Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023714/Gau-29487.inp" -scrdir="/home/scan-user-1/run/10023714/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29488. 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 8-Dec-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3177568.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcall,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 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; 4/5=5,16=3,69=1/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02358 -0.70283 -0.70263 C -2.0233 0.7035 -0.70238 C -1.09376 1.3548 0.10122 C -0.70301 0.77016 1.43459 C -0.70321 -0.77081 1.43428 C -1.09444 -1.35481 0.1008 H -2.61835 -1.24768 -1.42884 H -2.61789 1.24887 -1.42834 H -0.93422 2.42865 0.0086 H 0.28839 1.15984 1.74162 H 0.28817 -1.16086 1.7409 H -0.93507 -2.42862 0.0076 H -1.42185 -1.14264 2.19434 H -1.42176 1.14187 2.1946 C 0.62819 -0.70017 -0.99647 C 0.62819 0.70067 -0.99601 C 2.36131 -0.00026 0.35907 H 0.36778 -1.41613 -1.75264 H 0.36823 1.41698 -1.75205 H 3.40325 -0.00024 0.01211 H 2.21839 -0.0006 1.4473 O 1.6972 -1.16508 -0.1991 O 1.69738 1.16497 -0.1984 Add virtual bond connecting atoms C15 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H21 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H21 and H11 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.144 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1086 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1101 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.1448 calculate D2E/DX2 analytically ! ! R17 R(10,21) 2.2712 calculate D2E/DX2 analytically ! ! R18 R(11,21) 2.2712 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4008 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0734 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4123 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0976 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4524 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9436 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1478 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1541 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9411 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1494 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1546 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1817 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6849 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 95.6365 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8015 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 97.2474 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 98.0239 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8069 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.9049 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.9308 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.5899 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.5657 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.7655 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8073 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.5894 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.5657 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.9047 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.9315 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.765 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1886 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6881 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 95.6215 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8048 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 97.2309 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 98.023 calculate D2E/DX2 analytically ! ! A31 A(4,10,21) 122.9878 calculate D2E/DX2 analytically ! ! A32 A(5,11,21) 122.9921 calculate D2E/DX2 analytically ! ! A33 A(6,15,16) 107.7617 calculate D2E/DX2 analytically ! ! A34 A(6,15,18) 87.8203 calculate D2E/DX2 analytically ! ! A35 A(6,15,22) 102.6276 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 131.8532 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 109.2074 calculate D2E/DX2 analytically ! ! A38 A(18,15,22) 111.2103 calculate D2E/DX2 analytically ! ! A39 A(3,16,15) 107.7738 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 87.8425 calculate D2E/DX2 analytically ! ! A41 A(3,16,23) 102.6314 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 131.8415 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 109.2025 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 111.2047 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 115.8996 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 108.2055 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 108.2062 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 108.7391 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 108.7412 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 106.6728 calculate D2E/DX2 analytically ! ! A51 A(10,21,11) 61.4482 calculate D2E/DX2 analytically ! ! A52 A(10,21,17) 103.8267 calculate D2E/DX2 analytically ! ! A53 A(11,21,17) 103.8272 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 107.402 calculate D2E/DX2 analytically ! ! A55 A(16,23,17) 107.4022 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0066 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.1702 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.16 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0036 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.2915 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.2521 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) -66.455 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -154.6459 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.8105 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) 103.6076 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.3079 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.2726 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 66.4657 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 154.6324 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.7871 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -103.594 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.6396 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.5575 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -87.5522 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.5688 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.6509 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 69.2393 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -67.2253 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 56.6926 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 171.5828 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) -58.2624 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 75.2831 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -173.4636 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) 63.1911 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -163.2635 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -52.0101 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,15) 179.612 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -46.8426 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) 64.4107 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0144 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 123.5247 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.2737 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.5538 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0148 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.1869 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.2437 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.2172 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0156 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,21) -98.6376 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,21) 26.5612 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,21) 145.1019 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.6144 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 169.5593 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,15) 67.2243 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -157.5318 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 45.6419 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,15) -56.693 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 87.5782 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -69.2482 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,15) -171.5831 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,21) -26.5383 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,21) 98.6605 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,21) -145.0785 calculate D2E/DX2 analytically ! ! D59 D(1,6,15,16) 58.2636 calculate D2E/DX2 analytically ! ! D60 D(1,6,15,18) -75.2823 calculate D2E/DX2 analytically ! ! D61 D(1,6,15,22) 173.4638 calculate D2E/DX2 analytically ! ! D62 D(5,6,15,16) -63.1906 calculate D2E/DX2 analytically ! ! D63 D(5,6,15,18) 163.2635 calculate D2E/DX2 analytically ! ! D64 D(5,6,15,22) 52.0096 calculate D2E/DX2 analytically ! ! D65 D(12,6,15,16) -179.611 calculate D2E/DX2 analytically ! ! D66 D(12,6,15,18) 46.8431 calculate D2E/DX2 analytically ! ! D67 D(12,6,15,22) -64.4108 calculate D2E/DX2 analytically ! ! D68 D(4,10,21,11) -29.1316 calculate D2E/DX2 analytically ! ! D69 D(4,10,21,17) 69.28 calculate D2E/DX2 analytically ! ! D70 D(5,11,21,10) 29.1219 calculate D2E/DX2 analytically ! ! D71 D(5,11,21,17) -69.2889 calculate D2E/DX2 analytically ! ! D72 D(6,15,16,3) -0.0009 calculate D2E/DX2 analytically ! ! D73 D(6,15,16,19) -103.5317 calculate D2E/DX2 analytically ! ! D74 D(6,15,16,23) 110.7812 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,3) 103.4919 calculate D2E/DX2 analytically ! ! D76 D(18,15,16,19) -0.0389 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,23) -145.7259 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,3) -110.775 calculate D2E/DX2 analytically ! ! D79 D(22,15,16,19) 145.6942 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,23) 0.0072 calculate D2E/DX2 analytically ! ! D81 D(6,15,22,17) -112.0823 calculate D2E/DX2 analytically ! ! D82 D(16,15,22,17) 2.0658 calculate D2E/DX2 analytically ! ! D83 D(18,15,22,17) 155.3308 calculate D2E/DX2 analytically ! ! D84 D(3,16,23,17) 112.0845 calculate D2E/DX2 analytically ! ! D85 D(15,16,23,17) -2.0772 calculate D2E/DX2 analytically ! ! D86 D(19,16,23,17) -155.304 calculate D2E/DX2 analytically ! ! D87 D(20,17,21,10) 148.254 calculate D2E/DX2 analytically ! ! D88 D(20,17,21,11) -148.2544 calculate D2E/DX2 analytically ! ! D89 D(22,17,21,10) -89.6408 calculate D2E/DX2 analytically ! ! D90 D(22,17,21,11) -26.1492 calculate D2E/DX2 analytically ! ! D91 D(23,17,21,10) 26.1462 calculate D2E/DX2 analytically ! ! D92 D(23,17,21,11) 89.6379 calculate D2E/DX2 analytically ! ! D93 D(20,17,22,15) -119.4964 calculate D2E/DX2 analytically ! ! D94 D(21,17,22,15) 113.8394 calculate D2E/DX2 analytically ! ! D95 D(23,17,22,15) -3.2751 calculate D2E/DX2 analytically ! ! D96 D(20,17,23,16) 119.5001 calculate D2E/DX2 analytically ! ! D97 D(21,17,23,16) -113.8338 calculate D2E/DX2 analytically ! ! D98 D(22,17,23,16) 3.2794 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 -2.023580 -0.702829 -0.702631 2 6 0 -2.023304 0.703500 -0.702381 3 6 0 -1.093762 1.354801 0.101219 4 6 0 -0.703007 0.770158 1.434593 5 6 0 -0.703205 -0.770808 1.434283 6 6 0 -1.094437 -1.354814 0.100800 7 1 0 -2.618347 -1.247682 -1.428838 8 1 0 -2.617889 1.248866 -1.428339 9 1 0 -0.934223 2.428653 0.008595 10 1 0 0.288386 1.159835 1.741623 11 1 0 0.288174 -1.160855 1.740903 12 1 0 -0.935067 -2.428623 0.007598 13 1 0 -1.421847 -1.142636 2.194338 14 1 0 -1.421759 1.141865 2.194600 15 6 0 0.628188 -0.700174 -0.996474 16 6 0 0.628186 0.700673 -0.996014 17 6 0 2.361308 -0.000261 0.359073 18 1 0 0.367775 -1.416128 -1.752644 19 1 0 0.368229 1.416981 -1.752050 20 1 0 3.403247 -0.000243 0.012106 21 1 0 2.218393 -0.000595 1.447296 22 8 0 1.697198 -1.165081 -0.199097 23 8 0 1.697378 1.164967 -0.198403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406329 0.000000 3 C 2.396785 1.390688 0.000000 4 C 2.912272 2.512824 1.507443 0.000000 5 C 2.512850 2.912315 2.539253 1.540966 0.000000 6 C 1.390645 2.396779 2.709615 2.539238 1.507416 7 H 1.085352 2.165393 3.382063 3.992423 3.477447 8 H 2.165403 1.085343 2.161882 3.477400 3.992456 9 H 3.390976 2.160495 1.089582 2.199440 3.510343 10 H 3.845657 3.394894 2.153896 1.108592 2.192052 11 H 3.394827 3.845567 3.305576 2.192049 1.108596 12 H 2.160475 3.390947 3.787908 3.510323 2.199441 13 H 2.991311 3.487255 3.275054 2.180074 1.110129 14 H 3.486980 2.991073 2.129593 1.110127 2.180073 15 C 2.668000 3.014499 2.897061 3.137522 2.772395 16 C 3.014590 2.667701 2.144040 2.772139 3.137547 17 C 4.565968 4.565828 3.720241 3.337711 3.337823 18 H 2.707379 3.363500 3.640185 4.010598 3.423440 19 H 3.363871 2.707451 2.361332 3.423539 4.010874 20 H 5.518598 5.518442 4.697571 4.413424 4.413537 21 H 4.807250 4.807167 3.823531 3.021390 3.021445 22 O 3.783043 4.193689 3.772195 3.489280 2.930071 23 O 4.193857 3.782912 2.813587 2.929914 3.489368 6 7 8 9 10 6 C 0.000000 7 H 2.161844 0.000000 8 H 3.382059 2.496548 0.000000 9 H 3.787980 4.291611 2.508268 0.000000 10 H 3.305746 4.929205 4.301514 2.471449 0.000000 11 H 2.153874 4.301472 4.929103 4.168898 2.320690 12 H 1.089565 2.508267 4.291588 4.857276 4.169018 13 H 2.129582 3.817074 4.502620 4.215371 2.903656 14 H 3.274835 4.502339 3.816787 2.583047 1.769211 15 C 2.144761 3.320646 3.810811 3.638798 3.327503 16 C 2.897492 3.810958 3.320305 2.536982 2.796596 17 C 3.720711 5.435959 5.435767 4.108891 2.748504 18 H 2.361584 3.008347 4.015166 4.424873 4.341865 19 H 3.640782 4.015536 3.008314 2.412412 3.504033 20 H 4.698073 6.316013 6.315792 4.971237 3.746915 21 H 3.823847 5.763803 5.763684 4.232032 2.271157 22 O 2.814101 4.488097 5.094914 4.458973 3.340117 23 O 3.772671 5.095128 4.487907 2.926615 2.397704 11 12 13 14 15 11 H 0.000000 12 H 2.471417 0.000000 13 H 1.769211 2.583128 0.000000 14 H 2.903830 4.215238 2.284501 0.000000 15 C 2.796617 2.537610 3.818337 4.216437 0.000000 16 C 3.327403 3.639161 4.216488 3.817976 1.400847 17 C 2.748512 4.109327 4.357233 4.357202 2.308916 18 H 3.503765 2.412674 4.342374 5.032544 1.073405 19 H 4.341931 4.425337 5.032891 4.342326 2.262923 20 H 3.746924 4.971722 5.417447 5.417414 3.034483 21 H 2.271157 4.232300 3.887631 3.887722 2.998362 22 O 2.397700 2.927128 3.931600 4.558473 1.412349 23 O 3.340092 4.459382 4.558487 3.931414 2.293215 16 17 18 19 20 16 C 0.000000 17 C 2.308957 0.000000 18 H 2.262996 3.230821 0.000000 19 H 1.073436 3.230755 2.833109 0.000000 20 H 3.034560 1.098191 3.785916 3.785777 0.000000 21 H 2.998383 1.097567 3.958300 3.958338 1.861088 22 O 2.293229 1.452378 2.060072 3.293154 2.076549 23 O 1.412418 1.452356 3.293260 2.060089 2.076540 21 22 23 21 H 0.000000 22 O 2.082854 0.000000 23 O 2.082863 2.330048 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 -2.023580 -0.702829 -0.702631 2 6 0 -2.023304 0.703500 -0.702381 3 6 0 -1.093762 1.354801 0.101219 4 6 0 -0.703007 0.770158 1.434593 5 6 0 -0.703205 -0.770808 1.434283 6 6 0 -1.094437 -1.354814 0.100800 7 1 0 -2.618347 -1.247682 -1.428838 8 1 0 -2.617889 1.248866 -1.428339 9 1 0 -0.934223 2.428653 0.008595 10 1 0 0.288386 1.159835 1.741623 11 1 0 0.288174 -1.160855 1.740903 12 1 0 -0.935067 -2.428623 0.007598 13 1 0 -1.421847 -1.142636 2.194338 14 1 0 -1.421759 1.141865 2.194600 15 6 0 0.628188 -0.700174 -0.996474 16 6 0 0.628186 0.700673 -0.996014 17 6 0 2.361308 -0.000261 0.359073 18 1 0 0.367775 -1.416128 -1.752644 19 1 0 0.368229 1.416981 -1.752050 20 1 0 3.403247 -0.000243 0.012106 21 1 0 2.218393 -0.000595 1.447296 22 8 0 1.697198 -1.165081 -0.199097 23 8 0 1.697378 1.164967 -0.198403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000507 1.0978431 1.0232178 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 660.4974776457 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) = -500.481860924 A.U. after 15 cycles NFock= 15 Conv=0.38D-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 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= 1.57D+02 7.88D+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= 2.68D+01 9.33D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-01 8.28D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.31D-04 4.13D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.03D-07 1.29D-04. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.25D-10 2.95D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.38D-13 9.55D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 4.21D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 99.07 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 -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73232 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47590 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63678 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77137 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89602 0.91401 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01481 1.02674 Alpha virt. eigenvalues -- 1.03802 1.09771 1.09869 1.12962 1.18743 Alpha virt. eigenvalues -- 1.18868 1.22330 1.23678 1.28180 1.29236 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42828 1.44450 1.45101 Alpha virt. eigenvalues -- 1.48258 1.50282 1.51875 1.53107 1.62212 Alpha virt. eigenvalues -- 1.64714 1.66556 1.71389 1.73665 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85593 1.86277 1.89941 Alpha virt. eigenvalues -- 1.91562 1.93144 1.96923 1.98781 1.99397 Alpha virt. eigenvalues -- 2.00538 2.02755 2.03242 2.05749 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15878 2.16381 2.21805 2.24012 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30437 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38543 2.40982 2.41150 2.44513 2.45770 Alpha virt. eigenvalues -- 2.48411 2.52545 2.54765 2.59563 2.62920 Alpha virt. eigenvalues -- 2.67331 2.69129 2.69857 2.70415 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83401 2.84921 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14237 4.01456 4.14539 4.14963 Alpha virt. eigenvalues -- 4.25175 4.27632 4.37385 4.41239 4.46801 Alpha virt. eigenvalues -- 4.51209 4.67793 4.94103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926586 0.551181 -0.044480 -0.030721 -0.021565 0.511405 2 C 0.551181 4.926849 0.511287 -0.021552 -0.030722 -0.044508 3 C -0.044480 0.511287 5.029793 0.375282 -0.035367 -0.023854 4 C -0.030721 -0.021552 0.375282 5.061529 0.339175 -0.035374 5 C -0.021565 -0.030722 -0.035367 0.339175 5.061489 0.375311 6 C 0.511405 -0.044508 -0.023854 -0.035374 0.375311 5.029702 7 H 0.368702 -0.050678 0.006254 -0.000188 0.005456 -0.053714 8 H -0.050668 0.368707 -0.053714 0.005456 -0.000187 0.006254 9 H 0.007152 -0.041427 0.363140 -0.049996 0.005444 0.000207 10 H 0.000942 0.003920 -0.034008 0.352026 -0.030482 0.001754 11 H 0.003918 0.000943 0.001751 -0.030479 0.352018 -0.034005 12 H -0.041432 0.007152 0.000206 0.005445 -0.050001 0.363144 13 H -0.006112 0.002113 0.002050 -0.032926 0.372529 -0.038351 14 H 0.002115 -0.006115 -0.038342 0.372519 -0.032919 0.002047 15 C -0.034411 -0.033019 -0.011958 -0.018649 -0.009638 0.159117 16 C -0.032987 -0.034503 0.159214 -0.009674 -0.018629 -0.011948 17 C -0.000148 -0.000148 0.000315 -0.000418 -0.000421 0.000315 18 H -0.006343 0.002523 0.001796 0.000292 0.001366 -0.031313 19 H 0.002518 -0.006347 -0.031358 0.001371 0.000292 0.001797 20 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 21 H -0.000070 -0.000070 0.000909 0.000554 0.000556 0.000908 22 O 0.001070 0.000994 -0.000632 0.001089 -0.007170 -0.021075 23 O 0.000992 0.001074 -0.021089 -0.007170 0.001086 -0.000631 7 8 9 10 11 12 1 C 0.368702 -0.050668 0.007152 0.000942 0.003918 -0.041432 2 C -0.050678 0.368707 -0.041427 0.003920 0.000943 0.007152 3 C 0.006254 -0.053714 0.363140 -0.034008 0.001751 0.000206 4 C -0.000188 0.005456 -0.049996 0.352026 -0.030479 0.005445 5 C 0.005456 -0.000187 0.005444 -0.030482 0.352018 -0.050001 6 C -0.053714 0.006254 0.000207 0.001754 -0.034005 0.363144 7 H 0.622244 -0.007451 -0.000136 0.000016 -0.000192 -0.007465 8 H -0.007451 0.622233 -0.007465 -0.000192 0.000016 -0.000136 9 H -0.000136 -0.007465 0.610285 -0.000702 -0.000175 -0.000004 10 H 0.000016 -0.000192 -0.000702 0.608698 -0.014024 -0.000175 11 H -0.000192 0.000016 -0.000175 -0.014024 0.608717 -0.000703 12 H -0.007465 -0.000136 -0.000004 -0.000175 -0.000703 0.610280 13 H -0.000043 0.000006 -0.000125 0.004662 -0.040777 -0.000810 14 H 0.000006 -0.000043 -0.000811 -0.040770 0.004663 -0.000125 15 C 0.001183 -0.000002 0.001872 0.001400 -0.012459 -0.014275 16 C -0.000001 0.001182 -0.014295 -0.012448 0.001400 0.001868 17 C 0.000000 0.000000 -0.000094 -0.000780 -0.000780 -0.000094 18 H 0.000552 0.000003 -0.000049 -0.000069 0.000687 -0.001369 19 H 0.000003 0.000553 -0.001374 0.000687 -0.000069 -0.000049 20 H 0.000000 0.000000 0.000001 0.000316 0.000316 0.000001 21 H 0.000000 0.000000 0.000011 -0.001632 -0.001633 0.000011 22 O -0.000032 0.000002 -0.000023 -0.000047 0.016360 0.001400 23 O 0.000002 -0.000032 0.001401 0.016354 -0.000046 -0.000023 13 14 15 16 17 18 1 C -0.006112 0.002115 -0.034411 -0.032987 -0.000148 -0.006343 2 C 0.002113 -0.006115 -0.033019 -0.034503 -0.000148 0.002523 3 C 0.002050 -0.038342 -0.011958 0.159214 0.000315 0.001796 4 C -0.032926 0.372519 -0.018649 -0.009674 -0.000418 0.000292 5 C 0.372529 -0.032919 -0.009638 -0.018629 -0.000421 0.001366 6 C -0.038351 0.002047 0.159117 -0.011948 0.000315 -0.031313 7 H -0.000043 0.000006 0.001183 -0.000001 0.000000 0.000552 8 H 0.000006 -0.000043 -0.000002 0.001182 0.000000 0.000003 9 H -0.000125 -0.000811 0.001872 -0.014295 -0.000094 -0.000049 10 H 0.004662 -0.040770 0.001400 -0.012448 -0.000780 -0.000069 11 H -0.040777 0.004663 -0.012459 0.001400 -0.000780 0.000687 12 H -0.000810 -0.000125 -0.014275 0.001868 -0.000094 -0.001369 13 H 0.604330 -0.013179 0.002674 0.000377 -0.000022 -0.000098 14 H -0.013179 0.604318 0.000377 0.002676 -0.000022 0.000006 15 C 0.002674 0.000377 4.956461 0.452950 -0.052123 0.382444 16 C 0.000377 0.002676 0.452950 4.956534 -0.052127 -0.039913 17 C -0.000022 -0.000022 -0.052123 -0.052127 4.680545 0.005572 18 H -0.000098 0.000006 0.382444 -0.039913 0.005572 0.551238 19 H 0.000006 -0.000098 -0.039910 0.382449 0.005571 -0.001044 20 H -0.000002 -0.000002 0.003053 0.003054 0.364829 0.000111 21 H 0.000046 0.000046 0.005199 0.005196 0.357228 -0.000368 22 O 0.000097 -0.000035 0.209182 -0.032248 0.246427 -0.037954 23 O -0.000035 0.000097 -0.032239 0.209142 0.246446 0.002415 19 20 21 22 23 1 C 0.002518 0.000013 -0.000070 0.001070 0.000992 2 C -0.006347 0.000013 -0.000070 0.000994 0.001074 3 C -0.031358 -0.000132 0.000909 -0.000632 -0.021089 4 C 0.001371 0.000098 0.000554 0.001089 -0.007170 5 C 0.000292 0.000098 0.000556 -0.007170 0.001086 6 C 0.001797 -0.000132 0.000908 -0.021075 -0.000631 7 H 0.000003 0.000000 0.000000 -0.000032 0.000002 8 H 0.000553 0.000000 0.000000 0.000002 -0.000032 9 H -0.001374 0.000001 0.000011 -0.000023 0.001401 10 H 0.000687 0.000316 -0.001632 -0.000047 0.016354 11 H -0.000069 0.000316 -0.001633 0.016360 -0.000046 12 H -0.000049 0.000001 0.000011 0.001400 -0.000023 13 H 0.000006 -0.000002 0.000046 0.000097 -0.000035 14 H -0.000098 -0.000002 0.000046 -0.000035 0.000097 15 C -0.039910 0.003053 0.005199 0.209182 -0.032239 16 C 0.382449 0.003054 0.005196 -0.032248 0.209142 17 C 0.005571 0.364829 0.357228 0.246427 0.246446 18 H -0.001044 0.000111 -0.000368 -0.037954 0.002415 19 H 0.551301 0.000111 -0.000368 0.002415 -0.037957 20 H 0.000111 0.610369 -0.062046 -0.037522 -0.037525 21 H -0.000368 -0.062046 0.641502 -0.047735 -0.047738 22 O 0.002415 -0.037522 -0.047735 8.238463 -0.040236 23 O -0.037957 -0.037525 -0.047738 -0.040236 8.238541 Mulliken charges: 1 1 C -0.107660 2 C -0.107668 3 C -0.157062 4 C -0.277689 5 C -0.277718 6 C -0.157057 7 H 0.115481 8 H 0.115477 9 H 0.127163 10 H 0.144553 11 H 0.144555 12 H 0.127154 13 H 0.143589 14 H 0.143589 15 C 0.082774 16 C 0.082732 17 C 0.199926 18 H 0.169512 19 H 0.169501 20 H 0.154980 21 H 0.149493 22 O -0.492791 23 O -0.492831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007821 2 C 0.007808 3 C -0.029899 4 C 0.010453 5 C 0.010425 6 C -0.029903 15 C 0.252286 16 C 0.252232 17 C 0.504399 22 O -0.492791 23 O -0.492831 APT charges: 1 1 C -0.089294 2 C -0.089620 3 C 0.126464 4 C 0.070149 5 C 0.070156 6 C 0.126218 7 H 0.000871 8 H 0.000873 9 H -0.026361 10 H -0.020194 11 H -0.020195 12 H -0.026356 13 H -0.043255 14 H -0.043243 15 C 0.317870 16 C 0.317736 17 C 0.763170 18 H 0.002187 19 H 0.002124 20 H -0.071608 21 H -0.055132 22 O -0.656380 23 O -0.656182 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.088422 2 C -0.088747 3 C 0.100102 4 C 0.006713 5 C 0.006706 6 C 0.099862 15 C 0.320058 16 C 0.319860 17 C 0.636431 22 O -0.656380 23 O -0.656182 Electronic spatial extent (au): = 1390.8156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3102 Y= -0.0001 Z= -0.2099 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8584 YY= -66.1588 ZZ= -61.7282 XY= -0.0007 XZ= 2.6010 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2766 YY= -1.5770 ZZ= 2.8536 XY= -0.0007 XZ= 2.6010 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8776 YYY= 0.0041 ZZZ= -2.9508 XYY= -5.2685 XXY= -0.0057 XXZ= 1.4960 XZZ= 3.9430 YZZ= -0.0020 YYZ= -5.0908 XYZ= -0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5653 YYYY= -454.7164 ZZZZ= -407.1473 XXXY= -0.0098 XXXZ= 19.5283 YYYX= 0.0016 YYYZ= -0.0014 ZZZX= -0.3729 ZZZY= 0.0079 XXYY= -253.5434 XXZZ= -216.4265 YYZZ= -137.9501 XXYZ= -0.0056 YYXZ= 3.5039 ZZXY= 0.0018 N-N= 6.604974776457D+02 E-N=-2.486048985286D+03 KE= 4.958095973401D+02 Exact polarizability: 116.236 -0.002 95.507 4.076 -0.003 85.470 Approx polarizability: 194.520 -0.010 175.139 1.188 0.000 128.424 Calling FoFJK, ICntrl= 100127 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 -0.018762643 0.018696915 0.000418949 2 6 -0.018775684 -0.018679432 0.000424717 3 6 0.019812432 -0.001098099 -0.007034134 4 6 0.000891018 0.008981548 0.012544673 5 6 0.000893907 -0.008985304 0.012540248 6 6 0.019826068 0.001097534 -0.007029481 7 1 0.000352725 -0.000820636 -0.002240789 8 1 0.000351046 0.000821904 -0.002244186 9 1 -0.004472016 0.000257380 0.000205722 10 1 -0.008483479 -0.000239056 -0.003088273 11 1 -0.008484802 0.000240338 -0.003087254 12 1 -0.004473908 -0.000267489 0.000206424 13 1 0.004648669 0.001711452 -0.004543909 14 1 0.004648117 -0.001710509 -0.004547450 15 6 0.001338188 -0.021257072 0.022376174 16 6 0.001338988 0.021253316 0.022375152 17 6 -0.021046969 0.000008638 -0.021551281 18 1 0.003591593 0.005360074 -0.009572327 19 1 0.003594636 -0.005364289 -0.009562980 20 1 0.000674381 -0.000003286 0.008315696 21 1 0.007453389 0.000000268 -0.001846566 22 8 0.007547051 0.017448021 -0.001523315 23 8 0.007537293 -0.017452216 -0.001535810 ------------------------------------------------------------------- Cartesian Forces: Max 0.022376174 RMS 0.010080646 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015334497 RMS 0.003645785 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 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03109 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27579 0.28273 0.29851 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35164 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38927 Eigenvalues --- 0.40716 0.40997 0.43346 Eigenvectors required to have negative eigenvalues: R8 R16 D79 D77 D86 1 -0.55218 -0.55194 -0.18644 0.18642 0.13885 D83 R19 D73 D75 D14 1 -0.13878 0.13838 -0.11768 0.11765 -0.11478 RFO step: Lambda0=4.438790777D-03 Lambda=-1.42271872D-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)= 0.03190957 RMS(Int)= 0.00050414 Iteration 2 RMS(Cart)= 0.00052612 RMS(Int)= 0.00021437 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65758 -0.01366 0.00000 -0.00167 -0.00219 2.65539 R2 2.62794 0.01533 0.00000 -0.00356 -0.00381 2.62413 R3 2.05102 0.00172 0.00000 0.00359 0.00359 2.05460 R4 2.62802 0.01533 0.00000 -0.00360 -0.00384 2.62418 R5 2.05100 0.00172 0.00000 0.00359 0.00359 2.05460 R6 2.84865 0.00305 0.00000 0.00833 0.00846 2.85711 R7 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R8 4.05165 0.00079 0.00000 0.17523 0.17540 4.22705 R9 2.91200 0.00339 0.00000 0.02076 0.02069 2.93269 R10 2.09493 -0.00749 0.00000 -0.01617 -0.01602 2.07891 R11 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R12 2.84860 0.00305 0.00000 0.00835 0.00847 2.85708 R13 2.09494 -0.00749 0.00000 -0.01617 -0.01602 2.07892 R14 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R15 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R16 4.05301 0.00079 0.00000 0.17502 0.17519 4.22820 R17 4.29186 0.00203 0.00000 0.05763 0.05769 4.34955 R18 4.29186 0.00202 0.00000 0.05761 0.05768 4.34954 R19 2.64722 0.00408 0.00000 -0.01754 -0.01699 2.63022 R20 2.02844 0.00230 0.00000 0.00380 0.00380 2.03224 R21 2.66895 -0.00856 0.00000 -0.02608 -0.02628 2.64267 R22 2.02850 0.00229 0.00000 0.00377 0.00377 2.03227 R23 2.66908 -0.00857 0.00000 -0.02613 -0.02632 2.64276 R24 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R25 2.07410 -0.00233 0.00000 -0.00115 -0.00142 2.07268 R26 2.74460 -0.01321 0.00000 -0.03746 -0.03751 2.70708 R27 2.74456 -0.01321 0.00000 -0.03746 -0.03750 2.70705 A1 2.05850 -0.00022 0.00000 0.00589 0.00565 2.06416 A2 2.09697 -0.00005 0.00000 -0.00221 -0.00236 2.09461 A3 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A4 2.05846 -0.00022 0.00000 0.00588 0.00565 2.06411 A5 2.09700 -0.00005 0.00000 -0.00222 -0.00237 2.09463 A6 2.11455 -0.00009 0.00000 -0.00847 -0.00856 2.10599 A7 2.09757 -0.00051 0.00000 0.00065 0.00115 2.09872 A8 2.10635 -0.00134 0.00000 -0.01237 -0.01279 2.09356 A9 1.66917 0.00669 0.00000 0.03126 0.03103 1.70020 A10 2.00366 0.00024 0.00000 0.01006 0.01000 2.01367 A11 1.69729 -0.00309 0.00000 -0.03400 -0.03406 1.66323 A12 1.71084 0.00004 0.00000 0.00501 0.00552 1.71636 A13 1.96885 -0.00115 0.00000 -0.00093 -0.00130 1.96755 A14 1.91820 -0.00015 0.00000 0.00340 0.00379 1.92199 A15 1.88375 0.00038 0.00000 -0.00510 -0.00514 1.87861 A16 1.93016 0.00093 0.00000 0.00723 0.00705 1.93721 A17 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90926 A18 1.84596 -0.00035 0.00000 -0.00170 -0.00182 1.84413 A19 1.96886 -0.00116 0.00000 -0.00094 -0.00131 1.96755 A20 1.93015 0.00093 0.00000 0.00725 0.00706 1.93721 A21 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90925 A22 1.91820 -0.00015 0.00000 0.00339 0.00377 1.92197 A23 1.88376 0.00038 0.00000 -0.00508 -0.00512 1.87864 A24 1.84595 -0.00035 0.00000 -0.00171 -0.00183 1.84412 A25 2.09769 -0.00051 0.00000 0.00063 0.00113 2.09882 A26 2.10641 -0.00134 0.00000 -0.01238 -0.01280 2.09361 A27 1.66891 0.00668 0.00000 0.03129 0.03106 1.69997 A28 2.00372 0.00024 0.00000 0.01004 0.00999 2.01371 A29 1.69700 -0.00309 0.00000 -0.03395 -0.03402 1.66298 A30 1.71082 0.00004 0.00000 0.00505 0.00556 1.71638 A31 2.14654 -0.00067 0.00000 0.00472 0.00486 2.15140 A32 2.14662 -0.00067 0.00000 0.00471 0.00485 2.15146 A33 1.88080 -0.00063 0.00000 -0.00868 -0.00862 1.87217 A34 1.53275 0.00303 0.00000 0.00499 0.00433 1.53708 A35 1.79119 0.00538 0.00000 0.01994 0.01979 1.81098 A36 2.30127 -0.00511 0.00000 -0.03761 -0.03740 2.26387 A37 1.90603 -0.00242 0.00000 -0.00155 -0.00171 1.90432 A38 1.94099 0.00391 0.00000 0.03389 0.03379 1.97477 A39 1.88101 -0.00063 0.00000 -0.00870 -0.00864 1.87237 A40 1.53314 0.00303 0.00000 0.00493 0.00426 1.53740 A41 1.79126 0.00538 0.00000 0.01992 0.01977 1.81102 A42 2.30107 -0.00511 0.00000 -0.03757 -0.03736 2.26371 A43 1.90594 -0.00243 0.00000 -0.00154 -0.00169 1.90425 A44 1.94089 0.00391 0.00000 0.03389 0.03379 1.97468 A45 2.02283 -0.00537 0.00000 -0.05673 -0.05653 1.96630 A46 1.88854 0.00114 0.00000 0.01767 0.01731 1.90586 A47 1.88855 0.00115 0.00000 0.01768 0.01731 1.90587 A48 1.89785 -0.00031 0.00000 0.00782 0.00758 1.90544 A49 1.89789 -0.00031 0.00000 0.00781 0.00757 1.90546 A50 1.86179 0.00452 0.00000 0.01073 0.01080 1.87259 A51 1.07247 -0.00008 0.00000 -0.00572 -0.00590 1.06657 A52 1.81212 -0.00011 0.00000 -0.00099 -0.00101 1.81111 A53 1.81213 -0.00011 0.00000 -0.00101 -0.00103 1.81110 A54 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.86999 A55 1.87452 0.00012 0.00000 -0.00452 -0.00451 1.87001 D1 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D2 2.97003 -0.00233 0.00000 -0.03190 -0.03217 2.93786 D3 -2.96985 0.00233 0.00000 0.03185 0.03212 -2.93773 D4 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D5 0.61595 0.00369 0.00000 -0.00947 -0.00929 0.60666 D6 -2.95401 -0.00062 0.00000 -0.01168 -0.01138 -2.96539 D7 -1.15986 0.00333 0.00000 0.01115 0.01145 -1.14841 D8 -2.69908 0.00134 0.00000 -0.04101 -0.04099 -2.74007 D9 0.01415 -0.00297 0.00000 -0.04321 -0.04308 -0.02893 D10 1.80829 0.00098 0.00000 -0.02039 -0.02025 1.78805 D11 -0.61624 -0.00369 0.00000 0.00950 0.00932 -0.60692 D12 2.95436 0.00061 0.00000 0.01156 0.01127 2.96563 D13 1.16005 -0.00334 0.00000 -0.01119 -0.01149 1.14855 D14 2.69884 -0.00134 0.00000 0.04106 0.04104 2.73988 D15 -0.01374 0.00297 0.00000 0.04312 0.04299 0.02925 D16 -1.80806 -0.00098 0.00000 0.02037 0.02023 -1.78783 D17 0.58712 0.00322 0.00000 -0.01127 -0.01108 0.57604 D18 2.74990 0.00349 0.00000 0.00002 0.00003 2.74993 D19 -1.52807 0.00320 0.00000 -0.00301 -0.00298 -1.53105 D20 -2.95953 -0.00120 0.00000 -0.01834 -0.01819 -2.97772 D21 -0.79676 -0.00094 0.00000 -0.00705 -0.00707 -0.80383 D22 1.20845 -0.00123 0.00000 -0.01009 -0.01008 1.19837 D23 -1.17330 -0.00265 0.00000 -0.02740 -0.02697 -1.20028 D24 0.98947 -0.00238 0.00000 -0.01611 -0.01586 0.97362 D25 2.99469 -0.00267 0.00000 -0.01915 -0.01887 2.97582 D26 -1.01687 0.00248 0.00000 0.01741 0.01715 -0.99972 D27 1.31394 -0.00196 0.00000 -0.02337 -0.02343 1.29051 D28 -3.02751 0.00299 0.00000 0.01344 0.01350 -3.01401 D29 1.10289 0.00276 0.00000 0.01804 0.01765 1.12054 D30 -2.84949 -0.00168 0.00000 -0.02273 -0.02294 -2.87242 D31 -0.90775 0.00326 0.00000 0.01408 0.01399 -0.89376 D32 3.13482 0.00233 0.00000 0.02198 0.02167 -3.12669 D33 -0.81756 -0.00211 0.00000 -0.01879 -0.01891 -0.83647 D34 1.12418 0.00284 0.00000 0.01802 0.01801 1.14219 D35 -0.00025 0.00000 0.00000 0.00002 0.00002 -0.00023 D36 2.15591 -0.00034 0.00000 0.00922 0.00937 2.16529 D37 -2.09917 0.00001 0.00000 0.00939 0.00944 -2.08973 D38 -2.15642 0.00034 0.00000 -0.00919 -0.00934 -2.16576 D39 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00024 D40 2.02784 0.00035 0.00000 0.00018 0.00008 2.02792 D41 2.09865 -0.00001 0.00000 -0.00936 -0.00940 2.08924 D42 -2.02837 -0.00035 0.00000 -0.00016 -0.00005 -2.02843 D43 -0.00027 0.00000 0.00000 0.00001 0.00001 -0.00026 D44 -1.72155 0.00041 0.00000 -0.02541 -0.02543 -1.74698 D45 0.46358 -0.00052 0.00000 -0.01905 -0.01931 0.44427 D46 2.53251 0.00023 0.00000 -0.02018 -0.02027 2.51223 D47 -0.58668 -0.00322 0.00000 0.01123 0.01105 -0.57563 D48 2.95937 0.00120 0.00000 0.01843 0.01828 2.97765 D49 1.17329 0.00265 0.00000 0.02742 0.02700 1.20028 D50 -2.74945 -0.00349 0.00000 -0.00006 -0.00007 -2.74952 D51 0.79660 0.00094 0.00000 0.00713 0.00716 0.80376 D52 -0.98948 0.00238 0.00000 0.01613 0.01587 -0.97361 D53 1.52853 -0.00320 0.00000 0.00298 0.00294 1.53147 D54 -1.20861 0.00123 0.00000 0.01017 0.01017 -1.19843 D55 -2.99469 0.00267 0.00000 0.01917 0.01889 -2.97580 D56 -0.46318 0.00052 0.00000 0.01903 0.01929 -0.44389 D57 1.72195 -0.00041 0.00000 0.02538 0.02540 1.74735 D58 -2.53210 -0.00023 0.00000 0.02016 0.02025 -2.51184 D59 1.01689 -0.00249 0.00000 -0.01742 -0.01717 0.99972 D60 -1.31392 0.00195 0.00000 0.02336 0.02342 -1.29050 D61 3.02751 -0.00299 0.00000 -0.01346 -0.01351 3.01400 D62 -1.10288 -0.00276 0.00000 -0.01805 -0.01766 -1.12054 D63 2.84949 0.00168 0.00000 0.02273 0.02293 2.87242 D64 0.90774 -0.00326 0.00000 -0.01409 -0.01400 0.89374 D65 -3.13480 -0.00234 0.00000 -0.02200 -0.02169 3.12669 D66 0.81757 0.00211 0.00000 0.01878 0.01890 0.83647 D67 -1.12418 -0.00284 0.00000 -0.01804 -0.01803 -1.14221 D68 -0.50844 0.00079 0.00000 0.02370 0.02383 -0.48461 D69 1.20916 0.00071 0.00000 0.02209 0.02218 1.23135 D70 0.50827 -0.00079 0.00000 -0.02370 -0.02383 0.48444 D71 -1.20932 -0.00071 0.00000 -0.02211 -0.02221 -1.23153 D72 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D73 -1.80697 -0.00098 0.00000 0.02202 0.02171 -1.78526 D74 1.93350 0.00478 0.00000 0.01809 0.01784 1.95134 D75 1.80628 0.00098 0.00000 -0.02190 -0.02159 1.78468 D76 -0.00068 0.00000 0.00000 0.00012 0.00012 -0.00056 D77 -2.54340 0.00576 0.00000 -0.00381 -0.00375 -2.54715 D78 -1.93339 -0.00478 0.00000 -0.01812 -0.01787 -1.95126 D79 2.54284 -0.00576 0.00000 0.00390 0.00384 2.54669 D80 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00010 D81 -1.95621 -0.00008 0.00000 0.01349 0.01346 -1.94274 D82 0.03606 0.00082 0.00000 0.01266 0.01257 0.04863 D83 2.71103 -0.00651 0.00000 -0.00814 -0.00839 2.70264 D84 1.95624 0.00009 0.00000 -0.01348 -0.01345 1.94280 D85 -0.03625 -0.00082 0.00000 -0.01262 -0.01253 -0.04878 D86 -2.71057 0.00651 0.00000 0.00808 0.00833 -2.70224 D87 2.58752 0.00006 0.00000 0.00312 0.00322 2.59074 D88 -2.58753 -0.00006 0.00000 -0.00313 -0.00323 -2.59076 D89 -1.56453 -0.00246 0.00000 -0.00746 -0.00742 -1.57194 D90 -0.45639 -0.00258 0.00000 -0.01372 -0.01387 -0.47026 D91 0.45634 0.00257 0.00000 0.01372 0.01387 0.47021 D92 1.56448 0.00246 0.00000 0.00746 0.00741 1.57189 D93 -2.08560 -0.00575 0.00000 -0.05531 -0.05562 -2.14123 D94 1.98687 0.00038 0.00000 -0.00157 -0.00166 1.98521 D95 -0.05716 -0.00152 0.00000 -0.02046 -0.02050 -0.07766 D96 2.08567 0.00575 0.00000 0.05529 0.05561 2.14128 D97 -1.98677 -0.00038 0.00000 0.00155 0.00164 -1.98513 D98 0.05724 0.00152 0.00000 0.02044 0.02048 0.07772 Item Value Threshold Converged? Maximum Force 0.015334 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121751 0.001800 NO RMS Displacement 0.031912 0.001200 NO Predicted change in Energy=-4.918421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072628 -0.702235 -0.677992 2 6 0 -2.072375 0.702935 -0.677727 3 6 0 -1.134815 1.360213 0.107976 4 6 0 -0.709841 0.775638 1.435970 5 6 0 -0.710020 -0.776276 1.435647 6 6 0 -1.135427 -1.360193 0.107523 7 1 0 -2.656956 -1.245822 -1.416360 8 1 0 -2.656521 1.247022 -1.415863 9 1 0 -0.998651 2.436030 0.006599 10 1 0 0.275862 1.169597 1.724825 11 1 0 0.275661 -1.170592 1.724098 12 1 0 -0.999485 -2.435978 0.005594 13 1 0 -1.412874 -1.142390 2.202000 14 1 0 -1.412806 1.141602 2.202287 15 6 0 0.689427 -0.695700 -1.003609 16 6 0 0.689439 0.696154 -1.003174 17 6 0 2.384102 -0.000267 0.350343 18 1 0 0.418906 -1.382541 -1.785650 19 1 0 0.419328 1.383368 -1.785051 20 1 0 3.445323 -0.000265 0.067010 21 1 0 2.236915 -0.000584 1.437240 22 8 0 1.746656 -1.153774 -0.211097 23 8 0 1.746815 1.153631 -0.210433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405170 0.000000 3 C 2.398110 1.388655 0.000000 4 C 2.917213 2.515849 1.511919 0.000000 5 C 2.515880 2.917263 2.551029 1.551914 0.000000 6 C 1.388628 2.398121 2.720406 2.551012 1.511900 7 H 1.087250 2.164478 3.381114 4.001667 3.484964 8 H 2.164484 1.087246 2.156499 3.484927 4.001714 9 H 3.386856 2.150535 1.089127 2.209845 3.527661 10 H 3.846126 3.391791 2.154192 1.100114 2.200456 11 H 3.391734 3.846055 3.317570 2.200464 1.100117 12 H 2.150532 3.386856 3.799982 3.527654 2.209854 13 H 2.987201 3.483245 3.274947 2.181717 1.102425 14 H 3.482974 2.986962 2.123961 1.102422 2.181720 15 C 2.781189 3.112865 2.964837 3.174008 2.813346 16 C 3.112916 2.780931 2.236858 2.813134 3.174017 17 C 4.627383 4.627268 3.780533 3.369435 3.369520 18 H 2.810242 3.432664 3.677305 4.038643 3.466812 19 H 3.432953 2.810292 2.449377 3.466890 4.038859 20 H 5.612091 5.611962 4.778101 4.443136 4.443224 21 H 4.851667 4.851598 3.871340 3.047276 3.047315 22 O 3.874120 4.272014 3.837293 3.531265 2.981531 23 O 4.272118 3.873978 2.906519 2.981389 3.531311 6 7 8 9 10 6 C 0.000000 7 H 2.156467 0.000000 8 H 3.381125 2.492844 0.000000 9 H 3.800026 4.281450 2.487101 0.000000 10 H 3.317715 4.929778 4.297533 2.486068 0.000000 11 H 2.154166 4.297485 4.929697 4.193018 2.340189 12 H 1.089121 2.487093 4.281448 4.872008 4.193142 13 H 2.123970 3.827659 4.510531 4.218585 2.902552 14 H 3.274745 4.510245 3.827395 2.582269 1.755094 15 C 2.237467 3.416324 3.890950 3.698359 3.330874 16 C 2.965189 3.891060 3.416024 2.626110 2.799495 17 C 3.780932 5.484971 5.484806 4.182908 2.775330 18 H 2.449603 3.100966 4.063200 4.450068 4.342499 19 H 3.677802 4.063508 3.100926 2.515704 3.519304 20 H 4.778526 6.402312 6.402120 5.068342 3.763298 21 H 3.871611 5.800312 5.800210 4.295661 2.301685 22 O 2.906979 4.566500 5.157834 4.524466 3.362897 23 O 3.837672 5.157987 4.566307 3.037966 2.430880 11 12 13 14 15 11 H 0.000000 12 H 2.486053 0.000000 13 H 1.755089 2.582336 0.000000 14 H 2.902728 4.218457 2.283993 0.000000 15 C 2.799484 2.626687 3.859421 4.251216 0.000000 16 C 3.330761 3.698693 4.251247 3.859124 1.391854 17 C 2.775317 4.183325 4.376083 4.376080 2.277881 18 H 3.519059 2.515972 4.394820 5.062619 1.075416 19 H 4.342520 4.450488 5.062904 4.394773 2.237438 20 H 3.763291 5.068805 5.428140 5.428139 3.037239 21 H 2.301678 4.295933 3.899940 3.900045 2.972482 22 O 2.430861 3.038468 3.975650 4.590793 1.398443 23 O 3.362844 4.524834 4.590771 3.975497 2.273153 16 17 18 19 20 16 C 0.000000 17 C 2.277915 0.000000 18 H 2.237505 3.214832 0.000000 19 H 1.075432 3.214761 2.765910 0.000000 20 H 3.037300 1.098393 3.808180 3.808046 0.000000 21 H 2.972498 1.096817 3.949934 3.949949 1.826959 22 O 2.273176 1.432527 2.072311 3.267449 2.072051 23 O 1.398488 1.432510 3.267541 2.072299 2.072047 21 22 23 21 H 0.000000 22 O 2.070559 0.000000 23 O 2.070564 2.307405 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 -2.068109 -0.702300 -0.708368 2 6 0 -2.067890 0.702870 -0.708140 3 6 0 -1.141757 1.360192 0.090964 4 6 0 -0.735939 0.775664 1.424957 5 6 0 -0.736080 -0.776249 1.424677 6 6 0 -1.142303 -1.360214 0.090582 7 1 0 -2.641731 -1.245921 -1.455058 8 1 0 -2.641358 1.246923 -1.454628 9 1 0 -1.004171 2.436009 -0.008473 10 1 0 0.245493 1.169654 1.727966 11 1 0 0.245354 -1.170535 1.727305 12 1 0 -1.004884 -2.435999 -0.009348 13 1 0 -1.449888 -1.142357 2.180840 14 1 0 -1.449875 1.141635 2.181061 15 6 0 0.698348 -0.695713 -0.994175 16 6 0 0.698324 0.696141 -0.993780 17 6 0 2.373335 -0.000203 0.384022 18 1 0 0.439133 -1.382583 -1.780010 19 1 0 0.439486 1.383327 -1.779485 20 1 0 3.438526 -0.000186 0.116001 21 1 0 2.210510 -0.000492 1.468687 22 8 0 1.744065 -1.153741 -0.186506 23 8 0 1.744164 1.153664 -0.185907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063352 1.0592531 0.9899991 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 656.3050906057 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 0.000015 0.006236 -0.000010 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) = -500.486811888 A.U. after 13 cycles NFock= 13 Conv=0.39D-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= 1.69D+02 8.43D+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= 2.81D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.39D-01 9.27D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.17D-04 4.55D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.37D-07 1.18D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.28D-10 3.50D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.19D-13 1.06D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.10D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 100.14 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. Calling FoFJK, ICntrl= 100127 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 -0.008262641 0.006057321 0.001192361 2 6 -0.008267604 -0.006051833 0.001193979 3 6 0.008650674 -0.000586829 -0.003672843 4 6 -0.000206547 0.002877523 0.004861349 5 6 -0.000206185 -0.002879660 0.004859888 6 6 0.008660471 0.000589372 -0.003675198 7 1 0.000581563 -0.000240015 -0.001145601 8 1 0.000581266 0.000240384 -0.001147038 9 1 -0.002391525 0.000226585 0.000483970 10 1 -0.003326530 0.000540922 -0.001799496 11 1 -0.003326965 -0.000539444 -0.001799126 12 1 -0.002394314 -0.000230126 0.000485065 13 1 0.001508346 0.000582178 -0.001408438 14 1 0.001508082 -0.000582320 -0.001409512 15 6 -0.000823342 -0.009571205 0.009129815 16 6 -0.000815722 0.009567293 0.009125722 17 6 -0.007255548 0.000002874 -0.007839211 18 1 0.001637059 0.002790975 -0.004259391 19 1 0.001634342 -0.002791746 -0.004255659 20 1 0.000424812 -0.000001381 0.003742774 21 1 0.003958582 -0.000000327 0.000137100 22 8 0.004067159 0.005750847 -0.001398609 23 8 0.004064567 -0.005751387 -0.001401905 ------------------------------------------------------------------- Cartesian Forces: Max 0.009571205 RMS 0.004106327 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005761963 RMS 0.001410093 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03751 0.00060 0.00111 0.00198 0.00417 Eigenvalues --- 0.00671 0.01358 0.01387 0.01441 0.01537 Eigenvalues --- 0.01752 0.01979 0.02180 0.02278 0.02338 Eigenvalues --- 0.02709 0.02843 0.03181 0.03300 0.03701 Eigenvalues --- 0.04132 0.04444 0.04548 0.04857 0.05248 Eigenvalues --- 0.05300 0.05376 0.05582 0.06054 0.06445 Eigenvalues --- 0.07443 0.07684 0.08933 0.09338 0.11266 Eigenvalues --- 0.11851 0.12327 0.12681 0.15645 0.16513 Eigenvalues --- 0.18178 0.18677 0.23382 0.24175 0.26774 Eigenvalues --- 0.26816 0.28926 0.30212 0.30405 0.31782 Eigenvalues --- 0.32125 0.32286 0.34385 0.35243 0.35283 Eigenvalues --- 0.35559 0.35666 0.35946 0.38520 0.38676 Eigenvalues --- 0.40993 0.41552 0.43755 Eigenvectors required to have negative eigenvalues: R8 R16 D79 D77 D86 1 -0.55782 -0.55759 -0.18159 0.18156 0.14303 D83 R19 D73 D75 D14 1 -0.14297 0.12567 -0.11585 0.11582 -0.11174 RFO step: Lambda0=7.820377042D-04 Lambda=-3.85084110D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02942126 RMS(Int)= 0.00037920 Iteration 2 RMS(Cart)= 0.00037374 RMS(Int)= 0.00018463 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65539 -0.00455 0.00000 0.00441 0.00408 2.65947 R2 2.62413 0.00576 0.00000 -0.00418 -0.00434 2.61979 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05652 R4 2.62418 0.00576 0.00000 -0.00422 -0.00437 2.61981 R5 2.05460 0.00059 0.00000 0.00192 0.00192 2.05652 R6 2.85711 0.00125 0.00000 0.00530 0.00536 2.86247 R7 2.05815 -0.00012 0.00000 -0.00019 -0.00019 2.05796 R8 4.22705 0.00084 0.00000 0.13540 0.13556 4.36261 R9 2.93269 0.00133 0.00000 0.01205 0.01197 2.94466 R10 2.07891 -0.00230 0.00000 -0.00833 -0.00834 2.07057 R11 2.08328 -0.00213 0.00000 -0.00669 -0.00669 2.07658 R12 2.85708 0.00125 0.00000 0.00532 0.00538 2.86245 R13 2.07892 -0.00230 0.00000 -0.00833 -0.00835 2.07057 R14 2.08328 -0.00213 0.00000 -0.00670 -0.00670 2.07658 R15 2.05814 -0.00012 0.00000 -0.00018 -0.00018 2.05796 R16 4.22820 0.00083 0.00000 0.13490 0.13506 4.36326 R17 4.34955 0.00153 0.00000 0.07966 0.07965 4.42921 R18 4.34954 0.00153 0.00000 0.07960 0.07960 4.42914 R19 2.63022 0.00241 0.00000 -0.00773 -0.00723 2.62300 R20 2.03224 0.00090 0.00000 0.00310 0.00310 2.03534 R21 2.64267 -0.00220 0.00000 -0.01088 -0.01087 2.63180 R22 2.03227 0.00090 0.00000 0.00308 0.00308 2.03535 R23 2.64276 -0.00220 0.00000 -0.01093 -0.01092 2.63184 R24 2.07566 -0.00055 0.00000 0.00010 0.00010 2.07576 R25 2.07268 -0.00059 0.00000 0.00242 0.00225 2.07493 R26 2.70708 -0.00402 0.00000 -0.01511 -0.01525 2.69183 R27 2.70705 -0.00402 0.00000 -0.01510 -0.01524 2.69181 A1 2.06416 -0.00015 0.00000 0.00343 0.00330 2.06746 A2 2.09461 0.00001 0.00000 -0.00335 -0.00357 2.09104 A3 2.10597 -0.00008 0.00000 -0.00608 -0.00625 2.09972 A4 2.06411 -0.00015 0.00000 0.00344 0.00332 2.06743 A5 2.09463 0.00001 0.00000 -0.00336 -0.00359 2.09104 A6 2.10599 -0.00008 0.00000 -0.00608 -0.00625 2.09974 A7 2.09872 -0.00030 0.00000 0.00019 0.00045 2.09916 A8 2.09356 -0.00069 0.00000 -0.01117 -0.01165 2.08191 A9 1.70020 0.00292 0.00000 0.02493 0.02477 1.72497 A10 2.01367 0.00020 0.00000 0.00443 0.00453 2.01820 A11 1.66323 -0.00130 0.00000 -0.02640 -0.02634 1.63689 A12 1.71636 0.00018 0.00000 0.01647 0.01670 1.73306 A13 1.96755 -0.00039 0.00000 0.00003 -0.00017 1.96739 A14 1.92199 -0.00001 0.00000 -0.00737 -0.00710 1.91489 A15 1.87861 0.00009 0.00000 -0.00031 -0.00036 1.87825 A16 1.93721 0.00030 0.00000 0.00983 0.00968 1.94689 A17 1.90926 0.00015 0.00000 -0.00241 -0.00223 1.90702 A18 1.84413 -0.00013 0.00000 -0.00006 -0.00013 1.84400 A19 1.96755 -0.00039 0.00000 0.00002 -0.00017 1.96738 A20 1.93721 0.00030 0.00000 0.00983 0.00969 1.94690 A21 1.90925 0.00015 0.00000 -0.00241 -0.00223 1.90702 A22 1.92197 -0.00001 0.00000 -0.00738 -0.00711 1.91486 A23 1.87864 0.00009 0.00000 -0.00031 -0.00035 1.87829 A24 1.84412 -0.00013 0.00000 -0.00006 -0.00013 1.84399 A25 2.09882 -0.00030 0.00000 0.00015 0.00041 2.09922 A26 2.09361 -0.00069 0.00000 -0.01120 -0.01168 2.08193 A27 1.69997 0.00292 0.00000 0.02504 0.02488 1.72485 A28 2.01371 0.00020 0.00000 0.00440 0.00451 2.01822 A29 1.66298 -0.00130 0.00000 -0.02631 -0.02625 1.63673 A30 1.71638 0.00018 0.00000 0.01652 0.01675 1.73313 A31 2.15140 0.00000 0.00000 0.00619 0.00603 2.15743 A32 2.15146 0.00000 0.00000 0.00619 0.00604 2.15750 A33 1.87217 -0.00033 0.00000 -0.00692 -0.00690 1.86527 A34 1.53708 0.00144 0.00000 0.00815 0.00759 1.54467 A35 1.81098 0.00234 0.00000 0.03515 0.03507 1.84605 A36 2.26387 -0.00235 0.00000 -0.03764 -0.03745 2.22642 A37 1.90432 -0.00096 0.00000 -0.00078 -0.00106 1.90326 A38 1.97477 0.00161 0.00000 0.02122 0.02065 1.99542 A39 1.87237 -0.00033 0.00000 -0.00700 -0.00698 1.86538 A40 1.53740 0.00144 0.00000 0.00798 0.00742 1.54482 A41 1.81102 0.00234 0.00000 0.03511 0.03503 1.84605 A42 2.26371 -0.00235 0.00000 -0.03755 -0.03736 2.22635 A43 1.90425 -0.00096 0.00000 -0.00074 -0.00102 1.90323 A44 1.97468 0.00161 0.00000 0.02125 0.02070 1.99537 A45 1.96630 -0.00221 0.00000 -0.04195 -0.04192 1.92438 A46 1.90586 0.00048 0.00000 0.01008 0.00999 1.91585 A47 1.90587 0.00048 0.00000 0.01007 0.00999 1.91586 A48 1.90544 -0.00011 0.00000 0.01017 0.01026 1.91570 A49 1.90546 -0.00011 0.00000 0.01016 0.01025 1.91571 A50 1.87259 0.00166 0.00000 0.00353 0.00315 1.87573 A51 1.06657 -0.00019 0.00000 -0.00980 -0.00984 1.05673 A52 1.81111 -0.00015 0.00000 -0.00014 -0.00015 1.81096 A53 1.81110 -0.00015 0.00000 -0.00017 -0.00017 1.81093 A54 1.86999 0.00008 0.00000 -0.00317 -0.00337 1.86662 A55 1.87001 0.00008 0.00000 -0.00318 -0.00338 1.86663 D1 0.00010 0.00000 0.00000 -0.00006 -0.00005 0.00005 D2 2.93786 -0.00118 0.00000 -0.03349 -0.03366 2.90420 D3 -2.93773 0.00118 0.00000 0.03339 0.03357 -2.90417 D4 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D5 0.60666 0.00163 0.00000 -0.00648 -0.00634 0.60032 D6 -2.96539 -0.00042 0.00000 -0.02305 -0.02273 -2.98812 D7 -1.14841 0.00144 0.00000 0.00913 0.00927 -1.13914 D8 -2.74007 0.00045 0.00000 -0.03981 -0.03980 -2.77987 D9 -0.02893 -0.00160 0.00000 -0.05638 -0.05619 -0.08513 D10 1.78805 0.00026 0.00000 -0.02420 -0.02419 1.76386 D11 -0.60692 -0.00163 0.00000 0.00659 0.00645 -0.60047 D12 2.96563 0.00042 0.00000 0.02289 0.02258 2.98821 D13 1.14855 -0.00144 0.00000 -0.00918 -0.00932 1.13923 D14 2.73988 -0.00045 0.00000 0.03991 0.03989 2.77978 D15 0.02925 0.00160 0.00000 0.05621 0.05602 0.08528 D16 -1.78783 -0.00026 0.00000 0.02414 0.02413 -1.76370 D17 0.57604 0.00147 0.00000 -0.00736 -0.00723 0.56881 D18 2.74993 0.00157 0.00000 -0.00008 -0.00009 2.74984 D19 -1.53105 0.00147 0.00000 -0.00415 -0.00410 -1.53515 D20 -2.97772 -0.00069 0.00000 -0.02660 -0.02658 -3.00431 D21 -0.80383 -0.00059 0.00000 -0.01932 -0.01945 -0.82328 D22 1.19837 -0.00070 0.00000 -0.02339 -0.02346 1.17491 D23 -1.20028 -0.00110 0.00000 -0.02053 -0.02029 -1.22056 D24 0.97362 -0.00100 0.00000 -0.01325 -0.01315 0.96046 D25 2.97582 -0.00111 0.00000 -0.01732 -0.01716 2.95866 D26 -0.99972 0.00104 0.00000 0.01264 0.01249 -0.98722 D27 1.29051 -0.00100 0.00000 -0.02615 -0.02619 1.26431 D28 -3.01401 0.00118 0.00000 0.00023 0.00033 -3.01369 D29 1.12054 0.00101 0.00000 0.01200 0.01173 1.13227 D30 -2.87242 -0.00103 0.00000 -0.02678 -0.02695 -2.89937 D31 -0.89376 0.00115 0.00000 -0.00040 -0.00043 -0.89419 D32 -3.12669 0.00097 0.00000 0.01390 0.01354 -3.11315 D33 -0.83647 -0.00107 0.00000 -0.02488 -0.02514 -0.86161 D34 1.14219 0.00112 0.00000 0.00150 0.00138 1.14357 D35 -0.00023 0.00000 0.00000 0.00006 0.00006 -0.00017 D36 2.16529 -0.00007 0.00000 -0.00211 -0.00201 2.16328 D37 -2.08973 0.00004 0.00000 0.00209 0.00214 -2.08760 D38 -2.16576 0.00007 0.00000 0.00222 0.00212 -2.16363 D39 -0.00024 0.00000 0.00000 0.00005 0.00005 -0.00019 D40 2.02792 0.00011 0.00000 0.00425 0.00420 2.03212 D41 2.08924 -0.00004 0.00000 -0.00197 -0.00202 2.08723 D42 -2.02843 -0.00011 0.00000 -0.00414 -0.00409 -2.03251 D43 -0.00026 0.00000 0.00000 0.00006 0.00006 -0.00020 D44 -1.74698 -0.00017 0.00000 -0.02624 -0.02628 -1.77326 D45 0.44427 -0.00046 0.00000 -0.02448 -0.02473 0.41954 D46 2.51223 -0.00020 0.00000 -0.02222 -0.02234 2.48989 D47 -0.57563 -0.00147 0.00000 0.00724 0.00711 -0.56852 D48 2.97765 0.00069 0.00000 0.02673 0.02672 3.00437 D49 1.20028 0.00110 0.00000 0.02058 0.02034 1.22062 D50 -2.74952 -0.00157 0.00000 -0.00003 -0.00002 -2.74954 D51 0.80376 0.00059 0.00000 0.01945 0.01959 0.82335 D52 -0.97361 0.00100 0.00000 0.01330 0.01321 -0.96040 D53 1.53147 -0.00147 0.00000 0.00404 0.00398 1.53545 D54 -1.19843 0.00070 0.00000 0.02352 0.02359 -1.17484 D55 -2.97580 0.00111 0.00000 0.01737 0.01721 -2.95859 D56 -0.44389 0.00046 0.00000 0.02439 0.02464 -0.41926 D57 1.74735 0.00017 0.00000 0.02614 0.02618 1.77353 D58 -2.51184 0.00020 0.00000 0.02212 0.02224 -2.48960 D59 0.99972 -0.00104 0.00000 -0.01266 -0.01252 0.98720 D60 -1.29050 0.00100 0.00000 0.02612 0.02617 -1.26434 D61 3.01400 -0.00118 0.00000 -0.00026 -0.00035 3.01365 D62 -1.12054 -0.00101 0.00000 -0.01203 -0.01176 -1.13230 D63 2.87242 0.00103 0.00000 0.02675 0.02693 2.89934 D64 0.89374 -0.00115 0.00000 0.00038 0.00041 0.89415 D65 3.12669 -0.00097 0.00000 -0.01393 -0.01357 3.11312 D66 0.83647 0.00107 0.00000 0.02485 0.02512 0.86158 D67 -1.14221 -0.00112 0.00000 -0.00152 -0.00140 -1.14361 D68 -0.48461 0.00060 0.00000 0.03057 0.03056 -0.45405 D69 1.23135 0.00048 0.00000 0.02881 0.02880 1.26014 D70 0.48444 -0.00060 0.00000 -0.03053 -0.03052 0.45393 D71 -1.23153 -0.00048 0.00000 -0.02882 -0.02880 -1.26033 D72 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 D73 -1.78526 -0.00053 0.00000 0.01408 0.01404 -1.77122 D74 1.95134 0.00209 0.00000 0.03688 0.03669 1.98802 D75 1.78468 0.00053 0.00000 -0.01376 -0.01372 1.77096 D76 -0.00056 0.00000 0.00000 0.00030 0.00030 -0.00026 D77 -2.54715 0.00262 0.00000 0.02311 0.02295 -2.52420 D78 -1.95126 -0.00209 0.00000 -0.03693 -0.03673 -1.98799 D79 2.54669 -0.00262 0.00000 -0.02286 -0.02271 2.52398 D80 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D81 -1.94274 0.00021 0.00000 0.02025 0.02014 -1.92261 D82 0.04863 0.00057 0.00000 0.02922 0.02924 0.07787 D83 2.70264 -0.00289 0.00000 -0.01034 -0.01092 2.69172 D84 1.94280 -0.00021 0.00000 -0.02025 -0.02014 1.92266 D85 -0.04878 -0.00057 0.00000 -0.02913 -0.02914 -0.07793 D86 -2.70224 0.00289 0.00000 0.01014 0.01072 -2.69152 D87 2.59074 0.00012 0.00000 0.00512 0.00514 2.59589 D88 -2.59076 -0.00012 0.00000 -0.00512 -0.00514 -2.59590 D89 -1.57194 -0.00082 0.00000 -0.00276 -0.00272 -1.57466 D90 -0.47026 -0.00106 0.00000 -0.01300 -0.01301 -0.48327 D91 0.47021 0.00106 0.00000 0.01302 0.01302 0.48323 D92 1.57189 0.00082 0.00000 0.00278 0.00274 1.57463 D93 -2.14123 -0.00278 0.00000 -0.06622 -0.06628 -2.20751 D94 1.98521 -0.00028 0.00000 -0.02727 -0.02730 1.95791 D95 -0.07766 -0.00102 0.00000 -0.04681 -0.04701 -0.12467 D96 2.14128 0.00278 0.00000 0.06619 0.06625 2.20753 D97 -1.98513 0.00028 0.00000 0.02722 0.02725 -1.95788 D98 0.07772 0.00102 0.00000 0.04678 0.04697 0.12469 Item Value Threshold Converged? Maximum Force 0.005762 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.121310 0.001800 NO RMS Displacement 0.029372 0.001200 NO Predicted change in Energy=-1.711797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114222 -0.703299 -0.658461 2 6 0 -2.114004 0.704032 -0.658171 3 6 0 -1.171326 1.364273 0.114734 4 6 0 -0.723166 0.778822 1.437941 5 6 0 -0.723316 -0.779427 1.437591 6 6 0 -1.171807 -1.364183 0.114198 7 1 0 -2.683246 -1.244022 -1.412215 8 1 0 -2.682852 1.245244 -1.411706 9 1 0 -1.062845 2.443385 0.016101 10 1 0 0.260122 1.181104 1.706030 11 1 0 0.259942 -1.182031 1.705308 12 1 0 -1.063613 -2.443276 0.015054 13 1 0 -1.413135 -1.142084 2.212297 14 1 0 -1.413070 1.141266 2.212669 15 6 0 0.734835 -0.693833 -1.002285 16 6 0 0.734903 0.694197 -1.001909 17 6 0 2.419945 -0.000288 0.341128 18 1 0 0.458427 -1.350235 -1.810238 19 1 0 0.458751 1.351001 -1.809628 20 1 0 3.493776 -0.000312 0.109891 21 1 0 2.265118 -0.000568 1.428163 22 8 0 1.803324 -1.148630 -0.233469 23 8 0 1.803495 1.148434 -0.232867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407331 0.000000 3 C 2.400362 1.386342 0.000000 4 C 2.920038 2.516687 1.514753 0.000000 5 C 2.516714 2.920082 2.558537 1.558249 0.000000 6 C 1.386332 2.400376 2.728457 2.558524 1.514745 7 H 1.088262 2.165071 3.379450 4.007144 3.489780 8 H 2.165072 1.088261 2.151487 3.489757 4.007189 9 H 3.385564 2.141244 1.089026 2.215351 3.538704 10 H 3.844386 3.384305 2.148212 1.095699 2.209727 11 H 3.384264 3.844332 3.325976 2.209736 1.095700 12 H 2.141243 3.385572 3.810376 3.538704 2.215357 13 H 2.987526 3.484100 3.277204 2.183017 1.098881 14 H 3.483881 2.987341 2.123560 1.098879 2.183018 15 C 2.869744 3.191915 3.019433 3.201435 2.843682 16 C 3.191937 2.869586 2.308592 2.843588 3.201426 17 C 4.695964 4.695888 3.848442 3.418942 3.418974 18 H 2.891995 3.487789 3.705423 4.059521 3.502960 19 H 3.487912 2.891971 2.522002 3.503002 4.059611 20 H 5.703876 5.703790 4.860585 4.489251 4.489285 21 H 4.901678 4.901629 3.923905 3.088266 3.088276 22 O 3.965615 4.354100 3.909536 3.590521 3.051666 23 O 4.354142 3.965499 3.002827 3.051595 3.590523 6 7 8 9 10 6 C 0.000000 7 H 2.151471 0.000000 8 H 3.379460 2.489267 0.000000 9 H 3.810390 4.273495 2.469533 0.000000 10 H 3.326084 4.926267 4.287830 2.489870 0.000000 11 H 2.148188 4.287791 4.926203 4.212698 2.363136 12 H 1.089025 2.469518 4.273495 4.886661 4.212814 13 H 2.123579 3.841961 4.521605 4.219190 2.907455 14 H 3.277051 4.521364 3.841777 2.577418 1.748668 15 C 2.308936 3.486263 3.950725 3.756447 3.328019 16 C 3.019629 3.950796 3.486063 2.707009 2.792029 17 C 3.848687 5.537477 5.537357 4.266967 2.814868 18 H 2.522164 3.168567 4.094261 4.476754 4.337181 19 H 3.705678 4.094415 3.168469 2.615692 3.525361 20 H 4.860846 6.482224 6.482083 5.171388 3.794723 21 H 3.924079 5.839541 5.839461 4.363733 2.343836 22 O 3.003122 4.639812 5.219641 4.602150 3.401587 23 O 3.909746 5.219728 4.639649 3.155121 2.478384 11 12 13 14 15 11 H 0.000000 12 H 2.489878 0.000000 13 H 1.748662 2.577429 0.000000 14 H 2.907592 4.219072 2.283350 0.000000 15 C 2.791938 2.707387 3.892074 4.279838 0.000000 16 C 3.327888 3.756675 4.279849 3.891936 1.388029 17 C 2.814803 4.267281 4.415594 4.415633 2.263926 18 H 3.525160 2.615920 4.441493 5.088601 1.077058 19 H 4.337114 4.477008 5.088744 4.441461 2.215710 20 H 3.794667 5.171737 5.459078 5.459122 3.054450 21 H 2.343799 4.363960 3.930326 3.930433 2.954566 22 O 2.478306 3.155503 4.040721 4.644611 1.392691 23 O 3.401492 4.602407 4.644567 4.040667 2.264505 16 17 18 19 20 16 C 0.000000 17 C 2.263940 0.000000 18 H 2.215747 3.209095 0.000000 19 H 1.077062 3.209053 2.701236 0.000000 20 H 3.054476 1.098446 3.836995 3.836923 0.000000 21 H 2.954574 1.098006 3.946261 3.946263 1.802066 22 O 2.264516 1.424455 2.082209 3.246584 2.072235 23 O 1.392712 1.424445 3.246637 2.082197 2.072233 21 22 23 21 H 0.000000 22 O 2.071792 0.000000 23 O 2.071792 2.297064 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 -2.106493 -0.703492 -0.717902 2 6 0 -2.106362 0.703839 -0.717764 3 6 0 -1.185920 1.364221 0.081377 4 6 0 -0.775270 0.778943 1.416777 5 6 0 -0.775324 -0.779307 1.416597 6 6 0 -1.186234 -1.364236 0.081134 7 1 0 -2.653977 -1.244332 -1.487362 8 1 0 -2.653735 1.244934 -1.487121 9 1 0 -1.074757 2.443328 -0.014274 10 1 0 0.200034 1.181312 1.712479 11 1 0 0.200005 -1.181824 1.712017 12 1 0 -1.075225 -2.443333 -0.014794 13 1 0 -1.486722 -1.141918 2.171557 14 1 0 -1.486795 1.141431 2.171675 15 6 0 0.751136 -0.693897 -0.981141 16 6 0 0.751116 0.694132 -0.980919 17 6 0 2.397602 -0.000106 0.409241 18 1 0 0.497688 -1.350405 -1.796504 19 1 0 0.497846 1.350831 -1.796188 20 1 0 3.477534 -0.000092 0.208417 21 1 0 2.212142 -0.000274 1.491470 22 8 0 1.797515 -1.148547 -0.182410 23 8 0 1.797542 1.148517 -0.182061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102937 1.0216987 0.9564456 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.6953295378 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= 0.999983 0.000043 0.005768 -0.000015 Ang= 0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488588225 A.U. after 13 cycles NFock= 13 Conv=0.40D-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= 1.76D+02 8.68D+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= 2.92D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.50D-01 9.83D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.62D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.87D-10 3.69D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.76D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.81D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.03 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. Calling FoFJK, ICntrl= 100127 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 -0.000967351 0.000105576 0.000214293 2 6 -0.000968400 -0.000105834 0.000212882 3 6 0.000697644 -0.000013714 -0.000473376 4 6 -0.000302547 -0.000063159 0.000370405 5 6 -0.000302815 0.000062371 0.000369744 6 6 0.000700276 0.000016011 -0.000475982 7 1 0.000127621 0.000020635 -0.000138774 8 1 0.000127584 -0.000020589 -0.000138737 9 1 -0.000323882 0.000068637 0.000272102 10 1 -0.000257410 0.000237015 -0.000384228 11 1 -0.000257163 -0.000236301 -0.000383335 12 1 -0.000324305 -0.000068739 0.000272286 13 1 0.000028501 -0.000002067 0.000024496 14 1 0.000028957 0.000001776 0.000024925 15 6 -0.000319787 -0.000960376 0.000923253 16 6 -0.000315947 0.000959055 0.000921446 17 6 -0.000085098 -0.000000321 -0.000346583 18 1 0.000185990 0.000330515 -0.000424609 19 1 0.000183878 -0.000330265 -0.000424337 20 1 0.000071887 -0.000000210 0.000303478 21 1 0.000436538 -0.000000185 0.000251577 22 8 0.000917740 0.000052706 -0.000485069 23 8 0.000918090 -0.000052535 -0.000485856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968400 RMS 0.000415201 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000552219 RMS 0.000169388 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03201 0.00074 0.00117 0.00181 0.00450 Eigenvalues --- 0.00556 0.01283 0.01369 0.01438 0.01586 Eigenvalues --- 0.01684 0.01889 0.02088 0.02164 0.02232 Eigenvalues --- 0.02572 0.02671 0.03113 0.03277 0.03687 Eigenvalues --- 0.04019 0.04177 0.04604 0.04683 0.04980 Eigenvalues --- 0.05214 0.05259 0.05736 0.05929 0.06432 Eigenvalues --- 0.06926 0.07206 0.08920 0.09301 0.11245 Eigenvalues --- 0.11867 0.12409 0.12635 0.15502 0.16446 Eigenvalues --- 0.18395 0.18765 0.23391 0.24257 0.26977 Eigenvalues --- 0.27590 0.29684 0.30284 0.30934 0.32203 Eigenvalues --- 0.32449 0.32893 0.34655 0.35311 0.35348 Eigenvalues --- 0.35482 0.35591 0.36625 0.38241 0.38423 Eigenvalues --- 0.41404 0.41861 0.44036 Eigenvectors required to have negative eigenvalues: R8 R16 D79 D77 D86 1 -0.56390 -0.56378 -0.17321 0.17319 0.14533 D83 D73 D75 R19 D11 1 -0.14530 -0.11689 0.11687 0.11455 -0.11107 RFO step: Lambda0=2.321769257D-07 Lambda=-1.58621842D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00707033 RMS(Int)= 0.00005976 Iteration 2 RMS(Cart)= 0.00005138 RMS(Int)= 0.00003287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65947 -0.00008 0.00000 0.00086 0.00085 2.66032 R2 2.61979 0.00055 0.00000 0.00042 0.00042 2.62021 R3 2.05652 0.00002 0.00000 0.00007 0.00007 2.05659 R4 2.61981 0.00055 0.00000 0.00041 0.00040 2.62021 R5 2.05652 0.00002 0.00000 0.00007 0.00007 2.05659 R6 2.86247 0.00006 0.00000 0.00067 0.00065 2.86312 R7 2.05796 0.00001 0.00000 0.00008 0.00008 2.05805 R8 4.36261 0.00046 0.00000 0.01352 0.01354 4.37615 R9 2.94466 0.00001 0.00000 -0.00009 -0.00011 2.94455 R10 2.07057 0.00008 0.00000 -0.00028 -0.00032 2.07026 R11 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R12 2.86245 0.00006 0.00000 0.00069 0.00067 2.86312 R13 2.07057 0.00008 0.00000 -0.00028 -0.00032 2.07026 R14 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R15 2.05796 0.00001 0.00000 0.00009 0.00009 2.05805 R16 4.36326 0.00046 0.00000 0.01296 0.01298 4.37624 R17 4.42921 0.00044 0.00000 0.00942 0.00940 4.43861 R18 4.42914 0.00044 0.00000 0.00947 0.00945 4.43859 R19 2.62300 0.00050 0.00000 0.00203 0.00211 2.62510 R20 2.03534 0.00007 0.00000 0.00039 0.00039 2.03573 R21 2.63180 0.00026 0.00000 0.00034 0.00039 2.63219 R22 2.03535 0.00007 0.00000 0.00038 0.00038 2.03573 R23 2.63184 0.00026 0.00000 0.00030 0.00035 2.63220 R24 2.07576 0.00001 0.00000 -0.00083 -0.00083 2.07493 R25 2.07493 0.00013 0.00000 0.00128 0.00129 2.07622 R26 2.69183 -0.00005 0.00000 0.00004 0.00001 2.69184 R27 2.69181 -0.00004 0.00000 0.00006 0.00003 2.69184 A1 2.06746 -0.00005 0.00000 -0.00002 -0.00002 2.06744 A2 2.09104 0.00001 0.00000 -0.00051 -0.00051 2.09053 A3 2.09972 0.00002 0.00000 -0.00034 -0.00035 2.09937 A4 2.06743 -0.00005 0.00000 0.00000 0.00001 2.06743 A5 2.09104 0.00001 0.00000 -0.00051 -0.00052 2.09053 A6 2.09974 0.00002 0.00000 -0.00036 -0.00036 2.09938 A7 2.09916 -0.00007 0.00000 -0.00030 -0.00030 2.09886 A8 2.08191 -0.00006 0.00000 -0.00107 -0.00109 2.08082 A9 1.72497 0.00038 0.00000 0.00249 0.00250 1.72747 A10 2.01820 0.00001 0.00000 -0.00172 -0.00171 2.01649 A11 1.63689 -0.00018 0.00000 -0.00147 -0.00147 1.63542 A12 1.73306 0.00004 0.00000 0.00609 0.00609 1.73915 A13 1.96739 0.00003 0.00000 0.00014 0.00015 1.96753 A14 1.91489 -0.00001 0.00000 -0.00393 -0.00395 1.91094 A15 1.87825 -0.00002 0.00000 0.00124 0.00125 1.87950 A16 1.94689 -0.00001 0.00000 0.00205 0.00205 1.94894 A17 1.90702 0.00000 0.00000 0.00026 0.00025 1.90727 A18 1.84400 0.00001 0.00000 0.00026 0.00027 1.84427 A19 1.96738 0.00003 0.00000 0.00015 0.00015 1.96753 A20 1.94690 -0.00001 0.00000 0.00204 0.00204 1.94894 A21 1.90702 0.00000 0.00000 0.00026 0.00025 1.90727 A22 1.91486 -0.00001 0.00000 -0.00391 -0.00393 1.91094 A23 1.87829 -0.00002 0.00000 0.00121 0.00122 1.87951 A24 1.84399 0.00001 0.00000 0.00027 0.00028 1.84427 A25 2.09922 -0.00007 0.00000 -0.00035 -0.00035 2.09887 A26 2.08193 -0.00006 0.00000 -0.00108 -0.00111 2.08082 A27 1.72485 0.00038 0.00000 0.00260 0.00261 1.72746 A28 2.01822 0.00001 0.00000 -0.00173 -0.00173 2.01649 A29 1.63673 -0.00018 0.00000 -0.00134 -0.00134 1.63539 A30 1.73313 0.00004 0.00000 0.00604 0.00604 1.73916 A31 2.15743 0.00012 0.00000 -0.00162 -0.00163 2.15580 A32 2.15750 0.00012 0.00000 -0.00167 -0.00168 2.15582 A33 1.86527 -0.00007 0.00000 -0.00097 -0.00098 1.86429 A34 1.54467 0.00013 0.00000 -0.00044 -0.00047 1.54420 A35 1.84605 0.00038 0.00000 0.01880 0.01882 1.86487 A36 2.22642 -0.00023 0.00000 -0.00763 -0.00763 2.21879 A37 1.90326 -0.00009 0.00000 -0.00086 -0.00095 1.90231 A38 1.99542 0.00009 0.00000 -0.00078 -0.00084 1.99458 A39 1.86538 -0.00007 0.00000 -0.00107 -0.00107 1.86431 A40 1.54482 0.00013 0.00000 -0.00057 -0.00060 1.54422 A41 1.84605 0.00038 0.00000 0.01879 0.01882 1.86487 A42 2.22635 -0.00023 0.00000 -0.00756 -0.00757 2.21878 A43 1.90323 -0.00009 0.00000 -0.00083 -0.00092 1.90231 A44 1.99537 0.00009 0.00000 -0.00073 -0.00079 1.99458 A45 1.92438 0.00000 0.00000 -0.00353 -0.00358 1.92079 A46 1.91585 0.00000 0.00000 0.00025 0.00028 1.91613 A47 1.91586 0.00000 0.00000 0.00024 0.00027 1.91613 A48 1.91570 -0.00009 0.00000 0.00221 0.00229 1.91799 A49 1.91571 -0.00009 0.00000 0.00220 0.00228 1.91800 A50 1.87573 0.00019 0.00000 -0.00128 -0.00146 1.87428 A51 1.05673 -0.00011 0.00000 -0.00051 -0.00051 1.05622 A52 1.81096 0.00005 0.00000 0.01244 0.01242 1.82338 A53 1.81093 0.00005 0.00000 0.01247 0.01244 1.82337 A54 1.86662 -0.00002 0.00000 -0.00099 -0.00114 1.86548 A55 1.86663 -0.00002 0.00000 -0.00100 -0.00115 1.86548 D1 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 2.90420 -0.00013 0.00000 -0.00414 -0.00414 2.90007 D3 -2.90417 0.00013 0.00000 0.00410 0.00410 -2.90007 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.60032 0.00016 0.00000 0.00035 0.00035 0.60067 D6 -2.98812 -0.00012 0.00000 -0.00805 -0.00805 -2.99617 D7 -1.13914 0.00015 0.00000 0.00042 0.00042 -1.13872 D8 -2.77987 0.00003 0.00000 -0.00384 -0.00384 -2.78371 D9 -0.08513 -0.00026 0.00000 -0.01224 -0.01224 -0.09737 D10 1.76386 0.00002 0.00000 -0.00377 -0.00377 1.76009 D11 -0.60047 -0.00016 0.00000 -0.00022 -0.00022 -0.60069 D12 2.98821 0.00012 0.00000 0.00798 0.00797 2.99618 D13 1.13923 -0.00015 0.00000 -0.00050 -0.00050 1.13874 D14 2.77978 -0.00003 0.00000 0.00392 0.00392 2.78369 D15 0.08528 0.00026 0.00000 0.01211 0.01211 0.09739 D16 -1.76370 -0.00002 0.00000 0.00364 0.00364 -1.76006 D17 0.56881 0.00017 0.00000 0.00019 0.00019 0.56900 D18 2.74984 0.00017 0.00000 -0.00002 -0.00002 2.74982 D19 -1.53515 0.00017 0.00000 -0.00105 -0.00105 -1.53620 D20 -3.00431 -0.00012 0.00000 -0.00758 -0.00758 -3.01189 D21 -0.82328 -0.00012 0.00000 -0.00779 -0.00779 -0.83107 D22 1.17491 -0.00012 0.00000 -0.00882 -0.00882 1.16609 D23 -1.22056 -0.00015 0.00000 -0.00177 -0.00178 -1.22235 D24 0.96046 -0.00016 0.00000 -0.00198 -0.00199 0.95847 D25 2.95866 -0.00016 0.00000 -0.00302 -0.00303 2.95564 D26 -0.98722 0.00009 0.00000 0.00079 0.00079 -0.98643 D27 1.26431 -0.00012 0.00000 -0.00771 -0.00772 1.25659 D28 -3.01369 0.00005 0.00000 -0.00672 -0.00673 -3.02041 D29 1.13227 0.00005 0.00000 0.00058 0.00058 1.13285 D30 -2.89937 -0.00016 0.00000 -0.00792 -0.00793 -2.90730 D31 -0.89419 0.00001 0.00000 -0.00693 -0.00694 -0.90113 D32 -3.11315 0.00003 0.00000 -0.00054 -0.00054 -3.11369 D33 -0.86161 -0.00018 0.00000 -0.00904 -0.00905 -0.87067 D34 1.14357 -0.00001 0.00000 -0.00805 -0.00806 1.13551 D35 -0.00017 0.00000 0.00000 0.00014 0.00014 -0.00003 D36 2.16328 -0.00001 0.00000 -0.00335 -0.00337 2.15991 D37 -2.08760 0.00000 0.00000 -0.00166 -0.00167 -2.08927 D38 -2.16363 0.00001 0.00000 0.00364 0.00366 -2.15997 D39 -0.00019 0.00000 0.00000 0.00016 0.00016 -0.00003 D40 2.03212 0.00001 0.00000 0.00185 0.00185 2.03397 D41 2.08723 0.00000 0.00000 0.00196 0.00197 2.08920 D42 -2.03251 -0.00001 0.00000 -0.00152 -0.00153 -2.03404 D43 -0.00020 0.00000 0.00000 0.00017 0.00017 -0.00004 D44 -1.77326 -0.00012 0.00000 0.00073 0.00075 -1.77251 D45 0.41954 -0.00011 0.00000 -0.00051 -0.00050 0.41904 D46 2.48989 -0.00011 0.00000 0.00104 0.00106 2.49095 D47 -0.56852 -0.00017 0.00000 -0.00043 -0.00043 -0.56895 D48 3.00437 0.00012 0.00000 0.00754 0.00754 3.01191 D49 1.22062 0.00015 0.00000 0.00173 0.00174 1.22236 D50 -2.74954 -0.00017 0.00000 -0.00022 -0.00022 -2.74977 D51 0.82335 0.00012 0.00000 0.00774 0.00775 0.83109 D52 -0.96040 0.00016 0.00000 0.00194 0.00195 -0.95845 D53 1.53545 -0.00017 0.00000 0.00080 0.00080 1.53626 D54 -1.17484 0.00012 0.00000 0.00877 0.00877 -1.16607 D55 -2.95859 0.00016 0.00000 0.00297 0.00297 -2.95562 D56 -0.41926 0.00011 0.00000 0.00028 0.00027 -0.41899 D57 1.77353 0.00012 0.00000 -0.00095 -0.00097 1.77255 D58 -2.48960 0.00011 0.00000 -0.00128 -0.00130 -2.49090 D59 0.98720 -0.00009 0.00000 -0.00077 -0.00078 0.98642 D60 -1.26434 0.00012 0.00000 0.00773 0.00774 -1.25660 D61 3.01365 -0.00005 0.00000 0.00675 0.00675 3.02040 D62 -1.13230 -0.00005 0.00000 -0.00057 -0.00056 -1.13286 D63 2.89934 0.00016 0.00000 0.00794 0.00795 2.90729 D64 0.89415 -0.00001 0.00000 0.00696 0.00696 0.90112 D65 3.11312 -0.00003 0.00000 0.00056 0.00056 3.11368 D66 0.86158 0.00018 0.00000 0.00906 0.00907 0.87066 D67 -1.14361 0.00001 0.00000 0.00808 0.00809 -1.13552 D68 -0.45405 0.00013 0.00000 0.00095 0.00094 -0.45311 D69 1.26014 0.00015 0.00000 0.00868 0.00867 1.26882 D70 0.45393 -0.00013 0.00000 -0.00085 -0.00084 0.45309 D71 -1.26033 -0.00015 0.00000 -0.00853 -0.00852 -1.26885 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -1.77122 -0.00001 0.00000 0.00520 0.00521 -1.76601 D74 1.98802 0.00036 0.00000 0.02093 0.02093 2.00896 D75 1.77096 0.00001 0.00000 -0.00496 -0.00497 1.76599 D76 -0.00026 0.00000 0.00000 0.00023 0.00023 -0.00003 D77 -2.52420 0.00037 0.00000 0.01597 0.01596 -2.50824 D78 -1.98799 -0.00036 0.00000 -0.02096 -0.02097 -2.00895 D79 2.52398 -0.00037 0.00000 -0.01577 -0.01576 2.50822 D80 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D81 -1.92261 0.00007 0.00000 0.01268 0.01262 -1.90999 D82 0.07787 0.00014 0.00000 0.02072 0.02073 0.09859 D83 2.69172 -0.00029 0.00000 0.00437 0.00434 2.69606 D84 1.92266 -0.00007 0.00000 -0.01272 -0.01266 1.90999 D85 -0.07793 -0.00014 0.00000 -0.02067 -0.02067 -0.09860 D86 -2.69152 0.00029 0.00000 -0.00455 -0.00452 -2.69604 D87 2.59589 0.00005 0.00000 -0.00158 -0.00163 2.59426 D88 -2.59590 -0.00005 0.00000 0.00159 0.00164 -2.59426 D89 -1.57466 -0.00001 0.00000 -0.00211 -0.00210 -1.57677 D90 -0.48327 -0.00011 0.00000 0.00106 0.00117 -0.48210 D91 0.48323 0.00011 0.00000 -0.00104 -0.00114 0.48209 D92 1.57463 0.00001 0.00000 0.00214 0.00213 1.57676 D93 -2.20751 -0.00035 0.00000 -0.03285 -0.03281 -2.24031 D94 1.95791 -0.00029 0.00000 -0.03003 -0.03001 1.92791 D95 -0.12467 -0.00024 0.00000 -0.03317 -0.03319 -0.15785 D96 2.20753 0.00035 0.00000 0.03283 0.03279 2.24032 D97 -1.95788 0.00029 0.00000 0.03001 0.02998 -1.92790 D98 0.12469 0.00024 0.00000 0.03314 0.03316 0.15786 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.036358 0.001800 NO RMS Displacement 0.007058 0.001200 NO Predicted change in Energy=-8.018814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118664 -0.703525 -0.657104 2 6 0 -2.118507 0.704254 -0.656780 3 6 0 -1.176013 1.364625 0.116621 4 6 0 -0.728728 0.778818 1.440363 5 6 0 -0.728883 -0.779372 1.439997 6 6 0 -1.176324 -1.364467 0.115994 7 1 0 -2.684464 -1.243786 -1.413663 8 1 0 -2.684183 1.244991 -1.413093 9 1 0 -1.073573 2.444790 0.022679 10 1 0 0.254360 1.183127 1.705434 11 1 0 0.254133 -1.184001 1.704845 12 1 0 -1.074121 -2.444610 0.021546 13 1 0 -1.417906 -1.142294 2.215296 14 1 0 -1.417705 1.141514 2.215807 15 6 0 0.739772 -0.694419 -0.998711 16 6 0 0.739904 0.694725 -0.998379 17 6 0 2.430801 -0.000328 0.335618 18 1 0 0.459939 -1.344421 -1.810923 19 1 0 0.460214 1.345160 -1.810294 20 1 0 3.507616 -0.000382 0.120943 21 1 0 2.263122 -0.000571 1.421436 22 8 0 1.822511 -1.148055 -0.249011 23 8 0 1.822735 1.147795 -0.248465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407779 0.000000 3 C 2.400934 1.386554 0.000000 4 C 2.920382 2.516953 1.515099 0.000000 5 C 2.516958 2.920390 2.558901 1.558190 0.000000 6 C 1.386553 2.400936 2.729092 2.558899 1.515099 7 H 1.088299 2.165189 3.379498 4.007655 3.490467 8 H 2.165189 1.088298 2.151491 3.490463 4.007663 9 H 3.386179 2.140798 1.089071 2.214545 3.538760 10 H 3.843473 3.382288 2.145516 1.095532 2.211023 11 H 3.382282 3.843462 3.326150 2.211024 1.095532 12 H 2.140797 3.386180 3.811783 3.538760 2.214545 13 H 2.989024 3.485600 3.278352 2.183154 1.098887 14 H 3.485560 2.988993 2.124800 1.098887 2.183153 15 C 2.878790 3.200462 3.025535 3.205620 2.848063 16 C 3.200466 2.878766 2.315757 2.848054 3.205617 17 C 4.709311 4.709298 3.862663 3.436590 3.436592 18 H 2.896764 3.489628 3.705496 4.061026 3.507287 19 H 3.489637 2.896749 2.527968 3.507292 4.061033 20 H 5.723180 5.723165 4.878488 4.504956 4.504959 21 H 4.900462 4.900452 3.923513 3.091759 3.091759 22 O 3.987105 4.373665 3.929173 3.616026 3.081929 23 O 4.373671 3.987084 3.028662 3.081922 3.616024 6 7 8 9 10 6 C 0.000000 7 H 2.151488 0.000000 8 H 3.379499 2.488777 0.000000 9 H 3.811785 4.273598 2.468810 0.000000 10 H 3.326171 4.924974 4.285333 2.487341 0.000000 11 H 2.145512 4.285326 4.924961 4.214334 2.367128 12 H 1.089071 2.468807 4.273598 4.889400 4.214358 13 H 2.124804 3.844973 4.524134 4.218211 2.909298 14 H 3.278325 4.524090 3.844943 2.574251 1.748718 15 C 2.315805 3.492761 3.956828 3.766442 3.327642 16 C 3.025563 3.956840 3.492728 2.719188 2.790143 17 C 3.862701 5.547261 5.547240 4.284526 2.830875 18 H 2.527997 3.170996 4.092533 4.480165 4.335381 19 H 3.705526 4.092549 3.170968 2.630870 3.525476 20 H 4.878529 6.499456 6.499430 5.193825 3.807228 21 H 3.923542 5.836264 5.836249 4.366904 2.348813 22 O 3.028709 4.656007 5.233741 4.622732 3.422479 23 O 3.929204 5.233755 4.655976 3.185014 2.505747 11 12 13 14 15 11 H 0.000000 12 H 2.487346 0.000000 13 H 1.748717 2.574248 0.000000 14 H 2.909320 4.218188 2.283808 0.000000 15 C 2.790117 2.719246 3.896922 4.284680 0.000000 16 C 3.327613 3.766478 4.284681 3.896908 1.389144 17 C 2.830856 4.284580 4.432811 4.432822 2.263134 18 H 3.525439 2.630912 4.447201 5.091167 1.077264 19 H 4.335359 4.480198 5.091183 4.447195 2.212850 20 H 3.807211 5.193885 5.472755 5.472767 3.065334 21 H 2.348801 4.366945 3.934935 3.934956 2.942640 22 O 2.505724 3.185079 4.071012 4.670809 1.392896 23 O 3.422456 4.622775 4.670800 4.071011 2.264824 16 17 18 19 20 16 C 0.000000 17 C 2.263135 0.000000 18 H 2.212854 3.209131 0.000000 19 H 1.077264 3.209126 2.689582 0.000000 20 H 3.065336 1.098006 3.850569 3.850561 0.000000 21 H 2.942641 1.098688 3.937708 3.937709 1.800013 22 O 2.264825 1.424460 2.082002 3.241849 2.072100 23 O 1.392899 1.424458 3.241856 2.082001 2.072099 21 22 23 21 H 0.000000 22 O 2.073945 0.000000 23 O 2.073946 2.295850 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 -2.109943 -0.703863 -0.725995 2 6 0 -2.109922 0.703916 -0.725975 3 6 0 -1.193954 1.364545 0.078453 4 6 0 -0.791260 0.779067 1.416579 5 6 0 -0.791265 -0.779123 1.416550 6 6 0 -1.194001 -1.364547 0.078415 7 1 0 -2.650005 -1.244342 -1.500985 8 1 0 -2.649965 1.244434 -1.500951 9 1 0 -1.088516 2.444699 -0.012238 10 1 0 0.182350 1.183528 1.714381 11 1 0 0.182353 -1.183600 1.714304 12 1 0 -1.088592 -2.444701 -0.012316 13 1 0 -1.505867 -1.141943 2.168386 14 1 0 -1.505887 1.141865 2.168402 15 6 0 0.758340 -0.694557 -0.971553 16 6 0 0.758337 0.694588 -0.971522 17 6 0 2.403609 -0.000014 0.418583 18 1 0 0.505961 -1.344761 -1.792550 19 1 0 0.505975 1.344820 -1.792503 20 1 0 3.487018 -0.000011 0.240139 21 1 0 2.199611 -0.000039 1.498166 22 8 0 1.815369 -1.147927 -0.185865 23 8 0 1.815371 1.147923 -0.185815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101346 1.0129996 0.9488843 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 650.5670213632 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 0.000055 0.002029 -0.000015 Ang= 0.23 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) = -500.488668907 A.U. after 10 cycles NFock= 10 Conv=0.80D-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= 2.54D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.79D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.06D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 9.90D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.83D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.27 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. Calling FoFJK, ICntrl= 100127 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 -0.000001887 -0.000014708 0.000002244 2 6 -0.000002150 0.000014615 0.000002222 3 6 -0.000026946 0.000007989 0.000000678 4 6 -0.000012386 -0.000004106 0.000010056 5 6 -0.000012419 0.000003939 0.000009695 6 6 -0.000026566 -0.000007603 0.000000703 7 1 0.000001114 0.000000312 -0.000001499 8 1 0.000001083 -0.000000283 -0.000001489 9 1 -0.000001684 0.000000686 0.000004627 10 1 -0.000000924 0.000003138 0.000006686 11 1 -0.000000882 -0.000003240 0.000006936 12 1 -0.000001595 -0.000000620 0.000004580 13 1 -0.000002819 -0.000001521 -0.000002550 14 1 -0.000002761 0.000001574 -0.000002489 15 6 0.000023324 0.000014702 0.000003354 16 6 0.000023133 -0.000014697 0.000003378 17 6 0.000019920 -0.000000152 -0.000036576 18 1 -0.000004968 0.000004263 -0.000002615 19 1 -0.000004875 -0.000004212 -0.000002695 20 1 -0.000000407 -0.000000040 -0.000004872 21 1 -0.000015196 0.000000091 -0.000021436 22 8 0.000024908 -0.000001712 0.000010657 23 8 0.000024983 0.000001587 0.000010404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036576 RMS 0.000010964 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034433 RMS 0.000006356 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.03185 0.00088 0.00111 0.00177 0.00431 Eigenvalues --- 0.00510 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02138 0.02234 Eigenvalues --- 0.02573 0.02660 0.03099 0.03272 0.03676 Eigenvalues --- 0.03991 0.04145 0.04596 0.04651 0.04938 Eigenvalues --- 0.05187 0.05246 0.05743 0.05913 0.06426 Eigenvalues --- 0.06815 0.07163 0.08899 0.09285 0.11252 Eigenvalues --- 0.11861 0.12443 0.12617 0.15479 0.16311 Eigenvalues --- 0.18365 0.18743 0.23370 0.24271 0.26918 Eigenvalues --- 0.27589 0.29673 0.30154 0.30789 0.32285 Eigenvalues --- 0.32448 0.32889 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38196 0.38373 Eigenvalues --- 0.41343 0.41750 0.43952 Eigenvectors required to have negative eigenvalues: R8 R16 D79 D77 D86 1 -0.56533 -0.56531 -0.16972 0.16972 0.14496 D83 D73 D75 R19 D11 1 -0.14496 -0.11837 0.11836 0.11428 -0.11058 RFO step: Lambda0=4.958858079D-08 Lambda=-2.47270618D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045227 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66032 0.00001 0.00000 -0.00004 -0.00004 2.66027 R2 2.62021 0.00000 0.00000 0.00009 0.00009 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62021 0.00000 0.00000 0.00009 0.00009 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86312 0.00000 0.00000 0.00004 0.00004 2.86317 R7 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37615 0.00003 0.00000 -0.00025 -0.00025 4.37590 R9 2.94455 0.00000 0.00000 -0.00001 -0.00001 2.94454 R10 2.07026 0.00001 0.00000 0.00003 0.00003 2.07028 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.86312 0.00000 0.00000 0.00004 0.00004 2.86317 R13 2.07026 0.00001 0.00000 0.00003 0.00003 2.07028 R14 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37624 0.00003 0.00000 -0.00034 -0.00034 4.37590 R17 4.43861 0.00001 0.00000 0.00251 0.00251 4.44113 R18 4.43859 0.00001 0.00000 0.00254 0.00254 4.44113 R19 2.62510 0.00000 0.00000 0.00015 0.00015 2.62525 R20 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R21 2.63219 0.00001 0.00000 0.00001 0.00001 2.63220 R22 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R23 2.63220 0.00001 0.00000 0.00001 0.00001 2.63220 R24 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R25 2.07622 0.00001 0.00000 -0.00004 -0.00004 2.07618 R26 2.69184 -0.00002 0.00000 -0.00005 -0.00005 2.69179 R27 2.69184 -0.00002 0.00000 -0.00004 -0.00004 2.69179 A1 2.06744 0.00000 0.00000 -0.00003 -0.00003 2.06741 A2 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A3 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A4 2.06743 0.00000 0.00000 -0.00002 -0.00002 2.06741 A5 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A6 2.09938 0.00000 0.00000 0.00001 0.00001 2.09938 A7 2.09886 0.00000 0.00000 -0.00008 -0.00008 2.09878 A8 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A9 1.72747 0.00000 0.00000 -0.00013 -0.00013 1.72734 A10 2.01649 0.00000 0.00000 -0.00005 -0.00005 2.01644 A11 1.63542 0.00000 0.00000 0.00037 0.00037 1.63578 A12 1.73915 0.00000 0.00000 0.00009 0.00009 1.73924 A13 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A14 1.91094 0.00000 0.00000 0.00006 0.00006 1.91100 A15 1.87950 0.00000 0.00000 -0.00004 -0.00004 1.87947 A16 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94893 A17 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A18 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A19 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A20 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94893 A21 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A22 1.91094 0.00000 0.00000 0.00006 0.00006 1.91100 A23 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.09887 0.00000 0.00000 -0.00009 -0.00009 2.09878 A26 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A27 1.72746 0.00000 0.00000 -0.00012 -0.00012 1.72734 A28 2.01649 0.00000 0.00000 -0.00005 -0.00005 2.01644 A29 1.63539 0.00000 0.00000 0.00039 0.00039 1.63578 A30 1.73916 0.00000 0.00000 0.00007 0.00007 1.73924 A31 2.15580 0.00000 0.00000 -0.00013 -0.00013 2.15568 A32 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A33 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A34 1.54420 0.00000 0.00000 -0.00007 -0.00007 1.54413 A35 1.86487 0.00001 0.00000 0.00070 0.00070 1.86557 A36 2.21879 0.00000 0.00000 -0.00025 -0.00025 2.21853 A37 1.90231 0.00000 0.00000 -0.00003 -0.00003 1.90228 A38 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A39 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86429 A40 1.54422 0.00000 0.00000 -0.00008 -0.00008 1.54413 A41 1.86487 0.00001 0.00000 0.00070 0.00070 1.86557 A42 2.21878 0.00000 0.00000 -0.00025 -0.00025 2.21853 A43 1.90231 0.00000 0.00000 -0.00003 -0.00003 1.90228 A44 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A45 1.92079 0.00001 0.00000 0.00013 0.00013 1.92092 A46 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A47 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A48 1.91799 -0.00001 0.00000 -0.00011 -0.00011 1.91789 A49 1.91800 -0.00001 0.00000 -0.00011 -0.00011 1.91789 A50 1.87428 0.00002 0.00000 0.00004 0.00004 1.87432 A51 1.05622 0.00000 0.00000 -0.00068 -0.00068 1.05554 A52 1.82338 0.00002 0.00000 0.00061 0.00061 1.82399 A53 1.82337 0.00002 0.00000 0.00062 0.00062 1.82399 A54 1.86548 -0.00001 0.00000 -0.00004 -0.00004 1.86544 A55 1.86548 -0.00001 0.00000 -0.00004 -0.00004 1.86544 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90002 D3 -2.90007 0.00000 0.00000 0.00004 0.00004 -2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.60067 0.00000 0.00000 0.00025 0.00025 0.60093 D6 -2.99617 0.00000 0.00000 -0.00012 -0.00012 -2.99630 D7 -1.13872 0.00000 0.00000 -0.00011 -0.00011 -1.13883 D8 -2.78371 0.00000 0.00000 0.00021 0.00021 -2.78350 D9 -0.09737 0.00000 0.00000 -0.00017 -0.00017 -0.09754 D10 1.76009 0.00000 0.00000 -0.00016 -0.00016 1.75993 D11 -0.60069 0.00000 0.00000 -0.00023 -0.00023 -0.60093 D12 2.99618 0.00000 0.00000 0.00011 0.00011 2.99630 D13 1.13874 0.00000 0.00000 0.00009 0.00009 1.13883 D14 2.78369 0.00000 0.00000 -0.00019 -0.00019 2.78350 D15 0.09739 0.00000 0.00000 0.00015 0.00015 0.09754 D16 -1.76006 0.00000 0.00000 0.00013 0.00013 -1.75993 D17 0.56900 0.00000 0.00000 0.00021 0.00021 0.56921 D18 2.74982 0.00000 0.00000 0.00022 0.00022 2.75004 D19 -1.53620 0.00000 0.00000 0.00023 0.00023 -1.53597 D20 -3.01189 0.00000 0.00000 -0.00011 -0.00011 -3.01200 D21 -0.83107 0.00000 0.00000 -0.00011 -0.00011 -0.83118 D22 1.16609 0.00000 0.00000 -0.00009 -0.00009 1.16600 D23 -1.22235 0.00000 0.00000 0.00016 0.00016 -1.22219 D24 0.95847 0.00000 0.00000 0.00017 0.00017 0.95864 D25 2.95564 0.00000 0.00000 0.00018 0.00018 2.95582 D26 -0.98643 0.00000 0.00000 -0.00009 -0.00009 -0.98652 D27 1.25659 0.00000 0.00000 -0.00038 -0.00038 1.25622 D28 -3.02041 0.00000 0.00000 -0.00039 -0.00039 -3.02080 D29 1.13285 0.00000 0.00000 -0.00011 -0.00011 1.13274 D30 -2.90730 0.00000 0.00000 -0.00041 -0.00041 -2.90771 D31 -0.90113 0.00000 0.00000 -0.00042 -0.00042 -0.90154 D32 -3.11369 0.00000 0.00000 -0.00007 -0.00007 -3.11376 D33 -0.87067 0.00000 0.00000 -0.00036 -0.00036 -0.87103 D34 1.13551 0.00000 0.00000 -0.00037 -0.00037 1.13514 D35 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D36 2.15991 -0.00001 0.00000 0.00008 0.00008 2.15999 D37 -2.08927 0.00000 0.00000 0.00008 0.00008 -2.08918 D38 -2.15997 0.00001 0.00000 -0.00002 -0.00002 -2.15999 D39 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D40 2.03397 0.00000 0.00000 0.00004 0.00004 2.03401 D41 2.08920 0.00000 0.00000 -0.00002 -0.00002 2.08918 D42 -2.03404 0.00000 0.00000 0.00003 0.00003 -2.03401 D43 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D44 -1.77251 0.00001 0.00000 0.00127 0.00127 -1.77124 D45 0.41904 0.00000 0.00000 0.00127 0.00127 0.42031 D46 2.49095 0.00001 0.00000 0.00128 0.00128 2.49223 D47 -0.56895 0.00000 0.00000 -0.00026 -0.00026 -0.56921 D48 3.01191 0.00000 0.00000 0.00010 0.00010 3.01200 D49 1.22236 0.00000 0.00000 -0.00017 -0.00017 1.22219 D50 -2.74977 0.00000 0.00000 -0.00027 -0.00027 -2.75003 D51 0.83109 0.00000 0.00000 0.00008 0.00008 0.83118 D52 -0.95845 0.00000 0.00000 -0.00019 -0.00019 -0.95864 D53 1.53626 0.00000 0.00000 -0.00028 -0.00028 1.53597 D54 -1.16607 0.00000 0.00000 0.00007 0.00007 -1.16600 D55 -2.95562 0.00000 0.00000 -0.00020 -0.00020 -2.95582 D56 -0.41899 0.00000 0.00000 -0.00132 -0.00132 -0.42031 D57 1.77255 -0.00001 0.00000 -0.00131 -0.00131 1.77124 D58 -2.49090 -0.00001 0.00000 -0.00133 -0.00133 -2.49223 D59 0.98642 0.00000 0.00000 0.00009 0.00009 0.98652 D60 -1.25660 0.00000 0.00000 0.00039 0.00039 -1.25622 D61 3.02040 0.00000 0.00000 0.00040 0.00040 3.02080 D62 -1.13286 0.00000 0.00000 0.00012 0.00012 -1.13274 D63 2.90729 0.00000 0.00000 0.00042 0.00042 2.90771 D64 0.90112 0.00000 0.00000 0.00043 0.00043 0.90154 D65 3.11368 0.00000 0.00000 0.00007 0.00007 3.11376 D66 0.87066 0.00000 0.00000 0.00037 0.00037 0.87102 D67 -1.13552 0.00000 0.00000 0.00038 0.00038 -1.13514 D68 -0.45311 0.00000 0.00000 -0.00132 -0.00132 -0.45443 D69 1.26882 0.00000 0.00000 -0.00104 -0.00104 1.26778 D70 0.45309 0.00000 0.00000 0.00134 0.00134 0.45443 D71 -1.26885 -0.00001 0.00000 0.00107 0.00107 -1.26778 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -1.76601 0.00001 0.00000 0.00023 0.00023 -1.76578 D74 2.00896 0.00001 0.00000 0.00080 0.00080 2.00976 D75 1.76599 -0.00001 0.00000 -0.00021 -0.00021 1.76578 D76 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D77 -2.50824 0.00000 0.00000 0.00059 0.00059 -2.50765 D78 -2.00895 -0.00001 0.00000 -0.00080 -0.00080 -2.00976 D79 2.50822 0.00000 0.00000 -0.00057 -0.00057 2.50765 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -1.90999 -0.00001 0.00000 -0.00001 -0.00001 -1.91000 D82 0.09859 0.00000 0.00000 0.00034 0.00034 0.09893 D83 2.69606 -0.00001 0.00000 -0.00025 -0.00025 2.69581 D84 1.90999 0.00001 0.00000 0.00000 0.00000 1.91000 D85 -0.09860 0.00000 0.00000 -0.00033 -0.00033 -0.09893 D86 -2.69604 0.00001 0.00000 0.00023 0.00023 -2.69580 D87 2.59426 0.00000 0.00000 0.00026 0.00026 2.59452 D88 -2.59426 0.00000 0.00000 -0.00026 -0.00026 -2.59452 D89 -1.57677 0.00000 0.00000 0.00030 0.00030 -1.57647 D90 -0.48210 0.00000 0.00000 -0.00021 -0.00021 -0.48231 D91 0.48209 0.00000 0.00000 0.00022 0.00022 0.48231 D92 1.57676 0.00000 0.00000 -0.00029 -0.00029 1.57647 D93 -2.24031 0.00000 0.00000 -0.00061 -0.00061 -2.24093 D94 1.92791 -0.00001 0.00000 -0.00072 -0.00072 1.92719 D95 -0.15785 0.00000 0.00000 -0.00055 -0.00055 -0.15840 D96 2.24032 0.00000 0.00000 0.00061 0.00061 2.24093 D97 -1.92790 0.00001 0.00000 0.00071 0.00071 -1.92719 D98 0.15786 0.00000 0.00000 0.00055 0.00055 0.15840 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001756 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-9.884098D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3158 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,15) 2.3158 -DE/DX = 0.0 ! ! R17 R(10,21) 2.3488 -DE/DX = 0.0 ! ! R18 R(11,21) 2.3488 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3891 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0773 -DE/DX = 0.0 ! ! R21 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.098 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0987 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4245 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4245 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4555 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7783 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2853 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4552 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7783 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2854 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2558 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2221 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9768 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5361 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7026 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.646 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7314 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4888 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.6876 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.6662 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.2785 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6688 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7313 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.6662 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.2785 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4886 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.6879 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6688 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2564 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2222 -DE/DX = 0.0 ! ! A27 A(1,6,15) 98.9759 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5362 -DE/DX = 0.0 ! ! A29 A(5,6,15) 93.7011 -DE/DX = 0.0 ! ! A30 A(12,6,15) 99.6468 -DE/DX = 0.0 ! ! A31 A(4,10,21) 123.5183 -DE/DX = 0.0 ! ! A32 A(5,11,21) 123.5193 -DE/DX = 0.0 ! ! A33 A(6,15,16) 106.8161 -DE/DX = 0.0 ! ! A34 A(6,15,18) 88.4762 -DE/DX = 0.0 ! ! A35 A(6,15,22) 106.8493 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.1272 -DE/DX = 0.0 ! ! A37 A(16,15,22) 108.9944 -DE/DX = 0.0 ! ! A38 A(18,15,22) 114.2812 -DE/DX = 0.0 ! ! A39 A(3,16,15) 106.817 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.477 -DE/DX = 0.0 ! ! A41 A(3,16,23) 106.849 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.1267 -DE/DX = 0.0 ! ! A43 A(15,16,23) 108.9943 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.281 -DE/DX = 0.0 ! ! A45 A(20,17,21) 110.0534 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.786 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.786 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.8929 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.8931 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.3882 -DE/DX = 0.0 ! ! A51 A(10,21,11) 60.5167 -DE/DX = 0.0 ! ! A52 A(10,21,17) 104.4719 -DE/DX = 0.0 ! ! A53 A(11,21,17) 104.4714 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8842 -DE/DX = 0.0 ! ! A55 A(16,23,17) 106.8842 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.1616 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -166.1616 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.4159 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.6681 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -65.2438 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -159.4947 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.5788 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) 100.8455 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.4171 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.6687 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 65.2449 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 159.4939 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.5798 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -100.8441 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.6013 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 157.553 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -88.018 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.5685 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.6168 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.8122 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -70.0353 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 54.9164 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 169.3454 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) -56.5184 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 71.9976 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -173.0569 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) 64.9078 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -166.5762 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -51.6307 -DE/DX = 0.0 ! ! D32 D(9,3,16,15) -178.4014 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -49.8855 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 65.06 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0017 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 123.7537 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -119.7062 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -123.7573 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.002 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.5381 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 119.7025 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5422 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.002 -DE/DX = 0.0 ! ! D44 D(3,4,10,21) -101.5573 -DE/DX = 0.0 ! ! D45 D(5,4,10,21) 24.0092 -DE/DX = 0.0 ! ! D46 D(14,4,10,21) 142.721 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.5985 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.5696 -DE/DX = 0.0 ! ! D49 D(4,5,6,15) 70.0362 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -157.55 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.6181 -DE/DX = 0.0 ! ! D52 D(11,5,6,15) -54.9153 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 88.021 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -66.8109 -DE/DX = 0.0 ! ! D55 D(13,5,6,15) -169.3443 -DE/DX = 0.0 ! ! D56 D(4,5,11,21) -24.0064 -DE/DX = 0.0 ! ! D57 D(6,5,11,21) 101.5599 -DE/DX = 0.0 ! ! D58 D(13,5,11,21) -142.7182 -DE/DX = 0.0 ! ! D59 D(1,6,15,16) 56.5179 -DE/DX = 0.0 ! ! D60 D(1,6,15,18) -71.9981 -DE/DX = 0.0 ! ! D61 D(1,6,15,22) 173.0564 -DE/DX = 0.0 ! ! D62 D(5,6,15,16) -64.9083 -DE/DX = 0.0 ! ! D63 D(5,6,15,18) 166.5757 -DE/DX = 0.0 ! ! D64 D(5,6,15,22) 51.6301 -DE/DX = 0.0 ! ! D65 D(12,6,15,16) 178.401 -DE/DX = 0.0 ! ! D66 D(12,6,15,18) 49.885 -DE/DX = 0.0 ! ! D67 D(12,6,15,22) -65.0606 -DE/DX = 0.0 ! ! D68 D(4,10,21,11) -25.9614 -DE/DX = 0.0 ! ! D69 D(4,10,21,17) 72.6978 -DE/DX = 0.0 ! ! D70 D(5,11,21,10) 25.9602 -DE/DX = 0.0 ! ! D71 D(5,11,21,17) -72.6999 -DE/DX = 0.0 ! ! D72 D(6,15,16,3) 0.0001 -DE/DX = 0.0 ! ! D73 D(6,15,16,19) -101.185 -DE/DX = 0.0 ! ! D74 D(6,15,16,23) 115.1048 -DE/DX = 0.0 ! ! D75 D(18,15,16,3) 101.1837 -DE/DX = 0.0 ! ! D76 D(18,15,16,19) -0.0015 -DE/DX = 0.0 ! ! D77 D(18,15,16,23) -143.7116 -DE/DX = 0.0 ! ! D78 D(22,15,16,3) -115.1045 -DE/DX = 0.0 ! ! D79 D(22,15,16,19) 143.7104 -DE/DX = 0.0 ! ! D80 D(22,15,16,23) 0.0002 -DE/DX = 0.0 ! ! D81 D(6,15,22,17) -109.4341 -DE/DX = 0.0 ! ! D82 D(16,15,22,17) 5.649 -DE/DX = 0.0 ! ! D83 D(18,15,22,17) 154.4728 -DE/DX = 0.0 ! ! D84 D(3,16,23,17) 109.4346 -DE/DX = 0.0 ! ! D85 D(15,16,23,17) -5.6493 -DE/DX = 0.0 ! ! D86 D(19,16,23,17) -154.4716 -DE/DX = 0.0 ! ! D87 D(20,17,21,10) 148.64 -DE/DX = 0.0 ! ! D88 D(20,17,21,11) -148.6402 -DE/DX = 0.0 ! ! D89 D(22,17,21,10) -90.342 -DE/DX = 0.0 ! ! D90 D(22,17,21,11) -27.6222 -DE/DX = 0.0 ! ! D91 D(23,17,21,10) 27.6219 -DE/DX = 0.0 ! ! D92 D(23,17,21,11) 90.3417 -DE/DX = 0.0 ! ! D93 D(20,17,22,15) -128.3605 -DE/DX = 0.0 ! ! D94 D(21,17,22,15) 110.4608 -DE/DX = 0.0 ! ! D95 D(23,17,22,15) -9.0443 -DE/DX = 0.0 ! ! D96 D(20,17,23,16) 128.3606 -DE/DX = 0.0 ! ! D97 D(21,17,23,16) -110.4606 -DE/DX = 0.0 ! ! D98 D(22,17,23,16) 9.0444 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118664 -0.703525 -0.657104 2 6 0 -2.118507 0.704254 -0.656780 3 6 0 -1.176013 1.364625 0.116621 4 6 0 -0.728728 0.778818 1.440363 5 6 0 -0.728883 -0.779372 1.439997 6 6 0 -1.176324 -1.364467 0.115994 7 1 0 -2.684464 -1.243786 -1.413663 8 1 0 -2.684183 1.244991 -1.413093 9 1 0 -1.073573 2.444790 0.022679 10 1 0 0.254360 1.183127 1.705434 11 1 0 0.254133 -1.184001 1.704845 12 1 0 -1.074121 -2.444610 0.021546 13 1 0 -1.417906 -1.142294 2.215296 14 1 0 -1.417705 1.141514 2.215807 15 6 0 0.739772 -0.694419 -0.998711 16 6 0 0.739904 0.694725 -0.998379 17 6 0 2.430801 -0.000328 0.335618 18 1 0 0.459939 -1.344421 -1.810923 19 1 0 0.460214 1.345160 -1.810294 20 1 0 3.507616 -0.000382 0.120943 21 1 0 2.263122 -0.000571 1.421436 22 8 0 1.822511 -1.148055 -0.249011 23 8 0 1.822735 1.147795 -0.248465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407779 0.000000 3 C 2.400934 1.386554 0.000000 4 C 2.920382 2.516953 1.515099 0.000000 5 C 2.516958 2.920390 2.558901 1.558190 0.000000 6 C 1.386553 2.400936 2.729092 2.558899 1.515099 7 H 1.088299 2.165189 3.379498 4.007655 3.490467 8 H 2.165189 1.088298 2.151491 3.490463 4.007663 9 H 3.386179 2.140798 1.089071 2.214545 3.538760 10 H 3.843473 3.382288 2.145516 1.095532 2.211023 11 H 3.382282 3.843462 3.326150 2.211024 1.095532 12 H 2.140797 3.386180 3.811783 3.538760 2.214545 13 H 2.989024 3.485600 3.278352 2.183154 1.098887 14 H 3.485560 2.988993 2.124800 1.098887 2.183153 15 C 2.878790 3.200462 3.025535 3.205620 2.848063 16 C 3.200466 2.878766 2.315757 2.848054 3.205617 17 C 4.709311 4.709298 3.862663 3.436590 3.436592 18 H 2.896764 3.489628 3.705496 4.061026 3.507287 19 H 3.489637 2.896749 2.527968 3.507292 4.061033 20 H 5.723180 5.723165 4.878488 4.504956 4.504959 21 H 4.900462 4.900452 3.923513 3.091759 3.091759 22 O 3.987105 4.373665 3.929173 3.616026 3.081929 23 O 4.373671 3.987084 3.028662 3.081922 3.616024 6 7 8 9 10 6 C 0.000000 7 H 2.151488 0.000000 8 H 3.379499 2.488777 0.000000 9 H 3.811785 4.273598 2.468810 0.000000 10 H 3.326171 4.924974 4.285333 2.487341 0.000000 11 H 2.145512 4.285326 4.924961 4.214334 2.367128 12 H 1.089071 2.468807 4.273598 4.889400 4.214358 13 H 2.124804 3.844973 4.524134 4.218211 2.909298 14 H 3.278325 4.524090 3.844943 2.574251 1.748718 15 C 2.315805 3.492761 3.956828 3.766442 3.327642 16 C 3.025563 3.956840 3.492728 2.719188 2.790143 17 C 3.862701 5.547261 5.547240 4.284526 2.830875 18 H 2.527997 3.170996 4.092533 4.480165 4.335381 19 H 3.705526 4.092549 3.170968 2.630870 3.525476 20 H 4.878529 6.499456 6.499430 5.193825 3.807228 21 H 3.923542 5.836264 5.836249 4.366904 2.348813 22 O 3.028709 4.656007 5.233741 4.622732 3.422479 23 O 3.929204 5.233755 4.655976 3.185014 2.505747 11 12 13 14 15 11 H 0.000000 12 H 2.487346 0.000000 13 H 1.748717 2.574248 0.000000 14 H 2.909320 4.218188 2.283808 0.000000 15 C 2.790117 2.719246 3.896922 4.284680 0.000000 16 C 3.327613 3.766478 4.284681 3.896908 1.389144 17 C 2.830856 4.284580 4.432811 4.432822 2.263134 18 H 3.525439 2.630912 4.447201 5.091167 1.077264 19 H 4.335359 4.480198 5.091183 4.447195 2.212850 20 H 3.807211 5.193885 5.472755 5.472767 3.065334 21 H 2.348801 4.366945 3.934935 3.934956 2.942640 22 O 2.505724 3.185079 4.071012 4.670809 1.392896 23 O 3.422456 4.622775 4.670800 4.071011 2.264824 16 17 18 19 20 16 C 0.000000 17 C 2.263135 0.000000 18 H 2.212854 3.209131 0.000000 19 H 1.077264 3.209126 2.689582 0.000000 20 H 3.065336 1.098006 3.850569 3.850561 0.000000 21 H 2.942641 1.098688 3.937708 3.937709 1.800013 22 O 2.264825 1.424460 2.082002 3.241849 2.072100 23 O 1.392899 1.424458 3.241856 2.082001 2.072099 21 22 23 21 H 0.000000 22 O 2.073945 0.000000 23 O 2.073946 2.295850 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 -2.109943 -0.703863 -0.725995 2 6 0 -2.109922 0.703916 -0.725975 3 6 0 -1.193954 1.364545 0.078453 4 6 0 -0.791260 0.779067 1.416579 5 6 0 -0.791265 -0.779123 1.416550 6 6 0 -1.194001 -1.364547 0.078415 7 1 0 -2.650005 -1.244342 -1.500985 8 1 0 -2.649965 1.244434 -1.500951 9 1 0 -1.088516 2.444699 -0.012238 10 1 0 0.182350 1.183528 1.714381 11 1 0 0.182353 -1.183600 1.714304 12 1 0 -1.088592 -2.444701 -0.012316 13 1 0 -1.505867 -1.141943 2.168386 14 1 0 -1.505887 1.141865 2.168402 15 6 0 0.758340 -0.694557 -0.971553 16 6 0 0.758337 0.694588 -0.971522 17 6 0 2.403609 -0.000014 0.418583 18 1 0 0.505961 -1.344761 -1.792550 19 1 0 0.505975 1.344820 -1.792503 20 1 0 3.487018 -0.000011 0.240139 21 1 0 2.199611 -0.000039 1.498166 22 8 0 1.815369 -1.147927 -0.185865 23 8 0 1.815371 1.147923 -0.185815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101346 1.0129996 0.9488843 ********************************************************************** 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 -- -19.17683 -19.17683 -10.29231 -10.23859 -10.23800 Alpha occ. eigenvalues -- -10.18642 -10.18640 -10.18036 -10.18018 -10.16936 Alpha occ. eigenvalues -- -10.16885 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60400 Alpha occ. eigenvalues -- -0.58467 -0.53238 -0.51156 -0.49417 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44352 -0.44106 -0.40558 -0.39791 Alpha occ. eigenvalues -- -0.38962 -0.38414 -0.37331 -0.35526 -0.34883 Alpha occ. eigenvalues -- -0.32855 -0.31941 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00700 0.01023 0.08383 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12245 0.12317 0.13517 0.14425 0.14525 Alpha virt. eigenvalues -- 0.16393 0.17144 0.17766 0.19268 0.19776 Alpha virt. eigenvalues -- 0.20301 0.22894 0.23614 0.24277 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31367 0.32664 0.37018 0.43219 Alpha virt. eigenvalues -- 0.47397 0.47803 0.49138 0.50834 0.52319 Alpha virt. eigenvalues -- 0.54656 0.54790 0.54867 0.56892 0.57934 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61827 0.63629 0.66308 Alpha virt. eigenvalues -- 0.67866 0.71279 0.72291 0.74094 0.75188 Alpha virt. eigenvalues -- 0.77537 0.79575 0.79883 0.81073 0.82850 Alpha virt. eigenvalues -- 0.84231 0.85443 0.86446 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88521 0.88710 0.89804 0.91389 0.93717 Alpha virt. eigenvalues -- 0.94032 0.95131 1.00785 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02735 1.09219 1.09927 1.11416 1.14931 Alpha virt. eigenvalues -- 1.15193 1.18966 1.20408 1.25124 1.26441 Alpha virt. eigenvalues -- 1.36737 1.37044 1.39838 1.42707 1.43213 Alpha virt. eigenvalues -- 1.43859 1.47572 1.49212 1.52643 1.58530 Alpha virt. eigenvalues -- 1.64000 1.66099 1.72044 1.72338 1.75850 Alpha virt. eigenvalues -- 1.77095 1.79420 1.86005 1.87782 1.88540 Alpha virt. eigenvalues -- 1.90837 1.93573 1.95827 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98108 2.00053 2.01943 2.04145 2.08895 Alpha virt. eigenvalues -- 2.12023 2.14087 2.16025 2.23011 2.25484 Alpha virt. eigenvalues -- 2.26198 2.27989 2.29201 2.30974 2.31861 Alpha virt. eigenvalues -- 2.37124 2.40155 2.43454 2.44812 2.45150 Alpha virt. eigenvalues -- 2.48404 2.52232 2.54540 2.59901 2.62749 Alpha virt. eigenvalues -- 2.64524 2.67568 2.69302 2.69445 2.73618 Alpha virt. eigenvalues -- 2.76591 2.80409 2.86694 2.87989 2.94461 Alpha virt. eigenvalues -- 3.10584 3.13132 4.00634 4.10604 4.12767 Alpha virt. eigenvalues -- 4.25190 4.26807 4.36216 4.37014 4.44863 Alpha virt. eigenvalues -- 4.48931 4.64969 4.87480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906166 0.509842 -0.043932 -0.031236 -0.023511 0.553538 2 C 0.509842 4.906180 0.553531 -0.023511 -0.031236 -0.043932 3 C -0.043932 0.553531 4.999208 0.374468 -0.033019 -0.022717 4 C -0.031236 -0.023511 0.374468 5.060694 0.333678 -0.033020 5 C -0.023511 -0.031236 -0.033019 0.333678 5.060694 0.374469 6 C 0.553538 -0.043932 -0.022717 -0.033020 0.374469 4.999200 7 H 0.367127 -0.051753 0.006078 -0.000156 0.005699 -0.052129 8 H -0.051753 0.367128 -0.052129 0.005699 -0.000156 0.006078 9 H 0.007379 -0.042417 0.361913 -0.051204 0.005214 0.000137 10 H 0.001074 0.003491 -0.033815 0.352728 -0.027678 0.001389 11 H 0.003491 0.001075 0.001388 -0.027677 0.352728 -0.033815 12 H -0.042417 0.007379 0.000137 0.005214 -0.051205 0.361913 13 H -0.005861 0.001687 0.002384 -0.034055 0.375813 -0.039428 14 H 0.001687 -0.005861 -0.039428 0.375813 -0.034055 0.002383 15 C -0.016890 -0.022834 -0.006326 -0.014432 -0.004109 0.109557 16 C -0.022833 -0.016894 0.109562 -0.004111 -0.014431 -0.006325 17 C -0.000126 -0.000126 0.000260 -0.000450 -0.000450 0.000260 18 H -0.004208 0.002102 0.001039 0.000286 0.000460 -0.018597 19 H 0.002102 -0.004208 -0.018599 0.000460 0.000286 0.001039 20 H 0.000006 0.000006 -0.000074 0.000066 0.000066 -0.000074 21 H -0.000062 -0.000062 0.000714 0.000525 0.000525 0.000714 22 O 0.000580 0.000474 -0.000389 0.000322 -0.004531 -0.010803 23 O 0.000474 0.000580 -0.010804 -0.004530 0.000322 -0.000389 7 8 9 10 11 12 1 C 0.367127 -0.051753 0.007379 0.001074 0.003491 -0.042417 2 C -0.051753 0.367128 -0.042417 0.003491 0.001075 0.007379 3 C 0.006078 -0.052129 0.361913 -0.033815 0.001388 0.000137 4 C -0.000156 0.005699 -0.051204 0.352728 -0.027677 0.005214 5 C 0.005699 -0.000156 0.005214 -0.027678 0.352728 -0.051205 6 C -0.052129 0.006078 0.000137 0.001389 -0.033815 0.361913 7 H 0.624234 -0.007408 -0.000145 0.000017 -0.000199 -0.007996 8 H -0.007408 0.624234 -0.007996 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007996 0.613635 -0.000666 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000666 0.605912 -0.012413 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012413 0.605913 -0.000666 12 H -0.007996 -0.000145 -0.000004 -0.000156 -0.000666 0.613635 13 H -0.000050 -0.000001 -0.000112 0.004405 -0.042565 -0.000655 14 H -0.000001 -0.000050 -0.000655 -0.042564 0.004405 -0.000112 15 C 0.000631 -0.000074 0.001100 0.000552 -0.010529 -0.008895 16 C -0.000074 0.000631 -0.008896 -0.010528 0.000552 0.001100 17 C 0.000000 0.000000 -0.000038 -0.000297 -0.000297 -0.000038 18 H 0.000298 0.000020 -0.000033 -0.000050 0.000523 -0.000381 19 H 0.000020 0.000298 -0.000381 0.000523 -0.000050 -0.000033 20 H 0.000000 0.000000 0.000000 0.000260 0.000260 0.000000 21 H 0.000000 0.000000 0.000009 -0.001811 -0.001811 0.000009 22 O -0.000014 0.000001 -0.000011 0.000125 0.013120 0.000524 23 O 0.000001 -0.000014 0.000524 0.013119 0.000125 -0.000011 13 14 15 16 17 18 1 C -0.005861 0.001687 -0.016890 -0.022833 -0.000126 -0.004208 2 C 0.001687 -0.005861 -0.022834 -0.016894 -0.000126 0.002102 3 C 0.002384 -0.039428 -0.006326 0.109562 0.000260 0.001039 4 C -0.034055 0.375813 -0.014432 -0.004111 -0.000450 0.000286 5 C 0.375813 -0.034055 -0.004109 -0.014431 -0.000450 0.000460 6 C -0.039428 0.002383 0.109557 -0.006325 0.000260 -0.018597 7 H -0.000050 -0.000001 0.000631 -0.000074 0.000000 0.000298 8 H -0.000001 -0.000050 -0.000074 0.000631 0.000000 0.000020 9 H -0.000112 -0.000655 0.001100 -0.008896 -0.000038 -0.000033 10 H 0.004405 -0.042564 0.000552 -0.010528 -0.000297 -0.000050 11 H -0.042565 0.004405 -0.010529 0.000552 -0.000297 0.000523 12 H -0.000655 -0.000112 -0.008895 0.001100 -0.000038 -0.000381 13 H 0.602087 -0.012449 0.002064 0.000342 -0.000014 -0.000059 14 H -0.012449 0.602086 0.000342 0.002064 -0.000014 0.000003 15 C 0.002064 0.000342 4.923720 0.490351 -0.058168 0.381038 16 C 0.000342 0.002064 0.490351 4.923725 -0.058168 -0.042179 17 C -0.000014 -0.000014 -0.058168 -0.058168 4.669078 0.005649 18 H -0.000059 0.000003 0.381038 -0.042179 0.005649 0.540660 19 H 0.000003 -0.000059 -0.042179 0.381038 0.005649 -0.000190 20 H -0.000002 -0.000002 0.003983 0.003983 0.366234 0.000081 21 H 0.000088 0.000088 0.004889 0.004889 0.360605 -0.000393 22 O 0.000030 -0.000028 0.230609 -0.039172 0.255651 -0.036729 23 O -0.000028 0.000030 -0.039172 0.230607 0.255652 0.002500 19 20 21 22 23 1 C 0.002102 0.000006 -0.000062 0.000580 0.000474 2 C -0.004208 0.000006 -0.000062 0.000474 0.000580 3 C -0.018599 -0.000074 0.000714 -0.000389 -0.010804 4 C 0.000460 0.000066 0.000525 0.000322 -0.004530 5 C 0.000286 0.000066 0.000525 -0.004531 0.000322 6 C 0.001039 -0.000074 0.000714 -0.010803 -0.000389 7 H 0.000020 0.000000 0.000000 -0.000014 0.000001 8 H 0.000298 0.000000 0.000000 0.000001 -0.000014 9 H -0.000381 0.000000 0.000009 -0.000011 0.000524 10 H 0.000523 0.000260 -0.001811 0.000125 0.013119 11 H -0.000050 0.000260 -0.001811 0.013120 0.000125 12 H -0.000033 0.000000 0.000009 0.000524 -0.000011 13 H 0.000003 -0.000002 0.000088 0.000030 -0.000028 14 H -0.000059 -0.000002 0.000088 -0.000028 0.000030 15 C -0.042179 0.003983 0.004889 0.230609 -0.039172 16 C 0.381038 0.003983 0.004889 -0.039172 0.230607 17 C 0.005649 0.366234 0.360605 0.255651 0.255652 18 H -0.000190 0.000081 -0.000393 -0.036729 0.002500 19 H 0.540663 0.000081 -0.000393 0.002500 -0.036729 20 H 0.000081 0.618332 -0.072770 -0.035481 -0.035481 21 H -0.000393 -0.072770 0.665557 -0.050935 -0.050936 22 O 0.002500 -0.035481 -0.050935 8.190604 -0.042485 23 O -0.036729 -0.035481 -0.050936 -0.042485 8.190609 Mulliken charges: 1 1 C -0.110640 2 C -0.110640 3 C -0.149450 4 C -0.285571 5 C -0.285574 6 C -0.149448 7 H 0.115819 8 H 0.115819 9 H 0.122803 10 H 0.146581 11 H 0.146582 12 H 0.122802 13 H 0.146376 14 H 0.146377 15 C 0.074772 16 C 0.074769 17 C 0.199147 18 H 0.168160 19 H 0.168160 20 H 0.150525 21 H 0.140559 22 O -0.473963 23 O -0.473965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005179 2 C 0.005179 3 C -0.026647 4 C 0.007387 5 C 0.007385 6 C -0.026646 15 C 0.242932 16 C 0.242929 17 C 0.490231 22 O -0.473963 23 O -0.473965 APT charges: 1 1 C -0.099180 2 C -0.099200 3 C 0.123490 4 C 0.068885 5 C 0.068884 6 C 0.123479 7 H 0.001907 8 H 0.001908 9 H -0.027063 10 H -0.021235 11 H -0.021234 12 H -0.027064 13 H -0.041873 14 H -0.041873 15 C 0.345477 16 C 0.345466 17 C 0.788372 18 H 0.008270 19 H 0.008269 20 H -0.078382 21 H -0.070639 22 O -0.678338 23 O -0.678325 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097273 2 C -0.097292 3 C 0.096428 4 C 0.005777 5 C 0.005777 6 C 0.096415 15 C 0.353747 16 C 0.353734 17 C 0.639350 22 O -0.678338 23 O -0.678325 Electronic spatial extent (au): = 1462.6301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2917 Y= 0.0000 Z= -0.2509 Tot= 0.3848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0625 YY= -66.2559 ZZ= -61.0979 XY= 0.0000 XZ= 2.5947 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5904 YY= -1.7838 ZZ= 3.3742 XY= 0.0000 XZ= 2.5947 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3171 YYY= 0.0002 ZZZ= -4.5888 XYY= -4.5831 XXY= -0.0003 XXZ= 2.3150 XZZ= 4.2934 YZZ= -0.0001 YYZ= -4.6330 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.0948 YYYY= -454.0209 ZZZZ= -400.7567 XXXY= -0.0003 XXXZ= 25.2736 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= -1.4328 ZZZY= 0.0005 XXYY= -270.2544 XXZZ= -230.4220 YYZZ= -137.0069 XXYZ= -0.0005 YYXZ= 2.4779 ZZXY= 0.0001 N-N= 6.505670213632D+02 E-N=-2.466103123558D+03 KE= 4.958571271997D+02 Exact polarizability: 121.164 0.000 96.575 6.402 0.000 86.085 Approx polarizability: 203.949 -0.001 180.119 8.206 0.000 127.239 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -528.5987 -6.8668 -2.1926 -0.0010 -0.0008 -0.0007 Low frequencies --- 12.4061 98.6580 123.9030 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.4939711 5.1113817 8.9513376 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 -- -528.5987 98.6527 123.8988 Red. masses -- 6.9494 4.2687 2.4724 Frc consts -- 1.1441 0.0245 0.0224 IR Inten -- 0.4079 0.0099 10.1134 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 2 6 0.01 -0.06 -0.03 0.08 0.09 0.02 0.02 0.00 0.02 3 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 0.01 0.00 0.03 4 6 0.00 0.00 0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 5 6 0.00 0.00 0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 6 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 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 -0.03 -0.01 0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 11 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 12 1 0.16 0.06 -0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 13 1 -0.11 -0.02 -0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 14 1 -0.11 0.02 -0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 15 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 16 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 17 6 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 0.15 18 1 0.23 0.15 -0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 19 1 0.23 -0.15 -0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 20 1 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.11 0.00 0.63 21 1 -0.04 0.00 -0.01 0.00 0.30 0.00 -0.67 0.00 0.06 22 8 -0.03 0.02 -0.03 0.03 0.08 0.15 0.09 0.01 -0.13 23 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.3172 173.4332 200.5776 Red. masses -- 4.5063 4.0398 1.8509 Frc consts -- 0.0486 0.0716 0.0439 IR Inten -- 0.0261 0.4450 0.0459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 3 6 0.20 -0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 5 6 0.03 0.01 0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 6 6 -0.20 -0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 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 -0.10 0.05 0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 11 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 12 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 1 0.20 0.04 0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 14 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 15 6 0.06 0.07 -0.09 0.02 0.00 -0.09 0.01 0.02 0.00 16 6 -0.06 0.07 0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 17 6 0.00 -0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 18 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 19 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 0.03 0.01 20 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 21 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 22 8 0.08 0.02 -0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 23 8 -0.08 0.02 0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 7 8 9 A A A Frequencies -- 244.2280 278.2718 369.6827 Red. masses -- 6.9646 4.5439 3.0220 Frc consts -- 0.2448 0.2073 0.2433 IR Inten -- 0.3916 0.2562 0.6280 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 5 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 6 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 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 -0.05 0.10 0.05 -0.01 0.00 0.14 -0.19 -0.01 0.28 11 1 0.05 0.10 -0.05 -0.01 0.00 0.14 -0.19 0.01 0.28 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 14 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 15 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 16 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 17 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 18 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 19 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 20 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 21 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 22 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 23 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8389 539.4472 592.9106 Red. masses -- 4.7151 4.0286 3.8957 Frc consts -- 0.7165 0.6907 0.8069 IR Inten -- 6.5680 0.8313 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 0.20 0.21 0.14 0.00 0.04 -0.06 -0.16 2 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 0.16 3 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.11 -0.03 0.01 4 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 5 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 6 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.10 -0.04 -0.01 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 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 11 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 12 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 13 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 14 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 15 6 -0.20 0.00 0.17 -0.01 0.00 0.03 -0.19 0.00 0.18 16 6 0.20 0.00 -0.17 0.01 0.00 -0.03 0.19 0.00 -0.18 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 19 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 20 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 22 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 0.05 0.03 -0.06 23 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 -0.05 0.03 0.06 13 14 15 A A A Frequencies -- 595.6399 707.3291 745.7388 Red. masses -- 5.4305 1.2346 5.6416 Frc consts -- 1.1352 0.3639 1.8485 IR Inten -- 0.8993 31.5597 1.8815 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 2 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 3 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 4 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 5 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 6 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 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 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 11 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 12 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 13 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 14 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 15 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 16 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 17 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 18 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 19 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 20 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 21 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 22 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.7735 811.9743 834.8124 Red. masses -- 1.2026 1.8106 1.4795 Frc consts -- 0.4342 0.7033 0.6075 IR Inten -- 8.7777 0.0029 19.2873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 -0.04 0.03 0.06 0.01 0.00 2 6 -0.03 0.00 0.03 0.10 -0.04 -0.03 -0.06 0.01 0.00 3 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 4 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 5 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 6 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 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 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.01 -0.05 11 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 -0.01 0.05 12 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 13 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.02 -0.15 14 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.02 0.15 15 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 16 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 17 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 18 1 0.37 0.21 -0.32 -0.18 -0.05 0.21 -0.36 -0.21 0.42 19 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 20 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 21 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 22 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 23 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 840.1835 855.6593 875.8036 Red. masses -- 2.2495 1.4302 3.2704 Frc consts -- 0.9356 0.6169 1.4780 IR Inten -- 0.0195 0.2016 20.2852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 2 6 -0.05 0.01 -0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 3 6 -0.03 0.08 -0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 4 6 0.11 0.14 0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 5 6 0.11 -0.14 0.10 0.05 0.06 -0.08 0.02 0.01 0.01 6 6 -0.03 -0.08 -0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 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 -0.08 0.41 0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 11 1 -0.08 -0.41 0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 12 1 -0.01 -0.07 -0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 13 1 -0.21 0.15 -0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 14 1 -0.21 -0.15 -0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 15 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 16 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 17 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 18 1 0.04 0.04 -0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 19 1 0.04 -0.04 -0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 20 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8143 948.6151 961.8577 Red. masses -- 2.2216 3.1678 1.2944 Frc consts -- 1.1195 1.6795 0.7056 IR Inten -- 0.6120 48.4863 1.5852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 2 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 3 6 -0.01 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 5 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 6 6 0.01 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 7 1 -0.22 0.24 -0.07 -0.22 0.03 0.11 -0.24 -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 0.26 -0.06 -0.02 0.08 0.50 -0.07 -0.15 10 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 11 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 12 1 0.05 -0.11 -0.26 0.05 -0.02 -0.08 0.50 0.07 -0.15 13 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 14 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 15 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 16 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 17 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 18 1 -0.01 -0.10 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 19 1 0.01 -0.10 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 20 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 21 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 22 8 -0.01 0.04 -0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 23 8 0.01 0.04 0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 962.4976 1007.0520 1012.0671 Red. masses -- 1.7866 5.4184 1.7598 Frc consts -- 0.9752 3.2376 1.0620 IR Inten -- 12.9407 19.5919 7.3785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 3 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 5 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 6 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 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 0.01 0.02 -0.49 0.00 0.34 10 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 11 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 12 1 -0.13 -0.11 -0.01 -0.23 -0.01 0.03 0.49 0.00 -0.34 13 1 -0.06 0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 14 1 0.06 0.08 0.12 0.04 0.12 0.00 0.01 0.05 0.06 15 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 16 6 0.01 0.01 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 17 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 18 1 -0.07 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 19 1 0.07 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 20 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 21 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.05 0.17 -0.02 0.01 0.01 0.00 23 8 0.00 -0.02 0.00 -0.05 -0.17 -0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1022.2373 1053.6424 1071.1717 Red. masses -- 2.7687 1.9942 2.0392 Frc consts -- 1.7046 1.3044 1.3786 IR Inten -- 5.1656 5.9394 96.9399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 -0.07 0.03 0.02 0.06 -0.01 -0.03 0.00 2 6 -0.11 0.11 -0.07 -0.03 0.02 -0.06 -0.01 0.03 0.00 3 6 0.05 0.13 -0.02 -0.07 -0.04 0.05 0.03 0.00 -0.04 4 6 0.03 -0.15 0.06 0.17 0.01 -0.01 0.01 -0.01 0.02 5 6 0.03 0.15 0.06 -0.17 0.01 0.01 0.01 0.01 0.02 6 6 0.05 -0.13 -0.02 0.07 -0.04 -0.05 0.03 0.00 -0.04 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 0.05 -0.32 0.23 -0.02 0.13 0.44 0.03 -0.10 0.06 11 1 0.05 0.32 0.23 0.02 0.13 -0.44 0.03 0.10 0.06 12 1 0.15 -0.17 0.33 -0.13 -0.07 0.06 -0.14 -0.03 0.08 13 1 0.03 0.17 0.06 0.25 -0.05 0.38 0.00 -0.12 -0.05 14 1 0.03 -0.17 0.06 -0.25 -0.05 -0.38 0.00 0.12 -0.05 15 6 0.01 -0.02 0.00 0.03 0.01 0.03 0.04 0.11 0.03 16 6 0.01 0.02 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 17 6 -0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 0.13 18 1 -0.01 -0.13 0.08 0.06 0.00 0.03 -0.29 0.50 -0.17 19 1 -0.01 0.13 0.08 -0.06 0.00 -0.03 -0.29 -0.50 -0.17 20 1 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 0.11 21 1 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.09 0.00 0.11 22 8 0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.08 0.00 -0.06 23 8 0.01 0.00 0.01 0.02 -0.01 0.01 -0.08 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.1832 1111.4433 1158.1758 Red. masses -- 3.1576 1.7231 1.4829 Frc consts -- 2.2314 1.2541 1.1720 IR Inten -- 0.6333 0.6243 6.9970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 5 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 6 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 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 0.01 -0.05 -0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 11 1 -0.01 -0.05 0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 12 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 13 1 -0.05 0.01 -0.08 0.03 0.24 0.11 0.01 0.03 0.02 14 1 0.05 0.01 0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 15 6 0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 0.01 16 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 0.01 17 6 0.00 0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 18 1 0.58 0.11 -0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 19 1 -0.58 0.11 0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 20 1 0.00 -0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 21 1 0.00 -0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 22 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 23 8 0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5631 1184.8321 1206.1659 Red. masses -- 1.1410 1.1723 1.8402 Frc consts -- 0.9433 0.9696 1.5774 IR Inten -- 47.0612 0.0019 208.1025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 -0.01 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.01 0.00 3 6 0.02 0.00 0.01 0.04 0.04 0.05 0.01 0.01 0.00 4 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 5 6 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 6 6 0.02 0.00 0.01 -0.04 0.04 -0.05 0.01 -0.01 0.00 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 -0.06 0.28 -0.19 -0.01 0.06 -0.04 -0.02 0.01 -0.02 11 1 -0.06 -0.28 -0.19 0.01 0.06 0.04 -0.02 -0.01 -0.02 12 1 0.18 -0.02 0.37 -0.30 0.05 -0.46 -0.10 0.00 -0.18 13 1 0.02 0.03 0.05 0.01 0.10 0.05 0.07 0.27 0.20 14 1 0.02 -0.03 0.05 -0.01 0.10 -0.05 0.07 -0.27 0.20 15 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 16 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 17 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 18 1 0.00 -0.03 0.05 0.00 0.00 -0.01 0.31 -0.31 0.18 19 1 0.00 0.03 0.05 0.00 0.00 0.00 0.31 0.31 0.18 20 1 0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 0.09 21 1 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 0.03 22 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 23 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 37 38 39 A A A Frequencies -- 1208.0487 1236.2884 1298.9140 Red. masses -- 1.0527 1.1802 1.0918 Frc consts -- 0.9052 1.0628 1.0853 IR Inten -- 0.0160 22.2141 3.1974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.01 -0.02 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 0.02 6 6 0.00 0.00 0.00 0.04 -0.01 -0.02 -0.02 0.00 0.01 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 0.00 -0.01 0.00 -0.06 0.22 -0.21 -0.07 0.40 -0.14 11 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 0.07 0.40 0.14 12 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 -0.01 0.01 -0.04 13 1 0.00 0.01 0.00 0.11 0.41 0.33 -0.04 -0.51 -0.21 14 1 0.00 0.01 0.00 0.11 -0.41 0.33 0.04 -0.51 0.21 15 6 0.00 0.00 0.01 -0.01 0.01 -0.03 0.01 -0.01 0.01 16 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 17 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 18 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 -0.03 0.05 -0.02 19 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 0.03 0.05 0.02 20 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 -0.03 0.00 22 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 23 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2626 1318.7676 1371.3706 Red. masses -- 1.2656 1.9464 1.3132 Frc consts -- 1.2743 1.9945 1.4551 IR Inten -- 0.0002 6.0119 0.8573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 2 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 4 6 0.00 0.00 -0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 5 6 0.00 0.00 0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 6 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 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 -0.01 0.04 -0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 11 1 0.01 0.04 0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 13 1 -0.01 -0.05 -0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 14 1 0.01 -0.05 0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 15 6 -0.06 0.06 -0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 16 6 0.06 0.06 0.05 0.02 0.03 -0.01 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 -0.46 0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 19 1 -0.38 -0.46 -0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 20 1 0.00 0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 21 1 0.00 0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 22 8 -0.01 -0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 -0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4684 1453.9351 1464.5695 Red. masses -- 1.5892 2.5677 1.3329 Frc consts -- 1.8443 3.1980 1.6844 IR Inten -- 2.7723 80.9768 4.2225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.04 -0.06 0.03 0.00 0.00 0.00 2 6 0.01 0.06 0.00 0.04 0.06 0.03 0.00 0.00 0.00 3 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 5 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 6 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 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 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 11 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 12 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 13 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 14 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 15 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 16 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 17 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 18 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 19 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 20 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 21 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 22 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 23 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.8429 1521.1868 1540.3475 Red. masses -- 1.9114 1.1015 1.2943 Frc consts -- 2.4762 1.5017 1.8093 IR Inten -- 16.9878 1.3339 6.2210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.02 2 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 0.02 0.06 0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 5 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 6 6 0.09 0.00 0.12 -0.01 0.01 -0.01 -0.02 0.02 -0.02 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 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 11 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 14 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 15 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 16 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 17 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 18 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 19 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 20 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.08 21 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.02 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.6648 1583.1085 1601.8484 Red. masses -- 2.9993 1.0960 3.6495 Frc consts -- 4.2987 1.6184 5.5173 IR Inten -- 8.1074 7.1140 1.9663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 2 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 3 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 4 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 5 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 6 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 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 0.14 -0.07 -0.37 -0.03 0.05 0.03 -0.04 0.01 0.23 11 1 0.14 0.07 -0.37 -0.03 -0.05 0.03 0.04 0.01 -0.23 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 13 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 14 1 -0.28 -0.08 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 15 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 18 1 0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 19 1 0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 20 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 21 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4269 3020.7872 3036.3584 Red. masses -- 1.0737 1.0554 1.0696 Frc consts -- 5.7597 5.6740 5.8098 IR Inten -- 20.5553 106.6434 72.4674 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 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 5 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 6 6 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 0.00 0.00 0.00 0.02 0.00 10 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 11 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 14 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.0622 3069.2971 3087.5315 Red. masses -- 1.1152 1.0900 1.0936 Frc consts -- 6.1569 6.0500 6.1421 IR Inten -- 86.4950 7.6572 35.9366 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 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 5 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 6 6 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 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 11 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 12 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 14 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 21 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4868 3159.2471 3171.8848 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4744 IR Inten -- 4.9194 5.7981 49.5628 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 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 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 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 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 11 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3185.8099 3291.0070 3307.7505 Red. masses -- 1.0972 1.0899 1.1013 Frc consts -- 6.5611 6.9549 7.0991 IR Inten -- 30.7714 0.0833 1.5840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 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 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 16 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 19 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.824111781.581291901.96137 X 0.99987 0.00000 0.01602 Y 0.00000 1.00000 -0.00001 Z -0.01602 0.00001 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 0.04862 0.04554 Rotational constants (GHZ): 1.91013 1.01300 0.94888 1 imaginary frequencies ignored. Zero-point vibrational energy 509201.0 (Joules/Mol) 121.70197 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.94 178.26 194.69 249.53 288.59 (Kelvin) 351.39 400.37 531.89 730.67 776.14 853.07 856.99 1017.69 1072.95 1126.24 1168.25 1201.11 1208.84 1231.10 1260.08 1330.60 1364.84 1383.90 1384.82 1448.92 1456.14 1470.77 1515.95 1541.18 1575.72 1599.12 1666.35 1704.32 1704.71 1735.40 1738.11 1778.74 1868.85 1880.86 1897.41 1973.09 2019.28 2091.89 2107.19 2133.48 2188.65 2216.21 2244.01 2277.74 2304.70 4341.40 4346.23 4368.64 4404.18 4416.03 4442.26 4537.16 4545.45 4563.63 4583.66 4735.02 4759.11 Zero-point correction= 0.193944 (Hartree/Particle) Thermal correction to Energy= 0.203262 Thermal correction to Enthalpy= 0.204206 Thermal correction to Gibbs Free Energy= 0.159517 Sum of electronic and zero-point Energies= -500.294724 Sum of electronic and thermal Energies= -500.285407 Sum of electronic and thermal Enthalpies= -500.284463 Sum of electronic and thermal Free Energies= -500.329151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.549 36.598 94.055 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.771 30.637 23.537 Vibration 1 0.604 1.950 3.481 Vibration 2 0.610 1.929 3.039 Vibration 3 0.613 1.918 2.869 Vibration 4 0.627 1.875 2.398 Vibration 5 0.638 1.839 2.128 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 0.894 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 0.423855D-73 -73.372783 -168.947075 Total V=0 0.684341D+16 15.835272 36.462062 Vib (Bot) 0.897661D-87 -87.046887 -200.432865 Vib (Bot) 1 0.208084D+01 0.318239 0.732773 Vib (Bot) 2 0.164788D+01 0.216925 0.499488 Vib (Bot) 3 0.150453D+01 0.177400 0.408479 Vib (Bot) 4 0.116067D+01 0.064708 0.148995 Vib (Bot) 5 0.993886D+00 -0.002664 -0.006133 Vib (Bot) 6 0.801302D+00 -0.096204 -0.221518 Vib (Bot) 7 0.691542D+00 -0.160181 -0.368831 Vib (Bot) 8 0.492580D+00 -0.307523 -0.708098 Vib (Bot) 9 0.321374D+00 -0.492989 -1.135150 Vib (Bot) 10 0.293852D+00 -0.531871 -1.224678 Vib (Bot) 11 0.253676D+00 -0.595720 -1.371696 Vib (Bot) 12 0.251812D+00 -0.598924 -1.379074 Vib (V=0) 0.144933D+03 2.161167 4.976272 Vib (V=0) 1 0.264007D+01 0.421616 0.970806 Vib (V=0) 2 0.222206D+01 0.346756 0.798436 Vib (V=0) 3 0.208543D+01 0.319197 0.734977 Vib (V=0) 4 0.176378D+01 0.246445 0.567461 Vib (V=0) 5 0.161257D+01 0.207518 0.477828 Vib (V=0) 6 0.144450D+01 0.159718 0.367765 Vib (V=0) 7 0.135336D+01 0.131415 0.302593 Vib (V=0) 8 0.120188D+01 0.079861 0.183887 Vib (V=0) 9 0.109437D+01 0.039166 0.090183 Vib (V=0) 10 0.107996D+01 0.033406 0.076920 Vib (V=0) 11 0.106067D+01 0.025581 0.058902 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 0.640509D+06 5.806526 13.370019 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001887 -0.000014708 0.000002244 2 6 -0.000002150 0.000014615 0.000002222 3 6 -0.000026946 0.000007989 0.000000678 4 6 -0.000012386 -0.000004106 0.000010056 5 6 -0.000012419 0.000003939 0.000009695 6 6 -0.000026566 -0.000007603 0.000000703 7 1 0.000001114 0.000000312 -0.000001499 8 1 0.000001083 -0.000000283 -0.000001489 9 1 -0.000001684 0.000000686 0.000004627 10 1 -0.000000924 0.000003138 0.000006686 11 1 -0.000000882 -0.000003240 0.000006936 12 1 -0.000001595 -0.000000620 0.000004580 13 1 -0.000002819 -0.000001521 -0.000002550 14 1 -0.000002761 0.000001574 -0.000002489 15 6 0.000023324 0.000014702 0.000003354 16 6 0.000023133 -0.000014697 0.000003378 17 6 0.000019920 -0.000000152 -0.000036576 18 1 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Job cpu time: 0 days 2 hours 47 minutes 45.3 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 8 15:48:58 2016. 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=4,29=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=4,30=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,-2.1186640785,-0.703524741,-0.6571041292 C,0,-2.1185067773,0.7042544258,-0.6567803584 C,0,-1.1760134142,1.3646253789,0.1166209941 C,0,-0.728727837,0.7788184363,1.4403627287 C,0,-0.7288832308,-0.7793715771,1.4399974525 C,0,-1.1763242619,-1.3644666305,0.1159941595 H,0,-2.6844639132,-1.2437861357,-1.4136634267 H,0,-2.6841831836,1.2449906037,-1.4130925147 H,0,-1.0735730688,2.4447899721,0.0226786737 H,0,0.2543601652,1.1831269129,1.7054344695 H,0,0.2541329964,-1.1840010153,1.7048452778 H,0,-1.0741208937,-2.4446095263,0.0215460297 H,0,-1.4179056048,-1.1422937925,2.2152960937 H,0,-1.4177054362,1.1415139618,2.2158069756 C,0,0.7397716351,-0.6944189792,-0.9987107279 C,0,0.7399037845,0.6947250483,-0.9983793676 C,0,2.4308005575,-0.0003277644,0.3356184118 H,0,0.4599394109,-1.3444211117,-1.8109230736 H,0,0.4602138072,1.345160303,-1.8102944688 H,0,3.5076159695,-0.0003820867,0.120942556 H,0,2.2631223271,-0.0005710645,1.4214355761 O,0,1.8225109965,-1.1480552527,-0.2490106167 O,0,1.8227350503,1.147794635,-0.2484647152 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3158 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.3158 calculate D2E/DX2 analytically ! ! R17 R(10,21) 2.3488 calculate D2E/DX2 analytically ! ! R18 R(11,21) 2.3488 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3891 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0773 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.098 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0987 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4245 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4245 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4555 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7783 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2853 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4552 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7783 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2854 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2558 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2221 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 98.9768 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5361 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 93.7026 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.646 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7314 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.4888 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.6876 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.6662 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.2785 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6688 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7313 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.6662 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2785 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.4886 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6879 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6688 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2564 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2222 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 98.9759 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5362 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 93.7011 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 99.6468 calculate D2E/DX2 analytically ! ! A31 A(4,10,21) 123.5183 calculate D2E/DX2 analytically ! ! A32 A(5,11,21) 123.5193 calculate D2E/DX2 analytically ! ! A33 A(6,15,16) 106.8161 calculate D2E/DX2 analytically ! ! A34 A(6,15,18) 88.4762 calculate D2E/DX2 analytically ! ! A35 A(6,15,22) 106.8493 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 127.1272 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 108.9944 calculate D2E/DX2 analytically ! ! A38 A(18,15,22) 114.2812 calculate D2E/DX2 analytically ! ! A39 A(3,16,15) 106.817 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.477 calculate D2E/DX2 analytically ! ! A41 A(3,16,23) 106.849 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.1267 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 108.9943 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.281 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 110.0534 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.786 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 109.786 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.8929 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 109.8931 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 107.3882 calculate D2E/DX2 analytically ! ! A51 A(10,21,11) 60.5167 calculate D2E/DX2 analytically ! ! A52 A(10,21,17) 104.4719 calculate D2E/DX2 analytically ! ! A53 A(11,21,17) 104.4714 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.8842 calculate D2E/DX2 analytically ! ! A55 A(16,23,17) 106.8842 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 166.1616 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -166.1616 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.4159 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.6681 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) -65.2438 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -159.4947 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.5788 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) 100.8455 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.4171 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.6687 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 65.2449 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 159.4939 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.5798 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -100.8441 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.6013 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.553 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -88.018 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.5685 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.6168 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.8122 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -70.0353 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 54.9164 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 169.3454 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) -56.5184 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 71.9976 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -173.0569 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) 64.9078 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -166.5762 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -51.6307 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,15) -178.4014 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -49.8855 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) 65.06 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0017 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 123.7537 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.7062 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.7573 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.002 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.5381 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.7025 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.5422 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.002 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,21) -101.5573 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,21) 24.0092 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,21) 142.721 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.5985 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 172.5696 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,15) 70.0362 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -157.55 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 47.6181 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,15) -54.9153 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 88.021 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -66.8109 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,15) -169.3443 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,21) -24.0064 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,21) 101.5599 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,21) -142.7182 calculate D2E/DX2 analytically ! ! D59 D(1,6,15,16) 56.5179 calculate D2E/DX2 analytically ! ! D60 D(1,6,15,18) -71.9981 calculate D2E/DX2 analytically ! ! D61 D(1,6,15,22) 173.0564 calculate D2E/DX2 analytically ! ! D62 D(5,6,15,16) -64.9083 calculate D2E/DX2 analytically ! ! D63 D(5,6,15,18) 166.5757 calculate D2E/DX2 analytically ! ! D64 D(5,6,15,22) 51.6301 calculate D2E/DX2 analytically ! ! D65 D(12,6,15,16) 178.401 calculate D2E/DX2 analytically ! ! D66 D(12,6,15,18) 49.885 calculate D2E/DX2 analytically ! ! D67 D(12,6,15,22) -65.0606 calculate D2E/DX2 analytically ! ! D68 D(4,10,21,11) -25.9614 calculate D2E/DX2 analytically ! ! D69 D(4,10,21,17) 72.6978 calculate D2E/DX2 analytically ! ! D70 D(5,11,21,10) 25.9602 calculate D2E/DX2 analytically ! ! D71 D(5,11,21,17) -72.6999 calculate D2E/DX2 analytically ! ! D72 D(6,15,16,3) 0.0001 calculate D2E/DX2 analytically ! ! D73 D(6,15,16,19) -101.185 calculate D2E/DX2 analytically ! ! D74 D(6,15,16,23) 115.1048 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,3) 101.1837 calculate D2E/DX2 analytically ! ! D76 D(18,15,16,19) -0.0015 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,23) -143.7116 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,3) -115.1045 calculate D2E/DX2 analytically ! ! D79 D(22,15,16,19) 143.7104 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,23) 0.0002 calculate D2E/DX2 analytically ! ! D81 D(6,15,22,17) -109.4341 calculate D2E/DX2 analytically ! ! D82 D(16,15,22,17) 5.649 calculate D2E/DX2 analytically ! ! D83 D(18,15,22,17) 154.4728 calculate D2E/DX2 analytically ! ! D84 D(3,16,23,17) 109.4346 calculate D2E/DX2 analytically ! ! D85 D(15,16,23,17) -5.6493 calculate D2E/DX2 analytically ! ! D86 D(19,16,23,17) -154.4716 calculate D2E/DX2 analytically ! ! D87 D(20,17,21,10) 148.64 calculate D2E/DX2 analytically ! ! D88 D(20,17,21,11) -148.6402 calculate D2E/DX2 analytically ! ! D89 D(22,17,21,10) -90.342 calculate D2E/DX2 analytically ! ! D90 D(22,17,21,11) -27.6222 calculate D2E/DX2 analytically ! ! D91 D(23,17,21,10) 27.6219 calculate D2E/DX2 analytically ! ! D92 D(23,17,21,11) 90.3417 calculate D2E/DX2 analytically ! ! D93 D(20,17,22,15) -128.3605 calculate D2E/DX2 analytically ! ! D94 D(21,17,22,15) 110.4608 calculate D2E/DX2 analytically ! ! D95 D(23,17,22,15) -9.0443 calculate D2E/DX2 analytically ! ! D96 D(20,17,23,16) 128.3606 calculate D2E/DX2 analytically ! ! D97 D(21,17,23,16) -110.4606 calculate D2E/DX2 analytically ! ! D98 D(22,17,23,16) 9.0444 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 -2.118664 -0.703525 -0.657104 2 6 0 -2.118507 0.704254 -0.656780 3 6 0 -1.176013 1.364625 0.116621 4 6 0 -0.728728 0.778818 1.440363 5 6 0 -0.728883 -0.779372 1.439997 6 6 0 -1.176324 -1.364467 0.115994 7 1 0 -2.684464 -1.243786 -1.413663 8 1 0 -2.684183 1.244991 -1.413093 9 1 0 -1.073573 2.444790 0.022679 10 1 0 0.254360 1.183127 1.705434 11 1 0 0.254133 -1.184001 1.704845 12 1 0 -1.074121 -2.444610 0.021546 13 1 0 -1.417906 -1.142294 2.215296 14 1 0 -1.417705 1.141514 2.215807 15 6 0 0.739772 -0.694419 -0.998711 16 6 0 0.739904 0.694725 -0.998379 17 6 0 2.430801 -0.000328 0.335618 18 1 0 0.459939 -1.344421 -1.810923 19 1 0 0.460214 1.345160 -1.810294 20 1 0 3.507616 -0.000382 0.120943 21 1 0 2.263122 -0.000571 1.421436 22 8 0 1.822511 -1.148055 -0.249011 23 8 0 1.822735 1.147795 -0.248465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407779 0.000000 3 C 2.400934 1.386554 0.000000 4 C 2.920382 2.516953 1.515099 0.000000 5 C 2.516958 2.920390 2.558901 1.558190 0.000000 6 C 1.386553 2.400936 2.729092 2.558899 1.515099 7 H 1.088299 2.165189 3.379498 4.007655 3.490467 8 H 2.165189 1.088298 2.151491 3.490463 4.007663 9 H 3.386179 2.140798 1.089071 2.214545 3.538760 10 H 3.843473 3.382288 2.145516 1.095532 2.211023 11 H 3.382282 3.843462 3.326150 2.211024 1.095532 12 H 2.140797 3.386180 3.811783 3.538760 2.214545 13 H 2.989024 3.485600 3.278352 2.183154 1.098887 14 H 3.485560 2.988993 2.124800 1.098887 2.183153 15 C 2.878790 3.200462 3.025535 3.205620 2.848063 16 C 3.200466 2.878766 2.315757 2.848054 3.205617 17 C 4.709311 4.709298 3.862663 3.436590 3.436592 18 H 2.896764 3.489628 3.705496 4.061026 3.507287 19 H 3.489637 2.896749 2.527968 3.507292 4.061033 20 H 5.723180 5.723165 4.878488 4.504956 4.504959 21 H 4.900462 4.900452 3.923513 3.091759 3.091759 22 O 3.987105 4.373665 3.929173 3.616026 3.081929 23 O 4.373671 3.987084 3.028662 3.081922 3.616024 6 7 8 9 10 6 C 0.000000 7 H 2.151488 0.000000 8 H 3.379499 2.488777 0.000000 9 H 3.811785 4.273598 2.468810 0.000000 10 H 3.326171 4.924974 4.285333 2.487341 0.000000 11 H 2.145512 4.285326 4.924961 4.214334 2.367128 12 H 1.089071 2.468807 4.273598 4.889400 4.214358 13 H 2.124804 3.844973 4.524134 4.218211 2.909298 14 H 3.278325 4.524090 3.844943 2.574251 1.748718 15 C 2.315805 3.492761 3.956828 3.766442 3.327642 16 C 3.025563 3.956840 3.492728 2.719188 2.790143 17 C 3.862701 5.547261 5.547240 4.284526 2.830875 18 H 2.527997 3.170996 4.092533 4.480165 4.335381 19 H 3.705526 4.092549 3.170968 2.630870 3.525476 20 H 4.878529 6.499456 6.499430 5.193825 3.807228 21 H 3.923542 5.836264 5.836249 4.366904 2.348813 22 O 3.028709 4.656007 5.233741 4.622732 3.422479 23 O 3.929204 5.233755 4.655976 3.185014 2.505747 11 12 13 14 15 11 H 0.000000 12 H 2.487346 0.000000 13 H 1.748717 2.574248 0.000000 14 H 2.909320 4.218188 2.283808 0.000000 15 C 2.790117 2.719246 3.896922 4.284680 0.000000 16 C 3.327613 3.766478 4.284681 3.896908 1.389144 17 C 2.830856 4.284580 4.432811 4.432822 2.263134 18 H 3.525439 2.630912 4.447201 5.091167 1.077264 19 H 4.335359 4.480198 5.091183 4.447195 2.212850 20 H 3.807211 5.193885 5.472755 5.472767 3.065334 21 H 2.348801 4.366945 3.934935 3.934956 2.942640 22 O 2.505724 3.185079 4.071012 4.670809 1.392896 23 O 3.422456 4.622775 4.670800 4.071011 2.264824 16 17 18 19 20 16 C 0.000000 17 C 2.263135 0.000000 18 H 2.212854 3.209131 0.000000 19 H 1.077264 3.209126 2.689582 0.000000 20 H 3.065336 1.098006 3.850569 3.850561 0.000000 21 H 2.942641 1.098688 3.937708 3.937709 1.800013 22 O 2.264825 1.424460 2.082002 3.241849 2.072100 23 O 1.392899 1.424458 3.241856 2.082001 2.072099 21 22 23 21 H 0.000000 22 O 2.073945 0.000000 23 O 2.073946 2.295850 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 -2.109943 -0.703863 -0.725995 2 6 0 -2.109922 0.703916 -0.725975 3 6 0 -1.193954 1.364545 0.078453 4 6 0 -0.791260 0.779067 1.416579 5 6 0 -0.791265 -0.779123 1.416550 6 6 0 -1.194001 -1.364547 0.078415 7 1 0 -2.650005 -1.244342 -1.500985 8 1 0 -2.649965 1.244434 -1.500951 9 1 0 -1.088516 2.444699 -0.012238 10 1 0 0.182350 1.183528 1.714381 11 1 0 0.182353 -1.183600 1.714304 12 1 0 -1.088592 -2.444701 -0.012316 13 1 0 -1.505867 -1.141943 2.168386 14 1 0 -1.505887 1.141865 2.168402 15 6 0 0.758340 -0.694557 -0.971553 16 6 0 0.758337 0.694588 -0.971522 17 6 0 2.403609 -0.000014 0.418583 18 1 0 0.505961 -1.344761 -1.792550 19 1 0 0.505975 1.344820 -1.792503 20 1 0 3.487018 -0.000011 0.240139 21 1 0 2.199611 -0.000039 1.498166 22 8 0 1.815369 -1.147927 -0.185865 23 8 0 1.815371 1.147923 -0.185815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101346 1.0129996 0.9488843 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 650.5670213632 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) = -500.488668907 A.U. after 1 cycles NFock= 1 Conv=0.52D-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= 2.54D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.79D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.06D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 9.90D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.83D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.27 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 -- -19.17683 -19.17683 -10.29231 -10.23859 -10.23800 Alpha occ. eigenvalues -- -10.18642 -10.18640 -10.18036 -10.18018 -10.16936 Alpha occ. eigenvalues -- -10.16885 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60400 Alpha occ. eigenvalues -- -0.58467 -0.53238 -0.51156 -0.49417 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44352 -0.44106 -0.40558 -0.39791 Alpha occ. eigenvalues -- -0.38962 -0.38414 -0.37331 -0.35526 -0.34883 Alpha occ. eigenvalues -- -0.32855 -0.31941 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00700 0.01023 0.08383 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12245 0.12317 0.13517 0.14425 0.14525 Alpha virt. eigenvalues -- 0.16393 0.17144 0.17766 0.19268 0.19776 Alpha virt. eigenvalues -- 0.20301 0.22894 0.23614 0.24277 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31367 0.32664 0.37018 0.43219 Alpha virt. eigenvalues -- 0.47397 0.47803 0.49138 0.50834 0.52319 Alpha virt. eigenvalues -- 0.54656 0.54790 0.54867 0.56892 0.57934 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61827 0.63629 0.66308 Alpha virt. eigenvalues -- 0.67866 0.71279 0.72291 0.74094 0.75188 Alpha virt. eigenvalues -- 0.77537 0.79575 0.79883 0.81073 0.82850 Alpha virt. eigenvalues -- 0.84231 0.85443 0.86446 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88521 0.88710 0.89804 0.91389 0.93717 Alpha virt. eigenvalues -- 0.94032 0.95131 1.00785 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02735 1.09219 1.09927 1.11416 1.14931 Alpha virt. eigenvalues -- 1.15193 1.18966 1.20408 1.25124 1.26441 Alpha virt. eigenvalues -- 1.36737 1.37044 1.39838 1.42707 1.43213 Alpha virt. eigenvalues -- 1.43859 1.47572 1.49212 1.52643 1.58530 Alpha virt. eigenvalues -- 1.64000 1.66099 1.72044 1.72338 1.75850 Alpha virt. eigenvalues -- 1.77095 1.79420 1.86005 1.87782 1.88540 Alpha virt. eigenvalues -- 1.90837 1.93573 1.95827 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98108 2.00053 2.01943 2.04145 2.08895 Alpha virt. eigenvalues -- 2.12023 2.14087 2.16025 2.23011 2.25484 Alpha virt. eigenvalues -- 2.26198 2.27989 2.29201 2.30974 2.31861 Alpha virt. eigenvalues -- 2.37124 2.40155 2.43454 2.44812 2.45150 Alpha virt. eigenvalues -- 2.48404 2.52232 2.54540 2.59901 2.62749 Alpha virt. eigenvalues -- 2.64524 2.67568 2.69302 2.69445 2.73618 Alpha virt. eigenvalues -- 2.76591 2.80409 2.86694 2.87989 2.94461 Alpha virt. eigenvalues -- 3.10584 3.13132 4.00634 4.10604 4.12767 Alpha virt. eigenvalues -- 4.25190 4.26807 4.36216 4.37014 4.44863 Alpha virt. eigenvalues -- 4.48931 4.64969 4.87480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906166 0.509842 -0.043932 -0.031236 -0.023511 0.553538 2 C 0.509842 4.906179 0.553531 -0.023511 -0.031236 -0.043932 3 C -0.043932 0.553531 4.999207 0.374468 -0.033019 -0.022717 4 C -0.031236 -0.023511 0.374468 5.060693 0.333678 -0.033020 5 C -0.023511 -0.031236 -0.033019 0.333678 5.060694 0.374469 6 C 0.553538 -0.043932 -0.022717 -0.033020 0.374469 4.999201 7 H 0.367127 -0.051753 0.006078 -0.000156 0.005699 -0.052129 8 H -0.051753 0.367128 -0.052129 0.005699 -0.000156 0.006078 9 H 0.007379 -0.042417 0.361913 -0.051204 0.005214 0.000137 10 H 0.001074 0.003491 -0.033815 0.352728 -0.027678 0.001389 11 H 0.003491 0.001075 0.001388 -0.027677 0.352728 -0.033815 12 H -0.042417 0.007379 0.000137 0.005214 -0.051205 0.361913 13 H -0.005861 0.001687 0.002384 -0.034055 0.375813 -0.039428 14 H 0.001687 -0.005861 -0.039428 0.375813 -0.034055 0.002383 15 C -0.016890 -0.022834 -0.006326 -0.014432 -0.004109 0.109557 16 C -0.022833 -0.016894 0.109562 -0.004111 -0.014431 -0.006326 17 C -0.000126 -0.000126 0.000260 -0.000450 -0.000450 0.000260 18 H -0.004208 0.002102 0.001039 0.000286 0.000460 -0.018597 19 H 0.002102 -0.004208 -0.018599 0.000460 0.000286 0.001039 20 H 0.000006 0.000006 -0.000074 0.000066 0.000066 -0.000074 21 H -0.000062 -0.000062 0.000714 0.000525 0.000525 0.000714 22 O 0.000580 0.000474 -0.000389 0.000322 -0.004531 -0.010803 23 O 0.000474 0.000580 -0.010804 -0.004530 0.000322 -0.000389 7 8 9 10 11 12 1 C 0.367127 -0.051753 0.007379 0.001074 0.003491 -0.042417 2 C -0.051753 0.367128 -0.042417 0.003491 0.001075 0.007379 3 C 0.006078 -0.052129 0.361913 -0.033815 0.001388 0.000137 4 C -0.000156 0.005699 -0.051204 0.352728 -0.027677 0.005214 5 C 0.005699 -0.000156 0.005214 -0.027678 0.352728 -0.051205 6 C -0.052129 0.006078 0.000137 0.001389 -0.033815 0.361913 7 H 0.624234 -0.007408 -0.000145 0.000017 -0.000199 -0.007996 8 H -0.007408 0.624234 -0.007996 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007996 0.613635 -0.000666 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000666 0.605912 -0.012413 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012413 0.605913 -0.000666 12 H -0.007996 -0.000145 -0.000004 -0.000156 -0.000666 0.613635 13 H -0.000050 -0.000001 -0.000112 0.004405 -0.042565 -0.000655 14 H -0.000001 -0.000050 -0.000655 -0.042564 0.004405 -0.000112 15 C 0.000631 -0.000074 0.001100 0.000552 -0.010529 -0.008895 16 C -0.000074 0.000631 -0.008896 -0.010528 0.000552 0.001100 17 C 0.000000 0.000000 -0.000038 -0.000297 -0.000297 -0.000038 18 H 0.000298 0.000020 -0.000033 -0.000050 0.000523 -0.000381 19 H 0.000020 0.000298 -0.000381 0.000523 -0.000050 -0.000033 20 H 0.000000 0.000000 0.000000 0.000260 0.000260 0.000000 21 H 0.000000 0.000000 0.000009 -0.001811 -0.001811 0.000009 22 O -0.000014 0.000001 -0.000011 0.000125 0.013120 0.000524 23 O 0.000001 -0.000014 0.000524 0.013119 0.000125 -0.000011 13 14 15 16 17 18 1 C -0.005861 0.001687 -0.016890 -0.022833 -0.000126 -0.004208 2 C 0.001687 -0.005861 -0.022834 -0.016894 -0.000126 0.002102 3 C 0.002384 -0.039428 -0.006326 0.109562 0.000260 0.001039 4 C -0.034055 0.375813 -0.014432 -0.004111 -0.000450 0.000286 5 C 0.375813 -0.034055 -0.004109 -0.014431 -0.000450 0.000460 6 C -0.039428 0.002383 0.109557 -0.006326 0.000260 -0.018597 7 H -0.000050 -0.000001 0.000631 -0.000074 0.000000 0.000298 8 H -0.000001 -0.000050 -0.000074 0.000631 0.000000 0.000020 9 H -0.000112 -0.000655 0.001100 -0.008896 -0.000038 -0.000033 10 H 0.004405 -0.042564 0.000552 -0.010528 -0.000297 -0.000050 11 H -0.042565 0.004405 -0.010529 0.000552 -0.000297 0.000523 12 H -0.000655 -0.000112 -0.008895 0.001100 -0.000038 -0.000381 13 H 0.602087 -0.012449 0.002064 0.000342 -0.000014 -0.000059 14 H -0.012449 0.602086 0.000342 0.002064 -0.000014 0.000003 15 C 0.002064 0.000342 4.923721 0.490351 -0.058168 0.381038 16 C 0.000342 0.002064 0.490351 4.923724 -0.058168 -0.042179 17 C -0.000014 -0.000014 -0.058168 -0.058168 4.669078 0.005649 18 H -0.000059 0.000003 0.381038 -0.042179 0.005649 0.540660 19 H 0.000003 -0.000059 -0.042179 0.381039 0.005649 -0.000190 20 H -0.000002 -0.000002 0.003983 0.003983 0.366234 0.000081 21 H 0.000088 0.000088 0.004889 0.004889 0.360605 -0.000393 22 O 0.000030 -0.000028 0.230609 -0.039172 0.255651 -0.036729 23 O -0.000028 0.000030 -0.039172 0.230607 0.255652 0.002500 19 20 21 22 23 1 C 0.002102 0.000006 -0.000062 0.000580 0.000474 2 C -0.004208 0.000006 -0.000062 0.000474 0.000580 3 C -0.018599 -0.000074 0.000714 -0.000389 -0.010804 4 C 0.000460 0.000066 0.000525 0.000322 -0.004530 5 C 0.000286 0.000066 0.000525 -0.004531 0.000322 6 C 0.001039 -0.000074 0.000714 -0.010803 -0.000389 7 H 0.000020 0.000000 0.000000 -0.000014 0.000001 8 H 0.000298 0.000000 0.000000 0.000001 -0.000014 9 H -0.000381 0.000000 0.000009 -0.000011 0.000524 10 H 0.000523 0.000260 -0.001811 0.000125 0.013119 11 H -0.000050 0.000260 -0.001811 0.013120 0.000125 12 H -0.000033 0.000000 0.000009 0.000524 -0.000011 13 H 0.000003 -0.000002 0.000088 0.000030 -0.000028 14 H -0.000059 -0.000002 0.000088 -0.000028 0.000030 15 C -0.042179 0.003983 0.004889 0.230609 -0.039172 16 C 0.381039 0.003983 0.004889 -0.039172 0.230607 17 C 0.005649 0.366234 0.360605 0.255651 0.255652 18 H -0.000190 0.000081 -0.000393 -0.036729 0.002500 19 H 0.540663 0.000081 -0.000393 0.002500 -0.036729 20 H 0.000081 0.618332 -0.072770 -0.035481 -0.035481 21 H -0.000393 -0.072770 0.665557 -0.050935 -0.050936 22 O 0.002500 -0.035481 -0.050935 8.190605 -0.042485 23 O -0.036729 -0.035481 -0.050936 -0.042485 8.190608 Mulliken charges: 1 1 C -0.110640 2 C -0.110640 3 C -0.149450 4 C -0.285571 5 C -0.285574 6 C -0.149449 7 H 0.115819 8 H 0.115819 9 H 0.122803 10 H 0.146581 11 H 0.146582 12 H 0.122802 13 H 0.146376 14 H 0.146377 15 C 0.074771 16 C 0.074770 17 C 0.199147 18 H 0.168160 19 H 0.168160 20 H 0.150524 21 H 0.140559 22 O -0.473963 23 O -0.473965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005179 2 C 0.005179 3 C -0.026646 4 C 0.007387 5 C 0.007385 6 C -0.026647 15 C 0.242931 16 C 0.242929 17 C 0.490230 22 O -0.473963 23 O -0.473965 APT charges: 1 1 C -0.099180 2 C -0.099200 3 C 0.123491 4 C 0.068885 5 C 0.068884 6 C 0.123478 7 H 0.001907 8 H 0.001908 9 H -0.027063 10 H -0.021235 11 H -0.021234 12 H -0.027064 13 H -0.041873 14 H -0.041873 15 C 0.345476 16 C 0.345466 17 C 0.788372 18 H 0.008270 19 H 0.008269 20 H -0.078382 21 H -0.070639 22 O -0.678338 23 O -0.678325 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097273 2 C -0.097292 3 C 0.096428 4 C 0.005777 5 C 0.005777 6 C 0.096415 15 C 0.353746 16 C 0.353735 17 C 0.639350 22 O -0.678338 23 O -0.678325 Electronic spatial extent (au): = 1462.6301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2917 Y= 0.0000 Z= -0.2509 Tot= 0.3848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0625 YY= -66.2559 ZZ= -61.0979 XY= 0.0000 XZ= 2.5947 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5904 YY= -1.7838 ZZ= 3.3742 XY= 0.0000 XZ= 2.5947 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3171 YYY= 0.0002 ZZZ= -4.5888 XYY= -4.5830 XXY= -0.0003 XXZ= 2.3150 XZZ= 4.2933 YZZ= -0.0001 YYZ= -4.6330 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.0948 YYYY= -454.0209 ZZZZ= -400.7567 XXXY= -0.0003 XXXZ= 25.2735 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= -1.4328 ZZZY= 0.0005 XXYY= -270.2544 XXZZ= -230.4220 YYZZ= -137.0069 XXYZ= -0.0005 YYXZ= 2.4779 ZZXY= 0.0001 N-N= 6.505670213632D+02 E-N=-2.466103117657D+03 KE= 4.958571246001D+02 Exact polarizability: 121.164 0.000 96.575 6.402 0.000 86.085 Approx polarizability: 203.949 -0.001 180.119 8.206 0.000 127.239 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 --- -528.5985 -6.8678 -2.1942 -0.0003 0.0006 0.0007 Low frequencies --- 12.4053 98.6579 123.9026 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.4940217 5.1113849 8.9513642 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 -- -528.5984 98.6526 123.8985 Red. masses -- 6.9494 4.2687 2.4724 Frc consts -- 1.1441 0.0245 0.0224 IR Inten -- 0.4079 0.0099 10.1134 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 2 6 0.01 -0.06 -0.03 0.08 0.09 0.02 0.02 0.00 0.02 3 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 0.01 0.00 0.03 4 6 0.00 0.00 0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 5 6 0.00 0.00 0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 6 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 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 -0.03 -0.01 0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 11 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 12 1 0.16 0.06 -0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 13 1 -0.11 -0.02 -0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 14 1 -0.11 0.02 -0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 15 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 16 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 17 6 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 0.15 18 1 0.23 0.15 -0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 19 1 0.23 -0.15 -0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 20 1 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.11 0.00 0.63 21 1 -0.04 0.00 -0.01 0.00 0.30 0.00 -0.67 0.00 0.06 22 8 -0.03 0.02 -0.03 0.03 0.08 0.15 0.09 0.01 -0.13 23 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.3171 173.4332 200.5774 Red. masses -- 4.5063 4.0398 1.8509 Frc consts -- 0.0486 0.0716 0.0439 IR Inten -- 0.0261 0.4450 0.0459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 3 6 0.20 -0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 5 6 0.03 0.01 0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 6 6 -0.20 -0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 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 -0.10 0.05 0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 11 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 12 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 1 0.20 0.04 0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 14 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 15 6 0.06 0.07 -0.09 0.02 0.00 -0.09 0.01 0.02 0.00 16 6 -0.06 0.07 0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 17 6 0.00 -0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 18 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 19 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 0.03 0.01 20 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 21 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 22 8 0.08 0.02 -0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 23 8 -0.08 0.02 0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 7 8 9 A A A Frequencies -- 244.2279 278.2718 369.6827 Red. masses -- 6.9646 4.5439 3.0220 Frc consts -- 0.2448 0.2073 0.2433 IR Inten -- 0.3916 0.2562 0.6280 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 5 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 6 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 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 -0.05 0.10 0.05 -0.01 0.00 0.14 -0.19 -0.01 0.28 11 1 0.05 0.10 -0.05 -0.01 0.00 0.14 -0.19 0.01 0.28 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 14 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 15 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 16 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 17 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 18 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 19 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 20 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 21 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 22 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 23 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8389 539.4473 592.9106 Red. masses -- 4.7151 4.0286 3.8957 Frc consts -- 0.7165 0.6907 0.8069 IR Inten -- 6.5680 0.8313 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 0.20 0.21 0.14 0.00 0.04 -0.06 -0.16 2 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 0.16 3 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.11 -0.03 0.01 4 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 5 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 6 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.10 -0.04 -0.01 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 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 11 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 12 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 13 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 14 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 15 6 -0.20 0.00 0.17 -0.01 0.00 0.03 -0.19 0.00 0.18 16 6 0.20 0.00 -0.17 0.01 0.00 -0.03 0.19 0.00 -0.18 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 19 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 20 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 22 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 0.05 0.03 -0.06 23 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 -0.05 0.03 0.06 13 14 15 A A A Frequencies -- 595.6399 707.3291 745.7389 Red. masses -- 5.4305 1.2346 5.6416 Frc consts -- 1.1352 0.3639 1.8485 IR Inten -- 0.8993 31.5596 1.8815 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 2 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 3 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 4 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 5 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 6 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 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 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 11 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 12 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 13 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 14 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 15 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 16 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 17 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 18 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 19 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 20 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 21 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 22 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.7735 811.9743 834.8123 Red. masses -- 1.2026 1.8106 1.4795 Frc consts -- 0.4342 0.7033 0.6075 IR Inten -- 8.7777 0.0029 19.2874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 -0.04 0.03 0.06 0.01 0.00 2 6 -0.03 0.00 0.03 0.10 -0.04 -0.03 -0.06 0.01 0.00 3 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 4 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 5 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 6 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 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 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.01 -0.05 11 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 -0.01 0.05 12 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 13 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.02 -0.15 14 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.02 0.15 15 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 16 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 17 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 18 1 0.37 0.21 -0.32 -0.18 -0.05 0.21 -0.36 -0.21 0.42 19 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 20 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 21 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 22 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 23 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 840.1834 855.6593 875.8036 Red. masses -- 2.2495 1.4302 3.2704 Frc consts -- 0.9356 0.6169 1.4780 IR Inten -- 0.0195 0.2016 20.2851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 2 6 -0.05 0.01 -0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 3 6 -0.03 0.08 -0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 4 6 0.11 0.14 0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 5 6 0.11 -0.14 0.10 0.05 0.06 -0.08 0.02 0.01 0.01 6 6 -0.03 -0.08 -0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 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 -0.08 0.41 0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 11 1 -0.08 -0.41 0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 12 1 -0.01 -0.07 -0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 13 1 -0.21 0.15 -0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 14 1 -0.21 -0.15 -0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 15 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 16 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 17 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 18 1 0.04 0.04 -0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 19 1 0.04 -0.04 -0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 20 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8142 948.6149 961.8577 Red. masses -- 2.2216 3.1678 1.2944 Frc consts -- 1.1195 1.6795 0.7056 IR Inten -- 0.6120 48.4864 1.5852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 2 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 3 6 -0.01 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 5 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 6 6 0.01 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 7 1 -0.22 0.24 -0.07 -0.22 0.03 0.11 -0.24 -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 0.26 -0.06 -0.02 0.08 0.50 -0.07 -0.15 10 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 11 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 12 1 0.05 -0.11 -0.26 0.05 -0.02 -0.08 0.50 0.07 -0.15 13 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 14 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 15 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 16 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 17 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 18 1 -0.01 -0.10 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 19 1 0.01 -0.10 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 20 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 21 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 22 8 -0.01 0.04 -0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 23 8 0.01 0.04 0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 962.4976 1007.0519 1012.0671 Red. masses -- 1.7866 5.4184 1.7598 Frc consts -- 0.9752 3.2376 1.0620 IR Inten -- 12.9406 19.5919 7.3785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 3 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 5 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 6 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 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 0.01 0.02 -0.49 0.00 0.34 10 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 11 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 12 1 -0.13 -0.11 -0.01 -0.23 -0.01 0.03 0.49 0.00 -0.34 13 1 -0.06 0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 14 1 0.06 0.08 0.12 0.04 0.12 0.00 0.01 0.05 0.06 15 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 16 6 0.01 0.01 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 17 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 18 1 -0.07 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 19 1 0.07 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 20 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 21 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.05 0.17 -0.02 0.01 0.01 0.00 23 8 0.00 -0.02 0.00 -0.05 -0.17 -0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1022.2373 1053.6424 1071.1716 Red. masses -- 2.7687 1.9942 2.0392 Frc consts -- 1.7046 1.3044 1.3786 IR Inten -- 5.1655 5.9394 96.9399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 -0.07 0.03 0.02 0.06 -0.01 -0.03 0.00 2 6 -0.11 0.11 -0.07 -0.03 0.02 -0.06 -0.01 0.03 0.00 3 6 0.05 0.13 -0.02 -0.07 -0.04 0.05 0.03 0.00 -0.04 4 6 0.03 -0.15 0.06 0.17 0.01 -0.01 0.01 -0.01 0.02 5 6 0.03 0.15 0.06 -0.17 0.01 0.01 0.01 0.01 0.02 6 6 0.05 -0.13 -0.02 0.07 -0.04 -0.05 0.03 0.00 -0.04 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 0.05 -0.32 0.23 -0.02 0.13 0.44 0.03 -0.10 0.06 11 1 0.05 0.32 0.23 0.02 0.13 -0.44 0.03 0.10 0.06 12 1 0.15 -0.17 0.33 -0.13 -0.07 0.06 -0.14 -0.03 0.08 13 1 0.03 0.17 0.06 0.25 -0.05 0.38 0.00 -0.12 -0.05 14 1 0.03 -0.17 0.06 -0.25 -0.05 -0.38 0.00 0.12 -0.05 15 6 0.01 -0.02 0.00 0.03 0.01 0.03 0.04 0.11 0.03 16 6 0.01 0.02 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 17 6 -0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 0.13 18 1 -0.01 -0.13 0.08 0.06 0.00 0.03 -0.29 0.50 -0.17 19 1 -0.01 0.13 0.08 -0.06 0.00 -0.03 -0.29 -0.50 -0.17 20 1 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 0.11 21 1 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.09 0.00 0.11 22 8 0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.08 0.00 -0.06 23 8 0.01 0.00 0.01 0.02 -0.01 0.01 -0.08 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.1831 1111.4434 1158.1759 Red. masses -- 3.1576 1.7231 1.4829 Frc consts -- 2.2314 1.2541 1.1720 IR Inten -- 0.6333 0.6243 6.9970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 5 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 6 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 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 0.01 -0.05 -0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 11 1 -0.01 -0.05 0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 12 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 13 1 -0.05 0.01 -0.08 0.03 0.24 0.11 0.01 0.03 0.02 14 1 0.05 0.01 0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 15 6 0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 0.01 16 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 0.01 17 6 0.00 0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 18 1 0.58 0.11 -0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 19 1 -0.58 0.11 0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 20 1 0.00 -0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 21 1 0.00 -0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 22 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 23 8 0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5631 1184.8321 1206.1658 Red. masses -- 1.1410 1.1723 1.8402 Frc consts -- 0.9433 0.9696 1.5774 IR Inten -- 47.0615 0.0017 208.1026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 -0.01 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.01 0.00 3 6 0.02 0.00 0.01 0.04 0.04 0.05 0.01 0.01 0.00 4 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 5 6 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 6 6 0.02 0.00 0.01 -0.04 0.04 -0.05 0.01 -0.01 0.00 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 -0.06 0.28 -0.19 -0.01 0.06 -0.04 -0.02 0.01 -0.02 11 1 -0.06 -0.28 -0.19 0.01 0.06 0.04 -0.02 -0.01 -0.02 12 1 0.18 -0.02 0.37 -0.30 0.05 -0.46 -0.10 0.00 -0.18 13 1 0.02 0.03 0.05 0.01 0.10 0.05 0.07 0.27 0.20 14 1 0.02 -0.03 0.05 -0.01 0.10 -0.05 0.07 -0.27 0.20 15 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 16 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 17 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 18 1 0.00 -0.03 0.05 0.00 0.00 -0.01 0.31 -0.31 0.18 19 1 0.00 0.03 0.05 0.00 0.00 0.01 0.31 0.31 0.18 20 1 0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 0.09 21 1 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 0.03 22 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 23 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 37 38 39 A A A Frequencies -- 1208.0487 1236.2884 1298.9141 Red. masses -- 1.0527 1.1802 1.0918 Frc consts -- 0.9052 1.0628 1.0853 IR Inten -- 0.0160 22.2139 3.1974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.01 -0.02 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 0.02 6 6 0.00 0.00 0.00 0.04 -0.01 -0.02 -0.02 0.00 0.01 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 0.00 -0.01 0.00 -0.06 0.22 -0.21 -0.07 0.40 -0.14 11 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 0.07 0.40 0.14 12 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 -0.01 0.01 -0.04 13 1 0.00 0.01 0.00 0.11 0.41 0.33 -0.04 -0.51 -0.21 14 1 0.00 0.01 0.00 0.11 -0.41 0.33 0.04 -0.51 0.21 15 6 0.00 0.00 0.01 -0.01 0.01 -0.03 0.01 -0.01 0.01 16 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 17 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 18 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 -0.03 0.05 -0.02 19 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 0.03 0.05 0.02 20 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 -0.03 0.00 22 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 23 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2625 1318.7676 1371.3706 Red. masses -- 1.2656 1.9464 1.3132 Frc consts -- 1.2743 1.9945 1.4551 IR Inten -- 0.0002 6.0119 0.8573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 2 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 4 6 0.00 0.00 -0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 5 6 0.00 0.00 0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 6 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 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 -0.01 0.04 -0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 11 1 0.01 0.04 0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 13 1 -0.01 -0.05 -0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 14 1 0.01 -0.05 0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 15 6 -0.06 0.06 -0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 16 6 0.06 0.06 0.05 0.02 0.03 -0.01 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 -0.46 0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 19 1 -0.38 -0.46 -0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 20 1 0.00 0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 21 1 0.00 0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 22 8 -0.01 -0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 -0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4684 1453.9350 1464.5695 Red. masses -- 1.5892 2.5677 1.3329 Frc consts -- 1.8443 3.1980 1.6844 IR Inten -- 2.7723 80.9768 4.2225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.04 -0.06 0.03 0.00 0.00 0.00 2 6 0.01 0.06 0.00 0.04 0.06 0.03 0.00 0.00 0.00 3 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 5 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 6 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 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 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 11 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 12 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 13 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 14 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 15 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 16 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 17 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 18 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 19 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 20 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 21 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 22 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 23 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.8428 1521.1870 1540.3475 Red. masses -- 1.9114 1.1015 1.2943 Frc consts -- 2.4762 1.5017 1.8093 IR Inten -- 16.9878 1.3339 6.2210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.02 2 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 0.02 0.06 0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 5 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 6 6 0.09 0.00 0.12 -0.01 0.01 -0.01 -0.02 0.02 -0.02 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 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 11 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 14 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 15 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 16 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 17 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 18 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 19 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 20 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.08 21 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.02 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.6648 1583.1086 1601.8484 Red. masses -- 2.9993 1.0960 3.6495 Frc consts -- 4.2986 1.6184 5.5173 IR Inten -- 8.1074 7.1140 1.9663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 2 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 3 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 4 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 5 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 6 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 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 0.14 -0.07 -0.37 -0.03 0.05 0.03 -0.04 0.01 0.23 11 1 0.14 0.07 -0.37 -0.03 -0.05 0.03 0.04 0.01 -0.23 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 13 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 14 1 -0.28 -0.08 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 15 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 18 1 0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 19 1 0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 20 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 21 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4269 3020.7871 3036.3584 Red. masses -- 1.0737 1.0554 1.0696 Frc consts -- 5.7597 5.6740 5.8098 IR Inten -- 20.5554 106.6435 72.4675 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 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 5 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 6 6 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 0.00 0.00 0.00 0.02 0.00 10 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 11 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 14 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.0622 3069.2971 3087.5316 Red. masses -- 1.1152 1.0900 1.0936 Frc consts -- 6.1569 6.0500 6.1421 IR Inten -- 86.4951 7.6572 35.9367 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 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 5 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 6 6 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 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 11 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 12 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 14 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 21 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4868 3159.2471 3171.8847 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4744 IR Inten -- 4.9194 5.7981 49.5628 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 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 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 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 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 11 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3185.8099 3291.0070 3307.7505 Red. masses -- 1.0972 1.0899 1.1013 Frc consts -- 6.5611 6.9549 7.0991 IR Inten -- 30.7714 0.0833 1.5840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 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 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 16 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 19 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.824111781.581291901.96137 X 0.99987 0.00000 0.01602 Y 0.00000 1.00000 -0.00001 Z -0.01602 0.00001 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 0.04862 0.04554 Rotational constants (GHZ): 1.91013 1.01300 0.94888 1 imaginary frequencies ignored. Zero-point vibrational energy 509201.0 (Joules/Mol) 121.70196 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.94 178.26 194.69 249.53 288.59 (Kelvin) 351.39 400.37 531.89 730.67 776.14 853.07 856.99 1017.69 1072.95 1126.24 1168.25 1201.11 1208.84 1231.10 1260.08 1330.60 1364.84 1383.90 1384.82 1448.92 1456.14 1470.77 1515.95 1541.18 1575.72 1599.12 1666.35 1704.32 1704.71 1735.40 1738.11 1778.74 1868.85 1880.86 1897.41 1973.09 2019.28 2091.89 2107.19 2133.48 2188.65 2216.21 2244.01 2277.74 2304.70 4341.40 4346.23 4368.64 4404.18 4416.03 4442.26 4537.16 4545.45 4563.63 4583.66 4735.02 4759.11 Zero-point correction= 0.193944 (Hartree/Particle) Thermal correction to Energy= 0.203262 Thermal correction to Enthalpy= 0.204206 Thermal correction to Gibbs Free Energy= 0.159517 Sum of electronic and zero-point Energies= -500.294724 Sum of electronic and thermal Energies= -500.285407 Sum of electronic and thermal Enthalpies= -500.284463 Sum of electronic and thermal Free Energies= -500.329151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.549 36.598 94.055 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.771 30.637 23.537 Vibration 1 0.604 1.950 3.481 Vibration 2 0.610 1.929 3.039 Vibration 3 0.613 1.918 2.869 Vibration 4 0.627 1.875 2.398 Vibration 5 0.638 1.839 2.128 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 0.894 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 0.423858D-73 -73.372779 -168.947068 Total V=0 0.684344D+16 15.835274 36.462067 Vib (Bot) 0.897668D-87 -87.046884 -200.432858 Vib (Bot) 1 0.208085D+01 0.318240 0.732774 Vib (Bot) 2 0.164788D+01 0.216926 0.499491 Vib (Bot) 3 0.150453D+01 0.177400 0.408479 Vib (Bot) 4 0.116067D+01 0.064708 0.148995 Vib (Bot) 5 0.993887D+00 -0.002663 -0.006132 Vib (Bot) 6 0.801302D+00 -0.096204 -0.221518 Vib (Bot) 7 0.691542D+00 -0.160181 -0.368831 Vib (Bot) 8 0.492581D+00 -0.307523 -0.708097 Vib (Bot) 9 0.321374D+00 -0.492989 -1.135150 Vib (Bot) 10 0.293852D+00 -0.531871 -1.224678 Vib (Bot) 11 0.253676D+00 -0.595720 -1.371696 Vib (Bot) 12 0.251812D+00 -0.598924 -1.379074 Vib (V=0) 0.144934D+03 2.161169 4.976276 Vib (V=0) 1 0.264007D+01 0.421616 0.970807 Vib (V=0) 2 0.222207D+01 0.346757 0.798438 Vib (V=0) 3 0.208544D+01 0.319197 0.734978 Vib (V=0) 4 0.176378D+01 0.246445 0.567461 Vib (V=0) 5 0.161257D+01 0.207519 0.477829 Vib (V=0) 6 0.144450D+01 0.159718 0.367765 Vib (V=0) 7 0.135336D+01 0.131415 0.302593 Vib (V=0) 8 0.120188D+01 0.079861 0.183887 Vib (V=0) 9 0.109437D+01 0.039166 0.090183 Vib (V=0) 10 0.107996D+01 0.033406 0.076920 Vib (V=0) 11 0.106067D+01 0.025581 0.058902 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 0.640509D+06 5.806526 13.370019 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001986 -0.000014642 0.000002189 2 6 -0.000002032 0.000014686 0.000002268 3 6 -0.000027029 0.000007948 0.000000676 4 6 -0.000012402 -0.000004091 0.000010001 5 6 -0.000012445 0.000004029 0.000009770 6 6 -0.000026552 -0.000007600 0.000000740 7 1 0.000001113 0.000000285 -0.000001505 8 1 0.000001087 -0.000000308 -0.000001479 9 1 -0.000001690 0.000000648 0.000004627 10 1 -0.000000923 0.000003124 0.000006692 11 1 -0.000000852 -0.000003268 0.000006932 12 1 -0.000001589 -0.000000694 0.000004570 13 1 -0.000002819 -0.000001540 -0.000002558 14 1 -0.000002745 0.000001562 -0.000002502 15 6 0.000023307 0.000014806 0.000003363 16 6 0.000023247 -0.000014611 0.000003398 17 6 0.000019901 -0.000000052 -0.000036628 18 1 -0.000004991 0.000004211 -0.000002660 19 1 -0.000004880 -0.000004252 -0.000002661 20 1 -0.000000412 -0.000000057 -0.000004858 21 1 -0.000015197 0.000000063 -0.000021419 22 8 0.000024995 -0.000001753 0.000010690 23 8 0.000024891 0.000001503 0.000010356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036628 RMS 0.000010972 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034449 RMS 0.000006359 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 --- -0.03185 0.00088 0.00111 0.00177 0.00431 Eigenvalues --- 0.00510 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02138 0.02234 Eigenvalues --- 0.02573 0.02660 0.03099 0.03272 0.03676 Eigenvalues --- 0.03991 0.04145 0.04596 0.04651 0.04938 Eigenvalues --- 0.05187 0.05246 0.05743 0.05913 0.06426 Eigenvalues --- 0.06815 0.07163 0.08899 0.09285 0.11252 Eigenvalues --- 0.11861 0.12443 0.12617 0.15479 0.16311 Eigenvalues --- 0.18365 0.18742 0.23370 0.24271 0.26918 Eigenvalues --- 0.27589 0.29673 0.30154 0.30789 0.32285 Eigenvalues --- 0.32448 0.32889 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38196 0.38373 Eigenvalues --- 0.41343 0.41750 0.43952 Eigenvectors required to have negative eigenvalues: R8 R16 D79 D77 D86 1 -0.56533 -0.56531 -0.16972 0.16972 0.14496 D83 D73 D75 R19 D11 1 -0.14496 -0.11837 0.11836 0.11428 -0.11058 Angle between quadratic step and forces= 68.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045225 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66032 0.00001 0.00000 -0.00004 -0.00004 2.66027 R2 2.62021 0.00000 0.00000 0.00009 0.00009 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62021 0.00000 0.00000 0.00009 0.00009 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86312 0.00000 0.00000 0.00004 0.00004 2.86317 R7 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37615 0.00003 0.00000 -0.00025 -0.00025 4.37590 R9 2.94455 0.00000 0.00000 -0.00001 -0.00001 2.94454 R10 2.07026 0.00001 0.00000 0.00003 0.00003 2.07028 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.86312 0.00000 0.00000 0.00004 0.00004 2.86317 R13 2.07026 0.00001 0.00000 0.00003 0.00003 2.07029 R14 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37624 0.00003 0.00000 -0.00034 -0.00034 4.37590 R17 4.43861 0.00001 0.00000 0.00251 0.00251 4.44112 R18 4.43859 0.00001 0.00000 0.00253 0.00253 4.44113 R19 2.62510 0.00000 0.00000 0.00015 0.00015 2.62525 R20 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R21 2.63219 0.00001 0.00000 0.00001 0.00001 2.63220 R22 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R23 2.63220 0.00001 0.00000 0.00000 0.00000 2.63220 R24 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R25 2.07622 0.00001 0.00000 -0.00004 -0.00004 2.07618 R26 2.69184 -0.00002 0.00000 -0.00005 -0.00005 2.69179 R27 2.69184 -0.00002 0.00000 -0.00004 -0.00004 2.69179 A1 2.06744 0.00000 0.00000 -0.00003 -0.00003 2.06741 A2 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A3 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A4 2.06743 0.00000 0.00000 -0.00002 -0.00002 2.06741 A5 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A6 2.09938 0.00000 0.00000 0.00001 0.00001 2.09938 A7 2.09886 0.00000 0.00000 -0.00008 -0.00008 2.09878 A8 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A9 1.72747 0.00000 0.00000 -0.00013 -0.00013 1.72734 A10 2.01649 0.00000 0.00000 -0.00005 -0.00005 2.01644 A11 1.63542 0.00000 0.00000 0.00037 0.00037 1.63579 A12 1.73915 0.00000 0.00000 0.00009 0.00009 1.73924 A13 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A14 1.91094 0.00000 0.00000 0.00006 0.00006 1.91100 A15 1.87950 0.00000 0.00000 -0.00004 -0.00004 1.87947 A16 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94893 A17 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A18 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A19 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A20 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94893 A21 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A22 1.91094 0.00000 0.00000 0.00006 0.00006 1.91100 A23 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.09887 0.00000 0.00000 -0.00009 -0.00009 2.09878 A26 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A27 1.72746 0.00000 0.00000 -0.00012 -0.00012 1.72734 A28 2.01649 0.00000 0.00000 -0.00005 -0.00005 2.01644 A29 1.63539 0.00000 0.00000 0.00039 0.00039 1.63578 A30 1.73916 0.00000 0.00000 0.00007 0.00007 1.73924 A31 2.15580 0.00000 0.00000 -0.00013 -0.00013 2.15568 A32 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15567 A33 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A34 1.54420 0.00000 0.00000 -0.00007 -0.00007 1.54413 A35 1.86487 0.00001 0.00000 0.00070 0.00070 1.86557 A36 2.21879 0.00000 0.00000 -0.00025 -0.00025 2.21853 A37 1.90231 0.00000 0.00000 -0.00003 -0.00003 1.90228 A38 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A39 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86429 A40 1.54422 0.00000 0.00000 -0.00008 -0.00008 1.54413 A41 1.86487 0.00001 0.00000 0.00070 0.00070 1.86557 A42 2.21878 0.00000 0.00000 -0.00025 -0.00025 2.21853 A43 1.90231 0.00000 0.00000 -0.00003 -0.00003 1.90228 A44 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A45 1.92079 0.00001 0.00000 0.00012 0.00013 1.92092 A46 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A47 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A48 1.91799 -0.00001 0.00000 -0.00011 -0.00011 1.91789 A49 1.91800 -0.00001 0.00000 -0.00011 -0.00011 1.91789 A50 1.87428 0.00002 0.00000 0.00004 0.00004 1.87432 A51 1.05622 0.00000 0.00000 -0.00068 -0.00068 1.05554 A52 1.82338 0.00002 0.00000 0.00061 0.00061 1.82399 A53 1.82337 0.00002 0.00000 0.00062 0.00062 1.82399 A54 1.86548 -0.00001 0.00000 -0.00004 -0.00004 1.86544 A55 1.86548 -0.00001 0.00000 -0.00004 -0.00004 1.86544 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90002 D3 -2.90007 0.00000 0.00000 0.00004 0.00004 -2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.60067 0.00000 0.00000 0.00025 0.00025 0.60093 D6 -2.99617 0.00000 0.00000 -0.00012 -0.00012 -2.99630 D7 -1.13872 0.00000 0.00000 -0.00011 -0.00011 -1.13883 D8 -2.78371 0.00000 0.00000 0.00021 0.00021 -2.78350 D9 -0.09737 0.00000 0.00000 -0.00017 -0.00017 -0.09754 D10 1.76009 0.00000 0.00000 -0.00016 -0.00016 1.75993 D11 -0.60069 0.00000 0.00000 -0.00023 -0.00023 -0.60093 D12 2.99618 0.00000 0.00000 0.00011 0.00011 2.99630 D13 1.13874 0.00000 0.00000 0.00009 0.00009 1.13883 D14 2.78369 0.00000 0.00000 -0.00019 -0.00019 2.78350 D15 0.09739 0.00000 0.00000 0.00015 0.00015 0.09754 D16 -1.76006 0.00000 0.00000 0.00013 0.00013 -1.75993 D17 0.56900 0.00000 0.00000 0.00021 0.00021 0.56921 D18 2.74982 0.00000 0.00000 0.00022 0.00022 2.75004 D19 -1.53620 0.00000 0.00000 0.00023 0.00023 -1.53597 D20 -3.01189 0.00000 0.00000 -0.00011 -0.00011 -3.01200 D21 -0.83107 0.00000 0.00000 -0.00011 -0.00011 -0.83118 D22 1.16609 0.00000 0.00000 -0.00009 -0.00009 1.16600 D23 -1.22235 0.00000 0.00000 0.00016 0.00016 -1.22219 D24 0.95847 0.00000 0.00000 0.00017 0.00017 0.95864 D25 2.95564 0.00000 0.00000 0.00018 0.00018 2.95582 D26 -0.98643 0.00000 0.00000 -0.00009 -0.00009 -0.98652 D27 1.25659 0.00000 0.00000 -0.00038 -0.00038 1.25621 D28 -3.02041 0.00000 0.00000 -0.00039 -0.00039 -3.02080 D29 1.13285 0.00000 0.00000 -0.00011 -0.00011 1.13274 D30 -2.90730 0.00000 0.00000 -0.00041 -0.00041 -2.90771 D31 -0.90113 0.00000 0.00000 -0.00042 -0.00042 -0.90154 D32 -3.11369 0.00000 0.00000 -0.00007 -0.00007 -3.11376 D33 -0.87067 0.00000 0.00000 -0.00036 -0.00036 -0.87103 D34 1.13551 0.00000 0.00000 -0.00037 -0.00037 1.13514 D35 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D36 2.15991 -0.00001 0.00000 0.00008 0.00008 2.15999 D37 -2.08927 0.00000 0.00000 0.00008 0.00008 -2.08918 D38 -2.15997 0.00001 0.00000 -0.00002 -0.00002 -2.15999 D39 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D40 2.03397 0.00000 0.00000 0.00004 0.00004 2.03401 D41 2.08920 0.00000 0.00000 -0.00002 -0.00002 2.08918 D42 -2.03404 0.00000 0.00000 0.00003 0.00003 -2.03401 D43 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D44 -1.77251 0.00001 0.00000 0.00127 0.00127 -1.77124 D45 0.41904 0.00000 0.00000 0.00127 0.00127 0.42031 D46 2.49095 0.00001 0.00000 0.00128 0.00128 2.49223 D47 -0.56895 0.00000 0.00000 -0.00026 -0.00026 -0.56921 D48 3.01191 0.00000 0.00000 0.00010 0.00010 3.01200 D49 1.22236 0.00000 0.00000 -0.00018 -0.00018 1.22219 D50 -2.74977 0.00000 0.00000 -0.00027 -0.00027 -2.75003 D51 0.83109 0.00000 0.00000 0.00008 0.00008 0.83118 D52 -0.95845 0.00000 0.00000 -0.00019 -0.00019 -0.95864 D53 1.53626 0.00000 0.00000 -0.00028 -0.00028 1.53597 D54 -1.16607 0.00000 0.00000 0.00007 0.00007 -1.16600 D55 -2.95562 0.00000 0.00000 -0.00020 -0.00020 -2.95582 D56 -0.41899 0.00000 0.00000 -0.00132 -0.00132 -0.42031 D57 1.77255 -0.00001 0.00000 -0.00131 -0.00131 1.77124 D58 -2.49090 -0.00001 0.00000 -0.00133 -0.00133 -2.49223 D59 0.98642 0.00000 0.00000 0.00009 0.00009 0.98652 D60 -1.25660 0.00000 0.00000 0.00039 0.00039 -1.25622 D61 3.02040 0.00000 0.00000 0.00040 0.00040 3.02080 D62 -1.13286 0.00000 0.00000 0.00012 0.00012 -1.13274 D63 2.90729 0.00000 0.00000 0.00042 0.00042 2.90771 D64 0.90112 0.00000 0.00000 0.00043 0.00043 0.90154 D65 3.11368 0.00000 0.00000 0.00007 0.00007 3.11376 D66 0.87066 0.00000 0.00000 0.00037 0.00037 0.87102 D67 -1.13552 0.00000 0.00000 0.00038 0.00038 -1.13514 D68 -0.45311 0.00000 0.00000 -0.00132 -0.00132 -0.45443 D69 1.26882 0.00000 0.00000 -0.00104 -0.00104 1.26778 D70 0.45309 0.00000 0.00000 0.00134 0.00134 0.45443 D71 -1.26885 -0.00001 0.00000 0.00107 0.00107 -1.26778 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -1.76601 0.00001 0.00000 0.00023 0.00023 -1.76578 D74 2.00896 0.00001 0.00000 0.00080 0.00080 2.00976 D75 1.76599 -0.00001 0.00000 -0.00021 -0.00021 1.76578 D76 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D77 -2.50824 0.00000 0.00000 0.00059 0.00059 -2.50765 D78 -2.00895 -0.00001 0.00000 -0.00080 -0.00080 -2.00976 D79 2.50822 0.00000 0.00000 -0.00057 -0.00057 2.50765 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -1.90999 -0.00001 0.00000 -0.00001 -0.00001 -1.91000 D82 0.09859 0.00000 0.00000 0.00034 0.00034 0.09893 D83 2.69606 -0.00001 0.00000 -0.00025 -0.00025 2.69581 D84 1.90999 0.00001 0.00000 0.00000 0.00000 1.91000 D85 -0.09860 0.00000 0.00000 -0.00033 -0.00033 -0.09893 D86 -2.69604 0.00001 0.00000 0.00023 0.00023 -2.69581 D87 2.59426 0.00000 0.00000 0.00026 0.00026 2.59452 D88 -2.59426 0.00000 0.00000 -0.00025 -0.00025 -2.59452 D89 -1.57677 0.00000 0.00000 0.00030 0.00030 -1.57647 D90 -0.48210 0.00000 0.00000 -0.00021 -0.00021 -0.48231 D91 0.48209 0.00000 0.00000 0.00022 0.00022 0.48231 D92 1.57676 0.00000 0.00000 -0.00029 -0.00029 1.57647 D93 -2.24031 0.00000 0.00000 -0.00062 -0.00062 -2.24093 D94 1.92791 -0.00001 0.00000 -0.00072 -0.00072 1.92719 D95 -0.15785 0.00000 0.00000 -0.00055 -0.00055 -0.15840 D96 2.24032 0.00000 0.00000 0.00061 0.00061 2.24093 D97 -1.92790 0.00001 0.00000 0.00071 0.00071 -1.92719 D98 0.15786 0.00000 0.00000 0.00055 0.00055 0.15840 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001757 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-9.885395D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3158 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,15) 2.3158 -DE/DX = 0.0 ! ! R17 R(10,21) 2.3488 -DE/DX = 0.0 ! ! R18 R(11,21) 2.3488 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3891 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0773 -DE/DX = 0.0 ! ! R21 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.098 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0987 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4245 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4245 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4555 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7783 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2853 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4552 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7783 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2854 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2558 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2221 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9768 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5361 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7026 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.646 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7314 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4888 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.6876 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.6662 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.2785 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6688 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7313 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.6662 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.2785 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4886 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.6879 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6688 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2564 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2222 -DE/DX = 0.0 ! ! A27 A(1,6,15) 98.9759 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5362 -DE/DX = 0.0 ! ! A29 A(5,6,15) 93.7011 -DE/DX = 0.0 ! ! A30 A(12,6,15) 99.6468 -DE/DX = 0.0 ! ! A31 A(4,10,21) 123.5183 -DE/DX = 0.0 ! ! A32 A(5,11,21) 123.5193 -DE/DX = 0.0 ! ! A33 A(6,15,16) 106.8161 -DE/DX = 0.0 ! ! A34 A(6,15,18) 88.4762 -DE/DX = 0.0 ! ! A35 A(6,15,22) 106.8493 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.1272 -DE/DX = 0.0 ! ! A37 A(16,15,22) 108.9944 -DE/DX = 0.0 ! ! A38 A(18,15,22) 114.2812 -DE/DX = 0.0 ! ! A39 A(3,16,15) 106.817 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.477 -DE/DX = 0.0 ! ! A41 A(3,16,23) 106.849 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.1267 -DE/DX = 0.0 ! ! A43 A(15,16,23) 108.9943 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.281 -DE/DX = 0.0 ! ! A45 A(20,17,21) 110.0534 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.786 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.786 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.8929 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.8931 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.3882 -DE/DX = 0.0 ! ! A51 A(10,21,11) 60.5167 -DE/DX = 0.0 ! ! A52 A(10,21,17) 104.4719 -DE/DX = 0.0 ! ! A53 A(11,21,17) 104.4714 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8842 -DE/DX = 0.0 ! ! A55 A(16,23,17) 106.8842 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.1616 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -166.1616 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.4159 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.6681 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -65.2438 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -159.4947 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.5788 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) 100.8455 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.4171 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.6687 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 65.2449 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 159.4939 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.5798 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -100.8441 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.6013 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 157.553 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -88.018 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.5685 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.6168 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.8122 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -70.0353 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 54.9164 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 169.3454 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) -56.5184 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 71.9976 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -173.0569 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) 64.9078 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -166.5762 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -51.6307 -DE/DX = 0.0 ! ! D32 D(9,3,16,15) -178.4014 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -49.8855 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 65.06 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0017 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 123.7537 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -119.7062 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -123.7573 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.002 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.5381 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 119.7025 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5422 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.002 -DE/DX = 0.0 ! ! D44 D(3,4,10,21) -101.5573 -DE/DX = 0.0 ! ! D45 D(5,4,10,21) 24.0092 -DE/DX = 0.0 ! ! D46 D(14,4,10,21) 142.721 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.5985 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.5696 -DE/DX = 0.0 ! ! D49 D(4,5,6,15) 70.0362 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -157.55 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.6181 -DE/DX = 0.0 ! ! D52 D(11,5,6,15) -54.9153 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 88.021 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -66.8109 -DE/DX = 0.0 ! ! D55 D(13,5,6,15) -169.3443 -DE/DX = 0.0 ! ! D56 D(4,5,11,21) -24.0064 -DE/DX = 0.0 ! ! D57 D(6,5,11,21) 101.5599 -DE/DX = 0.0 ! ! D58 D(13,5,11,21) -142.7182 -DE/DX = 0.0 ! ! D59 D(1,6,15,16) 56.5179 -DE/DX = 0.0 ! ! D60 D(1,6,15,18) -71.9981 -DE/DX = 0.0 ! ! D61 D(1,6,15,22) 173.0564 -DE/DX = 0.0 ! ! D62 D(5,6,15,16) -64.9083 -DE/DX = 0.0 ! ! D63 D(5,6,15,18) 166.5757 -DE/DX = 0.0 ! ! D64 D(5,6,15,22) 51.6301 -DE/DX = 0.0 ! ! D65 D(12,6,15,16) 178.401 -DE/DX = 0.0 ! ! D66 D(12,6,15,18) 49.885 -DE/DX = 0.0 ! ! D67 D(12,6,15,22) -65.0606 -DE/DX = 0.0 ! ! D68 D(4,10,21,11) -25.9614 -DE/DX = 0.0 ! ! D69 D(4,10,21,17) 72.6978 -DE/DX = 0.0 ! ! D70 D(5,11,21,10) 25.9602 -DE/DX = 0.0 ! ! D71 D(5,11,21,17) -72.6999 -DE/DX = 0.0 ! ! D72 D(6,15,16,3) 0.0001 -DE/DX = 0.0 ! ! D73 D(6,15,16,19) -101.185 -DE/DX = 0.0 ! ! D74 D(6,15,16,23) 115.1048 -DE/DX = 0.0 ! ! D75 D(18,15,16,3) 101.1837 -DE/DX = 0.0 ! ! D76 D(18,15,16,19) -0.0015 -DE/DX = 0.0 ! ! D77 D(18,15,16,23) -143.7116 -DE/DX = 0.0 ! ! D78 D(22,15,16,3) -115.1045 -DE/DX = 0.0 ! ! D79 D(22,15,16,19) 143.7104 -DE/DX = 0.0 ! ! D80 D(22,15,16,23) 0.0002 -DE/DX = 0.0 ! ! D81 D(6,15,22,17) -109.4341 -DE/DX = 0.0 ! ! D82 D(16,15,22,17) 5.649 -DE/DX = 0.0 ! ! D83 D(18,15,22,17) 154.4728 -DE/DX = 0.0 ! ! D84 D(3,16,23,17) 109.4346 -DE/DX = 0.0 ! ! D85 D(15,16,23,17) -5.6493 -DE/DX = 0.0 ! ! D86 D(19,16,23,17) -154.4716 -DE/DX = 0.0 ! ! D87 D(20,17,21,10) 148.64 -DE/DX = 0.0 ! ! D88 D(20,17,21,11) -148.6402 -DE/DX = 0.0 ! ! D89 D(22,17,21,10) -90.342 -DE/DX = 0.0 ! ! D90 D(22,17,21,11) -27.6222 -DE/DX = 0.0 ! ! D91 D(23,17,21,10) 27.6219 -DE/DX = 0.0 ! ! D92 D(23,17,21,11) 90.3417 -DE/DX = 0.0 ! ! D93 D(20,17,22,15) -128.3605 -DE/DX = 0.0 ! ! D94 D(21,17,22,15) 110.4608 -DE/DX = 0.0 ! ! D95 D(23,17,22,15) -9.0443 -DE/DX = 0.0 ! ! D96 D(20,17,23,16) 128.3606 -DE/DX = 0.0 ! ! D97 D(21,17,23,16) -110.4606 -DE/DX = 0.0 ! ! 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Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 38 minutes 56.1 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 8 15:58:43 2016.