.00111 2.10002 A37 2.01372 0.00020 0.00000 0.00480 0.00490 2.01862 A38 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A39 1.93721 0.00030 0.00000 0.01026 0.01013 1.94734 A40 1.90927 0.00015 0.00000 -0.00234 -0.00217 1.90710 A41 1.92193 -0.00001 0.00000 -0.00740 -0.00716 1.91477 A42 1.87868 0.00009 0.00000 -0.00034 -0.00038 1.87830 A43 1.84410 -0.00013 0.00000 -0.00038 -0.00044 1.84366 A44 2.15146 0.00000 0.00000 0.00512 0.00495 2.15641 A45 1.87001 0.00008 0.00000 -0.00301 -0.00316 1.86684 A46 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86683 A47 1.87260 0.00166 0.00000 0.00327 0.00293 1.87553 A48 1.90546 -0.00011 0.00000 0.01089 0.01093 1.91640 A49 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A50 1.90544 -0.00010 0.00000 0.01091 0.01096 1.91640 A51 1.90585 0.00048 0.00000 0.01019 0.01012 1.91597 A52 1.96628 -0.00221 0.00000 -0.04333 -0.04329 1.92299 A53 1.06656 -0.00019 0.00000 -0.00782 -0.00790 1.05866 A54 1.81118 -0.00015 0.00000 -0.00277 -0.00276 1.80841 A55 1.81092 -0.00015 0.00000 -0.00273 -0.00272 1.80820 D1 0.99980 -0.00104 0.00000 -0.01174 -0.01160 0.98819 D2 -1.29036 0.00100 0.00000 0.02564 0.02569 -1.26467 D3 3.01408 -0.00118 0.00000 -0.00075 -0.00083 3.01325 D4 3.12676 -0.00097 0.00000 -0.01416 -0.01383 3.11292 D5 0.83660 0.00107 0.00000 0.02323 0.02346 0.86006 D6 -1.14214 -0.00111 0.00000 -0.00317 -0.00306 -1.14520 D7 -1.12048 -0.00101 0.00000 -0.01165 -0.01142 -1.13190 D8 2.87255 0.00103 0.00000 0.02574 0.02588 2.89842 D9 0.89381 -0.00115 0.00000 -0.00066 -0.00064 0.89317 D10 -1.14874 0.00144 0.00000 0.00826 0.00837 -1.14037 D11 1.78763 0.00026 0.00000 -0.02872 -0.02871 1.75892 D12 -2.96585 -0.00041 0.00000 -0.02197 -0.02169 -2.98754 D13 -0.02949 -0.00160 0.00000 -0.05895 -0.05877 -0.08825 D14 0.60696 0.00163 0.00000 -0.00773 -0.00761 0.59935 D15 -2.73985 0.00045 0.00000 -0.04471 -0.04469 -2.78454 D16 -2.97577 0.00110 0.00000 0.01632 0.01618 -2.95959 D17 -0.97357 0.00100 0.00000 0.01184 0.01176 -0.96182 D18 1.20030 0.00110 0.00000 0.01955 0.01933 1.21963 D19 1.53091 -0.00147 0.00000 0.00528 0.00523 1.53614 D20 -2.75008 -0.00157 0.00000 0.00080 0.00081 -2.74927 D21 -0.57621 -0.00147 0.00000 0.00851 0.00839 -0.56782 D22 -1.19826 0.00070 0.00000 0.02276 0.02282 -1.17544 D23 0.80393 0.00059 0.00000 0.01828 0.01840 0.82234 D24 2.97781 0.00069 0.00000 0.02599 0.02598 3.00379 D25 -1.78452 -0.00053 0.00000 0.01231 0.01228 -1.77224 D26 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D27 1.95109 0.00209 0.00000 0.03294 0.03276 1.98385 D28 0.00088 0.00000 0.00000 -0.00056 -0.00056 0.00032 D29 1.78537 0.00053 0.00000 -0.01290 -0.01286 1.77250 D30 -2.54669 0.00262 0.00000 0.02006 0.01992 -2.52677 D31 2.54729 -0.00262 0.00000 -0.02042 -0.02028 2.52701 D32 -1.95141 -0.00209 0.00000 -0.03276 -0.03258 -1.98400 D33 -0.00029 0.00000 0.00000 0.00020 0.00020 -0.00008 D34 -1.94268 0.00020 0.00000 0.01913 0.01906 -1.92362 D35 0.04889 0.00057 0.00000 0.02671 0.02672 0.07561 D36 2.70214 -0.00289 0.00000 -0.00980 -0.01031 2.69183 D37 -0.99967 0.00105 0.00000 0.01179 0.01165 -0.98802 D38 -3.12662 0.00098 0.00000 0.01420 0.01387 -3.11276 D39 1.12061 0.00101 0.00000 0.01170 0.01146 1.13207 D40 1.29060 -0.00100 0.00000 -0.02570 -0.02575 1.26485 D41 -0.83636 -0.00107 0.00000 -0.02329 -0.02353 -0.85989 D42 -2.87231 -0.00103 0.00000 -0.02579 -0.02594 -2.89825 D43 -3.01392 0.00119 0.00000 0.00076 0.00084 -3.01308 D44 1.14231 0.00111 0.00000 0.00317 0.00306 1.14537 D45 -0.89364 0.00115 0.00000 0.00066 0.00065 -0.89299 D46 -0.04844 -0.00057 0.00000 -0.02703 -0.02704 -0.07548 D47 -2.70274 0.00289 0.00000 0.01015 0.01068 -2.69206 D48 1.94290 -0.00021 0.00000 -0.01931 -0.01923 1.92366 D49 2.93772 -0.00118 0.00000 -0.03703 -0.03719 2.90054 D50 -0.00002 0.00000 0.00000 0.00008 0.00007 0.00005 D51 -0.00020 0.00000 0.00000 0.00014 0.00014 -0.00006 D52 -2.93794 0.00119 0.00000 0.03724 0.03740 -2.90055 D53 1.14830 -0.00143 0.00000 -0.00809 -0.00821 1.14010 D54 2.96541 0.00042 0.00000 0.02231 0.02202 2.98743 D55 -0.60642 -0.00163 0.00000 0.00745 0.00733 -0.59909 D56 -1.78825 -0.00025 0.00000 0.02895 0.02893 -1.75932 D57 0.02886 0.00160 0.00000 0.05934 0.05916 0.08802 D58 2.74022 -0.00045 0.00000 0.04449 0.04447 2.78469 D59 1.74673 0.00017 0.00000 0.02749 0.02753 1.77426 D60 -2.51250 0.00020 0.00000 0.02326 0.02337 -2.48913 D61 -0.44453 0.00046 0.00000 0.02564 0.02587 -0.41866 D62 0.00053 0.00000 0.00000 -0.00018 -0.00018 0.00035 D63 -2.16492 0.00007 0.00000 0.00181 0.00172 -2.16320 D64 2.09010 -0.00004 0.00000 -0.00228 -0.00233 2.08777 D65 -2.08894 0.00004 0.00000 0.00192 0.00197 -2.08698 D66 2.02879 0.00011 0.00000 0.00391 0.00387 2.03266 D67 0.00063 0.00000 0.00000 -0.00018 -0.00018 0.00044 D68 2.16606 -0.00007 0.00000 -0.00215 -0.00206 2.16399 D69 0.00061 0.00000 0.00000 -0.00017 -0.00017 0.00044 D70 -2.02756 -0.00011 0.00000 -0.00426 -0.00422 -2.03178 D71 0.48467 -0.00060 0.00000 -0.03155 -0.03153 0.45314 D72 -1.23104 -0.00047 0.00000 -0.02853 -0.02853 -1.25957 D73 -1.20030 -0.00110 0.00000 -0.01968 -0.01947 -1.21976 D74 0.97355 -0.00100 0.00000 -0.01197 -0.01189 0.96166 D75 2.97573 -0.00111 0.00000 -0.01645 -0.01631 2.95942 D76 0.57528 0.00147 0.00000 -0.00818 -0.00806 0.56722 D77 2.74913 0.00157 0.00000 -0.00047 -0.00048 2.74865 D78 -1.53188 0.00147 0.00000 -0.00495 -0.00490 -1.53678 D79 -2.97780 -0.00069 0.00000 -0.02624 -0.02623 -3.00403 D80 -0.80395 -0.00059 0.00000 -0.01853 -0.01866 -0.82260 D81 1.19823 -0.00070 0.00000 -0.02301 -0.02307 1.17516 D82 0.44347 -0.00046 0.00000 -0.02530 -0.02553 0.41794 D83 -1.74774 -0.00017 0.00000 -0.02714 -0.02718 -1.77492 D84 2.51144 -0.00020 0.00000 -0.02291 -0.02302 2.48842 D85 -0.48419 0.00060 0.00000 0.03139 0.03138 -0.45281 D86 1.23195 0.00048 0.00000 0.02832 0.02831 1.26026 D87 -0.07770 -0.00102 0.00000 -0.04303 -0.04320 -0.12091 D88 1.98516 -0.00028 0.00000 -0.02236 -0.02238 1.96277 D89 -2.14127 -0.00278 0.00000 -0.06249 -0.06256 -2.20383 D90 0.07753 0.00102 0.00000 0.04315 0.04332 0.12086 D91 -1.98534 0.00028 0.00000 0.02250 0.02252 -1.96282 D92 2.14112 0.00278 0.00000 0.06260 0.06267 2.20379 D93 -0.47040 -0.00105 0.00000 -0.01255 -0.01259 -0.48300 D94 -1.57206 -0.00081 0.00000 -0.00358 -0.00355 -1.57562 D95 1.57175 0.00082 0.00000 0.00375 0.00372 1.57548 D96 0.47010 0.00106 0.00000 0.01272 0.01276 0.48285 D97 -2.59094 -0.00012 0.00000 -0.00438 -0.00442 -2.59536 D98 2.59058 0.00012 0.00000 0.00459 0.00462 2.59520 Item Value Threshold Converged? Maximum Force 0.005757 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117985 0.001800 NO RMS Displacement 0.027490 0.001200 NO Predicted change in Energy=-1.626336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.843417 -0.439597 0.014131 2 6 0 -3.744345 -1.109166 -1.104258 3 6 0 -3.744013 -2.496910 -1.105538 4 6 0 -0.900871 -2.506015 -0.761146 5 6 0 -0.901498 -1.098961 -0.759947 6 1 0 -3.468276 -0.450962 -1.910740 7 1 0 -0.336236 -0.557323 -1.515865 8 1 0 -0.335085 -3.045856 -1.517958 9 1 0 -1.952359 0.639458 -0.084515 10 1 0 -3.467395 -3.153586 -1.913071 11 6 0 -2.291859 -1.025819 1.336767 12 1 0 -1.602257 -0.663684 2.111869 13 1 0 -3.275051 -0.623521 1.604925 14 6 0 -1.842118 -3.167600 0.011836 15 1 0 -1.950130 -4.246570 -0.088754 16 6 0 -2.291382 -2.584072 1.335367 17 1 0 -3.274433 -2.987487 1.602367 18 1 0 -1.601902 -2.947180 2.110123 19 8 0 -4.810890 -0.655507 -0.332578 20 8 0 -4.810243 -2.952542 -0.334632 21 6 0 -5.428049 -1.804700 0.239925 22 1 0 -5.276165 -1.805622 1.327148 23 1 0 -6.501691 -1.804801 0.007273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304917 0.000000 3 C 3.016365 1.387745 0.000000 4 C 2.399902 3.186574 2.863938 0.000000 5 C 1.386062 2.863640 3.186469 1.407055 0.000000 6 H 2.519012 1.076968 2.215916 3.483730 2.886620 7 H 2.150893 3.476947 3.942500 2.164674 1.088258 8 H 3.378602 3.942712 3.477387 1.088259 2.164673 9 H 1.089018 2.703475 3.753574 3.384887 2.140705 10 H 3.703666 2.215972 1.076963 2.886749 3.483533 11 C 1.514636 2.841701 3.199642 2.920113 2.516875 12 H 2.123412 3.889790 4.277797 3.484299 2.987952 13 H 2.148029 2.792089 3.328081 3.844321 3.384141 14 C 2.728005 3.016834 2.305549 1.386053 2.399934 15 H 3.809858 3.754165 2.704288 2.140698 3.384903 16 C 2.558341 3.199721 2.841786 2.516939 2.920218 17 H 3.325965 3.327871 2.791760 3.384051 3.844200 18 H 3.277116 4.277921 3.889969 2.988354 3.484793 19 O 2.995450 1.392413 2.264168 4.346987 3.957605 20 O 3.903663 2.264177 1.392388 3.957839 4.346831 21 C 3.842405 2.263946 2.263936 4.689277 4.689080 22 H 3.920943 2.956900 2.956913 4.898440 4.898270 23 H 4.854209 3.053255 3.053220 5.696609 5.696402 6 7 8 9 10 6 H 0.000000 7 H 3.158626 0.000000 8 H 4.087131 2.488535 0.000000 9 H 2.611919 2.468381 4.272222 0.000000 10 H 2.702625 4.086870 3.158969 4.475057 0.000000 11 C 3.501531 3.490194 4.007364 2.215502 4.058413 12 H 4.439444 3.843771 4.522844 2.577761 5.087091 13 H 3.525197 4.287231 4.925800 2.489746 4.337571 14 C 3.704162 3.378624 2.150870 3.809873 2.519323 15 H 4.475605 4.272218 2.468341 4.886030 2.612439 16 C 4.058626 4.007472 3.490245 3.538665 3.501385 17 H 4.337448 4.925654 4.287144 4.212859 3.524646 18 H 5.087416 4.523397 3.844156 4.219388 4.439455 19 O 2.082077 4.629507 5.210732 3.147963 3.247050 20 O 3.246982 5.210483 4.629904 4.597013 2.082097 21 C 3.209155 5.528590 5.528916 4.261407 3.209213 22 H 3.948099 5.834713 5.834988 4.361066 3.948123 23 H 3.835787 6.472171 6.472525 5.165196 3.835870 11 12 13 14 15 11 C 0.000000 12 H 1.098852 0.000000 13 H 1.095637 1.748383 0.000000 14 C 2.558306 3.276777 3.326194 0.000000 15 H 3.538661 4.219103 4.213127 1.089018 0.000000 16 C 1.558253 2.183058 2.209983 1.514621 2.215507 17 H 2.210008 2.907890 2.363967 2.147965 2.489770 18 H 2.183060 2.283498 2.907584 2.123463 2.577739 19 O 3.044562 4.033697 2.472599 3.904208 4.597730 20 O 3.584424 4.638471 3.397505 2.996007 3.148843 21 C 3.412536 4.409396 2.809592 3.842970 4.262239 22 H 3.084521 3.926501 2.340722 3.921442 4.361825 23 H 4.482974 5.453066 3.789344 4.854777 5.166059 16 17 18 19 20 16 C 0.000000 17 H 1.095637 0.000000 18 H 1.098854 1.748371 0.000000 19 O 3.584595 3.397476 4.638551 0.000000 20 O 3.044557 2.472226 4.033648 2.297036 0.000000 21 C 3.412637 2.809501 4.409343 1.424531 1.424550 22 H 3.084636 2.340830 3.926375 2.072181 2.072203 23 H 4.483057 3.789231 5.452976 2.072483 2.072488 21 22 23 21 C 0.000000 22 H 1.097781 0.000000 23 H 1.098560 1.801107 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183170 1.363994 0.083039 2 6 0 -0.747793 0.694225 -0.982528 3 6 0 -0.747749 -0.693520 -0.983099 4 6 0 2.103756 -0.703005 -0.716689 5 6 0 2.103418 0.704049 -0.716201 6 1 0 -0.493794 1.351961 -1.796608 7 1 0 2.647866 1.245189 -1.487595 8 1 0 2.648507 -1.243345 -1.488431 9 1 0 1.071763 2.443020 -0.013144 10 1 0 -0.493468 -1.350663 -1.797564 11 6 0 0.771010 0.778537 1.417762 12 1 0 1.481644 1.140935 2.173502 13 1 0 -0.204397 1.181165 1.712536 14 6 0 1.183909 -1.364010 0.082122 15 1 0 1.072987 -2.443010 -0.014915 16 6 0 0.771164 -0.779716 1.417156 17 1 0 -0.204279 -1.182802 1.711185 18 1 0 1.481536 -1.142563 2.172929 19 8 0 -1.792724 1.148488 -0.182165 20 8 0 -1.792551 -1.148548 -0.183048 21 6 0 -2.394183 -0.000290 0.407618 22 1 0 -2.212583 -0.000685 1.490274 23 1 0 -3.473793 -0.000301 0.204454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097621 1.0248038 0.9593877 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 652.1178791494 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= 1.01D-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= 0.999986 0.000180 -0.005305 0.000052 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.488546509 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 -0.000990170 0.000062838 -0.000510733 2 6 0.000534291 0.001375277 0.001110800 3 6 0.000530005 -0.001384709 0.001106235 4 6 0.001317629 0.000250263 0.000002724 5 6 0.001325277 -0.000251549 -0.000004205 6 1 -0.000289375 -0.000356056 -0.000553151 7 1 0.000001915 -0.000008933 -0.000053296 8 1 0.000001165 0.000008970 -0.000054067 9 1 0.000297522 0.000081946 0.000329271 10 1 -0.000291005 0.000357524 -0.000551024 11 6 0.000469413 -0.000037168 0.000449482 12 1 -0.000005657 -0.000013147 0.000042151 13 1 0.000233531 0.000225384 -0.000410699 14 6 -0.000985884 -0.000053233 -0.000514826 15 1 0.000294000 -0.000081471 0.000327087 16 6 0.000470354 0.000034640 0.000445505 17 1 0.000232242 -0.000221848 -0.000407240 18 1 -0.000003656 0.000012547 0.000041078 19 8 -0.001352836 -0.000040672 -0.000357599 20 8 -0.001352567 0.000042863 -0.000356134 21 6 -0.000131825 -0.000000149 -0.000641772 22 1 -0.000254804 -0.000002930 0.000344708 23 1 -0.000049566 -0.000000385 0.000215704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384709 RMS 0.000543071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015745 RMS 0.000249109 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 --- -0.04111 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23043 0.23905 0.25520 Eigenvalues --- 0.26042 0.27574 0.28250 0.29812 0.30386 Eigenvalues --- 0.30983 0.32069 0.33290 0.33977 0.35162 Eigenvalues --- 0.35184 0.36041 0.36144 0.38801 0.38923 Eigenvalues --- 0.40706 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R1 R9 D31 D30 D36 1 0.55819 0.55795 0.18000 -0.17998 0.14544 D47 R5 D25 D29 D55 1 -0.14543 -0.13257 0.11203 -0.11198 0.10537 RFO step: Lambda0=3.095788185D-06 Lambda=-2.24168551D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857705 RMS(Int)= 0.00007681 Iteration 2 RMS(Cart)= 0.00006875 RMS(Int)= 0.00004363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35566 0.00064 0.00000 0.02423 0.02426 4.37992 R2 2.61928 0.00102 0.00000 0.00043 0.00043 2.61971 R3 2.05795 0.00002 0.00000 0.00010 0.00010 2.05804 R4 2.86225 0.00009 0.00000 0.00071 0.00068 2.86292 R5 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R6 2.03517 0.00012 0.00000 0.00056 0.00056 2.03574 R7 2.63128 0.00053 0.00000 0.00097 0.00103 2.63231 R8 2.03517 0.00012 0.00000 0.00059 0.00059 2.03576 R9 4.35686 0.00064 0.00000 0.02261 0.02263 4.37949 R10 2.63123 0.00053 0.00000 0.00109 0.00116 2.63239 R11 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R12 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R13 2.61926 0.00101 0.00000 0.00049 0.00049 2.61975 R14 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R15 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R16 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R17 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R18 4.42332 0.00052 0.00000 -0.00004 -0.00005 4.42327 R19 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R20 2.86222 0.00009 0.00000 0.00077 0.00074 2.86295 R21 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R22 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R23 4.42353 0.00052 0.00000 -0.00020 -0.00021 4.42332 R24 2.69197 -0.00013 0.00000 0.00082 0.00079 2.69276 R25 2.69201 -0.00013 0.00000 0.00077 0.00073 2.69274 R26 2.07451 0.00027 0.00000 0.00176 0.00178 2.07629 R27 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 A1 1.72266 0.00058 0.00000 0.00423 0.00425 1.72691 A2 1.73289 0.00002 0.00000 0.00634 0.00634 1.73922 A3 1.63795 -0.00025 0.00000 -0.00382 -0.00383 1.63411 A4 2.08146 -0.00005 0.00000 -0.00065 -0.00068 2.08078 A5 2.09990 -0.00011 0.00000 -0.00053 -0.00053 2.09937 A6 2.01859 0.00000 0.00000 -0.00179 -0.00178 2.01681 A7 1.86580 -0.00010 0.00000 -0.00156 -0.00157 1.86423 A8 1.54520 0.00015 0.00000 -0.00027 -0.00031 1.54489 A9 1.84228 0.00054 0.00000 0.01947 0.01951 1.86179 A10 2.22738 -0.00024 0.00000 -0.00783 -0.00783 2.21954 A11 1.90340 -0.00017 0.00000 -0.00075 -0.00086 1.90254 A12 1.99571 0.00010 0.00000 -0.00073 -0.00079 1.99492 A13 2.22749 -0.00024 0.00000 -0.00806 -0.00806 2.21943 A14 1.86571 -0.00011 0.00000 -0.00133 -0.00133 1.86437 A15 1.90343 -0.00017 0.00000 -0.00086 -0.00097 1.90246 A16 1.54493 0.00016 0.00000 0.00022 0.00018 1.54511 A17 1.99578 0.00010 0.00000 -0.00086 -0.00093 1.99485 A18 1.84229 0.00054 0.00000 0.01954 0.01957 1.86186 A19 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A20 2.06751 -0.00010 0.00000 0.00021 0.00021 2.06772 A21 2.09915 0.00007 0.00000 0.00012 0.00012 2.09927 A22 2.06745 -0.00011 0.00000 0.00031 0.00031 2.06776 A23 2.09918 0.00008 0.00000 0.00007 0.00007 2.09925 A24 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09016 A25 1.87822 -0.00003 0.00000 0.00164 0.00165 1.87987 A26 1.91484 0.00000 0.00000 -0.00495 -0.00497 1.90987 A27 1.96727 0.00007 0.00000 0.00048 0.00049 1.96775 A28 1.84368 0.00003 0.00000 0.00025 0.00027 1.84395 A29 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A30 1.94730 -0.00006 0.00000 0.00255 0.00256 1.94986 A31 2.15639 0.00021 0.00000 -0.00158 -0.00161 2.15478 A32 1.72243 0.00058 0.00000 0.00457 0.00458 1.72702 A33 1.73314 0.00001 0.00000 0.00621 0.00621 1.73935 A34 1.63759 -0.00025 0.00000 -0.00340 -0.00342 1.63417 A35 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A36 2.10002 -0.00011 0.00000 -0.00070 -0.00071 2.09931 A37 2.01862 0.00000 0.00000 -0.00186 -0.00185 2.01677 A38 1.96724 0.00007 0.00000 0.00051 0.00052 1.96776 A39 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94986 A40 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A41 1.91477 0.00000 0.00000 -0.00488 -0.00491 1.90986 A42 1.87830 -0.00003 0.00000 0.00153 0.00155 1.87985 A43 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A44 2.15641 0.00021 0.00000 -0.00163 -0.00165 2.15476 A45 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A46 1.86683 -0.00004 0.00000 -0.00114 -0.00136 1.86547 A47 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A48 1.91640 -0.00023 0.00000 0.00258 0.00270 1.91909 A49 1.91598 -0.00005 0.00000 -0.00023 -0.00020 1.91578 A50 1.91640 -0.00023 0.00000 0.00260 0.00272 1.91912 A51 1.91597 -0.00005 0.00000 -0.00020 -0.00016 1.91580 A52 1.92299 0.00018 0.00000 -0.00303 -0.00310 1.91990 A53 1.05866 -0.00018 0.00000 0.00264 0.00263 1.06129 A54 1.80841 0.00013 0.00000 0.01424 0.01420 1.82261 A55 1.80820 0.00013 0.00000 0.01444 0.01440 1.82260 D1 0.98819 -0.00011 0.00000 -0.00185 -0.00185 0.98634 D2 -1.26467 0.00010 0.00000 0.00694 0.00694 -1.25773 D3 3.01325 -0.00010 0.00000 0.00581 0.00579 3.01904 D4 3.11292 0.00001 0.00000 0.00047 0.00049 3.11341 D5 0.86006 0.00022 0.00000 0.00926 0.00928 0.86934 D6 -1.14520 0.00002 0.00000 0.00813 0.00813 -1.13707 D7 -1.13190 -0.00004 0.00000 -0.00119 -0.00118 -1.13308 D8 2.89842 0.00017 0.00000 0.00759 0.00761 2.90603 D9 0.89317 -0.00003 0.00000 0.00646 0.00646 0.89963 D10 -1.14037 0.00022 0.00000 0.00139 0.00139 -1.13897 D11 1.75892 0.00012 0.00000 0.00007 0.00008 1.75900 D12 -2.98754 -0.00015 0.00000 -0.00860 -0.00860 -2.99614 D13 -0.08825 -0.00025 0.00000 -0.00992 -0.00991 -0.09817 D14 0.59935 0.00025 0.00000 -0.00066 -0.00066 0.59869 D15 -2.78454 0.00015 0.00000 -0.00197 -0.00198 -2.78652 D16 -2.95959 0.00023 0.00000 0.00469 0.00470 -2.95489 D17 -0.96182 0.00025 0.00000 0.00334 0.00336 -0.95846 D18 1.21963 0.00022 0.00000 0.00325 0.00326 1.22290 D19 1.53614 -0.00027 0.00000 0.00216 0.00216 1.53831 D20 -2.74927 -0.00025 0.00000 0.00081 0.00082 -2.74845 D21 -0.56782 -0.00029 0.00000 0.00073 0.00073 -0.56709 D22 -1.17544 0.00012 0.00000 0.00957 0.00957 -1.16587 D23 0.82234 0.00014 0.00000 0.00822 0.00822 0.83056 D24 3.00379 0.00011 0.00000 0.00813 0.00813 3.01192 D25 -1.77224 -0.00001 0.00000 0.00465 0.00466 -1.76758 D26 -0.00006 0.00000 0.00000 0.00005 0.00004 -0.00002 D27 1.98385 0.00049 0.00000 0.02168 0.02169 2.00554 D28 0.00032 0.00000 0.00000 -0.00070 -0.00070 -0.00038 D29 1.77250 0.00001 0.00000 -0.00531 -0.00532 1.76718 D30 -2.52677 0.00050 0.00000 0.01632 0.01632 -2.51045 D31 2.52701 -0.00050 0.00000 -0.01684 -0.01683 2.51017 D32 -1.98400 -0.00049 0.00000 -0.02144 -0.02145 -2.00545 D33 -0.00008 0.00000 0.00000 0.00019 0.00019 0.00011 D34 -1.92362 0.00006 0.00000 0.01618 0.01613 -1.90750 D35 0.07561 0.00013 0.00000 0.02390 0.02391 0.09952 D36 2.69183 -0.00041 0.00000 0.00735 0.00731 2.69914 D37 -0.98802 0.00011 0.00000 0.00171 0.00171 -0.98630 D38 -3.11276 -0.00001 0.00000 -0.00064 -0.00066 -3.11341 D39 1.13207 0.00004 0.00000 0.00103 0.00102 1.13309 D40 1.26485 -0.00010 0.00000 -0.00709 -0.00710 1.25775 D41 -0.85989 -0.00022 0.00000 -0.00944 -0.00947 -0.86936 D42 -2.89825 -0.00017 0.00000 -0.00778 -0.00779 -2.90604 D43 -3.01308 0.00010 0.00000 -0.00596 -0.00594 -3.01902 D44 1.14537 -0.00002 0.00000 -0.00831 -0.00831 1.13705 D45 -0.89299 0.00003 0.00000 -0.00665 -0.00664 -0.89963 D46 -0.07548 -0.00013 0.00000 -0.02420 -0.02421 -0.09969 D47 -2.69206 0.00041 0.00000 -0.00685 -0.00681 -2.69888 D48 1.92366 -0.00006 0.00000 -0.01623 -0.01617 1.90749 D49 2.90054 -0.00009 0.00000 -0.00124 -0.00124 2.89930 D50 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D51 -0.00006 0.00000 0.00000 0.00018 0.00018 0.00012 D52 -2.90055 0.00009 0.00000 0.00139 0.00139 -2.89916 D53 1.14010 -0.00022 0.00000 -0.00120 -0.00121 1.13889 D54 2.98743 0.00015 0.00000 0.00884 0.00883 2.99627 D55 -0.59909 -0.00025 0.00000 0.00019 0.00019 -0.59889 D56 -1.75932 -0.00012 0.00000 0.00034 0.00033 -1.75899 D57 0.08802 0.00025 0.00000 0.01037 0.01037 0.09839 D58 2.78469 -0.00015 0.00000 0.00172 0.00173 2.78642 D59 1.77426 0.00016 0.00000 0.00524 0.00521 1.77946 D60 -2.48913 0.00013 0.00000 0.00490 0.00488 -2.48425 D61 -0.41866 0.00011 0.00000 0.00645 0.00643 -0.41223 D62 0.00035 0.00000 0.00000 -0.00042 -0.00042 -0.00007 D63 -2.16320 0.00000 0.00000 0.00372 0.00375 -2.15945 D64 2.08777 0.00000 0.00000 0.00187 0.00188 2.08965 D65 -2.08698 0.00000 0.00000 -0.00280 -0.00282 -2.08979 D66 2.03266 0.00000 0.00000 0.00133 0.00135 2.03400 D67 0.00044 0.00000 0.00000 -0.00052 -0.00052 -0.00008 D68 2.16399 0.00000 0.00000 -0.00463 -0.00466 2.15933 D69 0.00044 0.00000 0.00000 -0.00050 -0.00050 -0.00006 D70 -2.03178 0.00000 0.00000 -0.00235 -0.00236 -2.03414 D71 0.45314 -0.00014 0.00000 -0.00692 -0.00689 0.44625 D72 -1.25957 -0.00019 0.00000 -0.01649 -0.01650 -1.27608 D73 -1.21976 -0.00022 0.00000 -0.00312 -0.00313 -1.22289 D74 0.96166 -0.00025 0.00000 -0.00318 -0.00320 0.95846 D75 2.95942 -0.00023 0.00000 -0.00451 -0.00452 2.95490 D76 0.56722 0.00029 0.00000 0.00002 0.00002 0.56724 D77 2.74865 0.00026 0.00000 -0.00004 -0.00005 2.74860 D78 -1.53678 0.00027 0.00000 -0.00137 -0.00137 -1.53815 D79 -3.00403 -0.00011 0.00000 -0.00805 -0.00805 -3.01208 D80 -0.82260 -0.00014 0.00000 -0.00811 -0.00812 -0.83072 D81 1.17516 -0.00012 0.00000 -0.00944 -0.00944 1.16571 D82 0.41794 -0.00011 0.00000 -0.00565 -0.00563 0.41231 D83 -1.77492 -0.00015 0.00000 -0.00450 -0.00447 -1.77938 D84 2.48842 -0.00013 0.00000 -0.00409 -0.00407 2.48435 D85 -0.45281 0.00014 0.00000 0.00655 0.00653 -0.44628 D86 1.26026 0.00019 0.00000 0.01579 0.01580 1.27607 D87 -0.12091 -0.00025 0.00000 -0.03843 -0.03846 -0.15936 D88 1.96277 -0.00043 0.00000 -0.03483 -0.03478 1.92799 D89 -2.20383 -0.00038 0.00000 -0.03708 -0.03703 -2.24086 D90 0.12086 0.00025 0.00000 0.03855 0.03857 0.15943 D91 -1.96282 0.00043 0.00000 0.03495 0.03491 -1.92791 D92 2.20379 0.00038 0.00000 0.03718 0.03712 2.24091 D93 -0.48300 -0.00017 0.00000 0.00301 0.00314 -0.47985 D94 -1.57562 -0.00002 0.00000 -0.00396 -0.00396 -1.57958 D95 1.57548 0.00002 0.00000 0.00409 0.00408 1.57956 D96 0.48285 0.00017 0.00000 -0.00288 -0.00302 0.47984 D97 -2.59536 -0.00007 0.00000 0.00357 0.00364 -2.59172 D98 2.59520 0.00007 0.00000 -0.00339 -0.00346 2.59174 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043452 0.001800 NO RMS Displacement 0.008563 0.001200 NO Predicted change in Energy=-1.124072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836514 -0.438565 0.015727 2 6 0 -3.752939 -1.108708 -1.102397 3 6 0 -3.752420 -2.497539 -1.103598 4 6 0 -0.893480 -2.506536 -0.758764 5 6 0 -0.893943 -1.098484 -0.757491 6 1 0 -3.473827 -0.457030 -1.913517 7 1 0 -0.328576 -0.557455 -1.513848 8 1 0 -0.327743 -3.045827 -1.516081 9 1 0 -1.938876 0.641642 -0.077810 10 1 0 -3.473102 -3.147509 -1.916029 11 6 0 -2.286659 -1.025633 1.337819 12 1 0 -1.599878 -0.663473 2.115507 13 1 0 -3.270208 -0.620785 1.600259 14 6 0 -1.835746 -3.168430 0.013179 15 1 0 -1.937319 -4.248549 -0.082229 16 6 0 -2.286174 -2.584057 1.336387 17 1 0 -3.269450 -2.989996 1.598138 18 1 0 -1.599109 -2.947223 2.113350 19 8 0 -4.833884 -0.656090 -0.349384 20 8 0 -4.833168 -2.952176 -0.351440 21 6 0 -5.439748 -1.804854 0.236914 22 1 0 -5.269575 -1.805758 1.322381 23 1 0 -6.517330 -1.804990 0.025658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317753 0.000000 3 C 3.027039 1.388831 0.000000 4 C 2.401178 3.201330 2.879676 0.000000 5 C 1.386290 2.879743 3.201256 1.408053 0.000000 6 H 2.530438 1.077267 2.212976 3.491722 2.898906 7 H 2.151189 3.492768 3.956632 2.165221 1.088314 8 H 3.379444 3.956707 3.492733 1.088312 2.165222 9 H 1.089070 2.721090 3.767711 3.386381 2.140535 10 H 3.707895 2.212920 1.077277 2.899062 3.491815 11 C 1.514994 2.848075 3.205539 2.920562 2.517000 12 H 2.125006 3.897282 4.284842 3.486734 2.990267 13 H 2.144627 2.788449 3.326497 3.843161 3.381393 14 C 2.729866 3.026977 2.317526 1.386314 2.401167 15 H 3.812576 3.767734 2.720997 2.140540 3.386373 16 C 2.559194 3.205577 2.847963 2.516995 2.920541 17 H 3.326730 3.326544 2.788396 3.381414 3.843155 18 H 3.278681 4.284875 3.897143 2.990177 3.486664 19 O 3.027350 1.392959 2.264804 4.372474 3.985649 20 O 3.928484 2.264775 1.393001 3.985681 4.372476 21 C 3.859918 2.263559 2.263594 4.706622 4.706606 22 H 3.919498 2.943741 2.943754 4.896168 4.896147 23 H 4.876192 3.065807 3.065871 5.721466 5.721446 6 7 8 9 10 6 H 0.000000 7 H 3.172132 0.000000 8 H 4.093614 2.488372 0.000000 9 H 2.633054 2.468422 4.273383 0.000000 10 H 2.690481 4.093674 3.172315 4.482251 0.000000 11 C 3.507686 3.490743 4.007903 2.214671 4.061716 12 H 4.448295 3.847033 4.525745 2.574662 5.092414 13 H 3.523478 4.284259 4.924481 2.486380 4.334719 14 C 3.707715 3.379432 2.151219 3.812553 2.530458 15 H 4.482197 4.273378 2.468443 4.890193 2.633200 16 C 4.061606 4.007885 3.490739 3.539168 3.507776 17 H 4.334675 4.924475 4.284288 4.215214 3.523585 18 H 5.092277 4.525684 3.846930 4.218599 4.448355 19 O 2.082280 4.654407 5.232336 3.184169 3.242419 20 O 3.242476 5.232325 4.654462 4.622481 2.082276 21 C 3.210269 5.544840 5.544872 4.282581 3.210231 22 H 3.938884 5.832317 5.832353 4.363927 3.938897 23 H 3.852312 6.498238 6.498279 5.192201 3.852250 11 12 13 14 15 11 C 0.000000 12 H 1.098920 0.000000 13 H 1.095512 1.748515 0.000000 14 C 2.559213 3.278753 3.326710 0.000000 15 H 3.539175 4.218611 4.215215 1.089072 0.000000 16 C 1.558425 2.183271 2.211875 1.515010 2.214657 17 H 2.211870 2.909958 2.369213 2.144631 2.486395 18 H 2.183273 2.283752 2.910009 2.125006 2.574568 19 O 3.077592 4.066267 2.499487 3.928375 4.622469 20 O 3.612461 4.666706 3.418678 3.027251 3.184179 21 C 3.429453 4.424529 2.822700 3.859822 4.282582 22 H 3.083280 3.924351 2.340693 3.919447 4.363953 23 H 4.497526 5.463685 3.798093 4.876100 5.192217 16 17 18 19 20 16 C 0.000000 17 H 1.095506 0.000000 18 H 1.098917 1.748518 0.000000 19 O 3.612438 3.418686 4.666703 0.000000 20 O 3.077573 2.499499 4.066246 2.296087 0.000000 21 C 3.429436 2.822709 4.424537 1.424948 1.424938 22 H 3.083282 2.340718 3.924397 2.075177 2.075187 23 H 4.497515 3.798112 5.463703 2.072346 2.072351 21 22 23 21 C 0.000000 22 H 1.098726 0.000000 23 H 1.098095 1.799551 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194102 1.364939 0.079458 2 6 0 -0.758206 0.694360 -0.974486 3 6 0 -0.758137 -0.694471 -0.974371 4 6 0 2.110583 -0.704074 -0.723599 5 6 0 2.110577 0.703978 -0.723663 6 1 0 -0.505688 1.345178 -1.794959 7 1 0 2.650961 1.244104 -1.498697 8 1 0 2.650986 -1.244269 -1.498569 9 1 0 1.089043 2.445090 -0.011704 10 1 0 -0.505841 -1.345303 -1.794913 11 6 0 0.787443 0.779273 1.416182 12 1 0 1.499499 1.141947 2.170549 13 1 0 -0.186838 1.184692 1.710391 14 6 0 1.193979 -1.364927 0.079505 15 1 0 1.089009 -2.445103 -0.011479 16 6 0 0.787420 -0.779152 1.416230 17 1 0 -0.186850 -1.184521 1.710518 18 1 0 1.499522 -1.141805 2.170560 19 8 0 -1.813705 1.148047 -0.186816 20 8 0 -1.813736 -1.148041 -0.186692 21 6 0 -2.400329 0.000038 0.420163 22 1 0 -2.194601 0.000108 1.499456 23 1 0 -3.484267 0.000053 0.244408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093580 1.0139465 0.9497355 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 650.6374408621 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000222 -0.002113 0.000052 Ang= 0.24 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) = -500.488665584 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.000345934 -0.000042805 -0.000029070 2 6 -0.000271581 -0.000244962 0.000057534 3 6 -0.000294198 0.000243905 0.000047782 4 6 -0.000047661 -0.000065454 0.000007520 5 6 -0.000033244 0.000063267 0.000006519 6 1 0.000048527 0.000006246 0.000043471 7 1 0.000016156 0.000006958 0.000024982 8 1 0.000015423 -0.000007580 0.000024208 9 1 -0.000031731 -0.000005629 0.000013535 10 1 0.000054467 -0.000006812 0.000048885 11 6 -0.000000797 -0.000014738 0.000018049 12 1 0.000023471 -0.000003022 -0.000048658 13 1 -0.000008490 -0.000089773 0.000075782 14 6 0.000360383 0.000049334 -0.000023164 15 1 -0.000037485 0.000006522 0.000009071 16 6 0.000000140 0.000013711 0.000013114 17 1 -0.000011224 0.000088886 0.000077929 18 1 0.000023878 0.000003264 -0.000048046 19 8 -0.000166402 -0.000156795 0.000208842 20 8 -0.000160518 0.000157175 0.000211402 21 6 -0.000090530 -0.000000557 -0.000599404 22 1 0.000195130 -0.000000186 -0.000111439 23 1 0.000070353 -0.000000953 -0.000028842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599404 RMS 0.000132758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322715 RMS 0.000061856 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04202 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02290 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22982 0.23902 0.25513 Eigenvalues --- 0.26024 0.27569 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35162 Eigenvalues --- 0.35183 0.36041 0.36144 0.38801 0.38923 Eigenvalues --- 0.40703 0.40970 0.43200 Eigenvectors required to have negative eigenvalues: R1 R9 D30 D31 D36 1 0.56373 0.56296 -0.17306 0.17295 0.14707 D47 R5 D29 D25 D14 1 -0.14695 -0.13294 -0.11394 0.11382 -0.10524 RFO step: Lambda0=2.384675871D-06 Lambda=-7.96641346D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186448 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37992 0.00024 0.00000 -0.00339 -0.00339 4.37653 R2 2.61971 -0.00006 0.00000 0.00049 0.00049 2.62020 R3 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R4 2.86292 -0.00003 0.00000 0.00032 0.00032 2.86324 R5 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R6 2.03574 -0.00002 0.00000 0.00005 0.00005 2.03579 R7 2.63231 -0.00001 0.00000 -0.00005 -0.00005 2.63226 R8 2.03576 -0.00002 0.00000 0.00000 0.00000 2.03575 R9 4.37949 0.00024 0.00000 -0.00138 -0.00138 4.37811 R10 2.63239 -0.00001 0.00000 -0.00029 -0.00029 2.63210 R11 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R12 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R13 2.61975 -0.00007 0.00000 0.00036 0.00036 2.62011 R14 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R15 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07657 R16 2.07022 0.00002 0.00000 0.00002 0.00001 2.07023 R17 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R18 4.42327 0.00003 0.00000 0.01169 0.01170 4.43496 R19 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R20 2.86295 -0.00004 0.00000 0.00022 0.00022 2.86318 R21 2.07021 0.00002 0.00000 0.00005 0.00004 2.07025 R22 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07659 R23 4.42332 0.00003 0.00000 0.01166 0.01166 4.43498 R24 2.69276 -0.00032 0.00000 -0.00115 -0.00115 2.69161 R25 2.69274 -0.00032 0.00000 -0.00109 -0.00109 2.69165 R26 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 A1 1.72691 0.00007 0.00000 0.00066 0.00066 1.72757 A2 1.73922 -0.00002 0.00000 0.00052 0.00052 1.73974 A3 1.63411 -0.00007 0.00000 0.00104 0.00104 1.63516 A4 2.08078 -0.00001 0.00000 -0.00009 -0.00009 2.08069 A5 2.09937 0.00002 0.00000 -0.00043 -0.00043 2.09894 A6 2.01681 -0.00001 0.00000 -0.00046 -0.00046 2.01635 A7 1.86423 -0.00001 0.00000 0.00019 0.00019 1.86443 A8 1.54489 -0.00007 0.00000 0.00004 0.00004 1.54493 A9 1.86179 0.00011 0.00000 0.00307 0.00307 1.86486 A10 2.21954 0.00003 0.00000 -0.00120 -0.00120 2.21834 A11 1.90254 -0.00002 0.00000 -0.00038 -0.00038 1.90216 A12 1.99492 -0.00001 0.00000 -0.00027 -0.00027 1.99465 A13 2.21943 0.00003 0.00000 -0.00083 -0.00083 2.21859 A14 1.86437 -0.00002 0.00000 -0.00029 -0.00029 1.86408 A15 1.90246 -0.00002 0.00000 -0.00014 -0.00014 1.90232 A16 1.54511 -0.00007 0.00000 -0.00068 -0.00068 1.54443 A17 1.99485 -0.00001 0.00000 -0.00004 -0.00004 1.99481 A18 1.86186 0.00011 0.00000 0.00293 0.00293 1.86479 A19 2.09016 0.00002 0.00000 0.00028 0.00028 2.09045 A20 2.06772 -0.00002 0.00000 -0.00014 -0.00014 2.06757 A21 2.09927 0.00000 0.00000 0.00005 0.00005 2.09932 A22 2.06776 -0.00002 0.00000 -0.00030 -0.00030 2.06746 A23 2.09925 0.00001 0.00000 0.00012 0.00012 2.09937 A24 2.09016 0.00002 0.00000 0.00031 0.00031 2.09046 A25 1.87987 -0.00001 0.00000 -0.00024 -0.00024 1.87963 A26 1.90987 0.00000 0.00000 0.00060 0.00061 1.91048 A27 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A28 1.84395 0.00003 0.00000 0.00039 0.00039 1.84434 A29 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A30 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A31 2.15478 0.00002 0.00000 0.00101 0.00100 2.15578 A32 1.72702 0.00007 0.00000 0.00025 0.00025 1.72726 A33 1.73935 -0.00002 0.00000 0.00041 0.00041 1.73976 A34 1.63417 -0.00006 0.00000 0.00064 0.00064 1.63481 A35 2.08075 -0.00001 0.00000 0.00000 0.00000 2.08074 A36 2.09931 0.00002 0.00000 -0.00022 -0.00022 2.09909 A37 2.01677 -0.00001 0.00000 -0.00035 -0.00035 2.01642 A38 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96758 A39 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A40 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A41 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A42 1.87985 -0.00001 0.00000 -0.00017 -0.00017 1.87968 A43 1.84396 0.00003 0.00000 0.00034 0.00034 1.84430 A44 2.15476 0.00002 0.00000 0.00110 0.00110 2.15585 A45 1.86546 -0.00006 0.00000 0.00001 0.00001 1.86547 A46 1.86547 -0.00006 0.00000 -0.00003 -0.00003 1.86544 A47 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A48 1.91909 -0.00013 0.00000 -0.00107 -0.00107 1.91802 A49 1.91578 -0.00001 0.00000 0.00041 0.00041 1.91619 A50 1.91912 -0.00013 0.00000 -0.00115 -0.00115 1.91797 A51 1.91580 -0.00001 0.00000 0.00035 0.00035 1.91615 A52 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A53 1.06129 -0.00005 0.00000 -0.00403 -0.00402 1.05727 A54 1.82261 0.00011 0.00000 0.00111 0.00111 1.82372 A55 1.82260 0.00011 0.00000 0.00106 0.00106 1.82366 D1 0.98634 0.00000 0.00000 0.00007 0.00007 0.98641 D2 -1.25773 0.00000 0.00000 0.00130 0.00130 -1.25643 D3 3.01904 0.00002 0.00000 0.00123 0.00123 3.02027 D4 3.11341 0.00001 0.00000 0.00033 0.00033 3.11374 D5 0.86934 0.00001 0.00000 0.00155 0.00155 0.87089 D6 -1.13707 0.00003 0.00000 0.00148 0.00148 -1.13559 D7 -1.13308 -0.00002 0.00000 0.00017 0.00017 -1.13291 D8 2.90603 -0.00002 0.00000 0.00139 0.00139 2.90743 D9 0.89963 0.00000 0.00000 0.00132 0.00132 0.90095 D10 -1.13897 0.00002 0.00000 0.00014 0.00014 -1.13883 D11 1.75900 0.00003 0.00000 0.00077 0.00077 1.75977 D12 -2.99614 0.00000 0.00000 -0.00086 -0.00086 -2.99700 D13 -0.09817 0.00001 0.00000 -0.00024 -0.00023 -0.09840 D14 0.59869 -0.00001 0.00000 0.00168 0.00168 0.60037 D15 -2.78652 0.00000 0.00000 0.00231 0.00231 -2.78421 D16 -2.95489 0.00003 0.00000 -0.00027 -0.00027 -2.95517 D17 -0.95846 0.00006 0.00000 0.00037 0.00037 -0.95809 D18 1.22290 0.00005 0.00000 -0.00036 -0.00036 1.22254 D19 1.53831 -0.00002 0.00000 -0.00161 -0.00161 1.53670 D20 -2.74845 0.00001 0.00000 -0.00097 -0.00096 -2.74941 D21 -0.56709 0.00000 0.00000 -0.00169 -0.00169 -0.56878 D22 -1.16587 -0.00002 0.00000 0.00075 0.00075 -1.16512 D23 0.83056 0.00001 0.00000 0.00140 0.00140 0.83196 D24 3.01192 -0.00001 0.00000 0.00067 0.00067 3.01259 D25 -1.76758 0.00010 0.00000 0.00153 0.00153 -1.76605 D26 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D27 2.00554 0.00011 0.00000 0.00319 0.00319 2.00873 D28 -0.00038 0.00000 0.00000 0.00119 0.00119 0.00081 D29 1.76718 -0.00010 0.00000 -0.00034 -0.00034 1.76684 D30 -2.51045 0.00001 0.00000 0.00286 0.00286 -2.50759 D31 2.51017 -0.00001 0.00000 -0.00197 -0.00197 2.50820 D32 -2.00545 -0.00011 0.00000 -0.00350 -0.00350 -2.00895 D33 0.00011 0.00000 0.00000 -0.00031 -0.00031 -0.00020 D34 -1.90750 -0.00008 0.00000 -0.00186 -0.00186 -1.90936 D35 0.09952 -0.00005 0.00000 -0.00022 -0.00022 0.09930 D36 2.69914 -0.00005 0.00000 -0.00331 -0.00331 2.69583 D37 -0.98630 0.00000 0.00000 -0.00003 -0.00003 -0.98634 D38 -3.11341 -0.00001 0.00000 -0.00022 -0.00022 -3.11364 D39 1.13309 0.00002 0.00000 -0.00007 -0.00007 1.13302 D40 1.25775 0.00000 0.00000 -0.00123 -0.00123 1.25653 D41 -0.86936 -0.00001 0.00000 -0.00142 -0.00142 -0.87077 D42 -2.90604 0.00002 0.00000 -0.00127 -0.00127 -2.90731 D43 -3.01902 -0.00002 0.00000 -0.00116 -0.00116 -3.02018 D44 1.13705 -0.00003 0.00000 -0.00135 -0.00135 1.13571 D45 -0.89963 0.00000 0.00000 -0.00119 -0.00120 -0.90083 D46 -0.09969 0.00005 0.00000 0.00072 0.00072 -0.09897 D47 -2.69888 0.00004 0.00000 0.00246 0.00246 -2.69642 D48 1.90749 0.00008 0.00000 0.00183 0.00183 1.90932 D49 2.89930 0.00001 0.00000 0.00058 0.00058 2.89988 D50 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D51 0.00012 0.00000 0.00000 -0.00031 -0.00031 -0.00020 D52 -2.89916 -0.00001 0.00000 -0.00091 -0.00091 -2.90007 D53 1.13889 -0.00002 0.00000 -0.00016 -0.00016 1.13873 D54 2.99627 0.00000 0.00000 0.00048 0.00048 2.99675 D55 -0.59889 0.00001 0.00000 -0.00102 -0.00102 -0.59991 D56 -1.75899 -0.00003 0.00000 -0.00109 -0.00109 -1.76008 D57 0.09839 -0.00001 0.00000 -0.00045 -0.00045 0.09794 D58 2.78642 0.00000 0.00000 -0.00195 -0.00195 2.78446 D59 1.77946 -0.00005 0.00000 -0.00570 -0.00570 1.77377 D60 -2.48425 -0.00004 0.00000 -0.00548 -0.00548 -2.48973 D61 -0.41223 -0.00004 0.00000 -0.00535 -0.00535 -0.41758 D62 -0.00007 0.00000 0.00000 0.00041 0.00041 0.00035 D63 -2.15945 0.00001 0.00000 0.00036 0.00036 -2.15910 D64 2.08965 -0.00001 0.00000 0.00026 0.00026 2.08991 D65 -2.08979 0.00001 0.00000 0.00063 0.00063 -2.08917 D66 2.03400 0.00002 0.00000 0.00057 0.00057 2.03457 D67 -0.00008 0.00000 0.00000 0.00047 0.00047 0.00039 D68 2.15933 -0.00001 0.00000 0.00046 0.00046 2.15979 D69 -0.00006 0.00000 0.00000 0.00040 0.00040 0.00035 D70 -2.03414 -0.00002 0.00000 0.00030 0.00030 -2.03383 D71 0.44625 0.00004 0.00000 0.00524 0.00524 0.45149 D72 -1.27608 -0.00002 0.00000 0.00530 0.00530 -1.27077 D73 -1.22289 -0.00005 0.00000 0.00025 0.00025 -1.22264 D74 0.95846 -0.00006 0.00000 -0.00047 -0.00047 0.95799 D75 2.95490 -0.00003 0.00000 0.00016 0.00016 2.95506 D76 0.56724 0.00000 0.00000 0.00089 0.00089 0.56814 D77 2.74860 -0.00001 0.00000 0.00017 0.00017 2.74877 D78 -1.53815 0.00002 0.00000 0.00080 0.00080 -1.53735 D79 -3.01208 0.00001 0.00000 -0.00047 -0.00047 -3.01255 D80 -0.83072 0.00000 0.00000 -0.00119 -0.00120 -0.83192 D81 1.16571 0.00003 0.00000 -0.00057 -0.00057 1.16515 D82 0.41231 0.00004 0.00000 0.00473 0.00473 0.41704 D83 -1.77938 0.00005 0.00000 0.00509 0.00509 -1.77430 D84 2.48435 0.00004 0.00000 0.00481 0.00481 2.48916 D85 -0.44628 -0.00004 0.00000 -0.00497 -0.00497 -0.45125 D86 1.27607 0.00002 0.00000 -0.00495 -0.00495 1.27112 D87 -0.15936 0.00006 0.00000 0.00057 0.00057 -0.15879 D88 1.92799 -0.00007 0.00000 -0.00102 -0.00102 1.92697 D89 -2.24086 -0.00002 0.00000 -0.00047 -0.00047 -2.24133 D90 0.15943 -0.00006 0.00000 -0.00076 -0.00076 0.15866 D91 -1.92791 0.00007 0.00000 0.00078 0.00078 -1.92713 D92 2.24091 0.00002 0.00000 0.00032 0.00032 2.24123 D93 -0.47985 -0.00003 0.00000 -0.00165 -0.00165 -0.48150 D94 -1.57958 -0.00002 0.00000 0.00222 0.00221 -1.57736 D95 1.57956 0.00001 0.00000 -0.00217 -0.00216 1.57740 D96 0.47984 0.00003 0.00000 0.00170 0.00170 0.48153 D97 -2.59172 -0.00001 0.00000 -0.00197 -0.00197 -2.59369 D98 2.59174 0.00001 0.00000 0.00190 0.00189 2.59364 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009819 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-2.790787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836947 -0.438952 0.015460 2 6 0 -3.752902 -1.108431 -1.100151 3 6 0 -3.752694 -2.497621 -1.101539 4 6 0 -0.893676 -2.506390 -0.759497 5 6 0 -0.894232 -1.098600 -0.758282 6 1 0 -3.473818 -0.457720 -1.912092 7 1 0 -0.328779 -0.557284 -1.514348 8 1 0 -0.327784 -3.045938 -1.516504 9 1 0 -1.939029 0.641351 -0.077363 10 1 0 -3.472814 -3.146828 -1.914384 11 6 0 -2.284566 -1.025829 1.338686 12 1 0 -1.596189 -0.663368 2.114757 13 1 0 -3.267918 -0.621820 1.603181 14 6 0 -1.835627 -3.168230 0.013214 15 1 0 -1.936991 -4.248420 -0.081661 16 6 0 -2.284071 -2.584023 1.337302 17 1 0 -3.267262 -2.989138 1.600740 18 1 0 -1.595760 -2.947414 2.113007 19 8 0 -4.835841 -0.656180 -0.349834 20 8 0 -4.835220 -2.951880 -0.351996 21 6 0 -5.443074 -1.804730 0.233978 22 1 0 -5.274351 -1.805737 1.319595 23 1 0 -6.520120 -1.804840 0.020462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315961 0.000000 3 C 3.025870 1.389190 0.000000 4 C 2.400962 3.200861 2.879420 0.000000 5 C 1.386551 2.879056 3.200920 1.407790 0.000000 6 H 2.528865 1.077294 2.212682 3.490367 2.897632 7 H 2.151484 3.492841 3.957083 2.165160 1.088299 8 H 3.379477 3.957110 3.493259 1.088304 2.165153 9 H 1.089078 2.719921 3.767156 3.386199 2.140720 10 H 3.705800 2.212801 1.077274 2.897565 3.490114 11 C 1.515161 2.847939 3.205662 2.920447 2.517062 12 H 2.124941 3.896809 4.284805 3.485913 2.989402 13 H 2.145222 2.789265 3.327033 3.843290 3.382043 14 C 2.729280 3.026268 2.316795 1.386502 2.401000 15 H 3.812019 3.767543 2.720703 2.140710 3.386226 16 C 2.559007 3.205622 2.848204 2.517100 2.920549 17 H 3.326013 3.326818 2.789184 3.381964 3.843227 18 H 3.278758 4.284799 3.897177 2.989767 3.486338 19 O 3.028860 1.392933 2.264767 4.373987 3.987336 20 O 3.929310 2.264830 1.392849 3.987517 4.373911 21 C 3.862286 2.263054 2.262982 4.709177 4.709052 22 H 3.922323 2.942144 2.942114 4.899373 4.899292 23 H 4.878298 3.065658 3.065531 5.723407 5.723272 6 7 8 9 10 6 H 0.000000 7 H 3.171654 0.000000 8 H 4.093030 2.488655 0.000000 9 H 2.632445 2.468715 4.273563 0.000000 10 H 2.689109 4.092765 3.171703 4.480786 0.000000 11 C 3.507795 3.490621 4.007736 2.214516 4.061162 12 H 4.447842 3.845515 4.524550 2.573951 5.091490 13 H 3.525120 4.285054 4.924751 2.487122 4.334849 14 C 3.706392 3.379508 2.151415 3.812061 2.529125 15 H 4.481263 4.273572 2.468661 4.889773 2.632703 16 C 4.061432 4.007835 3.490650 3.538837 3.507609 17 H 4.334828 4.924669 4.284970 4.214343 3.524658 18 H 5.091866 4.525004 3.845884 4.218387 4.447806 19 O 2.082101 4.656123 5.233989 3.185804 3.241756 20 O 3.241627 5.233847 4.656383 4.623274 2.082116 21 C 3.209053 5.546961 5.547160 4.284692 3.209145 22 H 3.937368 5.835113 5.835245 4.366247 3.937344 23 H 3.850903 6.499596 6.499817 5.194211 3.851056 11 12 13 14 15 11 C 0.000000 12 H 1.098876 0.000000 13 H 1.095519 1.748746 0.000000 14 C 2.558966 3.278437 3.326208 0.000000 15 H 3.538825 4.218174 4.214533 1.089075 0.000000 16 C 1.558194 2.183239 2.211083 1.515127 2.214529 17 H 2.211096 2.909623 2.367320 2.145202 2.487144 18 H 2.183235 2.284046 2.909368 2.124953 2.574029 19 O 3.081678 4.070578 2.504761 3.929820 4.623789 20 O 3.615787 4.670491 3.421745 3.029479 3.186506 21 C 3.435584 4.431542 2.829364 3.862842 4.285308 22 H 3.089892 3.932705 2.346882 3.922734 4.366714 23 H 4.503831 5.471209 3.805438 4.878869 5.194861 16 17 18 19 20 16 C 0.000000 17 H 1.095528 0.000000 18 H 1.098883 1.748736 0.000000 19 O 3.615872 3.421677 4.670488 0.000000 20 O 3.081787 2.504608 4.070671 2.295701 0.000000 21 C 3.435684 2.829315 4.431513 1.424337 1.424362 22 H 3.089954 2.346889 3.932552 2.073828 2.073813 23 H 4.503921 3.805382 5.471156 2.072037 2.072032 21 22 23 21 C 0.000000 22 H 1.098651 0.000000 23 H 1.098006 1.799913 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193929 1.364624 0.078897 2 6 0 -0.758439 0.694885 -0.971522 3 6 0 -0.758551 -0.694305 -0.972066 4 6 0 2.110316 -0.703488 -0.725944 5 6 0 2.110077 0.704302 -0.725574 6 1 0 -0.506572 1.345043 -1.792753 7 1 0 2.650003 1.245037 -1.500481 8 1 0 2.650435 -1.243618 -1.501145 9 1 0 1.089010 2.444893 -0.011119 10 1 0 -0.506174 -1.344066 -1.793428 11 6 0 0.790754 0.778645 1.416728 12 1 0 1.504803 1.141427 2.169092 13 1 0 -0.183110 1.183029 1.713755 14 6 0 1.194637 -1.364656 0.078280 15 1 0 1.089940 -2.444880 -0.012486 16 6 0 0.790896 -0.779549 1.416284 17 1 0 -0.183002 -1.184291 1.712744 18 1 0 1.504724 -1.142619 2.168728 19 8 0 -1.815557 1.147825 -0.185641 20 8 0 -1.815461 -1.147876 -0.186417 21 6 0 -2.403127 -0.000238 0.418879 22 1 0 -2.198147 -0.000624 1.498238 23 1 0 -3.486719 -0.000244 0.241548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100643 1.0129566 0.9488532 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 650.5601920889 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000178 -0.000345 -0.000042 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668679 A.U. after 9 cycles NFock= 9 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 0.000116635 -0.000012826 0.000025832 2 6 -0.000072018 -0.000133054 -0.000040631 3 6 -0.000036548 0.000129571 -0.000028526 4 6 -0.000023805 -0.000051504 0.000001598 5 6 -0.000042828 0.000054269 0.000008034 6 1 0.000027378 0.000017664 0.000035459 7 1 0.000004585 0.000004776 0.000007704 8 1 0.000005198 -0.000004082 0.000008502 9 1 -0.000031485 -0.000006387 -0.000015782 10 1 0.000019236 -0.000017981 0.000028176 11 6 -0.000006756 0.000003044 -0.000039922 12 1 0.000012532 0.000000635 -0.000006184 13 1 0.000001590 -0.000010159 0.000048196 14 6 0.000091722 0.000007666 0.000020643 15 1 -0.000025092 0.000005249 -0.000012464 16 6 -0.000005863 -0.000001507 -0.000031465 17 1 0.000005135 0.000010467 0.000045378 18 1 0.000011568 -0.000000066 -0.000006571 19 8 0.000015243 0.000070612 -0.000018496 20 8 0.000009356 -0.000069483 -0.000021968 21 6 -0.000095661 0.000001502 -0.000003340 22 1 0.000016715 0.000000291 0.000010649 23 1 0.000003161 0.000001303 -0.000014823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133054 RMS 0.000039821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050091 RMS 0.000012982 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00055 0.00104 0.00209 0.00370 Eigenvalues --- 0.00463 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15476 0.16190 Eigenvalues --- 0.16905 0.18892 0.23025 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35162 Eigenvalues --- 0.35184 0.36041 0.36144 0.38801 0.38923 Eigenvalues --- 0.40704 0.40977 0.43194 Eigenvectors required to have negative eigenvalues: R9 R1 D31 D30 D47 1 0.56964 0.56362 0.17071 -0.16783 -0.14736 D36 R5 D25 D29 D55 1 0.14466 -0.13203 0.11975 -0.11586 0.10567 RFO step: Lambda0=2.272929022D-07 Lambda=-1.10617526D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137094 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37653 0.00005 0.00000 0.00247 0.00247 4.37900 R2 2.62020 -0.00005 0.00000 -0.00008 -0.00008 2.62012 R3 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R4 2.86324 -0.00001 0.00000 -0.00024 -0.00024 2.86300 R5 2.62519 -0.00005 0.00000 0.00004 0.00004 2.62523 R6 2.03579 -0.00001 0.00000 -0.00012 -0.00012 2.03567 R7 2.63226 0.00002 0.00000 -0.00039 -0.00039 2.63187 R8 2.03575 -0.00001 0.00000 0.00008 0.00008 2.03583 R9 4.37811 0.00004 0.00000 -0.00569 -0.00569 4.37242 R10 2.63210 0.00002 0.00000 0.00048 0.00048 2.63259 R11 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R12 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R13 2.62011 -0.00003 0.00000 0.00042 0.00042 2.62053 R14 2.05659 0.00000 0.00000 0.00002 0.00002 2.05661 R15 2.07657 0.00000 0.00000 0.00006 0.00006 2.07663 R16 2.07023 0.00002 0.00000 0.00008 0.00008 2.07031 R17 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R18 4.43496 0.00001 0.00000 0.00936 0.00936 4.44432 R19 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R20 2.86318 -0.00001 0.00000 0.00012 0.00012 2.86330 R21 2.07025 0.00002 0.00000 -0.00002 -0.00002 2.07023 R22 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07658 R23 4.43498 0.00002 0.00000 0.00962 0.00962 4.44460 R24 2.69161 0.00003 0.00000 0.00047 0.00047 2.69208 R25 2.69165 0.00004 0.00000 0.00020 0.00020 2.69185 R26 2.07615 0.00005 0.00000 0.00000 0.00000 2.07615 R27 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A1 1.72757 0.00000 0.00000 -0.00088 -0.00088 1.72670 A2 1.73974 -0.00001 0.00000 -0.00050 -0.00050 1.73924 A3 1.63516 0.00000 0.00000 0.00001 0.00001 1.63517 A4 2.08069 0.00000 0.00000 0.00029 0.00029 2.08098 A5 2.09894 0.00000 0.00000 0.00009 0.00009 2.09903 A6 2.01635 0.00000 0.00000 0.00022 0.00022 2.01657 A7 1.86443 0.00000 0.00000 -0.00085 -0.00085 1.86358 A8 1.54493 -0.00002 0.00000 -0.00186 -0.00186 1.54307 A9 1.86486 0.00000 0.00000 0.00049 0.00049 1.86535 A10 2.21834 0.00001 0.00000 0.00065 0.00065 2.21899 A11 1.90216 0.00002 0.00000 0.00054 0.00054 1.90269 A12 1.99465 -0.00002 0.00000 0.00025 0.00025 1.99490 A13 2.21859 0.00001 0.00000 -0.00071 -0.00072 2.21788 A14 1.86408 0.00000 0.00000 0.00097 0.00097 1.86505 A15 1.90232 0.00002 0.00000 -0.00034 -0.00034 1.90198 A16 1.54443 -0.00002 0.00000 0.00083 0.00083 1.54526 A17 1.99481 -0.00002 0.00000 -0.00062 -0.00062 1.99419 A18 1.86479 0.00000 0.00000 0.00093 0.00093 1.86572 A19 2.09045 0.00001 0.00000 0.00013 0.00013 2.09057 A20 2.06757 -0.00001 0.00000 -0.00041 -0.00041 2.06716 A21 2.09932 0.00000 0.00000 0.00018 0.00018 2.09950 A22 2.06746 0.00000 0.00000 0.00019 0.00019 2.06765 A23 2.09937 0.00000 0.00000 -0.00009 -0.00009 2.09928 A24 2.09046 0.00000 0.00000 0.00004 0.00004 2.09050 A25 1.87963 -0.00001 0.00000 -0.00011 -0.00011 1.87952 A26 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A27 1.96759 0.00000 0.00000 -0.00011 -0.00011 1.96749 A28 1.84434 0.00000 0.00000 -0.00018 -0.00018 1.84416 A29 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A30 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A31 2.15578 0.00001 0.00000 0.00038 0.00038 2.15616 A32 1.72726 0.00000 0.00000 0.00075 0.00075 1.72802 A33 1.73976 -0.00001 0.00000 -0.00045 -0.00045 1.73931 A34 1.63481 0.00000 0.00000 0.00181 0.00181 1.63663 A35 2.08074 0.00000 0.00000 -0.00001 -0.00001 2.08074 A36 2.09909 0.00000 0.00000 -0.00076 -0.00077 2.09833 A37 2.01642 0.00000 0.00000 -0.00016 -0.00016 2.01626 A38 1.96758 0.00000 0.00000 -0.00001 -0.00001 1.96757 A39 1.94904 -0.00001 0.00000 -0.00018 -0.00019 1.94886 A40 1.90738 0.00000 0.00000 -0.00008 -0.00008 1.90730 A41 1.91048 0.00001 0.00000 0.00065 0.00065 1.91113 A42 1.87968 -0.00001 0.00000 -0.00041 -0.00041 1.87927 A43 1.84430 0.00000 0.00000 0.00002 0.00002 1.84433 A44 2.15585 0.00001 0.00000 -0.00012 -0.00012 2.15573 A45 1.86547 -0.00002 0.00000 -0.00006 -0.00006 1.86541 A46 1.86544 -0.00001 0.00000 0.00010 0.00010 1.86554 A47 1.87431 0.00000 0.00000 0.00002 0.00002 1.87433 A48 1.91802 -0.00001 0.00000 -0.00023 -0.00023 1.91778 A49 1.91619 0.00000 0.00000 -0.00012 -0.00012 1.91606 A50 1.91797 -0.00001 0.00000 0.00004 0.00004 1.91801 A51 1.91615 0.00000 0.00000 0.00009 0.00009 1.91624 A52 1.92068 0.00002 0.00000 0.00020 0.00020 1.92089 A53 1.05727 -0.00001 0.00000 -0.00267 -0.00267 1.05460 A54 1.82372 0.00001 0.00000 -0.00057 -0.00057 1.82314 A55 1.82366 0.00001 0.00000 -0.00016 -0.00016 1.82350 D1 0.98641 0.00000 0.00000 -0.00005 -0.00005 0.98636 D2 -1.25643 0.00000 0.00000 0.00011 0.00011 -1.25632 D3 3.02027 0.00002 0.00000 0.00039 0.00039 3.02066 D4 3.11374 0.00000 0.00000 -0.00015 -0.00015 3.11359 D5 0.87089 -0.00001 0.00000 0.00001 0.00001 0.87090 D6 -1.13559 0.00002 0.00000 0.00029 0.00029 -1.13530 D7 -1.13291 0.00000 0.00000 0.00000 0.00000 -1.13291 D8 2.90743 -0.00001 0.00000 0.00016 0.00016 2.90759 D9 0.90095 0.00002 0.00000 0.00045 0.00045 0.90139 D10 -1.13883 0.00000 0.00000 0.00019 0.00019 -1.13864 D11 1.75977 0.00000 0.00000 0.00082 0.00082 1.76059 D12 -2.99700 0.00001 0.00000 0.00124 0.00124 -2.99576 D13 -0.09840 0.00001 0.00000 0.00187 0.00187 -0.09653 D14 0.60037 0.00000 0.00000 -0.00032 -0.00032 0.60005 D15 -2.78421 0.00000 0.00000 0.00031 0.00031 -2.78390 D16 -2.95517 0.00000 0.00000 -0.00045 -0.00045 -2.95562 D17 -0.95809 0.00000 0.00000 -0.00039 -0.00039 -0.95848 D18 1.22254 0.00000 0.00000 -0.00015 -0.00015 1.22239 D19 1.53670 0.00000 0.00000 0.00055 0.00055 1.53725 D20 -2.74941 0.00000 0.00000 0.00061 0.00061 -2.74879 D21 -0.56878 0.00000 0.00000 0.00085 0.00085 -0.56793 D22 -1.16512 -0.00001 0.00000 -0.00097 -0.00097 -1.16609 D23 0.83196 -0.00001 0.00000 -0.00091 -0.00091 0.83105 D24 3.01259 -0.00001 0.00000 -0.00067 -0.00067 3.01192 D25 -1.76605 0.00002 0.00000 -0.00149 -0.00149 -1.76754 D26 -0.00002 0.00000 0.00000 0.00009 0.00009 0.00007 D27 2.00873 0.00001 0.00000 0.00152 0.00152 2.01025 D28 0.00081 0.00000 0.00000 -0.00438 -0.00438 -0.00357 D29 1.76684 -0.00002 0.00000 -0.00280 -0.00280 1.76405 D30 -2.50759 -0.00002 0.00000 -0.00137 -0.00137 -2.50896 D31 2.50820 0.00001 0.00000 -0.00189 -0.00189 2.50632 D32 -2.00895 0.00000 0.00000 -0.00031 -0.00031 -2.00926 D33 -0.00020 0.00000 0.00000 0.00112 0.00112 0.00092 D34 -1.90936 -0.00001 0.00000 -0.00128 -0.00128 -1.91064 D35 0.09930 0.00000 0.00000 -0.00175 -0.00175 0.09754 D36 2.69583 0.00002 0.00000 0.00053 0.00053 2.69637 D37 -0.98634 0.00000 0.00000 -0.00032 -0.00032 -0.98665 D38 -3.11364 0.00000 0.00000 -0.00040 -0.00040 -3.11404 D39 1.13302 0.00000 0.00000 -0.00057 -0.00057 1.13245 D40 1.25653 0.00000 0.00000 -0.00058 -0.00058 1.25595 D41 -0.87077 0.00001 0.00000 -0.00066 -0.00066 -0.87143 D42 -2.90731 0.00000 0.00000 -0.00082 -0.00082 -2.90813 D43 -3.02018 -0.00002 0.00000 -0.00086 -0.00086 -3.02104 D44 1.13571 -0.00002 0.00000 -0.00094 -0.00094 1.13477 D45 -0.90083 -0.00002 0.00000 -0.00110 -0.00111 -0.90193 D46 -0.09897 0.00000 0.00000 -0.00004 -0.00004 -0.09901 D47 -2.69642 -0.00002 0.00000 0.00260 0.00260 -2.69382 D48 1.90932 0.00001 0.00000 0.00141 0.00141 1.91073 D49 2.89988 0.00000 0.00000 0.00061 0.00061 2.90049 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D51 -0.00020 0.00000 0.00000 0.00109 0.00109 0.00089 D52 -2.90007 0.00000 0.00000 0.00048 0.00048 -2.89959 D53 1.13873 0.00000 0.00000 0.00023 0.00023 1.13895 D54 2.99675 -0.00001 0.00000 0.00016 0.00016 2.99691 D55 -0.59991 0.00000 0.00000 -0.00219 -0.00219 -0.60211 D56 -1.76008 0.00000 0.00000 0.00071 0.00071 -1.75937 D57 0.09794 -0.00001 0.00000 0.00065 0.00065 0.09859 D58 2.78446 0.00000 0.00000 -0.00171 -0.00171 2.78276 D59 1.77377 -0.00001 0.00000 -0.00202 -0.00202 1.77174 D60 -2.48973 -0.00001 0.00000 -0.00193 -0.00193 -2.49166 D61 -0.41758 -0.00001 0.00000 -0.00226 -0.00226 -0.41985 D62 0.00035 0.00000 0.00000 -0.00189 -0.00189 -0.00154 D63 -2.15910 -0.00001 0.00000 -0.00260 -0.00260 -2.16170 D64 2.08991 -0.00001 0.00000 -0.00247 -0.00247 2.08744 D65 -2.08917 0.00001 0.00000 -0.00159 -0.00159 -2.09076 D66 2.03457 0.00000 0.00000 -0.00230 -0.00231 2.03227 D67 0.00039 0.00000 0.00000 -0.00217 -0.00217 -0.00178 D68 2.15979 0.00001 0.00000 -0.00122 -0.00122 2.15857 D69 0.00035 0.00000 0.00000 -0.00193 -0.00193 -0.00158 D70 -2.03383 0.00000 0.00000 -0.00180 -0.00180 -2.03563 D71 0.45149 0.00001 0.00000 0.00308 0.00308 0.45457 D72 -1.27077 0.00001 0.00000 0.00343 0.00343 -1.26735 D73 -1.22264 0.00000 0.00000 0.00081 0.00081 -1.22183 D74 0.95799 0.00000 0.00000 0.00105 0.00105 0.95904 D75 2.95506 0.00000 0.00000 0.00119 0.00119 2.95624 D76 0.56814 0.00000 0.00000 0.00265 0.00265 0.57079 D77 2.74877 0.00000 0.00000 0.00290 0.00290 2.75167 D78 -1.53735 0.00000 0.00000 0.00303 0.00303 -1.53432 D79 -3.01255 0.00001 0.00000 0.00043 0.00043 -3.01212 D80 -0.83192 0.00001 0.00000 0.00068 0.00067 -0.83125 D81 1.16515 0.00001 0.00000 0.00081 0.00081 1.16595 D82 0.41704 0.00001 0.00000 0.00520 0.00520 0.42224 D83 -1.77430 0.00001 0.00000 0.00486 0.00486 -1.76943 D84 2.48916 0.00001 0.00000 0.00502 0.00502 2.49418 D85 -0.45125 -0.00001 0.00000 -0.00438 -0.00438 -0.45563 D86 1.27112 -0.00001 0.00000 -0.00543 -0.00543 1.26569 D87 -0.15879 0.00001 0.00000 0.00172 0.00172 -0.15706 D88 1.92697 -0.00002 0.00000 0.00165 0.00165 1.92862 D89 -2.24133 0.00001 0.00000 0.00168 0.00168 -2.23966 D90 0.15866 0.00000 0.00000 -0.00104 -0.00104 0.15763 D91 -1.92713 0.00002 0.00000 -0.00079 -0.00079 -1.92792 D92 2.24123 0.00000 0.00000 -0.00113 -0.00113 2.24011 D93 -0.48150 0.00001 0.00000 -0.00145 -0.00145 -0.48295 D94 -1.57736 0.00001 0.00000 0.00145 0.00145 -1.57591 D95 1.57740 -0.00001 0.00000 -0.00154 -0.00154 1.57585 D96 0.48153 -0.00001 0.00000 0.00136 0.00136 0.48289 D97 -2.59369 0.00000 0.00000 -0.00128 -0.00127 -2.59496 D98 2.59364 0.00000 0.00000 0.00163 0.00163 2.59526 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007320 0.001800 NO RMS Displacement 0.001371 0.001200 NO Predicted change in Energy=-4.394393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836140 -0.438655 0.016104 2 6 0 -3.753282 -1.108797 -1.099779 3 6 0 -3.751881 -2.498007 -1.100510 4 6 0 -0.894382 -2.506465 -0.759925 5 6 0 -0.894396 -1.098706 -0.758402 6 1 0 -3.472704 -0.457712 -1.910819 7 1 0 -0.328862 -0.557403 -1.514431 8 1 0 -0.328866 -3.046181 -1.517071 9 1 0 -1.938755 0.641544 -0.077164 10 1 0 -3.472631 -3.146769 -1.913981 11 6 0 -2.283407 -1.025476 1.339329 12 1 0 -1.594577 -0.663194 2.115126 13 1 0 -3.266617 -0.621641 1.604779 14 6 0 -1.837202 -3.167713 0.012636 15 1 0 -1.939189 -4.247855 -0.082123 16 6 0 -2.282866 -2.583632 1.337792 17 1 0 -3.265357 -2.988611 1.603997 18 1 0 -1.592432 -2.946996 2.111613 19 8 0 -4.836421 -0.656479 -0.350171 20 8 0 -4.835353 -2.952480 -0.351988 21 6 0 -5.444773 -1.805300 0.232552 22 1 0 -5.278225 -1.805958 1.318505 23 1 0 -6.521346 -1.805537 0.016661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317265 0.000000 3 C 3.026190 1.389212 0.000000 4 C 2.401035 3.200357 2.877737 0.000000 5 C 1.386510 2.879213 3.200047 1.407760 0.000000 6 H 2.528188 1.077229 2.212995 3.488508 2.895964 7 H 2.151400 3.493226 3.956556 2.165164 1.088309 8 H 3.379599 3.956541 3.491569 1.088289 2.165193 9 H 1.089063 2.720651 3.767153 3.386272 2.140851 10 H 3.706374 2.212469 1.077315 2.896412 3.489587 11 C 1.515035 2.848987 3.205867 2.920546 2.516981 12 H 2.124775 3.897972 4.284953 3.486236 2.989497 13 H 2.145609 2.790842 3.327886 3.843421 3.382256 14 C 2.729061 3.024561 2.313784 1.386726 2.400869 15 H 3.811859 3.765667 2.717523 2.140905 3.386160 16 C 2.558779 3.206090 2.847921 2.516795 2.920083 17 H 3.326611 3.328990 2.791372 3.382619 3.843712 18 H 3.277549 4.285008 3.896479 2.987821 3.484311 19 O 3.030395 1.392728 2.265052 4.373787 3.987703 20 O 3.930660 2.264782 1.393105 3.987053 4.374105 21 C 3.864816 2.263043 2.263356 4.709852 4.710329 22 H 3.926031 2.942717 2.942837 4.901904 4.902214 23 H 4.880525 3.064974 3.065538 5.723383 5.723889 6 7 8 9 10 6 H 0.000000 7 H 3.170300 0.000000 8 H 4.091323 2.488779 0.000000 9 H 2.631283 2.468798 4.273685 0.000000 10 H 2.689059 4.092400 3.170318 4.480846 0.000000 11 C 3.507171 3.490456 4.007805 2.214541 4.061793 12 H 4.447226 3.845375 4.524766 2.574284 5.092046 13 H 3.525447 4.285324 4.924909 2.487526 4.335941 14 C 3.703870 3.379459 2.151709 3.811669 2.527235 15 H 4.478949 4.273651 2.469056 4.889401 2.630502 16 C 4.060631 4.007357 3.490317 3.538682 3.508089 17 H 4.336170 4.925278 4.285716 4.214760 3.527626 18 H 5.090375 4.522716 3.843669 4.217618 4.447523 19 O 2.082031 4.656544 5.233582 3.186827 3.241445 20 O 3.242011 5.234131 4.655602 4.624156 2.081965 21 C 3.209220 5.548130 5.547385 4.286622 3.208814 22 H 3.937792 5.837860 5.837363 4.369236 3.937881 23 H 3.850459 6.499919 6.499104 5.195878 3.849798 11 12 13 14 15 11 C 0.000000 12 H 1.098907 0.000000 13 H 1.095559 1.748685 0.000000 14 C 2.558984 3.279016 3.325753 0.000000 15 H 3.538748 4.218584 4.213921 1.089076 0.000000 16 C 1.558157 2.183134 2.210986 1.515192 2.214477 17 H 2.210922 2.908663 2.366971 2.145725 2.487451 18 H 2.183142 2.283806 2.909820 2.124696 2.573898 19 O 3.083578 4.072750 2.507455 3.928517 4.622097 20 O 3.617503 4.672271 3.423840 3.027902 3.184116 21 C 3.439087 4.435370 2.833446 3.862526 4.284182 22 H 3.094919 3.938246 2.351835 3.924323 4.367354 23 H 4.507558 5.475542 3.810117 4.878191 5.193346 16 17 18 19 20 16 C 0.000000 17 H 1.095518 0.000000 18 H 1.098878 1.748738 0.000000 19 O 3.617151 3.424304 4.672292 0.000000 20 O 3.083277 2.508401 4.072579 2.296002 0.000000 21 C 3.438752 2.833892 4.435637 1.424587 1.424466 22 H 3.094725 2.351980 3.939042 2.073879 2.073932 23 H 4.507275 3.810612 5.475943 2.072166 2.072186 21 22 23 21 C 0.000000 22 H 1.098651 0.000000 23 H 1.098006 1.800041 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195474 1.364599 0.076873 2 6 0 -0.758791 0.693384 -0.971954 3 6 0 -0.758291 -0.695826 -0.969681 4 6 0 2.109100 -0.705555 -0.726069 5 6 0 2.110024 0.702203 -0.727638 6 1 0 -0.505438 1.342507 -1.793460 7 1 0 2.649964 1.241464 -1.503576 8 1 0 2.648303 -1.247313 -1.500750 9 1 0 1.090439 2.444665 -0.015237 10 1 0 -0.507167 -1.346550 -1.790718 11 6 0 0.792919 0.780971 1.415775 12 1 0 1.507862 1.144452 2.166996 13 1 0 -0.180480 1.186074 1.713491 14 6 0 1.192576 -1.364459 0.079436 15 1 0 1.086756 -2.444731 -0.009441 16 6 0 0.792425 -0.777185 1.417642 17 1 0 -0.180739 -1.180893 1.717864 18 1 0 1.508448 -1.139353 2.168428 19 8 0 -1.815629 1.148093 -0.187081 20 8 0 -1.816071 -1.147907 -0.183891 21 6 0 -2.404616 0.000970 0.418437 22 1 0 -2.201377 0.002554 1.498124 23 1 0 -3.487885 0.001021 0.239139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100616 1.0126645 0.9485978 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 650.5185488511 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000808 -0.000196 0.000189 Ang= 0.10 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) = -500.488668803 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 -0.000064399 0.000005906 -0.000013786 2 6 0.000080682 0.000033273 0.000039905 3 6 -0.000080727 -0.000020989 -0.000014128 4 6 -0.000043960 0.000003946 0.000006655 5 6 0.000046686 -0.000017783 -0.000015198 6 1 -0.000021308 0.000003338 -0.000017475 7 1 0.000001766 -0.000002360 0.000001179 8 1 -0.000002057 -0.000000723 -0.000003060 9 1 0.000016992 0.000002988 0.000004577 10 1 0.000017788 -0.000003385 0.000016798 11 6 0.000007717 0.000001551 0.000029477 12 1 -0.000004617 -0.000003104 -0.000000488 13 1 -0.000002727 0.000004848 -0.000016150 14 6 0.000045843 0.000022929 0.000015007 15 1 -0.000013467 0.000002676 -0.000013885 16 6 0.000005127 -0.000009633 -0.000006147 17 1 -0.000018874 -0.000007283 -0.000005653 18 1 -0.000002358 0.000000851 0.000002953 19 8 -0.000030243 -0.000054733 0.000009911 20 8 0.000003561 0.000049279 0.000022544 21 6 0.000044633 -0.000005696 -0.000039164 22 1 0.000013108 0.000000080 0.000000355 23 1 0.000000834 -0.000005977 -0.000004226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080727 RMS 0.000024971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048831 RMS 0.000008229 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03919 0.00067 0.00121 0.00213 0.00371 Eigenvalues --- 0.00510 0.01368 0.01411 0.01473 0.01492 Eigenvalues --- 0.01795 0.01979 0.02292 0.02353 0.02512 Eigenvalues --- 0.02900 0.03109 0.03312 0.03323 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08226 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12151 0.12715 0.15479 0.16199 Eigenvalues --- 0.16906 0.18892 0.23009 0.23905 0.25518 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30386 Eigenvalues --- 0.30981 0.32065 0.33288 0.33982 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40710 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R9 R1 D31 D30 D47 1 0.57008 0.55992 0.17363 -0.16954 -0.15019 D36 R5 D25 D29 D55 1 0.14625 -0.13144 0.11864 -0.11354 0.10713 RFO step: Lambda0=7.914276109D-09 Lambda=-5.57674623D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080328 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37900 -0.00002 0.00000 -0.00580 -0.00580 4.37320 R2 2.62012 0.00003 0.00000 0.00037 0.00037 2.62049 R3 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R4 2.86300 0.00001 0.00000 0.00027 0.00027 2.86327 R5 2.62523 0.00000 0.00000 0.00000 0.00000 2.62523 R6 2.03567 0.00001 0.00000 0.00015 0.00015 2.03581 R7 2.63187 -0.00001 0.00000 0.00062 0.00062 2.63250 R8 2.03583 -0.00001 0.00000 -0.00015 -0.00015 2.03568 R9 4.37242 0.00000 0.00000 0.00581 0.00581 4.37823 R10 2.63259 -0.00002 0.00000 -0.00068 -0.00068 2.63191 R11 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R12 2.05657 0.00000 0.00000 0.00004 0.00004 2.05660 R13 2.62053 -0.00002 0.00000 -0.00039 -0.00039 2.62014 R14 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R15 2.07663 0.00000 0.00000 -0.00005 -0.00005 2.07658 R16 2.07031 0.00000 0.00000 -0.00005 -0.00005 2.07025 R17 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R18 4.44432 0.00000 0.00000 0.00140 0.00140 4.44572 R19 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R20 2.86330 -0.00001 0.00000 -0.00027 -0.00027 2.86303 R21 2.07023 0.00001 0.00000 0.00009 0.00009 2.07032 R22 2.07658 0.00000 0.00000 0.00005 0.00005 2.07663 R23 4.44460 -0.00001 0.00000 0.00142 0.00142 4.44601 R24 2.69208 -0.00004 0.00000 -0.00030 -0.00030 2.69178 R25 2.69185 -0.00005 0.00000 0.00010 0.00010 2.69195 R26 2.07615 0.00000 0.00000 -0.00001 -0.00001 2.07614 R27 2.07493 0.00000 0.00000 0.00002 0.00002 2.07496 A1 1.72670 0.00000 0.00000 0.00114 0.00114 1.72784 A2 1.73924 0.00001 0.00000 0.00005 0.00005 1.73929 A3 1.63517 0.00000 0.00000 0.00125 0.00125 1.63642 A4 2.08098 0.00000 0.00000 -0.00025 -0.00025 2.08073 A5 2.09903 0.00000 0.00000 -0.00056 -0.00057 2.09846 A6 2.01657 0.00000 0.00000 -0.00026 -0.00027 2.01631 A7 1.86358 0.00001 0.00000 0.00132 0.00132 1.86489 A8 1.54307 0.00000 0.00000 0.00189 0.00189 1.54496 A9 1.86535 0.00001 0.00000 0.00037 0.00037 1.86572 A10 2.21899 0.00000 0.00000 -0.00092 -0.00093 2.21806 A11 1.90269 -0.00002 0.00000 -0.00068 -0.00068 1.90202 A12 1.99490 0.00001 0.00000 -0.00064 -0.00064 1.99426 A13 2.21788 0.00000 0.00000 0.00107 0.00107 2.21895 A14 1.86505 -0.00001 0.00000 -0.00133 -0.00133 1.86372 A15 1.90198 0.00000 0.00000 0.00065 0.00065 1.90263 A16 1.54526 -0.00001 0.00000 -0.00207 -0.00207 1.54319 A17 1.99419 0.00000 0.00000 0.00065 0.00065 1.99484 A18 1.86572 0.00000 0.00000 -0.00036 -0.00036 1.86536 A19 2.09057 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A20 2.06716 0.00001 0.00000 0.00043 0.00043 2.06759 A21 2.09950 -0.00001 0.00000 -0.00019 -0.00019 2.09930 A22 2.06765 -0.00002 0.00000 -0.00045 -0.00045 2.06721 A23 2.09928 0.00001 0.00000 0.00019 0.00019 2.09947 A24 2.09050 0.00001 0.00000 0.00007 0.00007 2.09057 A25 1.87952 0.00000 0.00000 -0.00019 -0.00019 1.87933 A26 1.91112 -0.00001 0.00000 -0.00001 -0.00001 1.91111 A27 1.96749 0.00000 0.00000 0.00005 0.00005 1.96754 A28 1.84416 0.00000 0.00000 0.00014 0.00014 1.84430 A29 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A30 1.94890 0.00000 0.00000 -0.00002 -0.00003 1.94888 A31 2.15616 -0.00001 0.00000 -0.00016 -0.00017 2.15600 A32 1.72802 0.00000 0.00000 -0.00122 -0.00121 1.72680 A33 1.73931 -0.00001 0.00000 -0.00020 -0.00020 1.73911 A34 1.63663 0.00000 0.00000 -0.00120 -0.00120 1.63542 A35 2.08074 0.00000 0.00000 0.00022 0.00022 2.08095 A36 2.09833 0.00001 0.00000 0.00064 0.00064 2.09896 A37 2.01626 0.00000 0.00000 0.00031 0.00031 2.01657 A38 1.96757 0.00000 0.00000 -0.00008 -0.00008 1.96749 A39 1.94886 0.00000 0.00000 0.00004 0.00004 1.94890 A40 1.90730 0.00000 0.00000 -0.00006 -0.00006 1.90725 A41 1.91113 0.00000 0.00000 0.00005 0.00005 1.91118 A42 1.87927 0.00000 0.00000 0.00020 0.00020 1.87946 A43 1.84433 0.00000 0.00000 -0.00015 -0.00015 1.84418 A44 2.15573 -0.00001 0.00000 0.00036 0.00036 2.15609 A45 1.86541 0.00001 0.00000 0.00017 0.00017 1.86558 A46 1.86554 0.00000 0.00000 -0.00008 -0.00008 1.86546 A47 1.87433 0.00001 0.00000 0.00004 0.00004 1.87437 A48 1.91778 0.00000 0.00000 0.00019 0.00019 1.91798 A49 1.91606 0.00000 0.00000 0.00016 0.00016 1.91622 A50 1.91801 0.00000 0.00000 -0.00022 -0.00022 1.91779 A51 1.91624 -0.00001 0.00000 -0.00016 -0.00016 1.91608 A52 1.92089 0.00000 0.00000 -0.00001 -0.00001 1.92088 A53 1.05460 0.00001 0.00000 -0.00035 -0.00035 1.05425 A54 1.82314 0.00000 0.00000 -0.00008 -0.00008 1.82307 A55 1.82350 0.00000 0.00000 -0.00054 -0.00054 1.82296 D1 0.98636 0.00000 0.00000 0.00025 0.00025 0.98661 D2 -1.25632 0.00000 0.00000 0.00028 0.00028 -1.25605 D3 3.02066 -0.00001 0.00000 0.00030 0.00030 3.02096 D4 3.11359 0.00000 0.00000 0.00034 0.00034 3.11393 D5 0.87090 0.00000 0.00000 0.00037 0.00037 0.87127 D6 -1.13530 -0.00001 0.00000 0.00039 0.00039 -1.13491 D7 -1.13291 0.00000 0.00000 0.00036 0.00036 -1.13255 D8 2.90759 0.00000 0.00000 0.00038 0.00038 2.90797 D9 0.90139 -0.00001 0.00000 0.00040 0.00040 0.90180 D10 -1.13864 0.00000 0.00000 -0.00024 -0.00024 -1.13889 D11 1.76059 0.00000 0.00000 -0.00108 -0.00108 1.75951 D12 -2.99576 0.00000 0.00000 -0.00094 -0.00094 -2.99670 D13 -0.09653 -0.00001 0.00000 -0.00177 -0.00177 -0.09830 D14 0.60005 0.00000 0.00000 0.00180 0.00180 0.60185 D15 -2.78390 0.00000 0.00000 0.00096 0.00096 -2.78294 D16 -2.95562 0.00000 0.00000 -0.00042 -0.00042 -2.95604 D17 -0.95848 0.00000 0.00000 -0.00037 -0.00037 -0.95884 D18 1.22239 0.00000 0.00000 -0.00037 -0.00037 1.22202 D19 1.53725 0.00000 0.00000 -0.00241 -0.00241 1.53484 D20 -2.74879 0.00000 0.00000 -0.00236 -0.00236 -2.75115 D21 -0.56793 0.00000 0.00000 -0.00236 -0.00236 -0.57029 D22 -1.16609 0.00001 0.00000 0.00022 0.00022 -1.16587 D23 0.83105 0.00001 0.00000 0.00027 0.00027 0.83133 D24 3.01192 0.00001 0.00000 0.00027 0.00027 3.01219 D25 -1.76754 0.00001 0.00000 0.00327 0.00327 -1.76427 D26 0.00007 0.00000 0.00000 -0.00011 -0.00011 -0.00003 D27 2.01025 0.00000 0.00000 -0.00090 -0.00090 2.00935 D28 -0.00357 0.00002 0.00000 0.00648 0.00648 0.00291 D29 1.76405 0.00001 0.00000 0.00310 0.00309 1.76714 D30 -2.50896 0.00001 0.00000 0.00230 0.00230 -2.50666 D31 2.50632 0.00000 0.00000 0.00249 0.00249 2.50881 D32 -2.00926 -0.00001 0.00000 -0.00089 -0.00089 -2.01015 D33 0.00092 -0.00001 0.00000 -0.00168 -0.00168 -0.00076 D34 -1.91064 0.00000 0.00000 -0.00037 -0.00036 -1.91100 D35 0.09754 0.00001 0.00000 0.00103 0.00103 0.09858 D36 2.69637 -0.00001 0.00000 -0.00250 -0.00250 2.69386 D37 -0.98665 0.00000 0.00000 0.00020 0.00020 -0.98645 D38 -3.11404 0.00000 0.00000 0.00039 0.00039 -3.11364 D39 1.13245 0.00001 0.00000 0.00037 0.00037 1.13282 D40 1.25595 0.00000 0.00000 0.00030 0.00030 1.25625 D41 -0.87143 0.00000 0.00000 0.00050 0.00050 -0.87094 D42 -2.90813 0.00001 0.00000 0.00048 0.00048 -2.90765 D43 -3.02104 0.00000 0.00000 0.00028 0.00028 -3.02076 D44 1.13477 0.00000 0.00000 0.00047 0.00047 1.13524 D45 -0.90193 0.00001 0.00000 0.00045 0.00045 -0.90148 D46 -0.09901 0.00001 0.00000 0.00165 0.00165 -0.09736 D47 -2.69382 0.00000 0.00000 -0.00210 -0.00210 -2.69592 D48 1.91073 0.00000 0.00000 0.00023 0.00023 1.91096 D49 2.90049 -0.00001 0.00000 -0.00087 -0.00087 2.89962 D50 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D51 0.00089 -0.00001 0.00000 -0.00166 -0.00166 -0.00076 D52 -2.89959 -0.00001 0.00000 -0.00084 -0.00084 -2.90043 D53 1.13895 0.00001 0.00000 -0.00017 -0.00017 1.13878 D54 2.99691 0.00000 0.00000 -0.00111 -0.00111 2.99580 D55 -0.60211 0.00001 0.00000 0.00184 0.00184 -0.60027 D56 -1.75937 0.00000 0.00000 -0.00098 -0.00098 -1.76035 D57 0.09859 -0.00001 0.00000 -0.00192 -0.00192 0.09667 D58 2.78276 0.00000 0.00000 0.00103 0.00103 2.78379 D59 1.77174 0.00000 0.00000 -0.00211 -0.00211 1.76963 D60 -2.49166 0.00000 0.00000 -0.00226 -0.00226 -2.49393 D61 -0.41985 0.00000 0.00000 -0.00216 -0.00216 -0.42200 D62 -0.00154 0.00000 0.00000 0.00251 0.00251 0.00098 D63 -2.16170 0.00001 0.00000 0.00248 0.00248 -2.15922 D64 2.08744 0.00000 0.00000 0.00267 0.00267 2.09011 D65 -2.09076 0.00000 0.00000 0.00270 0.00270 -2.08806 D66 2.03227 0.00000 0.00000 0.00266 0.00266 2.03493 D67 -0.00178 0.00000 0.00000 0.00286 0.00286 0.00108 D68 2.15857 -0.00001 0.00000 0.00253 0.00253 2.16110 D69 -0.00158 0.00000 0.00000 0.00249 0.00249 0.00091 D70 -2.03563 0.00000 0.00000 0.00269 0.00269 -2.03295 D71 0.45457 0.00000 0.00000 0.00106 0.00106 0.45563 D72 -1.26735 0.00000 0.00000 0.00170 0.00170 -1.26565 D73 -1.22183 0.00000 0.00000 -0.00036 -0.00036 -1.22220 D74 0.95904 0.00000 0.00000 -0.00033 -0.00033 0.95871 D75 2.95624 0.00000 0.00000 -0.00038 -0.00038 2.95587 D76 0.57079 0.00000 0.00000 -0.00240 -0.00240 0.56839 D77 2.75167 0.00000 0.00000 -0.00237 -0.00237 2.74930 D78 -1.53432 0.00000 0.00000 -0.00241 -0.00241 -1.53673 D79 -3.01212 0.00001 0.00000 0.00042 0.00042 -3.01171 D80 -0.83125 0.00001 0.00000 0.00045 0.00045 -0.83080 D81 1.16595 0.00001 0.00000 0.00040 0.00040 1.16636 D82 0.42224 0.00000 0.00000 -0.00171 -0.00171 0.42054 D83 -1.76943 0.00000 0.00000 -0.00167 -0.00167 -1.77110 D84 2.49418 0.00000 0.00000 -0.00184 -0.00184 2.49234 D85 -0.45563 0.00000 0.00000 0.00067 0.00067 -0.45497 D86 1.26569 0.00000 0.00000 0.00080 0.00080 1.26649 D87 -0.15706 0.00000 0.00000 -0.00002 -0.00002 -0.15708 D88 1.92862 0.00000 0.00000 -0.00015 -0.00015 1.92847 D89 -2.23966 0.00000 0.00000 0.00006 0.00006 -2.23959 D90 0.15763 0.00000 0.00000 -0.00101 -0.00101 0.15662 D91 -1.92792 -0.00001 0.00000 -0.00114 -0.00114 -1.92906 D92 2.24011 0.00000 0.00000 -0.00089 -0.00089 2.23922 D93 -0.48295 -0.00001 0.00000 -0.00018 -0.00018 -0.48313 D94 -1.57591 -0.00001 0.00000 0.00028 0.00028 -1.57563 D95 1.57585 0.00000 0.00000 -0.00015 -0.00015 1.57570 D96 0.48289 0.00000 0.00000 0.00031 0.00031 0.48320 D97 -2.59496 0.00000 0.00000 -0.00050 -0.00050 -2.59546 D98 2.59526 -0.00001 0.00000 -0.00003 -0.00003 2.59523 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003239 0.001800 NO RMS Displacement 0.000803 0.001200 YES Predicted change in Energy=-2.748831D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837742 -0.439241 0.015264 2 6 0 -3.752411 -1.108236 -1.099183 3 6 0 -3.752751 -2.497446 -1.100890 4 6 0 -0.894065 -2.506358 -0.759797 5 6 0 -0.894756 -1.098603 -0.758666 6 1 0 -3.473393 -0.457680 -1.911288 7 1 0 -0.329580 -0.557179 -1.514849 8 1 0 -0.328364 -3.045960 -1.516914 9 1 0 -1.940378 0.641002 -0.077620 10 1 0 -3.471894 -3.146857 -1.913182 11 6 0 -2.283283 -1.025988 1.339265 12 1 0 -1.593319 -0.663548 2.113939 13 1 0 -3.266130 -0.622164 1.605956 14 6 0 -1.835488 -3.168274 0.013525 15 1 0 -1.937568 -4.248351 -0.081730 16 6 0 -2.282717 -2.584159 1.337976 17 1 0 -3.265537 -2.989169 1.603114 18 1 0 -1.593296 -2.947341 2.112822 19 8 0 -4.836084 -0.655873 -0.349764 20 8 0 -4.835605 -2.951823 -0.352083 21 6 0 -5.444958 -1.804508 0.232394 22 1 0 -5.278899 -1.805675 1.318416 23 1 0 -6.521448 -1.804589 0.016026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314196 0.000000 3 C 3.024775 1.389211 0.000000 4 C 2.400879 3.200011 2.878977 0.000000 5 C 1.386705 2.877887 3.200314 1.407755 0.000000 6 H 2.527311 1.077306 2.212562 3.489405 2.896324 7 H 2.151675 3.491735 3.956525 2.165189 1.088290 8 H 3.379464 3.956434 3.492903 1.088308 2.165165 9 H 1.089076 2.717882 3.765850 3.386150 2.140882 10 H 3.704125 2.212975 1.077234 2.895814 3.488537 11 C 1.515176 2.848005 3.206069 2.920186 2.516863 12 H 2.124734 3.896611 4.285026 3.484719 2.988164 13 H 2.145706 2.791149 3.328738 3.843653 3.382580 14 C 2.729035 3.025966 2.316857 1.386521 2.400999 15 H 3.811653 3.766854 2.720155 2.140845 3.386239 16 C 2.558954 3.205947 2.848962 2.516956 2.920483 17 H 3.325958 3.328267 2.791201 3.382357 3.843546 18 H 3.278730 4.284981 3.897896 2.989203 3.485862 19 O 3.028238 1.393057 2.264771 4.374007 3.987138 20 O 3.928765 2.265012 1.392746 3.987532 4.373788 21 C 3.863043 2.263318 2.263045 4.710379 4.710078 22 H 3.925163 2.943021 2.942910 4.902724 4.902543 23 H 4.878655 3.065317 3.064839 5.723795 5.723480 6 7 8 9 10 6 H 0.000000 7 H 3.170272 0.000000 8 H 4.092179 2.488782 0.000000 9 H 2.630509 2.468994 4.273622 0.000000 10 H 2.689178 4.091362 3.170015 4.479140 0.000000 11 C 3.507910 3.490373 4.007463 2.214499 4.060701 12 H 4.447417 3.844015 4.523173 2.573953 5.090537 13 H 3.527184 4.285671 4.925198 2.487496 4.335982 14 C 3.706071 3.379572 2.151425 3.811810 2.527941 15 H 4.480539 4.273664 2.468813 4.889356 2.630905 16 C 4.061692 4.007743 3.490438 3.538753 3.507250 17 H 4.336203 4.925049 4.285415 4.214149 3.525873 18 H 5.091821 4.524361 3.845096 4.218377 4.447207 19 O 2.081961 4.655720 5.233956 3.184502 3.241957 20 O 3.241526 5.233603 4.656277 4.622343 2.082012 21 C 3.208798 5.547592 5.548046 4.284706 3.209108 22 H 3.938011 5.837969 5.838253 4.368165 3.937926 23 H 3.849590 6.499141 6.499631 5.193831 3.850104 11 12 13 14 15 11 C 0.000000 12 H 1.098878 0.000000 13 H 1.095530 1.748730 0.000000 14 C 2.558808 3.277810 3.326447 0.000000 15 H 3.538696 4.217854 4.214570 1.089064 0.000000 16 C 1.558171 2.183148 2.210958 1.515050 2.214550 17 H 2.210999 2.909599 2.367006 2.145672 2.487517 18 H 2.183133 2.283793 2.908906 2.124739 2.574337 19 O 3.083277 4.072519 2.508133 3.930358 4.623757 20 O 3.617160 4.672246 3.424103 3.030053 3.186329 21 C 3.439105 4.435890 2.834061 3.864717 4.286354 22 H 3.095490 3.939646 2.352576 3.926384 4.369390 23 H 4.507685 5.476282 3.810919 4.880355 5.195525 16 17 18 19 20 16 C 0.000000 17 H 1.095566 0.000000 18 H 1.098904 1.748697 0.000000 19 O 3.617517 3.424123 4.672347 0.000000 20 O 3.083620 2.507848 4.072879 2.295951 0.000000 21 C 3.439467 2.834109 4.435919 1.424429 1.424520 22 H 3.095726 2.352729 3.939308 2.073875 2.073821 23 H 4.508006 3.810910 5.476232 2.072150 2.072129 21 22 23 21 C 0.000000 22 H 1.098646 0.000000 23 H 1.098019 1.800042 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192991 1.364468 0.079069 2 6 0 -0.758342 0.695519 -0.969889 3 6 0 -0.758765 -0.693691 -0.971597 4 6 0 2.109835 -0.702658 -0.727535 5 6 0 2.109208 0.705097 -0.726366 6 1 0 -0.506981 1.346079 -1.790972 7 1 0 2.648455 1.246519 -1.501254 8 1 0 2.649555 -1.242262 -1.503385 9 1 0 1.087287 2.444713 -0.010274 10 1 0 -0.505597 -1.343098 -1.792943 11 6 0 0.792543 0.777714 1.417396 12 1 0 1.508359 1.140133 2.168258 13 1 0 -0.180698 1.181552 1.717231 14 6 0 1.195135 -1.364566 0.077227 15 1 0 1.089867 -2.444640 -0.014528 16 6 0 0.793037 -0.780457 1.416073 17 1 0 -0.180245 -1.185452 1.714346 18 1 0 1.508303 -1.143660 2.167117 19 8 0 -1.815998 1.147893 -0.184187 20 8 0 -1.815641 -1.148057 -0.186545 21 6 0 -2.404825 -0.000737 0.418250 22 1 0 -2.202073 -0.001919 1.498024 23 1 0 -3.488026 -0.000796 0.238471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100910 1.0126376 0.9485753 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 650.5177266290 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001128 -0.000009 -0.000266 Ang= -0.13 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) = -500.488668834 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037720 -0.000015311 0.000010396 2 6 -0.000067918 0.000013348 -0.000017231 3 6 0.000077756 -0.000024744 0.000030840 4 6 0.000045248 0.000015091 -0.000013945 5 6 -0.000037698 -0.000001268 0.000010464 6 1 0.000014462 -0.000000999 0.000012200 7 1 -0.000002069 0.000000693 -0.000002712 8 1 0.000001381 0.000002071 0.000001241 9 1 -0.000010501 -0.000002073 -0.000008228 10 1 -0.000019124 -0.000000506 -0.000017809 11 6 0.000001576 0.000005384 -0.000006704 12 1 -0.000000679 -0.000000150 0.000001898 13 1 -0.000014899 0.000003610 -0.000008033 14 6 -0.000061372 -0.000013081 -0.000011239 15 1 0.000017752 -0.000003160 0.000007443 16 6 0.000004754 0.000002636 0.000027988 17 1 -0.000000883 -0.000001736 -0.000022103 18 1 -0.000005429 0.000002148 0.000000768 19 8 0.000008506 -0.000019150 0.000013183 20 8 -0.000020807 0.000025399 -0.000000931 21 6 0.000020053 0.000005807 -0.000012458 22 1 0.000012180 0.000000484 0.000005567 23 1 -0.000000007 0.000005506 -0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077756 RMS 0.000020276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031835 RMS 0.000005901 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 0.00089 0.00117 0.00219 0.00474 Eigenvalues --- 0.00520 0.01369 0.01408 0.01470 0.01492 Eigenvalues --- 0.01790 0.01988 0.02301 0.02351 0.02527 Eigenvalues --- 0.02899 0.03115 0.03311 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05448 0.05457 0.06147 0.06463 Eigenvalues --- 0.08227 0.08331 0.08878 0.09344 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15486 0.16204 Eigenvalues --- 0.16908 0.18905 0.23032 0.23912 0.25531 Eigenvalues --- 0.26020 0.27568 0.28226 0.29803 0.30386 Eigenvalues --- 0.30981 0.32066 0.33292 0.33989 0.35162 Eigenvalues --- 0.35184 0.36042 0.36145 0.38807 0.38923 Eigenvalues --- 0.40741 0.40980 0.43197 Eigenvectors required to have negative eigenvalues: R9 R1 D31 D30 D47 1 0.56508 0.56473 0.17166 -0.17132 -0.15006 D36 R5 D25 D29 D55 1 0.14985 -0.13127 0.11581 -0.11536 0.10622 RFO step: Lambda0=4.196040699D-09 Lambda=-3.26894702D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063550 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37320 0.00000 0.00000 0.00284 0.00284 4.37604 R2 2.62049 -0.00002 0.00000 -0.00019 -0.00019 2.62031 R3 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R4 2.86327 -0.00001 0.00000 -0.00011 -0.00011 2.86316 R5 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R6 2.03581 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R7 2.63250 -0.00001 0.00000 -0.00030 -0.00030 2.63220 R8 2.03568 0.00001 0.00000 0.00007 0.00007 2.03575 R9 4.37823 -0.00001 0.00000 -0.00251 -0.00251 4.37571 R10 2.63191 0.00000 0.00000 0.00029 0.00029 2.63220 R11 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R12 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R13 2.62014 0.00003 0.00000 0.00015 0.00015 2.62030 R14 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R15 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R16 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R17 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R18 4.44572 -0.00001 0.00000 -0.00467 -0.00467 4.44105 R19 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R20 2.86303 0.00001 0.00000 0.00014 0.00014 2.86317 R21 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07028 R22 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R23 4.44601 0.00000 0.00000 -0.00463 -0.00463 4.44139 R24 2.69178 -0.00002 0.00000 0.00002 0.00002 2.69180 R25 2.69195 -0.00001 0.00000 -0.00017 -0.00017 2.69179 R26 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R27 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 A1 1.72784 0.00000 0.00000 -0.00050 -0.00050 1.72734 A2 1.73929 -0.00001 0.00000 0.00002 0.00002 1.73931 A3 1.63642 0.00000 0.00000 -0.00074 -0.00074 1.63568 A4 2.08073 0.00000 0.00000 0.00008 0.00008 2.08081 A5 2.09846 0.00001 0.00000 0.00034 0.00033 2.09880 A6 2.01631 0.00000 0.00000 0.00012 0.00012 2.01643 A7 1.86489 -0.00001 0.00000 -0.00061 -0.00061 1.86428 A8 1.54496 0.00000 0.00000 -0.00081 -0.00081 1.54415 A9 1.86572 0.00000 0.00000 -0.00017 -0.00017 1.86555 A10 2.21806 0.00000 0.00000 0.00048 0.00048 2.21854 A11 1.90202 0.00001 0.00000 0.00026 0.00026 1.90227 A12 1.99426 0.00000 0.00000 0.00027 0.00027 1.99453 A13 2.21895 0.00000 0.00000 -0.00043 -0.00043 2.21851 A14 1.86372 0.00001 0.00000 0.00060 0.00060 1.86431 A15 1.90263 -0.00001 0.00000 -0.00034 -0.00034 1.90229 A16 1.54319 0.00001 0.00000 0.00100 0.00100 1.54419 A17 1.99484 0.00000 0.00000 -0.00032 -0.00032 1.99452 A18 1.86536 0.00001 0.00000 0.00015 0.00015 1.86551 A19 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A20 2.06759 -0.00001 0.00000 -0.00019 -0.00019 2.06741 A21 2.09930 0.00001 0.00000 0.00009 0.00009 2.09939 A22 2.06721 0.00001 0.00000 0.00021 0.00021 2.06742 A23 2.09947 -0.00001 0.00000 -0.00009 -0.00009 2.09938 A24 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A25 1.87933 0.00000 0.00000 0.00016 0.00016 1.87950 A26 1.91111 0.00000 0.00000 -0.00014 -0.00014 1.91097 A27 1.96754 0.00000 0.00000 -0.00003 -0.00003 1.96751 A28 1.84430 0.00000 0.00000 -0.00003 -0.00003 1.84427 A29 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A30 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A31 2.15600 0.00000 0.00000 -0.00019 -0.00019 2.15581 A32 1.72680 0.00000 0.00000 0.00058 0.00058 1.72739 A33 1.73911 0.00001 0.00000 0.00011 0.00011 1.73922 A34 1.63542 0.00000 0.00000 0.00041 0.00041 1.63583 A35 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08083 A36 2.09896 0.00000 0.00000 -0.00022 -0.00022 2.09874 A37 2.01657 0.00000 0.00000 -0.00014 -0.00014 2.01642 A38 1.96749 0.00000 0.00000 0.00004 0.00004 1.96753 A39 1.94890 0.00000 0.00000 0.00002 0.00002 1.94891 A40 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A41 1.91118 0.00000 0.00000 -0.00015 -0.00015 1.91103 A42 1.87946 0.00000 0.00000 -0.00003 -0.00003 1.87944 A43 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A44 2.15609 0.00000 0.00000 -0.00046 -0.00046 2.15563 A45 1.86558 0.00000 0.00000 -0.00012 -0.00012 1.86545 A46 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545 A47 1.87437 0.00000 0.00000 -0.00005 -0.00005 1.87432 A48 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A49 1.91622 0.00000 0.00000 -0.00007 -0.00007 1.91615 A50 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A51 1.91608 0.00000 0.00000 0.00007 0.00007 1.91615 A52 1.92088 0.00000 0.00000 0.00004 0.00004 1.92091 A53 1.05425 0.00000 0.00000 0.00125 0.00125 1.05550 A54 1.82307 0.00000 0.00000 0.00075 0.00075 1.82382 A55 1.82296 0.00000 0.00000 0.00098 0.00098 1.82394 D1 0.98661 0.00000 0.00000 -0.00014 -0.00014 0.98647 D2 -1.25605 0.00000 0.00000 -0.00022 -0.00022 -1.25627 D3 3.02096 0.00000 0.00000 -0.00023 -0.00023 3.02074 D4 3.11393 0.00000 0.00000 -0.00019 -0.00019 3.11374 D5 0.87127 0.00000 0.00000 -0.00027 -0.00027 0.87099 D6 -1.13491 0.00000 0.00000 -0.00028 -0.00028 -1.13519 D7 -1.13255 -0.00001 0.00000 -0.00023 -0.00023 -1.13278 D8 2.90797 0.00000 0.00000 -0.00031 -0.00031 2.90766 D9 0.90180 0.00000 0.00000 -0.00032 -0.00032 0.90148 D10 -1.13889 -0.00001 0.00000 0.00013 0.00013 -1.13876 D11 1.75951 0.00000 0.00000 0.00055 0.00055 1.76006 D12 -2.99670 0.00000 0.00000 0.00039 0.00039 -2.99631 D13 -0.09830 0.00000 0.00000 0.00081 0.00081 -0.09749 D14 0.60185 0.00000 0.00000 -0.00097 -0.00097 0.60089 D15 -2.78294 0.00000 0.00000 -0.00054 -0.00054 -2.78348 D16 -2.95604 0.00000 0.00000 0.00035 0.00035 -2.95569 D17 -0.95884 0.00000 0.00000 0.00033 0.00033 -0.95851 D18 1.22202 0.00000 0.00000 0.00027 0.00027 1.22229 D19 1.53484 0.00000 0.00000 0.00132 0.00132 1.53616 D20 -2.75115 0.00000 0.00000 0.00130 0.00130 -2.74985 D21 -0.57029 0.00000 0.00000 0.00124 0.00124 -0.56905 D22 -1.16587 0.00000 0.00000 0.00003 0.00003 -1.16584 D23 0.83133 0.00000 0.00000 0.00001 0.00001 0.83133 D24 3.01219 -0.00001 0.00000 -0.00006 -0.00006 3.01214 D25 -1.76427 -0.00001 0.00000 -0.00158 -0.00158 -1.76584 D26 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D27 2.00935 0.00001 0.00000 0.00037 0.00037 2.00972 D28 0.00291 -0.00002 0.00000 -0.00295 -0.00295 -0.00004 D29 1.76714 -0.00001 0.00000 -0.00132 -0.00132 1.76582 D30 -2.50666 0.00000 0.00000 -0.00101 -0.00101 -2.50767 D31 2.50881 -0.00001 0.00000 -0.00119 -0.00119 2.50762 D32 -2.01015 0.00001 0.00000 0.00044 0.00044 -2.00970 D33 -0.00076 0.00001 0.00000 0.00076 0.00076 0.00000 D34 -1.91100 0.00000 0.00000 0.00095 0.00095 -1.91005 D35 0.09858 -0.00001 0.00000 0.00027 0.00027 0.09885 D36 2.69386 0.00000 0.00000 0.00187 0.00187 2.69574 D37 -0.98645 0.00000 0.00000 -0.00008 -0.00008 -0.98653 D38 -3.11364 0.00000 0.00000 -0.00015 -0.00015 -3.11380 D39 1.13282 -0.00001 0.00000 -0.00012 -0.00012 1.13271 D40 1.25625 0.00000 0.00000 -0.00006 -0.00005 1.25620 D41 -0.87094 0.00000 0.00000 -0.00013 -0.00013 -0.87107 D42 -2.90765 0.00000 0.00000 -0.00009 -0.00009 -2.90774 D43 -3.02076 0.00001 0.00000 -0.00005 -0.00005 -3.02081 D44 1.13524 0.00001 0.00000 -0.00013 -0.00013 1.13511 D45 -0.90148 0.00001 0.00000 -0.00009 -0.00009 -0.90156 D46 -0.09736 -0.00001 0.00000 -0.00149 -0.00149 -0.09885 D47 -2.69592 0.00001 0.00000 0.00023 0.00023 -2.69569 D48 1.91096 0.00000 0.00000 -0.00088 -0.00088 1.91008 D49 2.89962 0.00000 0.00000 0.00043 0.00043 2.90005 D50 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D51 -0.00076 0.00001 0.00000 0.00075 0.00075 -0.00001 D52 -2.90043 0.00000 0.00000 0.00034 0.00034 -2.90009 D53 1.13878 -0.00001 0.00000 0.00009 0.00009 1.13887 D54 2.99580 0.00000 0.00000 0.00055 0.00055 2.99635 D55 -0.60027 0.00000 0.00000 -0.00070 -0.00070 -0.60097 D56 -1.76035 0.00000 0.00000 0.00041 0.00041 -1.75993 D57 0.09667 0.00001 0.00000 0.00088 0.00088 0.09754 D58 2.78379 0.00000 0.00000 -0.00038 -0.00038 2.78341 D59 1.76963 0.00000 0.00000 0.00181 0.00181 1.77145 D60 -2.49393 0.00000 0.00000 0.00192 0.00192 -2.49201 D61 -0.42200 0.00000 0.00000 0.00192 0.00192 -0.42008 D62 0.00098 0.00000 0.00000 -0.00118 -0.00118 -0.00021 D63 -2.15922 0.00000 0.00000 -0.00102 -0.00102 -2.16024 D64 2.09011 0.00000 0.00000 -0.00117 -0.00117 2.08894 D65 -2.08806 0.00000 0.00000 -0.00136 -0.00136 -2.08943 D66 2.03493 0.00000 0.00000 -0.00120 -0.00120 2.03373 D67 0.00108 0.00000 0.00000 -0.00135 -0.00135 -0.00028 D68 2.16110 0.00000 0.00000 -0.00135 -0.00135 2.15975 D69 0.00091 0.00000 0.00000 -0.00119 -0.00119 -0.00028 D70 -2.03295 0.00000 0.00000 -0.00134 -0.00134 -2.03429 D71 0.45563 0.00000 0.00000 -0.00133 -0.00133 0.45429 D72 -1.26565 0.00000 0.00000 -0.00229 -0.00229 -1.26794 D73 -1.22220 0.00000 0.00000 0.00010 0.00010 -1.22210 D74 0.95871 0.00000 0.00000 0.00003 0.00003 0.95874 D75 2.95587 0.00000 0.00000 0.00005 0.00005 2.95592 D76 0.56839 0.00000 0.00000 0.00099 0.00099 0.56938 D77 2.74930 0.00000 0.00000 0.00092 0.00092 2.75021 D78 -1.53673 0.00000 0.00000 0.00094 0.00094 -1.53579 D79 -3.01171 -0.00001 0.00000 -0.00021 -0.00021 -3.01192 D80 -0.83080 -0.00001 0.00000 -0.00028 -0.00028 -0.83108 D81 1.16636 -0.00001 0.00000 -0.00026 -0.00026 1.16610 D82 0.42054 -0.00001 0.00000 -0.00009 -0.00009 0.42045 D83 -1.77110 0.00000 0.00000 -0.00003 -0.00003 -1.77113 D84 2.49234 -0.00001 0.00000 0.00002 0.00002 2.49236 D85 -0.45497 0.00000 0.00000 0.00052 0.00052 -0.45445 D86 1.26649 0.00000 0.00000 0.00108 0.00108 1.26757 D87 -0.15708 0.00000 0.00000 -0.00118 -0.00118 -0.15827 D88 1.92847 0.00000 0.00000 -0.00114 -0.00114 1.92733 D89 -2.23959 0.00000 0.00000 -0.00120 -0.00120 -2.24079 D90 0.15662 0.00000 0.00000 0.00165 0.00165 0.15826 D91 -1.92906 0.00000 0.00000 0.00172 0.00172 -1.92733 D92 2.23922 0.00000 0.00000 0.00157 0.00157 2.24079 D93 -0.48313 0.00000 0.00000 0.00079 0.00079 -0.48235 D94 -1.57563 0.00000 0.00000 -0.00079 -0.00080 -1.57643 D95 1.57570 0.00001 0.00000 0.00073 0.00074 1.57644 D96 0.48320 0.00000 0.00000 -0.00085 -0.00085 0.48235 D97 -2.59546 0.00001 0.00000 0.00091 0.00091 -2.59455 D98 2.59523 0.00000 0.00000 -0.00067 -0.00067 2.59456 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004145 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-1.613477D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837030 -0.438964 0.015634 2 6 0 -3.752815 -1.108485 -1.099703 3 6 0 -3.752359 -2.497705 -1.100965 4 6 0 -0.894168 -2.506409 -0.759753 5 6 0 -0.894532 -1.098655 -0.758435 6 1 0 -3.473090 -0.457642 -1.911288 7 1 0 -0.329061 -0.557287 -1.514449 8 1 0 -0.328438 -3.046067 -1.516796 9 1 0 -1.939574 0.641266 -0.077435 10 1 0 -3.472237 -3.146864 -1.913760 11 6 0 -2.283750 -1.025744 1.339158 12 1 0 -1.594615 -0.663365 2.114610 13 1 0 -3.266876 -0.621883 1.604826 14 6 0 -1.836316 -3.168019 0.013095 15 1 0 -1.938301 -4.248130 -0.081950 16 6 0 -2.283183 -2.583921 1.337758 17 1 0 -3.265948 -2.988960 1.602978 18 1 0 -1.593567 -2.947183 2.112370 19 8 0 -4.836302 -0.656218 -0.350254 20 8 0 -4.835543 -2.952062 -0.352340 21 6 0 -5.444250 -1.804877 0.232848 22 1 0 -5.276705 -1.805810 1.318667 23 1 0 -6.521006 -1.805037 0.017915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315700 0.000000 3 C 3.025507 1.389220 0.000000 4 C 2.400946 3.200253 2.878499 0.000000 5 C 1.386606 2.878601 3.200288 1.407755 0.000000 6 H 2.527858 1.077271 2.212797 3.489171 2.896364 7 H 2.151540 3.492553 3.956660 2.165176 1.088299 8 H 3.379523 3.956583 3.492399 1.088299 2.165176 9 H 1.089071 2.719284 3.766556 3.386192 2.140841 10 H 3.705291 2.212781 1.077270 2.896265 3.489197 11 C 1.515120 2.848341 3.205883 2.920400 2.516970 12 H 2.124812 3.897149 4.284926 3.485599 2.988977 13 H 2.145565 2.790591 3.328019 3.843490 3.382356 14 C 2.729057 3.025387 2.315528 1.386602 2.400934 15 H 3.811761 3.766384 2.719041 2.140846 3.386189 16 C 2.558887 3.205923 2.848382 2.516928 2.920341 17 H 3.326251 3.328320 2.790921 3.382410 3.843584 18 H 3.278222 4.284924 3.897170 2.988734 3.485287 19 O 3.029308 1.392898 2.264857 4.373937 3.987469 20 O 3.929650 2.264868 1.392899 3.987359 4.373968 21 C 3.863280 2.263097 2.263087 4.709634 4.709705 22 H 3.923968 2.942281 2.942273 4.900745 4.900802 23 H 4.879117 3.065475 3.065467 5.723460 5.723539 6 7 8 9 10 6 H 0.000000 7 H 3.170540 0.000000 8 H 4.091992 2.488780 0.000000 9 H 2.631024 2.468865 4.273634 0.000000 10 H 2.689223 4.092054 3.170365 4.480075 0.000000 11 C 3.507516 3.490464 4.007671 2.214524 4.061173 12 H 4.447341 3.844861 4.524112 2.574126 5.091267 13 H 3.525983 4.285418 4.924999 2.487424 4.335683 14 C 3.705188 3.379516 2.151543 3.811760 2.527737 15 H 4.479939 4.273643 2.468886 4.889399 2.630832 16 C 4.061187 4.007608 3.490428 3.538738 3.507581 17 H 4.335959 4.925108 4.285466 4.214451 3.526321 18 H 5.091192 4.523759 3.844629 4.218049 4.447358 19 O 2.081972 4.656217 5.233836 3.185738 3.241689 20 O 3.241717 5.233911 4.656049 4.623226 2.081967 21 C 3.209024 5.547494 5.547373 4.285165 3.209002 22 H 3.937409 5.836483 5.836389 4.367348 3.937400 23 H 3.850596 6.499631 6.499492 5.194517 3.850567 11 12 13 14 15 11 C 0.000000 12 H 1.098886 0.000000 13 H 1.095546 1.748730 0.000000 14 C 2.558903 3.278426 3.326097 0.000000 15 H 3.538736 4.218239 4.214261 1.089070 0.000000 16 C 1.558177 2.183153 2.211011 1.515122 2.214522 17 H 2.211002 2.909211 2.367077 2.145609 2.487396 18 H 2.183148 2.283819 2.909396 2.124770 2.574168 19 O 3.083210 4.072363 2.507312 3.929515 4.623011 20 O 3.617115 4.672001 3.423588 3.029116 3.185422 21 C 3.437983 4.434384 2.832447 3.863112 4.284888 22 H 3.093009 3.936558 2.350103 3.923825 4.367104 23 H 4.506364 5.474383 3.808871 4.878940 5.194214 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098887 1.748737 0.000000 19 O 3.617159 3.423859 4.672084 0.000000 20 O 3.083262 2.507641 4.072497 2.295846 0.000000 21 C 3.438034 2.832721 4.434549 1.424439 1.424431 22 H 3.093056 2.350281 3.936776 2.073840 2.073833 23 H 4.506416 3.809134 5.474567 2.072091 2.072086 21 22 23 21 C 0.000000 22 H 1.098669 0.000000 23 H 1.097998 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194129 1.364535 0.078138 2 6 0 -0.758503 0.694540 -0.971054 3 6 0 -0.758509 -0.694681 -0.970924 4 6 0 2.109589 -0.704002 -0.726617 5 6 0 2.109694 0.703752 -0.726713 6 1 0 -0.506205 1.344476 -1.792298 7 1 0 2.649422 1.244172 -1.501977 8 1 0 2.649215 -1.244608 -1.501823 9 1 0 1.088820 2.444706 -0.012501 10 1 0 -0.506247 -1.344747 -1.792075 11 6 0 0.792276 0.779231 1.416614 12 1 0 1.507365 1.142155 2.167935 13 1 0 -0.181175 1.183688 1.714989 14 6 0 1.193934 -1.364522 0.078340 15 1 0 1.088465 -2.444693 -0.012106 16 6 0 0.792325 -0.778946 1.416774 17 1 0 -0.181024 -1.183390 1.715508 18 1 0 1.507649 -1.141664 2.167973 19 8 0 -1.815872 1.147921 -0.185827 20 8 0 -1.815877 -1.147924 -0.185614 21 6 0 -2.404086 0.000051 0.418676 22 1 0 -2.199894 0.000149 1.498203 23 1 0 -3.487498 0.000037 0.240303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100629 1.0127478 0.9486873 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 650.5341586614 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000523 0.000040 0.000123 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) = -500.488668995 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002379 -0.000003982 -0.000001365 2 6 -0.000001160 0.000002226 -0.000001502 3 6 0.000007297 -0.000003051 0.000000487 4 6 0.000003041 0.000000340 -0.000000606 5 6 -0.000003238 0.000001546 0.000004407 6 1 0.000001200 -0.000000428 0.000000818 7 1 -0.000000867 -0.000000120 -0.000000756 8 1 -0.000000651 0.000000321 -0.000000363 9 1 -0.000001058 -0.000000276 -0.000001747 10 1 0.000000613 -0.000000568 -0.000000521 11 6 0.000000012 0.000001128 -0.000000586 12 1 0.000000920 0.000000529 0.000000004 13 1 -0.000000614 0.000000995 0.000001959 14 6 -0.000003508 0.000000171 0.000000336 15 1 0.000001108 -0.000000101 -0.000001386 16 6 0.000000409 -0.000000028 0.000003511 17 1 0.000000196 -0.000001148 -0.000001900 18 1 -0.000001065 -0.000000340 0.000001152 19 8 -0.000001316 0.000002360 0.000001674 20 8 -0.000002529 -0.000001444 -0.000000889 21 6 -0.000001960 0.000000956 -0.000000628 22 1 0.000000405 0.000000409 -0.000001889 23 1 0.000000383 0.000000505 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007297 RMS 0.000001780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004227 RMS 0.000000766 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03853 0.00091 0.00104 0.00219 0.00478 Eigenvalues --- 0.00514 0.01369 0.01410 0.01474 0.01492 Eigenvalues --- 0.01786 0.01988 0.02301 0.02350 0.02527 Eigenvalues --- 0.02898 0.03115 0.03309 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05448 0.05454 0.06142 0.06463 Eigenvalues --- 0.08227 0.08331 0.08880 0.09351 0.11188 Eigenvalues --- 0.11771 0.12156 0.12720 0.15486 0.16207 Eigenvalues --- 0.16908 0.18915 0.23058 0.23912 0.25531 Eigenvalues --- 0.26020 0.27571 0.28225 0.29803 0.30386 Eigenvalues --- 0.30980 0.32067 0.33296 0.33997 0.35162 Eigenvalues --- 0.35184 0.36042 0.36145 0.38807 0.38923 Eigenvalues --- 0.40743 0.40984 0.43196 Eigenvectors required to have negative eigenvalues: R1 R9 D31 D30 D36 1 0.56512 0.56507 0.17111 -0.17111 0.14977 D47 R5 D29 D25 D14 1 -0.14972 -0.13089 -0.11618 0.11599 -0.10653 RFO step: Lambda0=7.902636878D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007453 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37604 0.00000 0.00000 -0.00013 -0.00013 4.37590 R2 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R4 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R5 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00001 0.00001 2.63221 R8 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R9 4.37571 0.00000 0.00000 0.00016 0.00016 4.37587 R10 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R11 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R12 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R13 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R14 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R15 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R17 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R18 4.44105 0.00000 0.00000 0.00020 0.00020 4.44125 R19 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R20 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44139 0.00000 0.00000 -0.00024 -0.00024 4.44115 R24 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R25 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07492 0.00000 0.00000 0.00000 0.00000 2.07491 A1 1.72734 0.00000 0.00000 0.00001 0.00001 1.72735 A2 1.73931 0.00000 0.00000 -0.00006 -0.00006 1.73925 A3 1.63568 0.00000 0.00000 0.00009 0.00009 1.63578 A4 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A5 2.09880 0.00000 0.00000 -0.00003 -0.00003 2.09877 A6 2.01643 0.00000 0.00000 0.00001 0.00001 2.01643 A7 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A8 1.54415 0.00000 0.00000 -0.00001 -0.00001 1.54414 A9 1.86555 0.00000 0.00000 0.00001 0.00001 1.86556 A10 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A11 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A12 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A13 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A14 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86430 A15 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A16 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A17 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A18 1.86551 0.00000 0.00000 0.00005 0.00005 1.86556 A19 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A20 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A21 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A22 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A23 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A24 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A25 1.87950 0.00000 0.00000 -0.00004 -0.00004 1.87946 A26 1.91097 0.00000 0.00000 0.00003 0.00003 1.91100 A27 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A28 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A29 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A30 1.94893 0.00000 0.00000 0.00000 0.00000 1.94892 A31 2.15581 0.00000 0.00000 -0.00014 -0.00014 2.15567 A32 1.72739 0.00000 0.00000 -0.00004 -0.00004 1.72735 A33 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A34 1.63583 0.00000 0.00000 -0.00005 -0.00005 1.63578 A35 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A36 2.09874 0.00000 0.00000 0.00004 0.00004 2.09878 A37 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A38 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96751 A39 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A40 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A41 1.91103 0.00000 0.00000 -0.00003 -0.00003 1.91099 A42 1.87944 0.00000 0.00000 0.00004 0.00004 1.87947 A43 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A44 2.15563 0.00000 0.00000 0.00008 0.00008 2.15571 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86545 0.00000 0.00000 0.00000 0.00000 1.86545 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05550 0.00000 0.00000 0.00001 0.00001 1.05552 A54 1.82382 0.00000 0.00000 0.00014 0.00014 1.82395 A55 1.82394 0.00000 0.00000 0.00001 0.00001 1.82395 D1 0.98647 0.00000 0.00000 0.00003 0.00003 0.98650 D2 -1.25627 0.00000 0.00000 0.00004 0.00004 -1.25623 D3 3.02074 0.00000 0.00000 0.00005 0.00005 3.02079 D4 3.11374 0.00000 0.00000 0.00002 0.00002 3.11376 D5 0.87099 0.00000 0.00000 0.00003 0.00003 0.87102 D6 -1.13519 0.00000 0.00000 0.00004 0.00004 -1.13515 D7 -1.13278 0.00000 0.00000 0.00004 0.00004 -1.13275 D8 2.90766 0.00000 0.00000 0.00005 0.00005 2.90771 D9 0.90148 0.00000 0.00000 0.00006 0.00006 0.90153 D10 -1.13876 0.00000 0.00000 -0.00006 -0.00006 -1.13882 D11 1.76006 0.00000 0.00000 -0.00011 -0.00011 1.75995 D12 -2.99631 0.00000 0.00000 0.00001 0.00001 -2.99630 D13 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09754 D14 0.60089 0.00000 0.00000 0.00005 0.00005 0.60094 D15 -2.78348 0.00000 0.00000 0.00000 0.00000 -2.78349 D16 -2.95569 0.00000 0.00000 -0.00014 -0.00014 -2.95583 D17 -0.95851 0.00000 0.00000 -0.00014 -0.00014 -0.95865 D18 1.22229 0.00000 0.00000 -0.00011 -0.00011 1.22218 D19 1.53616 0.00000 0.00000 -0.00020 -0.00020 1.53595 D20 -2.74985 0.00000 0.00000 -0.00020 -0.00020 -2.75005 D21 -0.56905 0.00000 0.00000 -0.00018 -0.00018 -0.56922 D22 -1.16584 0.00000 0.00000 -0.00016 -0.00016 -1.16601 D23 0.83133 0.00000 0.00000 -0.00016 -0.00016 0.83117 D24 3.01214 0.00000 0.00000 -0.00014 -0.00014 3.01200 D25 -1.76584 0.00000 0.00000 0.00005 0.00005 -1.76579 D26 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D27 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D28 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 D29 1.76582 0.00000 0.00000 -0.00002 -0.00002 1.76580 D30 -2.50767 0.00000 0.00000 0.00003 0.00003 -2.50764 D31 2.50762 0.00000 0.00000 0.00003 0.00003 2.50765 D32 -2.00970 0.00000 0.00000 -0.00003 -0.00003 -2.00973 D33 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D34 -1.91005 0.00000 0.00000 0.00002 0.00002 -1.91003 D35 0.09885 0.00000 0.00000 0.00004 0.00004 0.09889 D36 2.69574 0.00000 0.00000 0.00002 0.00002 2.69576 D37 -0.98653 0.00000 0.00000 0.00001 0.00001 -0.98652 D38 -3.11380 0.00000 0.00000 0.00004 0.00004 -3.11376 D39 1.13271 0.00000 0.00000 0.00003 0.00003 1.13274 D40 1.25620 0.00000 0.00000 0.00002 0.00002 1.25622 D41 -0.87107 0.00000 0.00000 0.00004 0.00004 -0.87103 D42 -2.90774 0.00000 0.00000 0.00003 0.00003 -2.90771 D43 -3.02081 0.00000 0.00000 0.00000 0.00000 -3.02080 D44 1.13511 0.00000 0.00000 0.00003 0.00003 1.13514 D45 -0.90156 0.00000 0.00000 0.00002 0.00002 -0.90154 D46 -0.09885 0.00000 0.00000 -0.00006 -0.00006 -0.09891 D47 -2.69569 0.00000 0.00000 -0.00009 -0.00009 -2.69578 D48 1.91008 0.00000 0.00000 -0.00006 -0.00006 1.91002 D49 2.90005 0.00000 0.00000 -0.00003 -0.00003 2.90002 D50 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D51 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D52 -2.90009 0.00000 0.00000 0.00006 0.00006 -2.90003 D53 1.13887 0.00000 0.00000 -0.00004 -0.00004 1.13883 D54 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D55 -0.60097 0.00000 0.00000 0.00004 0.00004 -0.60093 D56 -1.75993 0.00000 0.00000 0.00000 0.00000 -1.75993 D57 0.09754 0.00000 0.00000 -0.00001 -0.00001 0.09754 D58 2.78341 0.00000 0.00000 0.00008 0.00008 2.78350 D59 1.77145 0.00000 0.00000 -0.00020 -0.00020 1.77124 D60 -2.49201 0.00000 0.00000 -0.00023 -0.00023 -2.49224 D61 -0.42008 0.00000 0.00000 -0.00023 -0.00023 -0.42032 D62 -0.00021 0.00000 0.00000 0.00022 0.00022 0.00001 D63 -2.16024 0.00000 0.00000 0.00026 0.00026 -2.15998 D64 2.08894 0.00000 0.00000 0.00026 0.00026 2.08920 D65 -2.08943 0.00000 0.00000 0.00027 0.00027 -2.08916 D66 2.03373 0.00000 0.00000 0.00031 0.00031 2.03404 D67 -0.00028 0.00000 0.00000 0.00031 0.00031 0.00003 D68 2.15975 0.00000 0.00000 0.00027 0.00027 2.16001 D69 -0.00028 0.00000 0.00000 0.00031 0.00031 0.00002 D70 -2.03429 0.00000 0.00000 0.00031 0.00031 -2.03398 D71 0.45429 0.00000 0.00000 0.00013 0.00013 0.45442 D72 -1.26794 0.00000 0.00000 0.00019 0.00019 -1.26775 D73 -1.22210 0.00000 0.00000 -0.00010 -0.00010 -1.22220 D74 0.95874 0.00000 0.00000 -0.00012 -0.00012 0.95862 D75 2.95592 0.00000 0.00000 -0.00012 -0.00012 2.95580 D76 0.56938 0.00000 0.00000 -0.00017 -0.00017 0.56920 D77 2.75021 0.00000 0.00000 -0.00019 -0.00019 2.75003 D78 -1.53579 0.00000 0.00000 -0.00019 -0.00019 -1.53598 D79 -3.01192 0.00000 0.00000 -0.00009 -0.00009 -3.01201 D80 -0.83108 0.00000 0.00000 -0.00011 -0.00011 -0.83119 D81 1.16610 0.00000 0.00000 -0.00012 -0.00012 1.16599 D82 0.42045 0.00000 0.00000 -0.00015 -0.00015 0.42030 D83 -1.77113 0.00000 0.00000 -0.00012 -0.00012 -1.77125 D84 2.49236 0.00000 0.00000 -0.00014 -0.00014 2.49222 D85 -0.45445 0.00000 0.00000 0.00003 0.00003 -0.45442 D86 1.26757 0.00000 0.00000 0.00019 0.00019 1.26776 D87 -0.15827 0.00000 0.00000 -0.00008 -0.00008 -0.15834 D88 1.92733 0.00000 0.00000 -0.00008 -0.00008 1.92725 D89 -2.24079 0.00000 0.00000 -0.00008 -0.00008 -2.24087 D90 0.15826 0.00000 0.00000 0.00009 0.00009 0.15835 D91 -1.92733 0.00000 0.00000 0.00010 0.00010 -1.92724 D92 2.24079 0.00000 0.00000 0.00009 0.00009 2.24088 D93 -0.48235 0.00000 0.00000 0.00002 0.00002 -0.48232 D94 -1.57643 0.00000 0.00000 -0.00001 -0.00001 -1.57644 D95 1.57644 0.00000 0.00000 0.00002 0.00002 1.57645 D96 0.48235 0.00000 0.00000 -0.00002 -0.00002 0.48234 D97 -2.59455 0.00000 0.00000 0.00002 0.00002 -2.59453 D98 2.59456 0.00000 0.00000 -0.00002 -0.00002 2.59454 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000398 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.684207D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3157 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,19) 1.3929 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0773 -DE/DX = 0.0 ! ! R9 R(3,14) 2.3155 -DE/DX = 0.0 ! ! R10 R(3,20) 1.3929 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4078 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R13 R(4,14) 1.3866 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0883 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(11,16) 1.5582 -DE/DX = 0.0 ! ! R18 R(13,22) 2.3501 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0891 -DE/DX = 0.0 ! ! R20 R(14,16) 1.5151 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3503 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,5) 98.9692 -DE/DX = 0.0 ! ! A2 A(2,1,9) 99.6553 -DE/DX = 0.0 ! ! A3 A(2,1,11) 93.7177 -DE/DX = 0.0 ! ! A4 A(5,1,9) 119.2218 -DE/DX = 0.0 ! ! A5 A(5,1,11) 120.2523 -DE/DX = 0.0 ! ! A6 A(9,1,11) 115.5328 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.8154 -DE/DX = 0.0 ! ! A8 A(1,2,6) 88.4735 -DE/DX = 0.0 ! ! A9 A(1,2,19) 106.8882 -DE/DX = 0.0 ! ! A10 A(3,2,6) 127.113 -DE/DX = 0.0 ! ! A11 A(3,2,19) 108.9922 -DE/DX = 0.0 ! ! A12 A(6,2,19) 114.2781 -DE/DX = 0.0 ! ! A13 A(2,3,10) 127.1114 -DE/DX = 0.0 ! ! A14 A(2,3,14) 106.8173 -DE/DX = 0.0 ! ! A15 A(2,3,20) 108.9929 -DE/DX = 0.0 ! ! A16 A(10,3,14) 88.4755 -DE/DX = 0.0 ! ! A17 A(10,3,20) 114.2776 -DE/DX = 0.0 ! ! A18 A(14,3,20) 106.8861 -DE/DX = 0.0 ! ! A19 A(5,4,8) 119.7791 -DE/DX = 0.0 ! ! A20 A(5,4,14) 118.4536 -DE/DX = 0.0 ! ! A21 A(8,4,14) 120.2862 -DE/DX = 0.0 ! ! A22 A(1,5,4) 118.4543 -DE/DX = 0.0 ! ! A23 A(1,5,7) 120.2856 -DE/DX = 0.0 ! ! A24 A(4,5,7) 119.7792 -DE/DX = 0.0 ! ! A25 A(1,11,12) 107.6872 -DE/DX = 0.0 ! ! A26 A(1,11,13) 109.4905 -DE/DX = 0.0 ! ! A27 A(1,11,16) 112.7301 -DE/DX = 0.0 ! ! A28 A(12,11,13) 105.6689 -DE/DX = 0.0 ! ! A29 A(12,11,16) 109.2794 -DE/DX = 0.0 ! ! A30 A(13,11,16) 111.6653 -DE/DX = 0.0 ! ! A31 A(11,13,22) 123.5189 -DE/DX = 0.0 ! ! A32 A(3,14,4) 98.9719 -DE/DX = 0.0 ! ! A33 A(3,14,15) 99.65 -DE/DX = 0.0 ! ! A34 A(3,14,16) 93.7263 -DE/DX = 0.0 ! ! A35 A(4,14,15) 119.2226 -DE/DX = 0.0 ! ! A36 A(4,14,16) 120.249 -DE/DX = 0.0 ! ! A37 A(15,14,16) 115.5325 -DE/DX = 0.0 ! ! A38 A(11,16,14) 112.731 -DE/DX = 0.0 ! ! A39 A(11,16,17) 111.6644 -DE/DX = 0.0 ! ! A40 A(11,16,18) 109.279 -DE/DX = 0.0 ! ! A41 A(14,16,17) 109.4937 -DE/DX = 0.0 ! ! A42 A(14,16,18) 107.6838 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6694 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.5086 -DE/DX = 0.0 ! ! A45 A(2,19,21) 106.8827 -DE/DX = 0.0 ! ! A46 A(3,20,21) 106.8824 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8871 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7872 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.887 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7873 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0602 -DE/DX = 0.0 ! ! A53 A(13,22,17) 60.4759 -DE/DX = 0.0 ! ! A54 A(13,22,21) 104.497 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.5041 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 56.5208 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -71.979 -DE/DX = 0.0 ! ! D3 D(5,1,2,19) 173.0754 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 178.404 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 49.9042 -DE/DX = 0.0 ! ! D6 D(9,1,2,19) -65.0415 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -64.9038 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) 166.5965 -DE/DX = 0.0 ! ! D9 D(11,1,2,19) 51.6508 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -65.2459 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 100.8441 -DE/DX = 0.0 ! ! D12 D(9,1,5,4) -171.6759 -DE/DX = 0.0 ! ! D13 D(9,1,5,7) -5.586 -DE/DX = 0.0 ! ! D14 D(11,1,5,4) 34.4283 -DE/DX = 0.0 ! ! D15 D(11,1,5,7) -159.4817 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) -169.3485 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -54.9187 -DE/DX = 0.0 ! ! D18 D(2,1,11,16) 70.0321 -DE/DX = 0.0 ! ! D19 D(5,1,11,12) 88.0154 -DE/DX = 0.0 ! ! D20 D(5,1,11,13) -157.5549 -DE/DX = 0.0 ! ! D21 D(5,1,11,16) -32.604 -DE/DX = 0.0 ! ! D22 D(9,1,11,12) -66.7978 -DE/DX = 0.0 ! ! D23 D(9,1,11,13) 47.6319 -DE/DX = 0.0 ! ! D24 D(9,1,11,16) 172.5828 -DE/DX = 0.0 ! ! D25 D(1,2,3,10) -101.1753 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) 0.001 -DE/DX = 0.0 ! ! D27 D(1,2,3,20) 115.1485 -DE/DX = 0.0 ! ! D28 D(6,2,3,10) -0.0025 -DE/DX = 0.0 ! ! D29 D(6,2,3,14) 101.1739 -DE/DX = 0.0 ! ! D30 D(6,2,3,20) -143.6787 -DE/DX = 0.0 ! ! D31 D(19,2,3,10) 143.6761 -DE/DX = 0.0 ! ! D32 D(19,2,3,14) -115.1476 -DE/DX = 0.0 ! ! D33 D(19,2,3,20) -0.0001 -DE/DX = 0.0 ! ! D34 D(1,2,19,21) -109.4379 -DE/DX = 0.0 ! ! D35 D(3,2,19,21) 5.6636 -DE/DX = 0.0 ! ! D36 D(6,2,19,21) 154.4544 -DE/DX = 0.0 ! ! D37 D(2,3,14,4) -56.5242 -DE/DX = 0.0 ! ! D38 D(2,3,14,15) -178.4075 -DE/DX = 0.0 ! ! D39 D(2,3,14,16) 64.8995 -DE/DX = 0.0 ! ! D40 D(10,3,14,4) 71.975 -DE/DX = 0.0 ! ! D41 D(10,3,14,15) -49.9084 -DE/DX = 0.0 ! ! D42 D(10,3,14,16) -166.6014 -DE/DX = 0.0 ! ! D43 D(20,3,14,4) -173.0795 -DE/DX = 0.0 ! ! D44 D(20,3,14,15) 65.0372 -DE/DX = 0.0 ! ! D45 D(20,3,14,16) -51.6559 -DE/DX = 0.0 ! ! D46 D(2,3,20,21) -5.6635 -DE/DX = 0.0 ! ! D47 D(10,3,20,21) -154.4516 -DE/DX = 0.0 ! ! D48 D(14,3,20,21) 109.4395 -DE/DX = 0.0 ! ! D49 D(8,4,5,1) 166.1607 -DE/DX = 0.0 ! ! D50 D(8,4,5,7) -0.0016 -DE/DX = 0.0 ! ! D51 D(14,4,5,1) -0.0008 -DE/DX = 0.0 ! ! D52 D(14,4,5,7) -166.1631 -DE/DX = 0.0 ! ! D53 D(5,4,14,3) 65.2523 -DE/DX = 0.0 ! ! D54 D(5,4,14,15) 171.678 -DE/DX = 0.0 ! ! D55 D(5,4,14,16) -34.433 -DE/DX = 0.0 ! ! D56 D(8,4,14,3) -100.8368 -DE/DX = 0.0 ! ! D57 D(8,4,14,15) 5.5889 -DE/DX = 0.0 ! ! D58 D(8,4,14,16) 159.4779 -DE/DX = 0.0 ! ! D59 D(1,11,13,22) 101.4965 -DE/DX = 0.0 ! ! D60 D(12,11,13,22) -142.7814 -DE/DX = 0.0 ! ! D61 D(16,11,13,22) -24.069 -DE/DX = 0.0 ! ! D62 D(1,11,16,14) -0.0119 -DE/DX = 0.0 ! ! D63 D(1,11,16,17) -123.7724 -DE/DX = 0.0 ! ! D64 D(1,11,16,18) 119.6875 -DE/DX = 0.0 ! ! D65 D(12,11,16,14) -119.7154 -DE/DX = 0.0 ! ! D66 D(12,11,16,17) 116.5242 -DE/DX = 0.0 ! ! D67 D(12,11,16,18) -0.0159 -DE/DX = 0.0 ! ! D68 D(13,11,16,14) 123.7443 -DE/DX = 0.0 ! ! D69 D(13,11,16,17) -0.0162 -DE/DX = 0.0 ! ! D70 D(13,11,16,18) -116.5562 -DE/DX = 0.0 ! ! D71 D(11,13,22,17) 26.0292 -DE/DX = 0.0 ! ! D72 D(11,13,22,21) -72.6475 -DE/DX = 0.0 ! ! D73 D(3,14,16,11) -70.0212 -DE/DX = 0.0 ! ! D74 D(3,14,16,17) 54.9316 -DE/DX = 0.0 ! ! D75 D(3,14,16,18) 169.3617 -DE/DX = 0.0 ! ! D76 D(4,14,16,11) 32.6228 -DE/DX = 0.0 ! ! D77 D(4,14,16,17) 157.5756 -DE/DX = 0.0 ! ! D78 D(4,14,16,18) -87.9943 -DE/DX = 0.0 ! ! D79 D(15,14,16,11) -172.5702 -DE/DX = 0.0 ! ! D80 D(15,14,16,17) -47.6174 -DE/DX = 0.0 ! ! D81 D(15,14,16,18) 66.8127 -DE/DX = 0.0 ! ! D82 D(11,16,17,22) 24.0901 -DE/DX = 0.0 ! ! D83 D(14,16,17,22) -101.4783 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) 142.8018 -DE/DX = 0.0 ! ! D85 D(16,17,22,13) -26.0381 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) 72.6266 -DE/DX = 0.0 ! ! D87 D(2,19,21,20) -9.068 -DE/DX = 0.0 ! ! D88 D(2,19,21,22) 110.428 -DE/DX = 0.0 ! ! D89 D(2,19,21,23) -128.3878 -DE/DX = 0.0 ! ! D90 D(3,20,21,19) 9.0679 -DE/DX = 0.0 ! ! D91 D(3,20,21,22) -110.4281 -DE/DX = 0.0 ! ! D92 D(3,20,21,23) 128.3877 -DE/DX = 0.0 ! ! D93 D(19,21,22,13) -27.6364 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) -90.3227 -DE/DX = 0.0 ! ! D95 D(20,21,22,13) 90.3231 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) 27.6369 -DE/DX = 0.0 ! ! D97 D(23,21,22,13) -148.6566 -DE/DX = 0.0 ! ! D98 D(23,21,22,17) 148.6571 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837030 -0.438964 0.015634 2 6 0 -3.752815 -1.108485 -1.099703 3 6 0 -3.752359 -2.497705 -1.100965 4 6 0 -0.894168 -2.506409 -0.759753 5 6 0 -0.894532 -1.098655 -0.758435 6 1 0 -3.473090 -0.457642 -1.911288 7 1 0 -0.329061 -0.557287 -1.514449 8 1 0 -0.328438 -3.046067 -1.516796 9 1 0 -1.939574 0.641266 -0.077435 10 1 0 -3.472237 -3.146864 -1.913760 11 6 0 -2.283750 -1.025744 1.339158 12 1 0 -1.594615 -0.663365 2.114610 13 1 0 -3.266876 -0.621883 1.604826 14 6 0 -1.836316 -3.168019 0.013095 15 1 0 -1.938301 -4.248130 -0.081950 16 6 0 -2.283183 -2.583921 1.337758 17 1 0 -3.265948 -2.988960 1.602978 18 1 0 -1.593567 -2.947183 2.112370 19 8 0 -4.836302 -0.656218 -0.350254 20 8 0 -4.835543 -2.952062 -0.352340 21 6 0 -5.444250 -1.804877 0.232848 22 1 0 -5.276705 -1.805810 1.318667 23 1 0 -6.521006 -1.805037 0.017915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315700 0.000000 3 C 3.025507 1.389220 0.000000 4 C 2.400946 3.200253 2.878499 0.000000 5 C 1.386606 2.878601 3.200288 1.407755 0.000000 6 H 2.527858 1.077271 2.212797 3.489171 2.896364 7 H 2.151540 3.492553 3.956660 2.165176 1.088299 8 H 3.379523 3.956583 3.492399 1.088299 2.165176 9 H 1.089071 2.719284 3.766556 3.386192 2.140841 10 H 3.705291 2.212781 1.077270 2.896265 3.489197 11 C 1.515120 2.848341 3.205883 2.920400 2.516970 12 H 2.124812 3.897149 4.284926 3.485599 2.988977 13 H 2.145565 2.790591 3.328019 3.843490 3.382356 14 C 2.729057 3.025387 2.315528 1.386602 2.400934 15 H 3.811761 3.766384 2.719041 2.140846 3.386189 16 C 2.558887 3.205923 2.848382 2.516928 2.920341 17 H 3.326251 3.328320 2.790921 3.382410 3.843584 18 H 3.278222 4.284924 3.897170 2.988734 3.485287 19 O 3.029308 1.392898 2.264857 4.373937 3.987469 20 O 3.929650 2.264868 1.392899 3.987359 4.373968 21 C 3.863280 2.263097 2.263087 4.709634 4.709705 22 H 3.923968 2.942281 2.942273 4.900745 4.900802 23 H 4.879117 3.065475 3.065467 5.723460 5.723539 6 7 8 9 10 6 H 0.000000 7 H 3.170540 0.000000 8 H 4.091992 2.488780 0.000000 9 H 2.631024 2.468865 4.273634 0.000000 10 H 2.689223 4.092054 3.170365 4.480075 0.000000 11 C 3.507516 3.490464 4.007671 2.214524 4.061173 12 H 4.447341 3.844861 4.524112 2.574126 5.091267 13 H 3.525983 4.285418 4.924999 2.487424 4.335683 14 C 3.705188 3.379516 2.151543 3.811760 2.527737 15 H 4.479939 4.273643 2.468886 4.889399 2.630832 16 C 4.061187 4.007608 3.490428 3.538738 3.507581 17 H 4.335959 4.925108 4.285466 4.214451 3.526321 18 H 5.091192 4.523759 3.844629 4.218049 4.447358 19 O 2.081972 4.656217 5.233836 3.185738 3.241689 20 O 3.241717 5.233911 4.656049 4.623226 2.081967 21 C 3.209024 5.547494 5.547373 4.285165 3.209002 22 H 3.937409 5.836483 5.836389 4.367348 3.937400 23 H 3.850596 6.499631 6.499492 5.194517 3.850567 11 12 13 14 15 11 C 0.000000 12 H 1.098886 0.000000 13 H 1.095546 1.748730 0.000000 14 C 2.558903 3.278426 3.326097 0.000000 15 H 3.538736 4.218239 4.214261 1.089070 0.000000 16 C 1.558177 2.183153 2.211011 1.515122 2.214522 17 H 2.211002 2.909211 2.367077 2.145609 2.487396 18 H 2.183148 2.283819 2.909396 2.124770 2.574168 19 O 3.083210 4.072363 2.507312 3.929515 4.623011 20 O 3.617115 4.672001 3.423588 3.029116 3.185422 21 C 3.437983 4.434384 2.832447 3.863112 4.284888 22 H 3.093009 3.936558 2.350103 3.923825 4.367104 23 H 4.506364 5.474383 3.808871 4.878940 5.194214 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098887 1.748737 0.000000 19 O 3.617159 3.423859 4.672084 0.000000 20 O 3.083262 2.507641 4.072497 2.295846 0.000000 21 C 3.438034 2.832721 4.434549 1.424439 1.424431 22 H 3.093056 2.350281 3.936776 2.073840 2.073833 23 H 4.506416 3.809134 5.474567 2.072091 2.072086 21 22 23 21 C 0.000000 22 H 1.098669 0.000000 23 H 1.097998 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194129 1.364535 0.078138 2 6 0 -0.758503 0.694540 -0.971054 3 6 0 -0.758509 -0.694681 -0.970924 4 6 0 2.109589 -0.704002 -0.726617 5 6 0 2.109694 0.703752 -0.726713 6 1 0 -0.506205 1.344476 -1.792298 7 1 0 2.649422 1.244172 -1.501977 8 1 0 2.649215 -1.244608 -1.501823 9 1 0 1.088820 2.444706 -0.012501 10 1 0 -0.506247 -1.344747 -1.792075 11 6 0 0.792276 0.779231 1.416614 12 1 0 1.507365 1.142155 2.167935 13 1 0 -0.181175 1.183688 1.714989 14 6 0 1.193934 -1.364522 0.078340 15 1 0 1.088465 -2.444693 -0.012106 16 6 0 0.792325 -0.778946 1.416774 17 1 0 -0.181024 -1.183390 1.715508 18 1 0 1.507649 -1.141664 2.167973 19 8 0 -1.815872 1.147921 -0.185827 20 8 0 -1.815877 -1.147924 -0.185614 21 6 0 -2.404086 0.000051 0.418676 22 1 0 -2.199894 0.000149 1.498203 23 1 0 -3.487498 0.000037 0.240303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100629 1.0127478 0.9486873 ********************************************************************** 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37046 1.39833 1.42705 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27990 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999252 0.109652 -0.006325 -0.043943 0.553431 -0.018623 2 C 0.109652 4.923717 0.490221 -0.022838 -0.016886 0.381030 3 C -0.006325 0.490221 4.923715 -0.016902 -0.022831 -0.042178 4 C -0.043943 -0.022838 -0.016902 4.906258 0.509928 0.002107 5 C 0.553431 -0.016886 -0.022831 0.509928 4.906204 -0.004214 6 H -0.018623 0.381030 -0.042178 0.002107 -0.004214 0.540692 7 H -0.052126 0.000631 -0.000074 -0.051752 0.367130 0.000298 8 H 0.006077 -0.000074 0.000631 0.367131 -0.051750 0.000020 9 H 0.361913 -0.008900 0.001099 0.007379 -0.042415 -0.000379 10 H 0.001041 -0.042178 0.381033 -0.004215 0.002106 -0.000192 11 C 0.374478 -0.004116 -0.014419 -0.031232 -0.023519 0.000460 12 H -0.039431 0.002064 0.000341 0.001687 -0.005861 -0.000059 13 H -0.033820 -0.010513 0.000553 0.001074 0.003492 0.000522 14 C -0.022711 -0.006325 0.109666 0.553404 -0.043944 0.001041 15 H 0.000137 0.001100 -0.008904 -0.042416 0.007379 -0.000034 16 C -0.033026 -0.014423 -0.004125 -0.023518 -0.031229 0.000286 17 H 0.001390 0.000553 -0.010502 0.003493 0.001073 -0.000050 18 H 0.002383 0.000341 0.002065 -0.005865 0.001689 0.000003 19 O -0.010794 0.230649 -0.039177 0.000474 0.000580 -0.036732 20 O -0.000388 -0.039176 0.230646 0.000580 0.000474 0.002500 21 C 0.000260 -0.058174 -0.058176 -0.000126 -0.000126 0.005649 22 H 0.000714 0.004888 0.004888 -0.000062 -0.000062 -0.000394 23 H -0.000074 0.003982 0.003982 0.000006 0.000006 0.000081 7 8 9 10 11 12 1 C -0.052126 0.006077 0.361913 0.001041 0.374478 -0.039431 2 C 0.000631 -0.000074 -0.008900 -0.042178 -0.004116 0.002064 3 C -0.000074 0.000631 0.001099 0.381033 -0.014419 0.000341 4 C -0.051752 0.367131 0.007379 -0.004215 -0.031232 0.001687 5 C 0.367130 -0.051750 -0.042415 0.002106 -0.023519 -0.005861 6 H 0.000298 0.000020 -0.000379 -0.000192 0.000460 -0.000059 7 H 0.624219 -0.007408 -0.007995 0.000020 0.005698 -0.000050 8 H -0.007408 0.624219 -0.000145 0.000298 -0.000156 -0.000001 9 H -0.007995 -0.000145 0.613634 -0.000034 -0.051200 -0.000657 10 H 0.000020 0.000298 -0.000034 0.540700 0.000286 0.000003 11 C 0.005698 -0.000156 -0.051200 0.000286 5.060596 0.375818 12 H -0.000050 -0.000001 -0.000657 0.000003 0.375818 0.602097 13 H -0.000199 0.000017 -0.000665 -0.000050 0.352742 -0.042570 14 C 0.006077 -0.052128 0.000137 -0.018630 -0.033021 0.002385 15 H -0.000145 -0.007994 -0.000004 -0.000381 0.005215 -0.000112 16 C -0.000156 0.005698 0.005215 0.000461 0.333679 -0.034061 17 H 0.000017 -0.000199 -0.000156 0.000522 -0.027677 0.004404 18 H -0.000001 -0.000050 -0.000112 -0.000059 -0.034060 -0.012447 19 O -0.000014 0.000001 0.000523 0.002500 -0.004501 0.000029 20 O 0.000001 -0.000014 -0.000011 -0.036733 0.000320 -0.000028 21 C 0.000000 0.000000 -0.000038 0.005649 -0.000449 -0.000014 22 H 0.000000 0.000000 0.000009 -0.000394 0.000523 0.000088 23 H 0.000000 0.000000 0.000000 0.000081 0.000065 -0.000002 13 14 15 16 17 18 1 C -0.033820 -0.022711 0.000137 -0.033026 0.001390 0.002383 2 C -0.010513 -0.006325 0.001100 -0.014423 0.000553 0.000341 3 C 0.000553 0.109666 -0.008904 -0.004125 -0.010502 0.002065 4 C 0.001074 0.553404 -0.042416 -0.023518 0.003493 -0.005865 5 C 0.003492 -0.043944 0.007379 -0.031229 0.001073 0.001689 6 H 0.000522 0.001041 -0.000034 0.000286 -0.000050 0.000003 7 H -0.000199 0.006077 -0.000145 -0.000156 0.000017 -0.000001 8 H 0.000017 -0.052128 -0.007994 0.005698 -0.000199 -0.000050 9 H -0.000665 0.000137 -0.000004 0.005215 -0.000156 -0.000112 10 H -0.000050 -0.018630 -0.000381 0.000461 0.000522 -0.000059 11 C 0.352742 -0.033021 0.005215 0.333679 -0.027677 -0.034060 12 H -0.042570 0.002385 -0.000112 -0.034061 0.004404 -0.012447 13 H 0.605951 0.001388 -0.000156 -0.027675 -0.012412 0.004406 14 C 0.001388 4.999285 0.361914 0.374474 -0.033812 -0.039437 15 H -0.000156 0.361914 0.613632 -0.051199 -0.000667 -0.000656 16 C -0.027675 0.374474 -0.051199 5.060580 0.352750 0.375820 17 H -0.012412 -0.033812 -0.000667 0.352750 0.605942 -0.042567 18 H 0.004406 -0.039437 -0.000656 0.375820 -0.042567 0.602093 19 O 0.013085 -0.000389 -0.000011 0.000321 0.000123 -0.000028 20 O 0.000124 -0.010799 0.000524 -0.004494 0.013074 0.000029 21 C -0.000292 0.000260 -0.000038 -0.000448 -0.000291 -0.000014 22 H -0.001805 0.000715 0.000009 0.000521 -0.001802 0.000088 23 H 0.000259 -0.000074 0.000000 0.000066 0.000259 -0.000002 19 20 21 22 23 1 C -0.010794 -0.000388 0.000260 0.000714 -0.000074 2 C 0.230649 -0.039176 -0.058174 0.004888 0.003982 3 C -0.039177 0.230646 -0.058176 0.004888 0.003982 4 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 5 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 6 H -0.036732 0.002500 0.005649 -0.000394 0.000081 7 H -0.000014 0.000001 0.000000 0.000000 0.000000 8 H 0.000001 -0.000014 0.000000 0.000000 0.000000 9 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 10 H 0.002500 -0.036733 0.005649 -0.000394 0.000081 11 C -0.004501 0.000320 -0.000449 0.000523 0.000065 12 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 13 H 0.013085 0.000124 -0.000292 -0.001805 0.000259 14 C -0.000389 -0.010799 0.000260 0.000715 -0.000074 15 H -0.000011 0.000524 -0.000038 0.000009 0.000000 16 C 0.000321 -0.004494 -0.000448 0.000521 0.000066 17 H 0.000123 0.013074 -0.000291 -0.001802 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190561 -0.042486 0.255652 -0.050944 -0.035470 20 O -0.042486 8.190572 0.255655 -0.050945 -0.035471 21 C 0.255652 0.255655 4.669068 0.360620 0.366226 22 H -0.050944 -0.050945 0.360620 0.665540 -0.072752 23 H -0.035470 -0.035471 0.366226 -0.072752 0.618296 Mulliken charges: 1 1 C -0.149466 2 C 0.074774 3 C 0.074773 4 C -0.110652 5 C -0.110654 6 H 0.168164 7 H 0.115828 8 H 0.115826 9 H 0.122802 10 H 0.168164 11 C -0.285532 12 H 0.146375 13 H 0.146544 14 C -0.149477 15 H 0.122808 16 C -0.285518 17 H 0.146533 18 H 0.146381 19 O -0.473953 20 O -0.473955 21 C 0.199146 22 H 0.140555 23 H 0.150535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026664 2 C 0.242938 3 C 0.242937 4 C 0.005174 5 C 0.005173 11 C 0.007387 14 C -0.026669 16 C 0.007396 19 O -0.473953 20 O -0.473955 21 C 0.490236 Electronic spatial extent (au): = 1462.8707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0618 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5924 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5894 YY= -1.7850 ZZ= 3.3744 XY= 0.0000 XZ= -2.5924 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3315 YYY= -0.0011 ZZZ= -4.5899 XYY= 4.5858 XXY= 0.0011 XXZ= 2.3235 XZZ= -4.2929 YZZ= 0.0003 YYZ= -4.6297 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3383 YYYY= -454.0207 ZZZZ= -400.8097 XXXY= -0.0009 XXXZ= -25.2462 YYYX= 0.0018 YYYZ= 0.0010 ZZZX= 1.4223 ZZZY= -0.0017 XXYY= -270.3047 XXZZ= -230.4587 YYZZ= -137.0171 XXYZ= 0.0017 YYXZ= -2.4753 ZZXY= 0.0006 N-N= 6.505341586614D+02 E-N=-2.466036836683D+03 KE= 4.958567236754D+02 1\1\GINC-CX1-102-2-4\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\30-Oct-20 17\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,-1.8370302738,-0.4 389640899,0.0156335187\C,-3.7528151162,-1.1084854265,-1.0997032624\C,- 3.7523591053,-2.4977051503,-1.1009652001\C,-0.8941678595,-2.5064091121 ,-0.7597530805\C,-0.8945323074,-1.0986552109,-0.75843511\H,-3.47308973 94,-0.457642156,-1.911287832\H,-0.3290610929,-0.5572874997,-1.51444935 89\H,-0.3284376648,-3.0460667504,-1.5167960694\H,-1.9395742242,0.64126 63073,-0.0774348385\H,-3.4722365312,-3.1468635174,-1.9137602822\C,-2.2 837499106,-1.0257443561,1.3391582385\H,-1.5946154526,-0.6633652481,2.1 146104572\H,-3.2668758506,-0.6218831558,1.6048262474\C,-1.8363163006,- 3.1680193538,0.0130950927\H,-1.9383008892,-4.2481300001,-0.0819502125\ C,-2.2831832684,-2.5839206358,1.3377581707\H,-3.2659478187,-2.98895962 85,1.6029784967\H,-1.5935668944,-2.9471832689,2.1123695077\O,-4.836302 1642,-0.6562177643,-0.3502535588\O,-4.8355433298,-2.9520621905,-0.3523 404951\C,-5.444249853,-1.8048765836,0.2328484327\H,-5.2767051712,-1.80 58102526,1.3186666561\H,-6.5210056721,-1.8050371559,0.0179154819\\Vers ion=ES64L-G09RevD.01\State=1-A\HF=-500.488669\RMSD=5.135e-09\RMSF=1.78 0e-06\Dipole=-0.1111184,0.0000465,-0.1023232\Quadrupole=-1.0470811,-1. 3271132,2.3741942,0.0021535,-2.0477552,-0.0040049\PG=C01 [X(C9H12O2)]\ \@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 55 minutes 48.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 30 12:56:54 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8370302738,-0.4389640899,0.0156335187 C,0,-3.7528151162,-1.1084854265,-1.0997032624 C,0,-3.7523591053,-2.4977051503,-1.1009652001 C,0,-0.8941678595,-2.5064091121,-0.7597530805 C,0,-0.8945323074,-1.0986552109,-0.75843511 H,0,-3.4730897394,-0.457642156,-1.911287832 H,0,-0.3290610929,-0.5572874997,-1.5144493589 H,0,-0.3284376648,-3.0460667504,-1.5167960694 H,0,-1.9395742242,0.6412663073,-0.0774348385 H,0,-3.4722365312,-3.1468635174,-1.9137602822 C,0,-2.2837499106,-1.0257443561,1.3391582385 H,0,-1.5946154526,-0.6633652481,2.1146104572 H,0,-3.2668758506,-0.6218831558,1.6048262474 C,0,-1.8363163006,-3.1680193538,0.0130950927 H,0,-1.9383008892,-4.2481300001,-0.0819502125 C,0,-2.2831832684,-2.5839206358,1.3377581707 H,0,-3.2659478187,-2.9889596285,1.6029784967 H,0,-1.5935668944,-2.9471832689,2.1123695077 O,0,-4.8363021642,-0.6562177643,-0.3502535588 O,0,-4.8355433298,-2.9520621905,-0.3523404951 C,0,-5.444249853,-1.8048765836,0.2328484327 H,0,-5.2767051712,-1.8058102526,1.3186666561 H,0,-6.5210056721,-1.8050371559,0.0179154819 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3157 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0773 calculate D2E/DX2 analytically ! ! R9 R(3,14) 2.3155 calculate D2E/DX2 analytically ! ! R10 R(3,20) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4078 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.3866 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.5582 calculate D2E/DX2 analytically ! ! R18 R(13,22) 2.3501 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.5151 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.3503 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 98.9692 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 99.6553 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 93.7177 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 119.2218 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 120.2523 calculate D2E/DX2 analytically ! ! A6 A(9,1,11) 115.5328 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.8154 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 88.4735 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 106.8882 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 127.113 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 108.9922 calculate D2E/DX2 analytically ! ! A12 A(6,2,19) 114.2781 calculate D2E/DX2 analytically ! ! A13 A(2,3,10) 127.1114 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 106.8173 calculate D2E/DX2 analytically ! ! A15 A(2,3,20) 108.9929 calculate D2E/DX2 analytically ! ! A16 A(10,3,14) 88.4755 calculate D2E/DX2 analytically ! ! A17 A(10,3,20) 114.2776 calculate D2E/DX2 analytically ! ! A18 A(14,3,20) 106.8861 calculate D2E/DX2 analytically ! ! A19 A(5,4,8) 119.7791 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 118.4536 calculate D2E/DX2 analytically ! ! A21 A(8,4,14) 120.2862 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 118.4543 calculate D2E/DX2 analytically ! ! A23 A(1,5,7) 120.2856 calculate D2E/DX2 analytically ! ! A24 A(4,5,7) 119.7792 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 107.6872 calculate D2E/DX2 analytically ! ! A26 A(1,11,13) 109.4905 calculate D2E/DX2 analytically ! ! A27 A(1,11,16) 112.7301 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 105.6689 calculate D2E/DX2 analytically ! ! A29 A(12,11,16) 109.2794 calculate D2E/DX2 analytically ! ! A30 A(13,11,16) 111.6653 calculate D2E/DX2 analytically ! ! A31 A(11,13,22) 123.5189 calculate D2E/DX2 analytically ! ! A32 A(3,14,4) 98.9719 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 99.65 calculate D2E/DX2 analytically ! ! A34 A(3,14,16) 93.7263 calculate D2E/DX2 analytically ! ! A35 A(4,14,15) 119.2226 calculate D2E/DX2 analytically ! ! A36 A(4,14,16) 120.249 calculate D2E/DX2 analytically ! ! A37 A(15,14,16) 115.5325 calculate D2E/DX2 analytically ! ! A38 A(11,16,14) 112.731 calculate D2E/DX2 analytically ! ! A39 A(11,16,17) 111.6644 calculate D2E/DX2 analytically ! ! A40 A(11,16,18) 109.279 calculate D2E/DX2 analytically ! ! A41 A(14,16,17) 109.4937 calculate D2E/DX2 analytically ! ! A42 A(14,16,18) 107.6838 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6694 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 123.5086 calculate D2E/DX2 analytically ! ! A45 A(2,19,21) 106.8827 calculate D2E/DX2 analytically ! ! A46 A(3,20,21) 106.8824 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3905 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8871 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7872 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.887 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7873 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0602 calculate D2E/DX2 analytically ! ! A53 A(13,22,17) 60.4759 calculate D2E/DX2 analytically ! ! A54 A(13,22,21) 104.497 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 104.5041 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 56.5208 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -71.979 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,19) 173.0754 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 178.404 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,6) 49.9042 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,19) -65.0415 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -64.9038 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) 166.5965 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,19) 51.6508 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -65.2459 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,7) 100.8441 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,4) -171.6759 calculate D2E/DX2 analytically ! ! D13 D(9,1,5,7) -5.586 calculate D2E/DX2 analytically ! ! D14 D(11,1,5,4) 34.4283 calculate D2E/DX2 analytically ! ! D15 D(11,1,5,7) -159.4817 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,12) -169.3485 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,13) -54.9187 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,16) 70.0321 calculate D2E/DX2 analytically ! ! D19 D(5,1,11,12) 88.0154 calculate D2E/DX2 analytically ! ! D20 D(5,1,11,13) -157.5549 calculate D2E/DX2 analytically ! ! D21 D(5,1,11,16) -32.604 calculate D2E/DX2 analytically ! ! D22 D(9,1,11,12) -66.7978 calculate D2E/DX2 analytically ! ! D23 D(9,1,11,13) 47.6319 calculate D2E/DX2 analytically ! ! D24 D(9,1,11,16) 172.5828 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,10) -101.1753 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,14) 0.001 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,20) 115.1485 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,10) -0.0025 calculate D2E/DX2 analytically ! ! D29 D(6,2,3,14) 101.1739 calculate D2E/DX2 analytically ! ! D30 D(6,2,3,20) -143.6787 calculate D2E/DX2 analytically ! ! D31 D(19,2,3,10) 143.6761 calculate D2E/DX2 analytically ! ! D32 D(19,2,3,14) -115.1476 calculate D2E/DX2 analytically ! ! D33 D(19,2,3,20) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(1,2,19,21) -109.4379 calculate D2E/DX2 analytically ! ! D35 D(3,2,19,21) 5.6636 calculate D2E/DX2 analytically ! ! D36 D(6,2,19,21) 154.4544 calculate D2E/DX2 analytically ! ! D37 D(2,3,14,4) -56.5242 calculate D2E/DX2 analytically ! ! D38 D(2,3,14,15) -178.4075 calculate D2E/DX2 analytically ! ! D39 D(2,3,14,16) 64.8995 calculate D2E/DX2 analytically ! ! D40 D(10,3,14,4) 71.975 calculate D2E/DX2 analytically ! ! D41 D(10,3,14,15) -49.9084 calculate D2E/DX2 analytically ! ! D42 D(10,3,14,16) -166.6014 calculate D2E/DX2 analytically ! ! D43 D(20,3,14,4) -173.0795 calculate D2E/DX2 analytically ! ! D44 D(20,3,14,15) 65.0372 calculate D2E/DX2 analytically ! ! D45 D(20,3,14,16) -51.6559 calculate D2E/DX2 analytically ! ! D46 D(2,3,20,21) -5.6635 calculate D2E/DX2 analytically ! ! D47 D(10,3,20,21) -154.4516 calculate D2E/DX2 analytically ! ! D48 D(14,3,20,21) 109.4395 calculate D2E/DX2 analytically ! ! D49 D(8,4,5,1) 166.1607 calculate D2E/DX2 analytically ! ! D50 D(8,4,5,7) -0.0016 calculate D2E/DX2 analytically ! ! D51 D(14,4,5,1) -0.0008 calculate D2E/DX2 analytically ! ! D52 D(14,4,5,7) -166.1631 calculate D2E/DX2 analytically ! ! D53 D(5,4,14,3) 65.2523 calculate D2E/DX2 analytically ! ! D54 D(5,4,14,15) 171.678 calculate D2E/DX2 analytically ! ! D55 D(5,4,14,16) -34.433 calculate D2E/DX2 analytically ! ! D56 D(8,4,14,3) -100.8368 calculate D2E/DX2 analytically ! ! D57 D(8,4,14,15) 5.5889 calculate D2E/DX2 analytically ! ! D58 D(8,4,14,16) 159.4779 calculate D2E/DX2 analytically ! ! D59 D(1,11,13,22) 101.4965 calculate D2E/DX2 analytically ! ! D60 D(12,11,13,22) -142.7814 calculate D2E/DX2 analytically ! ! D61 D(16,11,13,22) -24.069 calculate D2E/DX2 analytically ! ! D62 D(1,11,16,14) -0.0119 calculate D2E/DX2 analytically ! ! D63 D(1,11,16,17) -123.7724 calculate D2E/DX2 analytically ! ! D64 D(1,11,16,18) 119.6875 calculate D2E/DX2 analytically ! ! D65 D(12,11,16,14) -119.7154 calculate D2E/DX2 analytically ! ! D66 D(12,11,16,17) 116.5242 calculate D2E/DX2 analytically ! ! D67 D(12,11,16,18) -0.0159 calculate D2E/DX2 analytically ! ! D68 D(13,11,16,14) 123.7443 calculate D2E/DX2 analytically ! ! D69 D(13,11,16,17) -0.0162 calculate D2E/DX2 analytically ! ! D70 D(13,11,16,18) -116.5562 calculate D2E/DX2 analytically ! ! D71 D(11,13,22,17) 26.0292 calculate D2E/DX2 analytically ! ! D72 D(11,13,22,21) -72.6475 calculate D2E/DX2 analytically ! ! D73 D(3,14,16,11) -70.0212 calculate D2E/DX2 analytically ! ! D74 D(3,14,16,17) 54.9316 calculate D2E/DX2 analytically ! ! D75 D(3,14,16,18) 169.3617 calculate D2E/DX2 analytically ! ! D76 D(4,14,16,11) 32.6228 calculate D2E/DX2 analytically ! ! D77 D(4,14,16,17) 157.5756 calculate D2E/DX2 analytically ! ! D78 D(4,14,16,18) -87.9943 calculate D2E/DX2 analytically ! ! D79 D(15,14,16,11) -172.5702 calculate D2E/DX2 analytically ! ! D80 D(15,14,16,17) -47.6174 calculate D2E/DX2 analytically ! ! D81 D(15,14,16,18) 66.8127 calculate D2E/DX2 analytically ! ! D82 D(11,16,17,22) 24.0901 calculate D2E/DX2 analytically ! ! D83 D(14,16,17,22) -101.4783 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) 142.8018 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,13) -26.0381 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) 72.6266 calculate D2E/DX2 analytically ! ! D87 D(2,19,21,20) -9.068 calculate D2E/DX2 analytically ! ! D88 D(2,19,21,22) 110.428 calculate D2E/DX2 analytically ! ! D89 D(2,19,21,23) -128.3878 calculate D2E/DX2 analytically ! ! D90 D(3,20,21,19) 9.0679 calculate D2E/DX2 analytically ! ! D91 D(3,20,21,22) -110.4281 calculate D2E/DX2 analytically ! ! D92 D(3,20,21,23) 128.3877 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,13) -27.6364 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) -90.3227 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,13) 90.3231 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) 27.6369 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,13) -148.6566 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) 148.6571 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837030 -0.438964 0.015634 2 6 0 -3.752815 -1.108485 -1.099703 3 6 0 -3.752359 -2.497705 -1.100965 4 6 0 -0.894168 -2.506409 -0.759753 5 6 0 -0.894532 -1.098655 -0.758435 6 1 0 -3.473090 -0.457642 -1.911288 7 1 0 -0.329061 -0.557287 -1.514449 8 1 0 -0.328438 -3.046067 -1.516796 9 1 0 -1.939574 0.641266 -0.077435 10 1 0 -3.472237 -3.146864 -1.913760 11 6 0 -2.283750 -1.025744 1.339158 12 1 0 -1.594615 -0.663365 2.114610 13 1 0 -3.266876 -0.621883 1.604826 14 6 0 -1.836316 -3.168019 0.013095 15 1 0 -1.938301 -4.248130 -0.081950 16 6 0 -2.283183 -2.583921 1.337758 17 1 0 -3.265948 -2.988960 1.602978 18 1 0 -1.593567 -2.947183 2.112370 19 8 0 -4.836302 -0.656218 -0.350254 20 8 0 -4.835543 -2.952062 -0.352340 21 6 0 -5.444250 -1.804877 0.232848 22 1 0 -5.276705 -1.805810 1.318667 23 1 0 -6.521006 -1.805037 0.017915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315700 0.000000 3 C 3.025507 1.389220 0.000000 4 C 2.400946 3.200253 2.878499 0.000000 5 C 1.386606 2.878601 3.200288 1.407755 0.000000 6 H 2.527858 1.077271 2.212797 3.489171 2.896364 7 H 2.151540 3.492553 3.956660 2.165176 1.088299 8 H 3.379523 3.956583 3.492399 1.088299 2.165176 9 H 1.089071 2.719284 3.766556 3.386192 2.140841 10 H 3.705291 2.212781 1.077270 2.896265 3.489197 11 C 1.515120 2.848341 3.205883 2.920400 2.516970 12 H 2.124812 3.897149 4.284926 3.485599 2.988977 13 H 2.145565 2.790591 3.328019 3.843490 3.382356 14 C 2.729057 3.025387 2.315528 1.386602 2.400934 15 H 3.811761 3.766384 2.719041 2.140846 3.386189 16 C 2.558887 3.205923 2.848382 2.516928 2.920341 17 H 3.326251 3.328320 2.790921 3.382410 3.843584 18 H 3.278222 4.284924 3.897170 2.988734 3.485287 19 O 3.029308 1.392898 2.264857 4.373937 3.987469 20 O 3.929650 2.264868 1.392899 3.987359 4.373968 21 C 3.863280 2.263097 2.263087 4.709634 4.709705 22 H 3.923968 2.942281 2.942273 4.900745 4.900802 23 H 4.879117 3.065475 3.065467 5.723460 5.723539 6 7 8 9 10 6 H 0.000000 7 H 3.170540 0.000000 8 H 4.091992 2.488780 0.000000 9 H 2.631024 2.468865 4.273634 0.000000 10 H 2.689223 4.092054 3.170365 4.480075 0.000000 11 C 3.507516 3.490464 4.007671 2.214524 4.061173 12 H 4.447341 3.844861 4.524112 2.574126 5.091267 13 H 3.525983 4.285418 4.924999 2.487424 4.335683 14 C 3.705188 3.379516 2.151543 3.811760 2.527737 15 H 4.479939 4.273643 2.468886 4.889399 2.630832 16 C 4.061187 4.007608 3.490428 3.538738 3.507581 17 H 4.335959 4.925108 4.285466 4.214451 3.526321 18 H 5.091192 4.523759 3.844629 4.218049 4.447358 19 O 2.081972 4.656217 5.233836 3.185738 3.241689 20 O 3.241717 5.233911 4.656049 4.623226 2.081967 21 C 3.209024 5.547494 5.547373 4.285165 3.209002 22 H 3.937409 5.836483 5.836389 4.367348 3.937400 23 H 3.850596 6.499631 6.499492 5.194517 3.850567 11 12 13 14 15 11 C 0.000000 12 H 1.098886 0.000000 13 H 1.095546 1.748730 0.000000 14 C 2.558903 3.278426 3.326097 0.000000 15 H 3.538736 4.218239 4.214261 1.089070 0.000000 16 C 1.558177 2.183153 2.211011 1.515122 2.214522 17 H 2.211002 2.909211 2.367077 2.145609 2.487396 18 H 2.183148 2.283819 2.909396 2.124770 2.574168 19 O 3.083210 4.072363 2.507312 3.929515 4.623011 20 O 3.617115 4.672001 3.423588 3.029116 3.185422 21 C 3.437983 4.434384 2.832447 3.863112 4.284888 22 H 3.093009 3.936558 2.350103 3.923825 4.367104 23 H 4.506364 5.474383 3.808871 4.878940 5.194214 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098887 1.748737 0.000000 19 O 3.617159 3.423859 4.672084 0.000000 20 O 3.083262 2.507641 4.072497 2.295846 0.000000 21 C 3.438034 2.832721 4.434549 1.424439 1.424431 22 H 3.093056 2.350281 3.936776 2.073840 2.073833 23 H 4.506416 3.809134 5.474567 2.072091 2.072086 21 22 23 21 C 0.000000 22 H 1.098669 0.000000 23 H 1.097998 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194129 1.364535 0.078138 2 6 0 -0.758503 0.694540 -0.971054 3 6 0 -0.758509 -0.694681 -0.970924 4 6 0 2.109589 -0.704002 -0.726617 5 6 0 2.109694 0.703752 -0.726713 6 1 0 -0.506205 1.344476 -1.792298 7 1 0 2.649422 1.244172 -1.501977 8 1 0 2.649215 -1.244608 -1.501823 9 1 0 1.088820 2.444706 -0.012501 10 1 0 -0.506247 -1.344747 -1.792075 11 6 0 0.792276 0.779231 1.416614 12 1 0 1.507365 1.142155 2.167935 13 1 0 -0.181175 1.183688 1.714989 14 6 0 1.193934 -1.364522 0.078340 15 1 0 1.088465 -2.444693 -0.012106 16 6 0 0.792325 -0.778946 1.416774 17 1 0 -0.181024 -1.183390 1.715508 18 1 0 1.507649 -1.141664 2.167973 19 8 0 -1.815872 1.147921 -0.185827 20 8 0 -1.815877 -1.147924 -0.185614 21 6 0 -2.404086 0.000051 0.418676 22 1 0 -2.199894 0.000149 1.498203 23 1 0 -3.487498 0.000037 0.240303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100629 1.0127478 0.9486873 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 650.5341586614 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 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) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.38D-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= 1.78D+02 8.74D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.94D-13 9.84D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.54D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37046 1.39833 1.42705 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27990 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999252 0.109652 -0.006325 -0.043944 0.553431 -0.018623 2 C 0.109652 4.923716 0.490222 -0.022838 -0.016886 0.381030 3 C -0.006325 0.490222 4.923715 -0.016902 -0.022831 -0.042178 4 C -0.043944 -0.022838 -0.016902 4.906259 0.509928 0.002107 5 C 0.553431 -0.016886 -0.022831 0.509928 4.906204 -0.004214 6 H -0.018623 0.381030 -0.042178 0.002107 -0.004214 0.540692 7 H -0.052126 0.000631 -0.000074 -0.051752 0.367130 0.000298 8 H 0.006077 -0.000074 0.000631 0.367131 -0.051750 0.000020 9 H 0.361913 -0.008900 0.001099 0.007379 -0.042415 -0.000379 10 H 0.001041 -0.042178 0.381033 -0.004215 0.002106 -0.000192 11 C 0.374478 -0.004116 -0.014419 -0.031232 -0.023519 0.000460 12 H -0.039431 0.002064 0.000341 0.001687 -0.005861 -0.000059 13 H -0.033820 -0.010513 0.000553 0.001074 0.003492 0.000522 14 C -0.022711 -0.006324 0.109666 0.553404 -0.043944 0.001041 15 H 0.000137 0.001100 -0.008904 -0.042416 0.007379 -0.000034 16 C -0.033026 -0.014423 -0.004125 -0.023518 -0.031229 0.000286 17 H 0.001390 0.000553 -0.010502 0.003493 0.001073 -0.000050 18 H 0.002383 0.000341 0.002065 -0.005865 0.001689 0.000003 19 O -0.010794 0.230649 -0.039177 0.000474 0.000580 -0.036732 20 O -0.000388 -0.039176 0.230646 0.000580 0.000474 0.002500 21 C 0.000260 -0.058174 -0.058176 -0.000126 -0.000126 0.005649 22 H 0.000714 0.004888 0.004888 -0.000062 -0.000062 -0.000394 23 H -0.000074 0.003982 0.003982 0.000006 0.000006 0.000081 7 8 9 10 11 12 1 C -0.052126 0.006077 0.361913 0.001041 0.374478 -0.039431 2 C 0.000631 -0.000074 -0.008900 -0.042178 -0.004116 0.002064 3 C -0.000074 0.000631 0.001099 0.381033 -0.014419 0.000341 4 C -0.051752 0.367131 0.007379 -0.004215 -0.031232 0.001687 5 C 0.367130 -0.051750 -0.042415 0.002106 -0.023519 -0.005861 6 H 0.000298 0.000020 -0.000379 -0.000192 0.000460 -0.000059 7 H 0.624219 -0.007408 -0.007995 0.000020 0.005698 -0.000050 8 H -0.007408 0.624219 -0.000145 0.000298 -0.000156 -0.000001 9 H -0.007995 -0.000145 0.613634 -0.000034 -0.051200 -0.000657 10 H 0.000020 0.000298 -0.000034 0.540700 0.000286 0.000003 11 C 0.005698 -0.000156 -0.051200 0.000286 5.060596 0.375818 12 H -0.000050 -0.000001 -0.000657 0.000003 0.375818 0.602097 13 H -0.000199 0.000017 -0.000665 -0.000050 0.352742 -0.042570 14 C 0.006077 -0.052128 0.000137 -0.018630 -0.033021 0.002385 15 H -0.000145 -0.007994 -0.000004 -0.000381 0.005215 -0.000112 16 C -0.000156 0.005698 0.005215 0.000461 0.333679 -0.034061 17 H 0.000017 -0.000199 -0.000156 0.000522 -0.027677 0.004404 18 H -0.000001 -0.000050 -0.000112 -0.000059 -0.034060 -0.012447 19 O -0.000014 0.000001 0.000523 0.002500 -0.004501 0.000029 20 O 0.000001 -0.000014 -0.000011 -0.036733 0.000320 -0.000028 21 C 0.000000 0.000000 -0.000038 0.005649 -0.000449 -0.000014 22 H 0.000000 0.000000 0.000009 -0.000394 0.000523 0.000088 23 H 0.000000 0.000000 0.000000 0.000081 0.000065 -0.000002 13 14 15 16 17 18 1 C -0.033820 -0.022711 0.000137 -0.033026 0.001390 0.002383 2 C -0.010513 -0.006324 0.001100 -0.014423 0.000553 0.000341 3 C 0.000553 0.109666 -0.008904 -0.004125 -0.010502 0.002065 4 C 0.001074 0.553404 -0.042416 -0.023518 0.003493 -0.005865 5 C 0.003492 -0.043944 0.007379 -0.031229 0.001073 0.001689 6 H 0.000522 0.001041 -0.000034 0.000286 -0.000050 0.000003 7 H -0.000199 0.006077 -0.000145 -0.000156 0.000017 -0.000001 8 H 0.000017 -0.052128 -0.007994 0.005698 -0.000199 -0.000050 9 H -0.000665 0.000137 -0.000004 0.005215 -0.000156 -0.000112 10 H -0.000050 -0.018630 -0.000381 0.000461 0.000522 -0.000059 11 C 0.352742 -0.033021 0.005215 0.333679 -0.027677 -0.034060 12 H -0.042570 0.002385 -0.000112 -0.034061 0.004404 -0.012447 13 H 0.605951 0.001388 -0.000156 -0.027675 -0.012412 0.004406 14 C 0.001388 4.999285 0.361914 0.374474 -0.033812 -0.039437 15 H -0.000156 0.361914 0.613632 -0.051199 -0.000667 -0.000656 16 C -0.027675 0.374474 -0.051199 5.060580 0.352750 0.375820 17 H -0.012412 -0.033812 -0.000667 0.352750 0.605942 -0.042567 18 H 0.004406 -0.039437 -0.000656 0.375820 -0.042567 0.602093 19 O 0.013085 -0.000389 -0.000011 0.000321 0.000123 -0.000028 20 O 0.000124 -0.010799 0.000524 -0.004494 0.013074 0.000029 21 C -0.000292 0.000260 -0.000038 -0.000448 -0.000291 -0.000014 22 H -0.001805 0.000715 0.000009 0.000521 -0.001802 0.000088 23 H 0.000259 -0.000074 0.000000 0.000066 0.000259 -0.000002 19 20 21 22 23 1 C -0.010794 -0.000388 0.000260 0.000714 -0.000074 2 C 0.230649 -0.039176 -0.058174 0.004888 0.003982 3 C -0.039177 0.230646 -0.058176 0.004888 0.003982 4 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 5 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 6 H -0.036732 0.002500 0.005649 -0.000394 0.000081 7 H -0.000014 0.000001 0.000000 0.000000 0.000000 8 H 0.000001 -0.000014 0.000000 0.000000 0.000000 9 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 10 H 0.002500 -0.036733 0.005649 -0.000394 0.000081 11 C -0.004501 0.000320 -0.000449 0.000523 0.000065 12 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 13 H 0.013085 0.000124 -0.000292 -0.001805 0.000259 14 C -0.000389 -0.010799 0.000260 0.000715 -0.000074 15 H -0.000011 0.000524 -0.000038 0.000009 0.000000 16 C 0.000321 -0.004494 -0.000448 0.000521 0.000066 17 H 0.000123 0.013074 -0.000291 -0.001802 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190561 -0.042486 0.255652 -0.050944 -0.035470 20 O -0.042486 8.190572 0.255655 -0.050945 -0.035471 21 C 0.255652 0.255655 4.669068 0.360620 0.366226 22 H -0.050944 -0.050945 0.360620 0.665541 -0.072752 23 H -0.035470 -0.035471 0.366226 -0.072752 0.618297 Mulliken charges: 1 1 C -0.149467 2 C 0.074775 3 C 0.074773 4 C -0.110653 5 C -0.110655 6 H 0.168163 7 H 0.115828 8 H 0.115826 9 H 0.122802 10 H 0.168164 11 C -0.285532 12 H 0.146375 13 H 0.146544 14 C -0.149477 15 H 0.122808 16 C -0.285518 17 H 0.146533 18 H 0.146381 19 O -0.473953 20 O -0.473955 21 C 0.199146 22 H 0.140555 23 H 0.150535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026665 2 C 0.242938 3 C 0.242938 4 C 0.005174 5 C 0.005173 11 C 0.007387 14 C -0.026669 16 C 0.007396 19 O -0.473953 20 O -0.473955 21 C 0.490236 APT charges: 1 1 C 0.123494 2 C 0.345743 3 C 0.345731 4 C -0.099224 5 C -0.099152 6 H 0.008170 7 H 0.001912 8 H 0.001912 9 H -0.027094 10 H 0.008166 11 C 0.068938 12 H -0.041896 13 H -0.021292 14 C 0.123533 15 H -0.027087 16 C 0.068948 17 H -0.021302 18 H -0.041897 19 O -0.678523 20 O -0.678477 21 C 0.788428 22 H -0.070690 23 H -0.078344 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096401 2 C 0.353913 3 C 0.353897 4 C -0.097312 5 C -0.097240 11 C 0.005751 14 C 0.096446 16 C 0.005750 19 O -0.678523 20 O -0.678477 21 C 0.639395 Electronic spatial extent (au): = 1462.8708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0618 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5924 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5894 YY= -1.7850 ZZ= 3.3744 XY= 0.0000 XZ= -2.5924 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3315 YYY= -0.0011 ZZZ= -4.5899 XYY= 4.5858 XXY= 0.0011 XXZ= 2.3235 XZZ= -4.2929 YZZ= 0.0003 YYZ= -4.6297 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3385 YYYY= -454.0207 ZZZZ= -400.8098 XXXY= -0.0009 XXXZ= -25.2462 YYYX= 0.0018 YYYZ= 0.0010 ZZZX= 1.4223 ZZZY= -0.0017 XXYY= -270.3047 XXZZ= -230.4588 YYZZ= -137.0171 XXYZ= 0.0017 YYXZ= -2.4753 ZZXY= 0.0006 N-N= 6.505341586614D+02 E-N=-2.466036826678D+03 KE= 4.958567209906D+02 Exact polarizability: 121.187 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.011 -0.003 180.117 -8.211 -0.002 127.240 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 --- -528.8225 -6.6049 -0.0004 0.0008 0.0012 1.2193 Low frequencies --- 12.4802 98.5304 123.3330 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5973779 5.1133541 9.0055113 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 -- -528.8224 98.5257 123.3295 Red. masses -- 6.9481 4.2689 2.4725 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4123 0.0098 10.1063 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.08 0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 2 6 -0.28 -0.10 -0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 3 6 -0.28 0.10 -0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 4 6 0.01 -0.06 0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 5 6 0.01 0.06 0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 6 1 0.23 0.15 0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 7 1 -0.16 -0.01 -0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 8 1 -0.16 0.01 -0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 9 1 0.16 0.06 0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 10 1 0.23 -0.15 0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 11 6 0.00 0.00 -0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 12 1 -0.11 -0.02 0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 13 1 -0.03 0.01 -0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 14 6 0.33 -0.08 0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 15 1 0.16 -0.06 0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 16 6 0.00 0.00 -0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 17 1 -0.03 -0.01 -0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 18 1 -0.11 0.02 0.10 0.07 -0.10 0.02 0.06 0.01 0.02 19 8 -0.03 0.02 0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 20 8 -0.03 -0.02 0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 0.06 23 1 -0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1401 173.0599 200.0937 Red. masses -- 4.5147 4.0363 1.8498 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4426 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 0.02 0.01 2 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 3 6 0.06 -0.07 0.09 0.02 0.00 0.09 0.01 -0.02 0.00 4 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 5 6 0.08 0.02 0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 6 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 7 1 0.16 0.05 0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 8 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 9 1 0.28 0.08 0.22 0.04 0.00 0.07 -0.03 0.01 0.02 10 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 -0.03 0.01 11 6 -0.03 -0.01 0.05 0.21 0.00 0.11 0.16 -0.01 0.05 12 1 -0.20 -0.04 0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 13 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 0.31 0.16 0.31 14 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 0.02 -0.01 15 1 -0.28 0.08 -0.22 0.04 0.00 0.07 0.03 0.01 -0.02 16 6 0.03 -0.01 -0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 17 1 0.10 -0.05 0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 18 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 19 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 20 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 21 6 0.00 0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 22 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 23 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2581 278.3714 369.6612 Red. masses -- 6.9578 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3913 0.2552 0.6306 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 0.08 0.05 -0.01 -0.10 0.12 0.01 0.04 2 6 0.12 -0.25 0.00 -0.05 0.01 0.12 0.12 0.00 0.16 3 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 0.12 0.00 0.16 4 6 -0.02 0.12 -0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 5 6 0.02 0.12 0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 6 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 0.18 -0.01 0.17 7 1 0.02 0.14 0.05 0.46 0.00 0.23 -0.15 0.02 -0.18 8 1 -0.02 0.14 -0.05 0.46 0.00 0.23 -0.15 -0.02 -0.18 9 1 0.00 0.09 0.06 0.08 -0.01 -0.12 0.20 0.03 0.08 10 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 0.18 0.01 0.17 11 6 0.04 0.08 0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 12 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 -0.32 0.00 0.15 13 1 0.05 0.10 0.06 -0.01 0.00 -0.14 -0.19 0.01 -0.28 14 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 0.12 -0.01 0.04 15 1 0.00 0.09 -0.06 0.08 0.01 -0.12 0.20 -0.03 0.08 16 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 17 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 -0.19 -0.01 -0.28 18 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 -0.32 0.00 0.15 19 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 -0.03 -0.01 -0.03 20 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 -0.03 0.01 -0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 0.04 0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 0.13 -0.01 0.00 0.07 10 11 12 A A A Frequencies -- 507.8252 539.4786 592.9157 Red. masses -- 4.7175 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5669 0.8390 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 0.02 -0.02 -0.03 0.14 0.10 0.04 -0.01 2 6 -0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 0.18 3 6 0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 4 6 0.14 0.04 0.20 0.21 -0.14 0.00 0.04 0.06 0.16 5 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.06 -0.16 6 1 -0.13 0.03 -0.12 0.10 0.05 0.11 0.24 0.04 0.23 7 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 -0.18 -0.04 -0.33 8 1 0.31 -0.03 0.37 0.45 -0.05 0.11 0.18 -0.04 0.33 9 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 -0.05 0.02 0.02 10 1 0.13 0.03 0.12 -0.10 0.05 -0.11 -0.24 0.04 -0.23 11 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 0.01 -0.06 -0.04 12 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 -0.17 -0.03 0.11 13 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 -0.05 -0.08 -0.25 14 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 -0.11 0.03 0.01 15 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 0.05 0.02 -0.02 16 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 -0.01 -0.06 0.04 17 1 0.02 -0.10 0.17 0.08 0.09 -0.12 0.05 -0.08 0.25 18 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 0.17 -0.03 -0.11 19 8 0.06 0.03 0.06 -0.01 0.01 -0.01 -0.05 -0.03 -0.06 20 8 -0.06 0.03 -0.06 0.01 0.01 0.01 0.05 -0.03 0.06 21 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 23 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6407 707.3959 745.7544 Red. masses -- 5.4318 1.2350 5.6444 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5977 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.31 -0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 2 6 0.05 -0.02 0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 3 6 0.05 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 4 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 5 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 6 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 7 1 -0.03 -0.21 0.08 0.31 0.03 0.24 0.27 0.07 0.22 8 1 -0.03 0.21 0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 9 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 10 1 0.20 0.00 0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 11 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 12 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 13 1 0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 0.04 0.07 14 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 15 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 16 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 17 1 0.09 0.04 0.04 0.00 0.02 0.02 0.03 -0.04 0.07 18 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 19 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 22 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 23 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 16 17 18 A A A Frequencies -- 782.8975 811.9929 834.9233 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7267 0.0033 19.2690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 -0.02 0.06 -0.01 0.02 -0.02 0.01 2 6 -0.01 -0.02 0.00 0.08 0.07 -0.02 0.08 0.06 -0.05 3 6 -0.01 0.02 0.00 -0.08 0.07 0.02 -0.08 0.06 0.05 4 6 -0.03 0.00 -0.03 0.10 -0.04 0.02 -0.06 0.01 0.00 5 6 -0.03 0.00 -0.03 -0.10 -0.04 -0.02 0.06 0.01 0.00 6 1 0.37 0.21 0.32 -0.18 -0.05 -0.21 -0.36 -0.21 -0.42 7 1 0.22 0.09 0.21 0.15 0.00 0.17 -0.14 -0.04 -0.18 8 1 0.22 -0.09 0.21 -0.15 0.00 -0.17 0.14 -0.04 0.18 9 1 0.06 -0.03 0.08 0.47 0.14 0.25 -0.17 -0.05 -0.10 10 1 0.36 -0.21 0.32 0.18 -0.05 0.21 0.36 -0.21 0.42 11 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.03 0.02 0.01 0.06 12 1 0.15 -0.12 -0.15 0.06 -0.03 -0.11 -0.07 -0.02 0.15 13 1 0.07 0.09 0.16 0.00 -0.04 0.10 -0.03 -0.01 -0.05 14 6 -0.02 0.05 0.00 0.02 0.06 0.01 -0.02 -0.02 -0.01 15 1 0.06 0.03 0.08 -0.47 0.14 -0.25 0.17 -0.05 0.10 16 6 -0.03 0.03 -0.02 0.03 -0.02 0.03 -0.02 0.01 -0.06 17 1 0.07 -0.09 0.16 0.00 -0.04 -0.10 0.03 -0.02 0.05 18 1 0.15 0.12 -0.15 -0.06 -0.03 0.11 0.07 -0.02 -0.15 19 8 0.01 -0.03 0.00 0.04 -0.05 -0.03 0.00 -0.01 0.01 20 8 0.01 0.03 0.00 -0.04 -0.05 0.03 0.00 -0.01 -0.01 21 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 22 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 23 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 840.1797 855.6470 875.8242 Red. masses -- 2.2465 1.4309 3.2615 Frc consts -- 0.9343 0.6172 1.4740 IR Inten -- 0.0201 0.2015 20.3572 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 2 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 3 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 4 6 0.05 -0.01 -0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 5 6 0.05 0.01 -0.05 -0.01 0.01 -0.04 0.04 0.02 0.03 6 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 7 1 0.03 -0.02 -0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 8 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.13 0.01 0.10 9 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 10 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 11 6 -0.11 0.14 0.10 0.05 0.06 0.08 0.02 0.01 -0.01 12 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 13 1 0.08 0.41 0.35 -0.13 -0.18 -0.17 0.01 0.04 -0.05 14 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 15 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 16 6 -0.11 -0.14 0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 17 1 0.08 -0.41 0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 18 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 21 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8034 948.6753 961.8720 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6125 48.4239 1.5858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 2 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 3 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 4 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 5 6 0.04 -0.04 -0.04 0.02 0.01 0.04 0.03 -0.03 0.04 6 1 0.01 0.10 0.11 -0.39 0.20 0.06 0.12 0.20 0.15 7 1 0.22 -0.24 -0.07 -0.22 0.03 -0.11 -0.25 -0.10 -0.20 8 1 -0.22 -0.24 0.07 0.22 0.03 0.11 -0.24 0.10 -0.20 9 1 -0.05 0.11 -0.25 0.05 -0.02 0.08 0.50 0.07 0.15 10 1 -0.01 0.10 -0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 11 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 12 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 13 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 14 6 0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 15 1 0.05 0.11 0.26 -0.06 -0.02 -0.08 0.50 -0.07 0.15 16 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 17 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 18 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 19 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 20 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 21 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 22 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 23 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4939 1007.0725 1012.0952 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9688 19.6725 7.3885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.02 0.02 0.03 0.04 0.05 0.09 0.04 2 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 0.02 0.02 0.01 3 6 0.01 0.01 0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 4 6 0.03 0.04 0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 5 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 6 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 7 1 0.51 0.13 0.33 0.09 0.01 0.04 0.15 0.02 0.27 8 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 9 1 -0.13 -0.11 0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.34 10 1 0.07 0.04 0.01 0.15 -0.24 -0.08 0.08 -0.01 0.05 11 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 12 1 -0.06 0.08 0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 13 1 -0.02 0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 14 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 15 1 0.13 -0.11 -0.01 -0.23 0.00 -0.02 0.49 0.00 0.33 16 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 17 1 0.02 0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 18 1 0.06 0.07 -0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 19 8 0.00 -0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 -0.17 0.02 0.01 -0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 23 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 28 29 30 A A A Frequencies -- 1022.2369 1053.6326 1071.1424 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1899 5.9463 96.9532 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 2 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 3 6 0.01 0.02 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 4 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 0.01 -0.03 0.00 5 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 0.01 0.03 0.00 6 1 -0.01 -0.13 -0.09 -0.06 0.00 0.03 0.29 -0.50 -0.16 7 1 0.03 -0.07 0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 8 1 0.03 0.07 0.21 0.00 -0.01 -0.08 -0.05 -0.08 -0.01 9 1 0.15 -0.17 -0.33 0.13 0.07 0.06 0.14 0.03 0.08 10 1 -0.01 0.13 -0.09 0.06 0.00 -0.03 0.29 0.50 -0.16 11 6 0.03 0.15 -0.06 0.17 -0.01 0.01 -0.01 -0.01 0.02 12 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 13 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 14 6 0.05 0.13 0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 15 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 16 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 17 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 -0.03 0.10 0.06 18 1 0.03 -0.17 -0.06 0.25 0.05 -0.38 0.00 -0.12 -0.05 19 8 0.01 0.00 -0.01 0.02 0.01 -0.01 0.08 0.00 -0.06 20 8 0.01 0.00 -0.01 -0.02 0.01 0.01 0.08 0.00 -0.06 21 6 -0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 0.13 22 1 -0.01 0.00 0.02 0.00 0.05 0.00 -0.09 0.00 0.11 23 1 -0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 0.11 31 32 33 A A A Frequencies -- 1095.3053 1111.4547 1158.1938 Red. masses -- 3.1549 1.7231 1.4830 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6396 0.6254 6.9891 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 2 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 3 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 4 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 5 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 6 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 7 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 8 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 9 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 10 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 11 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 12 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 13 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 14 6 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 15 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 16 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 17 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 18 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 19 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 20 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 22 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 23 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5429 1184.7826 1206.1938 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0213 0.0018 208.2253 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.04 -0.04 -0.05 -0.01 0.01 0.00 2 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 3 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 4 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 0.00 -0.01 0.00 5 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 0.01 0.00 6 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 -0.31 0.31 0.18 7 1 -0.17 0.38 0.15 -0.16 0.36 0.15 -0.10 0.23 0.09 8 1 -0.17 -0.38 0.15 0.16 0.36 -0.15 -0.10 -0.23 0.09 9 1 0.18 -0.02 -0.37 0.29 -0.05 -0.46 0.10 0.00 -0.18 10 1 0.00 0.03 -0.05 0.00 0.00 0.01 -0.31 -0.31 0.18 11 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 12 1 0.02 0.03 -0.05 -0.01 -0.10 0.05 -0.07 -0.27 0.20 13 1 -0.06 -0.28 0.19 -0.01 -0.06 0.04 0.02 0.01 -0.02 14 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.00 15 1 0.18 0.02 -0.37 -0.29 -0.05 0.46 0.10 0.00 -0.18 16 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 17 1 -0.06 0.28 0.19 0.01 -0.06 -0.04 0.02 -0.01 -0.02 18 1 0.02 -0.03 -0.05 0.01 -0.10 -0.05 -0.07 0.27 0.20 19 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 20 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 21 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 -0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.03 23 1 0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 0.09 37 38 39 A A A Frequencies -- 1208.1245 1236.3038 1298.8964 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0165 22.2959 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 2 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 3 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 6 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 7 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 8 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 9 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 10 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 11 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 12 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 13 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 14 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 15 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 16 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 17 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 18 1 0.00 0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 19 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 20 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2824 1318.7106 1371.3557 Red. masses -- 1.2656 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.02 0.10 -0.02 0.01 0.03 2 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 3 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.05 0.05 -0.05 0.02 0.04 -0.02 5 6 0.00 0.00 0.00 0.05 -0.05 -0.05 -0.02 0.04 0.02 6 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 0.11 -0.24 -0.09 8 1 0.01 0.01 0.00 0.09 0.14 -0.09 -0.11 -0.24 0.09 9 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.17 0.01 -0.28 10 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.01 0.12 -0.08 -0.02 -0.08 0.06 12 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 0.08 0.24 -0.18 13 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 0.06 0.36 -0.27 14 6 0.00 0.00 0.00 -0.05 0.02 0.10 0.02 0.01 -0.03 15 1 0.00 0.00 0.00 0.02 0.02 0.02 -0.17 0.01 0.28 16 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 0.02 -0.08 -0.06 17 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 -0.06 0.36 0.27 18 1 -0.01 0.05 0.03 -0.07 0.23 0.17 -0.08 0.24 0.18 19 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 0.03 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 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1403.4385 1453.8211 1464.5496 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1956 1.6844 IR Inten -- 2.7746 81.0478 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.07 0.21 0.01 -0.04 0.03 0.03 3 6 0.00 0.00 0.00 -0.07 -0.21 0.01 0.04 0.03 -0.03 4 6 -0.01 -0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 5 6 0.01 -0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 6 1 0.01 0.00 0.01 0.39 -0.15 -0.17 0.10 -0.14 -0.05 7 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 0.01 0.01 8 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 0.01 -0.01 9 1 -0.21 0.05 0.30 0.04 0.03 -0.27 -0.01 0.00 0.00 10 1 -0.01 0.00 -0.01 0.39 0.15 -0.17 -0.10 -0.14 0.05 11 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 12 1 0.07 0.16 -0.11 0.02 0.24 -0.17 -0.02 0.02 0.01 13 1 0.01 0.24 -0.16 0.07 0.20 -0.11 0.02 0.05 0.00 14 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 15 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 0.01 0.00 0.00 16 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 17 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 -0.02 0.05 0.00 18 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 0.02 0.02 -0.01 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 -0.70 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1482.8109 1521.1460 1540.2823 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8110 IR Inten -- 17.0285 1.3329 6.2112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 2 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 3 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 4 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 5 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 6 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 7 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 8 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 9 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 10 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 11 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 12 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 13 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 14 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 15 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 16 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 17 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 18 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1559.5845 1583.0484 1601.7095 Red. masses -- 2.9908 1.0960 3.6474 Frc consts -- 4.2861 1.6183 5.5132 IR Inten -- 8.0777 7.1245 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.06 0.00 0.00 0.00 -0.14 0.08 0.17 2 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 0.16 5 6 0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 -0.16 6 1 -0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 0.01 7 1 -0.15 0.21 0.10 0.00 0.00 0.00 -0.09 0.45 0.04 8 1 -0.15 -0.21 0.10 0.00 0.00 0.00 0.09 0.45 -0.04 9 1 -0.06 0.09 0.02 0.00 0.00 0.00 0.14 0.10 -0.25 10 1 -0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 11 6 -0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 12 1 0.28 -0.09 -0.22 -0.04 0.03 0.03 0.11 -0.07 -0.09 13 1 -0.14 -0.07 -0.37 0.03 0.04 0.03 -0.04 -0.01 -0.23 14 6 -0.05 -0.08 0.06 0.00 0.00 0.00 0.14 0.08 -0.17 15 1 -0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 0.10 0.25 16 6 -0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 0.03 17 1 -0.14 0.07 -0.37 0.03 -0.04 0.03 0.04 -0.01 0.23 18 1 0.28 0.08 -0.22 -0.04 -0.03 0.03 -0.11 -0.06 0.09 19 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 -0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 23 1 0.00 0.00 0.04 -0.09 0.00 0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4183 3020.9053 3036.3414 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5766 106.6476 72.4733 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 6 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 -0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 12 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 13 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 17 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 18 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 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 0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 23 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2102 3069.1171 3087.3853 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5184 7.6582 35.9197 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.06 0.02 0.00 12 1 0.00 0.00 0.00 0.07 0.04 0.08 0.12 0.07 0.14 13 1 -0.06 0.02 0.02 0.62 -0.25 -0.18 0.60 -0.24 -0.18 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 16 6 0.00 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 0.00 17 1 -0.06 -0.02 0.02 -0.62 -0.25 0.18 0.60 0.24 -0.18 18 1 0.00 0.00 0.00 -0.07 0.04 -0.08 0.12 -0.07 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 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 23 1 -0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 58 59 60 A A A Frequencies -- 3153.4892 3159.2503 3171.8836 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9203 5.7971 49.5595 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 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 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 5 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 8 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 9 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 13 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 14 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 15 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 18 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 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 -- 3185.8078 3290.9040 3307.6427 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0986 IR Inten -- 30.7687 0.0858 1.5881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 3 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 7 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.30 0.02 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 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 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 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 944.859581782.024341902.35623 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00002 Z 0.01599 -0.00002 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.5 (Joules/Mol) 121.69920 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.44 194.44 248.99 287.89 (Kelvin) 351.43 400.51 531.86 730.65 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.27 1208.83 1231.08 1260.11 1330.58 1364.93 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.22 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.39 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.559 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429298D-73 -73.367241 -168.934316 Total V=0 0.689903D+16 15.838788 36.470157 Vib (Bot) 0.908964D-87 -87.041453 -200.420353 Vib (Bot) 1 0.208358D+01 0.318810 0.734086 Vib (Bot) 2 0.165571D+01 0.218984 0.504230 Vib (Bot) 3 0.150657D+01 0.177989 0.409834 Vib (Bot) 4 0.116331D+01 0.065697 0.151273 Vib (Bot) 5 0.996474D+00 -0.001534 -0.003532 Vib (Bot) 6 0.801192D+00 -0.096263 -0.221655 Vib (Bot) 7 0.691259D+00 -0.160359 -0.369241 Vib (Bot) 8 0.492616D+00 -0.307491 -0.708024 Vib (Bot) 9 0.321387D+00 -0.492972 -1.135111 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224766 Vib (Bot) 11 0.253673D+00 -0.595726 -1.371709 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146075D+03 2.164576 4.984120 Vib (V=0) 1 0.264273D+01 0.422053 0.971813 Vib (V=0) 2 0.222956D+01 0.348219 0.801804 Vib (V=0) 3 0.208737D+01 0.319600 0.735906 Vib (V=0) 4 0.176622D+01 0.247044 0.568839 Vib (V=0) 5 0.161488D+01 0.208141 0.479261 Vib (V=0) 6 0.144441D+01 0.159690 0.367700 Vib (V=0) 7 0.135313D+01 0.131341 0.302424 Vib (V=0) 8 0.120191D+01 0.079870 0.183908 Vib (V=0) 9 0.109438D+01 0.039169 0.090189 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640668D+06 5.806633 13.370266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002308 -0.000003982 -0.000001347 2 6 -0.000001245 0.000002142 -0.000001502 3 6 0.000007266 -0.000002936 0.000000496 4 6 0.000003065 0.000000271 -0.000000593 5 6 -0.000003197 0.000001620 0.000004394 6 1 0.000001201 -0.000000449 0.000000856 7 1 -0.000000856 -0.000000115 -0.000000768 8 1 -0.000000630 0.000000309 -0.000000389 9 1 -0.000001047 -0.000000270 -0.000001749 10 1 0.000000612 -0.000000562 -0.000000504 11 6 -0.000000027 0.000001096 -0.000000589 12 1 0.000000940 0.000000539 0.000000019 13 1 -0.000000590 0.000000995 0.000001955 14 6 -0.000003579 0.000000189 0.000000393 15 1 0.000001118 -0.000000107 -0.000001396 16 6 0.000000385 -0.000000019 0.000003463 17 1 0.000000216 -0.000001144 -0.000001900 18 1 -0.000001047 -0.000000344 0.000001165 19 8 -0.000001239 0.000002288 0.000001643 20 8 -0.000002493 -0.000001402 -0.000000898 21 6 -0.000001954 0.000000974 -0.000000659 22 1 0.000000393 0.000000405 -0.000001893 23 1 0.000000400 0.000000502 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007266 RMS 0.000001771 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004193 RMS 0.000000759 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32286 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R9 R1 D31 D30 D47 1 0.56541 0.56535 0.16959 -0.16958 -0.14496 D36 D25 D29 R5 D55 1 0.14494 0.11839 -0.11837 -0.11436 0.11054 Angle between quadratic step and forces= 74.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007410 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37604 0.00000 0.00000 -0.00014 -0.00014 4.37590 R2 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R4 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R5 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R8 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R9 4.37571 0.00000 0.00000 0.00018 0.00018 4.37589 R10 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R11 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R12 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R13 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R14 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R15 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R17 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R18 4.44105 0.00000 0.00000 0.00011 0.00011 4.44116 R19 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R20 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44139 0.00000 0.00000 -0.00023 -0.00023 4.44116 R24 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 1.72734 0.00000 0.00000 0.00000 0.00000 1.72733 A2 1.73931 0.00000 0.00000 -0.00007 -0.00007 1.73924 A3 1.63568 0.00000 0.00000 0.00010 0.00010 1.63578 A4 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A5 2.09880 0.00000 0.00000 -0.00002 -0.00002 2.09878 A6 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A7 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A8 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A9 1.86555 0.00000 0.00000 0.00002 0.00002 1.86557 A10 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A11 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A12 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A13 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A14 1.86431 0.00000 0.00000 -0.00002 -0.00002 1.86430 A15 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A16 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A17 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A18 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A19 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A20 2.06741 0.00000 0.00000 0.00001 0.00001 2.06741 A21 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A22 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A23 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A24 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A25 1.87950 0.00000 0.00000 -0.00003 -0.00003 1.87947 A26 1.91097 0.00000 0.00000 0.00003 0.00003 1.91100 A27 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A28 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A29 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A30 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A31 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 A32 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A33 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A34 1.63583 0.00000 0.00000 -0.00005 -0.00005 1.63579 A35 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08081 A36 2.09874 0.00000 0.00000 0.00003 0.00003 2.09878 A37 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A38 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A39 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A40 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A41 1.91103 0.00000 0.00000 -0.00003 -0.00003 1.91100 A42 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A43 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A44 2.15563 0.00000 0.00000 0.00005 0.00005 2.15568 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05550 0.00000 0.00000 0.00003 0.00003 1.05553 A54 1.82382 0.00000 0.00000 0.00017 0.00017 1.82398 A55 1.82394 0.00000 0.00000 0.00004 0.00004 1.82398 D1 0.98647 0.00000 0.00000 0.00004 0.00004 0.98652 D2 -1.25627 0.00000 0.00000 0.00005 0.00005 -1.25622 D3 3.02074 0.00000 0.00000 0.00007 0.00007 3.02080 D4 3.11374 0.00000 0.00000 0.00002 0.00002 3.11376 D5 0.87099 0.00000 0.00000 0.00003 0.00003 0.87102 D6 -1.13519 0.00000 0.00000 0.00004 0.00004 -1.13514 D7 -1.13278 0.00000 0.00000 0.00004 0.00004 -1.13274 D8 2.90766 0.00000 0.00000 0.00005 0.00005 2.90771 D9 0.90148 0.00000 0.00000 0.00007 0.00007 0.90154 D10 -1.13876 0.00000 0.00000 -0.00008 -0.00008 -1.13883 D11 1.76006 0.00000 0.00000 -0.00013 -0.00013 1.75993 D12 -2.99631 0.00000 0.00000 0.00001 0.00001 -2.99630 D13 -0.09749 0.00000 0.00000 -0.00004 -0.00004 -0.09753 D14 0.60089 0.00000 0.00000 0.00004 0.00004 0.60092 D15 -2.78348 0.00000 0.00000 -0.00002 -0.00002 -2.78350 D16 -2.95569 0.00000 0.00000 -0.00013 -0.00013 -2.95582 D17 -0.95851 0.00000 0.00000 -0.00013 -0.00013 -0.95864 D18 1.22229 0.00000 0.00000 -0.00010 -0.00010 1.22219 D19 1.53616 0.00000 0.00000 -0.00018 -0.00018 1.53598 D20 -2.74985 0.00000 0.00000 -0.00018 -0.00018 -2.75003 D21 -0.56905 0.00000 0.00000 -0.00016 -0.00016 -0.56921 D22 -1.16584 0.00000 0.00000 -0.00016 -0.00016 -1.16600 D23 0.83133 0.00000 0.00000 -0.00016 -0.00016 0.83118 D24 3.01214 0.00000 0.00000 -0.00013 -0.00013 3.01200 D25 -1.76584 0.00000 0.00000 0.00006 0.00006 -1.76578 D26 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D27 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D28 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D29 1.76582 0.00000 0.00000 -0.00004 -0.00004 1.76578 D30 -2.50767 0.00000 0.00000 0.00002 0.00002 -2.50765 D31 2.50762 0.00000 0.00000 0.00002 0.00002 2.50764 D32 -2.00970 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -1.91005 0.00000 0.00000 0.00005 0.00005 -1.91001 D35 0.09885 0.00000 0.00000 0.00008 0.00008 0.09892 D36 2.69574 0.00000 0.00000 0.00006 0.00006 2.69580 D37 -0.98653 0.00000 0.00000 0.00001 0.00001 -0.98652 D38 -3.11380 0.00000 0.00000 0.00004 0.00004 -3.11376 D39 1.13271 0.00000 0.00000 0.00003 0.00003 1.13274 D40 1.25620 0.00000 0.00000 0.00001 0.00001 1.25621 D41 -0.87107 0.00000 0.00000 0.00004 0.00004 -0.87103 D42 -2.90774 0.00000 0.00000 0.00003 0.00003 -2.90771 D43 -3.02081 0.00000 0.00000 0.00000 0.00000 -3.02080 D44 1.13511 0.00000 0.00000 0.00003 0.00003 1.13514 D45 -0.90156 0.00000 0.00000 0.00002 0.00002 -0.90154 D46 -0.09885 0.00000 0.00000 -0.00008 -0.00008 -0.09893 D47 -2.69569 0.00000 0.00000 -0.00011 -0.00011 -2.69580 D48 1.91008 0.00000 0.00000 -0.00007 -0.00007 1.91001 D49 2.90005 0.00000 0.00000 -0.00003 -0.00003 2.90002 D50 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D51 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D52 -2.90009 0.00000 0.00000 0.00007 0.00007 -2.90002 D53 1.13887 0.00000 0.00000 -0.00003 -0.00003 1.13883 D54 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D55 -0.60097 0.00000 0.00000 0.00004 0.00004 -0.60093 D56 -1.75993 0.00000 0.00000 0.00001 0.00001 -1.75993 D57 0.09754 0.00000 0.00000 -0.00001 -0.00001 0.09754 D58 2.78341 0.00000 0.00000 0.00008 0.00008 2.78350 D59 1.77145 0.00000 0.00000 -0.00021 -0.00021 1.77124 D60 -2.49201 0.00000 0.00000 -0.00023 -0.00023 -2.49223 D61 -0.42008 0.00000 0.00000 -0.00023 -0.00023 -0.42031 D62 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D63 -2.16024 0.00000 0.00000 0.00024 0.00024 -2.15999 D64 2.08894 0.00000 0.00000 0.00024 0.00024 2.08918 D65 -2.08943 0.00000 0.00000 0.00024 0.00024 -2.08919 D66 2.03373 0.00000 0.00000 0.00028 0.00028 2.03401 D67 -0.00028 0.00000 0.00000 0.00027 0.00027 0.00000 D68 2.15975 0.00000 0.00000 0.00024 0.00024 2.15999 D69 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D70 -2.03429 0.00000 0.00000 0.00027 0.00027 -2.03402 D71 0.45429 0.00000 0.00000 0.00013 0.00013 0.45443 D72 -1.26794 0.00000 0.00000 0.00017 0.00017 -1.26777 D73 -1.22210 0.00000 0.00000 -0.00009 -0.00009 -1.22219 D74 0.95874 0.00000 0.00000 -0.00010 -0.00010 0.95864 D75 2.95592 0.00000 0.00000 -0.00010 -0.00010 2.95582 D76 0.56938 0.00000 0.00000 -0.00016 -0.00016 0.56921 D77 2.75021 0.00000 0.00000 -0.00018 -0.00018 2.75004 D78 -1.53579 0.00000 0.00000 -0.00018 -0.00018 -1.53597 D79 -3.01192 0.00000 0.00000 -0.00008 -0.00008 -3.01200 D80 -0.83108 0.00000 0.00000 -0.00009 -0.00009 -0.83118 D81 1.16610 0.00000 0.00000 -0.00010 -0.00010 1.16600 D82 0.42045 0.00000 0.00000 -0.00013 -0.00013 0.42032 D83 -1.77113 0.00000 0.00000 -0.00011 -0.00011 -1.77124 D84 2.49236 0.00000 0.00000 -0.00012 -0.00012 2.49224 D85 -0.45445 0.00000 0.00000 0.00002 0.00002 -0.45443 D86 1.26757 0.00000 0.00000 0.00019 0.00019 1.26777 D87 -0.15827 0.00000 0.00000 -0.00012 -0.00012 -0.15839 D88 1.92733 0.00000 0.00000 -0.00013 -0.00013 1.92720 D89 -2.24079 0.00000 0.00000 -0.00013 -0.00013 -2.24092 D90 0.15826 0.00000 0.00000 0.00013 0.00013 0.15839 D91 -1.92733 0.00000 0.00000 0.00013 0.00013 -1.92720 D92 2.24079 0.00000 0.00000 0.00013 0.00013 2.24092 D93 -0.48235 0.00000 0.00000 0.00003 0.00003 -0.48232 D94 -1.57643 0.00000 0.00000 -0.00003 -0.00003 -1.57646 D95 1.57644 0.00000 0.00000 0.00002 0.00002 1.57646 D96 0.48235 0.00000 0.00000 -0.00004 -0.00004 0.48232 D97 -2.59455 0.00000 0.00000 0.00003 0.00003 -2.59452 D98 2.59456 0.00000 0.00000 -0.00004 -0.00004 2.59452 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.710992D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3157 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,19) 1.3929 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0773 -DE/DX = 0.0 ! ! R9 R(3,14) 2.3155 -DE/DX = 0.0 ! ! R10 R(3,20) 1.3929 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4078 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R13 R(4,14) 1.3866 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0883 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(11,16) 1.5582 -DE/DX = 0.0 ! ! R18 R(13,22) 2.3501 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0891 -DE/DX = 0.0 ! ! R20 R(14,16) 1.5151 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3503 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,5) 98.9692 -DE/DX = 0.0 ! ! A2 A(2,1,9) 99.6553 -DE/DX = 0.0 ! ! A3 A(2,1,11) 93.7177 -DE/DX = 0.0 ! ! A4 A(5,1,9) 119.2218 -DE/DX = 0.0 ! ! A5 A(5,1,11) 120.2523 -DE/DX = 0.0 ! ! A6 A(9,1,11) 115.5328 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.8154 -DE/DX = 0.0 ! ! A8 A(1,2,6) 88.4735 -DE/DX = 0.0 ! ! A9 A(1,2,19) 106.8882 -DE/DX = 0.0 ! ! A10 A(3,2,6) 127.113 -DE/DX = 0.0 ! ! A11 A(3,2,19) 108.9922 -DE/DX = 0.0 ! ! A12 A(6,2,19) 114.2781 -DE/DX = 0.0 ! ! A13 A(2,3,10) 127.1114 -DE/DX = 0.0 ! ! A14 A(2,3,14) 106.8173 -DE/DX = 0.0 ! ! A15 A(2,3,20) 108.9929 -DE/DX = 0.0 ! ! A16 A(10,3,14) 88.4755 -DE/DX = 0.0 ! ! A17 A(10,3,20) 114.2776 -DE/DX = 0.0 ! ! A18 A(14,3,20) 106.8861 -DE/DX = 0.0 ! ! A19 A(5,4,8) 119.7791 -DE/DX = 0.0 ! ! A20 A(5,4,14) 118.4536 -DE/DX = 0.0 ! ! A21 A(8,4,14) 120.2862 -DE/DX = 0.0 ! ! A22 A(1,5,4) 118.4543 -DE/DX = 0.0 ! ! A23 A(1,5,7) 120.2856 -DE/DX = 0.0 ! ! A24 A(4,5,7) 119.7792 -DE/DX = 0.0 ! ! A25 A(1,11,12) 107.6872 -DE/DX = 0.0 ! ! A26 A(1,11,13) 109.4905 -DE/DX = 0.0 ! ! A27 A(1,11,16) 112.7301 -DE/DX = 0.0 ! ! A28 A(12,11,13) 105.6689 -DE/DX = 0.0 ! ! A29 A(12,11,16) 109.2794 -DE/DX = 0.0 ! ! A30 A(13,11,16) 111.6653 -DE/DX = 0.0 ! ! A31 A(11,13,22) 123.5189 -DE/DX = 0.0 ! ! A32 A(3,14,4) 98.9719 -DE/DX = 0.0 ! ! A33 A(3,14,15) 99.65 -DE/DX = 0.0 ! ! A34 A(3,14,16) 93.7263 -DE/DX = 0.0 ! ! A35 A(4,14,15) 119.2226 -DE/DX = 0.0 ! ! A36 A(4,14,16) 120.249 -DE/DX = 0.0 ! ! A37 A(15,14,16) 115.5325 -DE/DX = 0.0 ! ! A38 A(11,16,14) 112.731 -DE/DX = 0.0 ! ! A39 A(11,16,17) 111.6644 -DE/DX = 0.0 ! ! A40 A(11,16,18) 109.279 -DE/DX = 0.0 ! ! A41 A(14,16,17) 109.4937 -DE/DX = 0.0 ! ! A42 A(14,16,18) 107.6838 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6694 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.5086 -DE/DX = 0.0 ! ! A45 A(2,19,21) 106.8827 -DE/DX = 0.0 ! ! A46 A(3,20,21) 106.8824 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8871 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7872 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.887 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7873 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0602 -DE/DX = 0.0 ! ! A53 A(13,22,17) 60.4759 -DE/DX = 0.0 ! ! A54 A(13,22,21) 104.497 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.5041 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 56.5208 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -71.979 -DE/DX = 0.0 ! ! D3 D(5,1,2,19) 173.0754 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 178.404 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 49.9042 -DE/DX = 0.0 ! ! D6 D(9,1,2,19) -65.0415 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -64.9038 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) 166.5965 -DE/DX = 0.0 ! ! D9 D(11,1,2,19) 51.6508 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -65.2459 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 100.8441 -DE/DX = 0.0 ! ! D12 D(9,1,5,4) -171.6759 -DE/DX = 0.0 ! ! D13 D(9,1,5,7) -5.586 -DE/DX = 0.0 ! ! D14 D(11,1,5,4) 34.4283 -DE/DX = 0.0 ! ! D15 D(11,1,5,7) -159.4817 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) -169.3485 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -54.9187 -DE/DX = 0.0 ! ! D18 D(2,1,11,16) 70.0321 -DE/DX = 0.0 ! ! D19 D(5,1,11,12) 88.0154 -DE/DX = 0.0 ! ! D20 D(5,1,11,13) -157.5549 -DE/DX = 0.0 ! ! D21 D(5,1,11,16) -32.604 -DE/DX = 0.0 ! ! D22 D(9,1,11,12) -66.7978 -DE/DX = 0.0 ! ! D23 D(9,1,11,13) 47.6319 -DE/DX = 0.0 ! ! D24 D(9,1,11,16) 172.5828 -DE/DX = 0.0 ! ! D25 D(1,2,3,10) -101.1753 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) 0.001 -DE/DX = 0.0 ! ! D27 D(1,2,3,20) 115.1485 -DE/DX = 0.0 ! ! D28 D(6,2,3,10) -0.0025 -DE/DX = 0.0 ! ! D29 D(6,2,3,14) 101.1739 -DE/DX = 0.0 ! ! D30 D(6,2,3,20) -143.6787 -DE/DX = 0.0 ! ! D31 D(19,2,3,10) 143.6761 -DE/DX = 0.0 ! ! D32 D(19,2,3,14) -115.1476 -DE/DX = 0.0 ! ! D33 D(19,2,3,20) -0.0001 -DE/DX = 0.0 ! ! D34 D(1,2,19,21) -109.4379 -DE/DX = 0.0 ! ! D35 D(3,2,19,21) 5.6636 -DE/DX = 0.0 ! ! D36 D(6,2,19,21) 154.4544 -DE/DX = 0.0 ! ! D37 D(2,3,14,4) -56.5242 -DE/DX = 0.0 ! ! D38 D(2,3,14,15) -178.4075 -DE/DX = 0.0 ! ! D39 D(2,3,14,16) 64.8995 -DE/DX = 0.0 ! ! D40 D(10,3,14,4) 71.975 -DE/DX = 0.0 ! ! D41 D(10,3,14,15) -49.9084 -DE/DX = 0.0 ! ! D42 D(10,3,14,16) -166.6014 -DE/DX = 0.0 ! ! D43 D(20,3,14,4) -173.0795 -DE/DX = 0.0 ! ! D44 D(20,3,14,15) 65.0372 -DE/DX = 0.0 ! ! D45 D(20,3,14,16) -51.6559 -DE/DX = 0.0 ! ! D46 D(2,3,20,21) -5.6635 -DE/DX = 0.0 ! ! D47 D(10,3,20,21) -154.4516 -DE/DX = 0.0 ! ! D48 D(14,3,20,21) 109.4395 -DE/DX = 0.0 ! ! D49 D(8,4,5,1) 166.1607 -DE/DX = 0.0 ! ! D50 D(8,4,5,7) -0.0016 -DE/DX = 0.0 ! ! D51 D(14,4,5,1) -0.0008 -DE/DX = 0.0 ! ! D52 D(14,4,5,7) -166.1631 -DE/DX = 0.0 ! ! D53 D(5,4,14,3) 65.2523 -DE/DX = 0.0 ! ! D54 D(5,4,14,15) 171.678 -DE/DX = 0.0 ! ! D55 D(5,4,14,16) -34.433 -DE/DX = 0.0 ! ! D56 D(8,4,14,3) -100.8368 -DE/DX = 0.0 ! ! D57 D(8,4,14,15) 5.5889 -DE/DX = 0.0 ! ! D58 D(8,4,14,16) 159.4779 -DE/DX = 0.0 ! ! D59 D(1,11,13,22) 101.4965 -DE/DX = 0.0 ! ! D60 D(12,11,13,22) -142.7814 -DE/DX = 0.0 ! ! D61 D(16,11,13,22) -24.069 -DE/DX = 0.0 ! ! D62 D(1,11,16,14) -0.0119 -DE/DX = 0.0 ! ! D63 D(1,11,16,17) -123.7724 -DE/DX = 0.0 ! ! D64 D(1,11,16,18) 119.6875 -DE/DX = 0.0 ! ! D65 D(12,11,16,14) -119.7154 -DE/DX = 0.0 ! ! D66 D(12,11,16,17) 116.5242 -DE/DX = 0.0 ! ! D67 D(12,11,16,18) -0.0159 -DE/DX = 0.0 ! ! D68 D(13,11,16,14) 123.7443 -DE/DX = 0.0 ! ! D69 D(13,11,16,17) -0.0162 -DE/DX = 0.0 ! ! D70 D(13,11,16,18) -116.5562 -DE/DX = 0.0 ! ! D71 D(11,13,22,17) 26.0292 -DE/DX = 0.0 ! ! D72 D(11,13,22,21) -72.6475 -DE/DX = 0.0 ! ! D73 D(3,14,16,11) -70.0212 -DE/DX = 0.0 ! ! D74 D(3,14,16,17) 54.9316 -DE/DX = 0.0 ! ! D75 D(3,14,16,18) 169.3617 -DE/DX = 0.0 ! ! D76 D(4,14,16,11) 32.6228 -DE/DX = 0.0 ! ! D77 D(4,14,16,17) 157.5756 -DE/DX = 0.0 ! ! D78 D(4,14,16,18) -87.9943 -DE/DX = 0.0 ! ! D79 D(15,14,16,11) -172.5702 -DE/DX = 0.0 ! ! D80 D(15,14,16,17) -47.6174 -DE/DX = 0.0 ! ! D81 D(15,14,16,18) 66.8127 -DE/DX = 0.0 ! ! D82 D(11,16,17,22) 24.0901 -DE/DX = 0.0 ! ! D83 D(14,16,17,22) -101.4783 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) 142.8018 -DE/DX = 0.0 ! ! D85 D(16,17,22,13) -26.0381 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) 72.6266 -DE/DX = 0.0 ! ! D87 D(2,19,21,20) -9.068 -DE/DX = 0.0 ! ! D88 D(2,19,21,22) 110.428 -DE/DX = 0.0 ! ! D89 D(2,19,21,23) -128.3878 -DE/DX = 0.0 ! ! D90 D(3,20,21,19) 9.0679 -DE/DX = 0.0 ! ! D91 D(3,20,21,22) -110.4281 -DE/DX = 0.0 ! ! D92 D(3,20,21,23) 128.3877 -DE/DX = 0.0 ! ! D93 D(19,21,22,13) -27.6364 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) -90.3227 -DE/DX = 0.0 ! ! D95 D(20,21,22,13) 90.3231 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) 27.6369 -DE/DX = 0.0 ! ! D97 D(23,21,22,13) -148.6566 -DE/DX = 0.0 ! ! 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00000020\\\@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 31 minutes 45.2 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 30 13:04:52 2017.