Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1492. 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: EM64W-G09RevD.01 13-Apr-2013 01-Nov-2017 ****************************************** %chk=H:\EndoafterfreezeB3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integ ral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-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=4,11=1,14=-1,18=20,26=4/3(-8); 2/9=110/2; 6/7=3,18=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 0.60031 -0.70397 1.45253 C 0.99058 -1.35669 0.29099 C 0.99058 1.35669 0.29099 C 0.60031 0.70397 1.45253 H 0.13853 -1.24939 2.27027 H 0.13853 1.24939 2.27027 C -0.6225 -0.69968 -0.95585 H -0.29516 -1.41438 -1.68653 C -0.6225 0.69968 -0.95585 H -0.29516 1.41438 -1.68652 H 0.83623 2.43008 0.18893 H 0.83623 -2.43008 0.18892 C 2.08103 0.77128 -0.57424 H 2.01845 1.15699 -1.60858 H 3.05459 1.13691 -0.18251 C 2.08103 -0.77128 -0.57424 H 2.01845 -1.15699 -1.60858 H 3.05459 -1.1369 -0.18251 O -1.74921 -1.16426 -0.24388 O -1.74921 1.16426 -0.24388 C -2.40397 0. 0.32813 H -3.44953 0. -0.00436 H -2.23763 0. 1.41331 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.142 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.142 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4115 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0434 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8889 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.147 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5329 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1236 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0057 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1061 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2425 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5099 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5329 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1236 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.0058 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.1061 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2425 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5098 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0434 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1471 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8889 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8425 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8619 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.9215 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7537 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5736 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.217 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8619 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8426 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.9215 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7537 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2171 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5736 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0933 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6438 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8091 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3412 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4164 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2086 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8092 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.0932 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6437 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4164 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2086 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3412 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1302 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1302 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4975 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0664 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7138 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0664 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7138 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.1028 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0584 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4298 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9313 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0243 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5361 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1185 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1184 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2696 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2576 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6702 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.252 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2752 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3474 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4858 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9869 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9148 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.714 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.3131 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8366 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1159 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.4832 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3335 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.6926 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.0935 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7569 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1028 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9313 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0585 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0245 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4299 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5361 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2576 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2696 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6703 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2752 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.252 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3473 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.987 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4857 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9149 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3131 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.8364 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7141 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.4831 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.3336 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.116 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.0936 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.7569 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.6926 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0001 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.5707 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0091 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5706 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0001 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4203 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 110.0091 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.4202 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.3978 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.1892 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5294 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.3978 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5295 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.1891 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9683 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.6511 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.9684 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3805 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.6511 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.3806 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7467 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 124.6477 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -108.2295 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7467 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -124.6477 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 108.2294 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600311 -0.703974 1.452526 2 6 0 0.990583 -1.356691 0.290991 3 6 0 0.990580 1.356690 0.290993 4 6 0 0.600310 0.703971 1.452527 5 1 0 0.138528 -1.249394 2.270267 6 1 0 0.138526 1.249390 2.270269 7 6 0 -0.622498 -0.699678 -0.955846 8 1 0 -0.295163 -1.414377 -1.686525 9 6 0 -0.622498 0.699678 -0.955845 10 1 0 -0.295164 1.414378 -1.686524 11 1 0 0.836229 2.430080 0.188928 12 1 0 0.836232 -2.430081 0.188924 13 6 0 2.081028 0.771282 -0.574236 14 1 0 2.018448 1.156992 -1.608579 15 1 0 3.054593 1.136906 -0.182505 16 6 0 2.081029 -0.771279 -0.574237 17 1 0 2.018449 -1.156988 -1.608580 18 1 0 3.054595 -1.136903 -0.182507 19 8 0 -1.749211 -1.164255 -0.243884 20 8 0 -1.749211 1.164255 -0.243883 21 6 0 -2.403969 0.000000 0.328130 22 1 0 -3.449530 0.000000 -0.004358 23 1 0 -2.237625 -0.000001 1.413312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388350 0.000000 3 C 2.397458 2.713381 0.000000 4 C 1.407945 2.397458 1.388349 0.000000 5 H 1.086014 2.157555 3.381596 2.167389 0.000000 6 H 2.167390 3.381597 2.157555 1.086015 2.498784 7 C 2.701025 2.142031 2.895734 3.043970 3.359934 8 H 3.340687 2.359458 3.639028 3.891390 3.983906 9 C 3.043970 2.895735 2.142030 2.701025 3.845236 10 H 3.891391 3.639029 2.359457 3.340687 4.789568 11 H 3.387423 3.791290 1.089223 2.152160 4.284541 12 H 2.152160 1.089224 3.791289 3.387423 2.492549 13 C 2.911472 2.542825 1.510100 2.510941 3.993449 14 H 3.852878 3.314133 2.169047 3.403926 4.936622 15 H 3.476444 3.271446 2.129003 2.980649 4.495993 16 C 2.510941 1.510099 2.542824 2.911471 3.477514 17 H 3.403925 2.169046 3.314132 3.852877 4.311391 18 H 2.980649 2.129003 3.271447 3.476445 3.812112 19 O 2.934266 2.798141 3.761344 3.447945 3.145117 20 O 3.447947 3.761347 2.798138 2.934266 3.963611 21 C 3.284135 3.655814 3.655810 3.284134 3.434701 22 H 4.361113 4.652144 4.652141 4.361111 4.428212 23 H 2.924209 3.677165 3.677162 2.924207 2.818059 6 7 8 9 10 6 H 0.000000 7 C 3.845236 0.000000 8 H 4.789568 1.073236 0.000000 9 C 3.359933 1.399356 2.260591 0.000000 10 H 3.983907 2.260591 2.828755 1.073236 0.000000 11 H 2.492549 3.637826 4.424615 2.536273 2.414337 12 H 4.284542 2.536274 2.414336 3.637826 4.424616 13 C 3.477515 3.101355 3.414759 2.731264 2.701304 14 H 4.311393 3.293612 3.459886 2.758585 2.329189 15 H 3.812112 4.182355 4.471240 3.782885 3.682382 16 C 3.993449 2.731265 2.701305 3.101354 3.414758 17 H 4.936622 2.758586 2.329190 3.293611 3.459885 18 H 4.495994 3.782887 3.682382 4.182355 4.471240 19 O 3.963609 1.411455 2.063499 2.291422 3.293146 20 O 3.145117 2.291423 3.293147 1.411455 2.063499 21 C 3.434699 2.304730 3.241352 2.304730 3.241351 22 H 4.428211 3.063819 3.844500 3.063819 3.844499 23 H 2.818057 2.951456 3.922067 2.951456 3.922067 11 12 13 14 15 11 H 0.000000 12 H 4.860161 0.000000 13 C 2.209877 3.518616 0.000000 14 H 2.499885 4.182791 1.105692 0.000000 15 H 2.594494 4.216928 1.111289 1.762863 0.000000 16 C 3.518614 2.209877 1.542561 2.189066 2.177717 17 H 4.182790 2.499885 2.189066 2.313980 2.892963 18 H 4.216928 2.594495 2.177718 2.892963 2.273809 19 O 4.448716 2.911040 4.304203 4.630965 5.326879 20 O 2.911037 4.448718 3.864491 4.007206 4.804274 21 C 4.052598 4.052601 4.639433 4.964599 5.599036 22 H 4.930556 4.930559 5.613084 5.814717 6.605143 23 H 4.105239 4.105242 4.816221 5.346458 5.643293 16 17 18 19 20 16 C 0.000000 17 H 1.105691 0.000000 18 H 1.111289 1.762863 0.000000 19 O 3.864492 4.007207 4.804276 0.000000 20 O 4.304203 4.630964 5.326880 2.328510 0.000000 21 C 4.639434 4.964599 5.599037 1.453065 1.453065 22 H 5.613084 5.814718 6.605144 2.074596 2.074596 23 H 4.816222 5.346458 5.643295 2.083347 2.083347 21 22 23 21 C 0.000000 22 H 1.097154 0.000000 23 H 1.097857 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600311 0.703974 1.452526 2 6 0 -0.990583 1.356691 0.290991 3 6 0 -0.990580 -1.356690 0.290993 4 6 0 -0.600310 -0.703971 1.452527 5 1 0 -0.138528 1.249394 2.270267 6 1 0 -0.138526 -1.249390 2.270269 7 6 0 0.622498 0.699678 -0.955846 8 1 0 0.295163 1.414377 -1.686525 9 6 0 0.622498 -0.699678 -0.955845 10 1 0 0.295164 -1.414378 -1.686524 11 1 0 -0.836229 -2.430080 0.188928 12 1 0 -0.836232 2.430081 0.188924 13 6 0 -2.081028 -0.771282 -0.574236 14 1 0 -2.018448 -1.156992 -1.608579 15 1 0 -3.054593 -1.136906 -0.182505 16 6 0 -2.081029 0.771279 -0.574237 17 1 0 -2.018449 1.156988 -1.608580 18 1 0 -3.054595 1.136903 -0.182507 19 8 0 1.749211 1.164255 -0.243884 20 8 0 1.749211 -1.164255 -0.243883 21 6 0 2.403969 0.000000 0.328130 22 1 0 3.449530 0.000000 -0.004358 23 1 0 2.237625 0.000001 1.413312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533444 1.0814409 0.9942957 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134423539713 1.330317879487 2.744876248714 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.134423539713 1.330317879487 2.744876248714 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.134423539713 1.330317879487 2.744876248714 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134423539713 1.330317879487 2.744876248714 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.871930838169 2.563774191303 0.549893204953 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.871930838169 2.563774191303 0.549893204953 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.871930838169 2.563774191303 0.549893204953 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.871930838169 2.563774191303 0.549893204953 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.871924748619 -2.563772792872 0.549896984405 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.871924748619 -2.563772792872 0.549896984405 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.871924748619 -2.563772792872 0.549896984405 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.871924748619 -2.563772792872 0.549896984405 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.134421431861 -1.330312580678 2.744878138440 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.134421431861 -1.330312580678 2.744878138440 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.134421431861 -1.330312580678 2.744878138440 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.134421431861 -1.330312580678 2.744878138440 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.261780221390 2.361012378427 4.290182786346 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.261780221390 2.361012378427 4.290182786346 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.261776054813 -2.361005046809 4.290186565798 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.261776054813 -2.361005046809 4.290186565798 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.176350583780 1.322199805464 -1.806287257396 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.176350583780 1.322199805464 -1.806287257396 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.176350583780 1.322199805464 -1.806287257396 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.176350583780 1.322199805464 -1.806287257396 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.557776969348 2.672785132199 -3.187070458447 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.557776969348 2.672785132199 -3.187070458447 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.176350800576 -1.322199796946 -1.806285367670 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.176350800576 -1.322199796946 -1.806285367670 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.176350800576 -1.322199796946 -1.806285367670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.176350800576 -1.322199796946 -1.806285367670 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.557779297319 -2.672787114832 -3.187068568721 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.557779297319 -2.672787114832 -3.187068568721 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.580243463987 -4.592185902737 0.357022086652 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.580243463987 -4.592185902737 0.357022086652 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.580249886127 4.592187348994 0.357014527748 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.580249886127 4.592187348994 0.357014527748 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.932572921467 -1.457512165810 -1.085148867825 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.932572921467 -1.457512165810 -1.085148867825 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.932572921467 -1.457512165810 -1.085148867825 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.932572921467 -1.457512165810 -1.085148867825 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.814313800315 -2.186398422830 -3.039773865293 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.814313800315 -2.186398422830 -3.039773865293 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.772344087385 -2.148441544249 -0.344884560064 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.772344087385 -2.148441544249 -0.344884560064 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.932575050174 1.457505667460 -1.085150757552 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.932575050174 1.457505667460 -1.085150757552 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.932575050174 1.457505667460 -1.085150757552 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.932575050174 1.457505667460 -1.085150757552 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.814316048534 2.186390054145 -3.039775755019 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.814316048534 2.186390054145 -3.039775755019 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.772348219107 2.148434744241 -0.344888339516 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.772348219107 2.148434744241 -0.344888339516 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.305529512168 2.200123277658 -0.460874060374 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.305529512168 2.200123277658 -0.460874060374 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.305529512168 2.200123277658 -0.460874060374 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.305529512168 2.200123277658 -0.460874060374 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.305529872912 -2.200122920028 -0.460872170648 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.305529872912 -2.200122920028 -0.460872170648 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.305529872912 -2.200122920028 -0.460872170648 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.305529872912 -2.200122920028 -0.460872170648 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.542842995856 0.000000280253 0.620075743802 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.542842995856 0.000000280253 0.620075743802 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.542842995856 0.000000280253 0.620075743802 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.542842995856 0.000000280253 0.620075743802 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.518666941082 0.000000442237 -0.008235518669 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.518666941082 0.000000442237 -0.008235518669 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.228498392007 0.000002144209 2.670772528139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.228498392007 0.000002144209 2.670772528139 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6043452191 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-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=164758057. 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) = -500.485114671 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 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= 1.21D+02 6.24D+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= 2.23D+01 8.23D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.76D-01 9.28D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.92D-04 4.67D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-06 1.55D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-09 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.90D-13 1.28D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 7.46D-16 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 99.15 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 -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06449 1.08626 1.12203 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22466 1.23176 1.24549 1.29743 Alpha virt. eigenvalues -- 1.34489 1.37464 1.43126 1.44011 1.46359 Alpha virt. eigenvalues -- 1.47632 1.48044 1.54389 1.58075 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65743 1.71052 1.72672 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85416 1.86719 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97110 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01700 2.02782 2.02907 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17239 2.19875 2.24160 Alpha virt. eigenvalues -- 2.24887 2.28816 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41055 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51503 2.54841 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70088 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85338 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13300 4.01600 4.11848 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28717 4.38999 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00003 0.00001 -0.00006 -0.00014 -0.00016 2 2S 0.00008 0.00000 -0.00013 -0.00024 -0.00048 3 2PX 0.00005 0.00003 -0.00009 -0.00004 0.00000 4 2PY 0.00001 0.00002 0.00002 0.00005 -0.00004 5 2PZ -0.00002 -0.00002 -0.00001 0.00016 0.00016 6 3S -0.00092 0.00004 0.00131 -0.00004 0.00142 7 3PX -0.00006 0.00000 0.00006 0.00006 0.00032 8 3PY 0.00028 0.00001 0.00025 -0.00031 -0.00161 9 3PZ 0.00030 0.00002 -0.00036 -0.00015 0.00004 10 4XX 0.00007 0.00002 -0.00011 -0.00013 -0.00018 11 4YY 0.00005 0.00003 -0.00006 -0.00013 -0.00015 12 4ZZ 0.00004 0.00001 -0.00004 -0.00011 -0.00011 13 4XY 0.00002 -0.00001 0.00002 -0.00006 -0.00008 14 4XZ -0.00001 -0.00001 0.00002 -0.00006 -0.00005 15 4YZ -0.00001 0.00000 -0.00001 -0.00004 0.00003 16 2 C 1S -0.00001 -0.00001 0.00005 -0.00007 -0.00019 17 2S -0.00009 -0.00006 0.00017 -0.00048 -0.00101 18 2PX 0.00004 0.00005 0.00002 -0.00004 0.00003 19 2PY -0.00001 0.00000 -0.00004 0.00005 0.00009 20 2PZ 0.00001 0.00001 0.00000 -0.00004 -0.00014 21 3S 0.00085 0.00042 -0.00123 0.00201 0.00438 22 3PX -0.00012 -0.00023 -0.00029 0.00110 0.00154 23 3PY -0.00035 -0.00012 0.00060 -0.00031 -0.00116 24 3PZ -0.00017 -0.00029 -0.00042 -0.00013 0.00011 25 4XX 0.00004 0.00002 0.00004 -0.00004 -0.00007 26 4YY 0.00001 0.00000 0.00004 -0.00019 -0.00026 27 4ZZ 0.00001 0.00002 0.00005 -0.00011 -0.00018 28 4XY 0.00001 0.00002 0.00004 -0.00010 -0.00017 29 4XZ 0.00001 0.00000 -0.00003 -0.00010 -0.00014 30 4YZ 0.00001 0.00002 0.00001 0.00001 0.00004 31 3 C 1S 0.00001 -0.00001 0.00005 -0.00007 0.00019 32 2S 0.00009 -0.00006 0.00017 -0.00048 0.00101 33 2PX -0.00004 0.00005 0.00002 -0.00004 -0.00003 34 2PY -0.00001 0.00000 0.00004 -0.00005 0.00009 35 2PZ -0.00001 0.00001 0.00000 -0.00004 0.00014 36 3S -0.00085 0.00042 -0.00123 0.00201 -0.00438 37 3PX 0.00012 -0.00023 -0.00029 0.00110 -0.00154 38 3PY -0.00035 0.00012 -0.00060 0.00031 -0.00116 39 3PZ 0.00017 -0.00029 -0.00042 -0.00013 -0.00011 40 4XX -0.00004 0.00002 0.00004 -0.00004 0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 42 4ZZ -0.00001 0.00002 0.00005 -0.00011 0.00018 43 4XY 0.00001 -0.00002 -0.00004 0.00010 -0.00017 44 4XZ -0.00001 0.00000 -0.00003 -0.00010 0.00014 45 4YZ 0.00001 -0.00002 -0.00001 -0.00001 0.00004 46 4 C 1S -0.00003 0.00001 -0.00006 -0.00014 0.00016 47 2S -0.00008 0.00000 -0.00013 -0.00024 0.00048 48 2PX -0.00005 0.00003 -0.00009 -0.00004 0.00000 49 2PY 0.00001 -0.00002 -0.00002 -0.00005 -0.00004 50 2PZ 0.00002 -0.00002 -0.00001 0.00016 -0.00016 51 3S 0.00092 0.00004 0.00131 -0.00004 -0.00142 52 3PX 0.00006 0.00000 0.00006 0.00006 -0.00032 53 3PY 0.00028 -0.00001 -0.00025 0.00031 -0.00161 54 3PZ -0.00030 0.00002 -0.00036 -0.00015 -0.00004 55 4XX -0.00007 0.00002 -0.00011 -0.00013 0.00018 56 4YY -0.00005 0.00003 -0.00006 -0.00013 0.00015 57 4ZZ -0.00004 0.00001 -0.00004 -0.00011 0.00011 58 4XY 0.00002 0.00001 -0.00002 0.00006 -0.00008 59 4XZ 0.00001 -0.00001 0.00002 -0.00006 0.00005 60 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 61 5 H 1S 0.00003 0.00001 -0.00003 0.00008 0.00000 62 2S -0.00003 -0.00001 -0.00023 -0.00002 0.00006 63 6 H 1S -0.00003 0.00001 -0.00003 0.00008 0.00000 64 2S 0.00003 -0.00001 -0.00023 -0.00002 -0.00006 65 7 C 1S 0.00001 0.00000 -0.00015 0.70208 0.70245 66 2S 0.00012 0.00022 -0.00042 0.03470 0.03582 67 2PX 0.00023 0.00016 0.00001 0.00032 0.00027 68 2PY 0.00009 0.00012 0.00014 0.00022 -0.00013 69 2PZ 0.00014 0.00010 0.00000 0.00053 0.00063 70 3S -0.00158 -0.00138 0.00097 -0.00806 -0.02101 71 3PX -0.00111 -0.00047 0.00072 0.00015 -0.00040 72 3PY -0.00050 -0.00054 -0.00052 -0.00078 0.00507 73 3PZ -0.00079 -0.00025 0.00075 -0.00103 -0.00366 74 4XX 0.00012 0.00007 0.00007 -0.00633 -0.00605 75 4YY 0.00014 -0.00001 -0.00004 -0.00637 -0.00572 76 4ZZ 0.00006 0.00002 -0.00006 -0.00633 -0.00600 77 4XY 0.00005 0.00008 -0.00004 0.00007 -0.00005 78 4XZ 0.00006 0.00004 0.00015 0.00017 0.00015 79 4YZ 0.00003 0.00007 0.00001 -0.00011 -0.00003 80 8 H 1S 0.00003 0.00012 0.00006 -0.00022 -0.00011 81 2S -0.00002 0.00015 0.00034 0.00161 0.00052 82 9 C 1S -0.00001 0.00000 -0.00015 0.70209 -0.70244 83 2S -0.00012 0.00022 -0.00042 0.03470 -0.03582 84 2PX -0.00023 0.00016 0.00001 0.00032 -0.00027 85 2PY 0.00009 -0.00012 -0.00014 -0.00022 -0.00013 86 2PZ -0.00014 0.00010 0.00000 0.00053 -0.00063 87 3S 0.00158 -0.00138 0.00097 -0.00806 0.02101 88 3PX 0.00111 -0.00047 0.00072 0.00015 0.00040 89 3PY -0.00050 0.00054 0.00052 0.00078 0.00507 90 3PZ 0.00078 -0.00025 0.00075 -0.00103 0.00366 91 4XX -0.00012 0.00007 0.00007 -0.00634 0.00605 92 4YY -0.00014 -0.00001 -0.00004 -0.00637 0.00572 93 4ZZ -0.00006 0.00002 -0.00006 -0.00633 0.00600 94 4XY 0.00005 -0.00008 0.00004 -0.00007 -0.00005 95 4XZ -0.00006 0.00004 0.00015 0.00017 -0.00015 96 4YZ 0.00003 -0.00007 -0.00001 0.00011 -0.00003 97 10 H 1S -0.00003 0.00012 0.00006 -0.00022 0.00011 98 2S 0.00002 0.00015 0.00034 0.00161 -0.00052 99 11 H 1S -0.00001 0.00001 0.00001 -0.00010 0.00014 100 2S -0.00005 0.00000 -0.00016 -0.00016 0.00019 101 12 H 1S 0.00001 0.00001 0.00001 -0.00010 -0.00014 102 2S 0.00005 0.00000 -0.00016 -0.00016 -0.00019 103 13 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00004 104 2S -0.00012 0.00008 -0.00005 -0.00012 0.00011 105 2PX -0.00001 0.00000 -0.00001 -0.00014 0.00013 106 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 107 2PZ 0.00002 -0.00001 0.00002 0.00007 0.00000 108 3S 0.00088 -0.00049 0.00014 0.00028 0.00031 109 3PX 0.00046 -0.00023 0.00023 0.00036 -0.00039 110 3PY 0.00013 0.00008 0.00017 -0.00004 0.00019 111 3PZ 0.00009 -0.00008 0.00008 -0.00035 0.00053 112 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 113 4YY -0.00002 0.00002 -0.00003 -0.00006 0.00005 114 4ZZ -0.00002 0.00002 -0.00001 -0.00003 0.00003 115 4XY 0.00000 0.00001 0.00001 -0.00003 -0.00001 116 4XZ 0.00002 -0.00002 0.00002 -0.00002 0.00001 117 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00006 118 14 H 1S -0.00006 0.00004 -0.00002 -0.00005 0.00005 119 2S 0.00003 -0.00001 0.00006 -0.00037 0.00027 120 15 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 121 2S 0.00010 -0.00003 0.00008 0.00039 -0.00043 122 16 C 1S 0.00002 0.00002 -0.00002 -0.00007 -0.00004 123 2S 0.00012 0.00008 -0.00005 -0.00012 -0.00011 124 2PX 0.00001 0.00000 -0.00001 -0.00014 -0.00013 125 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 126 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 127 3S -0.00088 -0.00049 0.00014 0.00028 -0.00031 128 3PX -0.00046 -0.00023 0.00023 0.00036 0.00039 129 3PY 0.00013 -0.00008 -0.00017 0.00004 0.00019 130 3PZ -0.00009 -0.00008 0.00008 -0.00035 -0.00053 131 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 132 4YY 0.00002 0.00002 -0.00003 -0.00006 -0.00005 133 4ZZ 0.00002 0.00002 -0.00001 -0.00003 -0.00003 134 4XY 0.00000 -0.00001 -0.00001 0.00003 -0.00001 135 4XZ -0.00002 -0.00002 0.00002 -0.00002 -0.00001 136 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00006 137 17 H 1S 0.00006 0.00004 -0.00002 -0.00005 -0.00005 138 2S -0.00003 -0.00001 0.00006 -0.00037 -0.00027 139 18 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 140 2S -0.00010 -0.00003 0.00008 0.00039 0.00043 141 19 O 1S 0.70350 0.70041 -0.00008 -0.00004 -0.00015 142 2S 0.01819 0.01819 -0.00008 0.00002 -0.00046 143 2PX -0.00017 -0.00017 -0.00008 0.00008 0.00005 144 2PY -0.00062 -0.00059 0.00000 -0.00003 0.00004 145 2PZ -0.00008 -0.00005 -0.00006 0.00007 0.00001 146 3S 0.00933 0.00908 0.00171 0.00046 0.00429 147 3PX -0.00034 -0.00019 0.00059 -0.00046 -0.00080 148 3PY -0.00020 -0.00034 0.00011 0.00060 -0.00050 149 3PZ -0.00011 -0.00009 0.00043 -0.00024 -0.00001 150 4XX -0.00582 -0.00577 -0.00019 -0.00020 -0.00042 151 4YY -0.00583 -0.00586 -0.00051 -0.00005 -0.00042 152 4ZZ -0.00582 -0.00576 -0.00007 -0.00008 -0.00036 153 4XY 0.00001 0.00000 0.00017 -0.00008 -0.00015 154 4XZ -0.00001 -0.00004 -0.00017 -0.00028 -0.00034 155 4YZ 0.00001 0.00001 0.00018 -0.00005 -0.00012 156 20 O 1S -0.70040 0.70351 -0.00008 -0.00004 0.00015 157 2S -0.01811 0.01827 -0.00008 0.00002 0.00046 158 2PX 0.00017 -0.00017 -0.00008 0.00008 -0.00005 159 2PY -0.00062 0.00060 0.00000 0.00003 0.00004 160 2PZ 0.00008 -0.00005 -0.00006 0.00007 -0.00001 161 3S -0.00929 0.00912 0.00171 0.00046 -0.00429 162 3PX 0.00034 -0.00020 0.00059 -0.00046 0.00080 163 3PY -0.00020 0.00034 -0.00011 -0.00060 -0.00050 164 3PZ 0.00011 -0.00010 0.00043 -0.00024 0.00001 165 4XX 0.00579 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-0.002550 -0.051168 0.005493 14 H 0.000641 -0.000586 -0.006429 0.008631 -0.001365 -0.000179 15 H 0.000493 0.000025 0.002910 -0.000344 -0.000898 -0.000119 16 C -0.025146 -0.002550 -0.012983 0.000142 0.005493 -0.051168 17 H -0.006429 0.008631 0.000641 -0.000586 -0.000179 -0.001365 18 H 0.002910 -0.000344 0.000493 0.000025 -0.000119 -0.000898 19 O 0.226596 -0.034809 -0.036305 0.002058 -0.000020 0.001669 20 O -0.036305 0.002058 0.226596 -0.034809 0.001669 -0.000020 21 C -0.053338 0.005552 -0.053338 0.005552 -0.000118 -0.000118 22 H 0.004158 0.000066 0.004158 0.000066 0.000001 0.000001 23 H 0.003749 -0.000345 0.003749 -0.000345 -0.000006 -0.000006 13 14 15 16 17 18 1 C -0.029303 0.000771 0.002366 -0.024936 0.004050 -0.006290 2 C -0.038507 0.002020 0.002073 0.365903 -0.039162 -0.033026 3 C 0.365903 -0.039162 -0.033026 -0.038507 0.002020 0.002073 4 C -0.024936 0.004050 -0.006290 -0.029303 0.000771 0.002366 5 H -0.000131 0.000015 0.000005 0.005176 -0.000175 -0.000024 6 H 0.005176 -0.000175 -0.000024 -0.000131 0.000015 0.000005 7 C -0.012983 0.000641 0.000493 -0.025146 -0.006429 0.002910 8 H 0.000142 -0.000586 0.000025 -0.002550 0.008631 -0.000344 9 C -0.025146 -0.006429 0.002910 -0.012983 0.000641 0.000493 10 H -0.002550 0.008631 -0.000344 0.000142 -0.000586 0.000025 11 H -0.051168 -0.001365 -0.000898 0.005493 -0.000179 -0.000119 12 H 0.005493 -0.000179 -0.000119 -0.051168 -0.001365 -0.000898 13 C 5.086070 0.359015 0.363286 0.334344 -0.030678 -0.035438 14 H 0.359015 0.627275 -0.042683 -0.030678 -0.012257 0.004905 15 H 0.363286 -0.042683 0.608936 -0.035438 0.004905 -0.011027 16 C 0.334344 -0.030678 -0.035438 5.086070 0.359015 0.363286 17 H -0.030678 -0.012257 0.004905 0.359015 0.627275 -0.042683 18 H -0.035438 0.004905 -0.011027 0.363286 -0.042683 0.608937 19 O 0.000257 -0.000005 -0.000001 0.000865 0.000187 -0.000042 20 O 0.000865 0.000187 -0.000042 0.000257 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 19 20 21 22 23 1 C 0.003096 0.002955 -0.000109 0.000462 -0.000764 2 C -0.032975 -0.000166 0.000364 -0.000134 0.001403 3 C -0.000166 -0.032975 0.000364 -0.000134 0.001403 4 C 0.002955 0.003096 -0.000109 0.000462 -0.000764 5 H 0.000094 -0.000046 -0.000235 -0.000005 0.001128 6 H -0.000046 0.000094 -0.000235 -0.000005 0.001128 7 C 0.226596 -0.036305 -0.053338 0.004158 0.003749 8 H -0.034809 0.002058 0.005552 0.000066 -0.000345 9 C -0.036305 0.226596 -0.053338 0.004158 0.003749 10 H 0.002058 -0.034809 0.005552 0.000066 -0.000345 11 H -0.000020 0.001669 -0.000118 0.000001 -0.000006 12 H 0.001669 -0.000020 -0.000118 0.000001 -0.000006 13 C 0.000257 0.000865 -0.000034 0.000005 -0.000039 14 H -0.000005 0.000187 -0.000011 0.000000 -0.000003 15 H -0.000001 -0.000042 0.000001 0.000000 0.000002 16 C 0.000865 0.000257 -0.000034 0.000005 -0.000039 17 H 0.000187 -0.000005 -0.000011 0.000000 -0.000003 18 H -0.000042 -0.000001 0.000001 0.000000 0.000002 19 O 8.234603 -0.040873 0.250639 -0.037544 -0.044659 20 O -0.040873 8.234603 0.250639 -0.037544 -0.044659 21 C 0.250639 0.250639 4.669255 0.355660 0.361531 22 H -0.037544 -0.037544 0.355660 0.620092 -0.059681 23 H -0.044659 -0.044659 0.361531 -0.059681 0.626088 Mulliken charges: 1 1 C -0.105806 2 C -0.157521 3 C -0.157521 4 C -0.105806 5 H 0.121508 6 H 0.121508 7 C 0.087838 8 H 0.165587 9 C 0.087838 10 H 0.165587 11 H 0.128118 12 H 0.128118 13 C -0.269645 14 H 0.126025 15 H 0.144888 16 C -0.269645 17 H 0.126025 18 H 0.144888 19 O -0.495575 20 O -0.495575 21 C 0.208129 22 H 0.149910 23 H 0.151126 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015702 2 C -0.029403 3 C -0.029403 4 C 0.015702 7 C 0.253425 9 C 0.253425 13 C 0.001269 16 C 0.001269 19 O -0.495575 20 O -0.495575 21 C 0.509165 APT charges: 1 1 C -0.070612 2 C 0.089775 3 C 0.089775 4 C -0.070613 5 H 0.006602 6 H 0.006602 7 C 0.311979 8 H 0.014513 9 C 0.311979 10 H 0.014513 11 H -0.023516 12 H -0.023516 13 C 0.108346 14 H -0.048797 15 H -0.060272 16 C 0.108346 17 H -0.048797 18 H -0.060272 19 O -0.645263 20 O -0.645262 21 C 0.745905 22 H -0.068904 23 H -0.042514 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064010 2 C 0.066259 3 C 0.066260 4 C -0.064010 7 C 0.326492 9 C 0.326492 13 C -0.000723 16 C -0.000723 19 O -0.645263 20 O -0.645262 21 C 0.634487 Electronic spatial extent (au): = 1410.8929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4379 Y= 0.0000 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2821 ZZ= -62.7803 XY= 0.0000 XZ= 3.8735 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7196 ZZ= 1.7822 XY= 0.0000 XZ= 3.8735 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3729 YYY= 0.0000 ZZZ= -3.1491 XYY= -4.3875 XXY= 0.0000 XXZ= 2.3017 XZZ= 9.8003 YZZ= 0.0000 YYZ= -2.9593 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6934 YYYY= -455.1781 ZZZZ= -374.2081 XXXY= 0.0000 XXXZ= 9.5873 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 10.5890 ZZZY= 0.0000 XXYY= -266.3781 XXZZ= -239.5875 YYZZ= -133.3011 XXYZ= 0.0000 YYXZ= 2.6226 ZZXY= 0.0000 N-N= 6.586043452191D+02 E-N=-2.482277746208D+03 KE= 4.957891408608D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163906 29.027118 2 O -19.163903 29.027161 3 O -10.286458 15.889739 4 O -10.242682 15.882573 5 O -10.242146 15.893709 6 O -10.187132 15.881932 7 O -10.187126 15.889066 8 O -10.186834 15.885226 9 O -10.186668 15.891347 10 O -10.168968 15.876888 11 O -10.168460 15.886274 12 O -1.082301 2.281190 13 O -0.993388 2.765546 14 O -0.837185 1.387764 15 O -0.757764 1.701611 16 O -0.738129 1.479144 17 O -0.733938 1.508609 18 O -0.638594 1.878892 19 O -0.608260 1.658029 20 O -0.605051 1.474641 21 O -0.588937 1.404262 22 O -0.528068 1.220383 23 O -0.500991 1.094777 24 O -0.491874 1.131462 25 O -0.473672 1.379832 26 O -0.455840 1.073749 27 O -0.443115 1.579162 28 O -0.425375 1.499267 29 O -0.410447 1.463108 30 O -0.399141 1.225080 31 O -0.392706 1.412504 32 O -0.383717 1.619356 33 O -0.360427 1.477999 34 O -0.355801 1.406793 35 O -0.342290 2.176060 36 O -0.331821 1.831807 37 O -0.323119 1.599421 38 O -0.319421 1.390266 39 O -0.273359 1.543140 40 O -0.198836 1.477033 41 O -0.186867 1.722650 42 V 0.005916 1.530620 43 V 0.019106 1.559275 44 V 0.078060 0.905452 45 V 0.101099 1.301755 46 V 0.106975 1.765942 47 V 0.113311 0.960002 48 V 0.129692 1.412746 49 V 0.136533 1.020815 50 V 0.141427 1.650658 51 V 0.145591 1.326934 52 V 0.165783 1.506856 53 V 0.171157 1.265985 54 V 0.177467 2.081892 55 V 0.186044 1.325552 56 V 0.193995 1.257334 57 V 0.201053 1.189932 58 V 0.204919 1.857547 59 V 0.242647 1.294877 60 V 0.243553 1.344160 61 V 0.246196 1.479929 62 V 0.309020 1.659786 63 V 0.313267 1.479139 64 V 0.327754 1.969933 65 V 0.360821 2.360608 66 V 0.434736 1.985498 67 V 0.467523 1.773563 68 V 0.477477 1.914354 69 V 0.497649 1.773042 70 V 0.506208 2.037230 71 V 0.524942 2.185383 72 V 0.535788 2.539172 73 V 0.537507 1.838529 74 V 0.567297 1.920575 75 V 0.568551 2.043418 76 V 0.577415 1.970499 77 V 0.583393 2.334117 78 V 0.604432 2.045924 79 V 0.641476 2.022153 80 V 0.652260 2.614644 81 V 0.659470 2.489383 82 V 0.688220 2.482714 83 V 0.702203 2.264456 84 V 0.726608 2.406912 85 V 0.744898 2.523341 86 V 0.774376 2.631119 87 V 0.775895 2.353946 88 V 0.801064 2.693000 89 V 0.816251 2.476588 90 V 0.837224 2.554410 91 V 0.837933 2.585392 92 V 0.848576 2.554621 93 V 0.848778 2.770750 94 V 0.863252 2.746136 95 V 0.864886 2.527267 96 V 0.880510 2.371604 97 V 0.884232 2.798267 98 V 0.892385 2.699383 99 V 0.893262 2.452088 100 V 0.907813 2.747451 101 V 0.938227 2.572216 102 V 0.944827 2.524418 103 V 0.954401 2.755066 104 V 0.962559 2.530188 105 V 0.982516 2.441548 106 V 1.029855 2.690026 107 V 1.064493 2.450771 108 V 1.086256 2.994059 109 V 1.122034 2.877238 110 V 1.144938 2.503248 111 V 1.147211 2.553977 112 V 1.196593 2.585869 113 V 1.224661 2.451411 114 V 1.231760 2.877056 115 V 1.245494 2.478237 116 V 1.297426 2.511400 117 V 1.344887 2.607501 118 V 1.374638 3.124204 119 V 1.431256 2.578129 120 V 1.440110 2.656698 121 V 1.463590 2.576141 122 V 1.476322 2.705511 123 V 1.480437 2.654421 124 V 1.543892 2.793774 125 V 1.580754 2.915866 126 V 1.633084 2.802585 127 V 1.652829 2.866694 128 V 1.657430 2.802534 129 V 1.710519 2.860734 130 V 1.726725 2.975189 131 V 1.756303 2.871165 132 V 1.763783 3.101074 133 V 1.787083 3.000120 134 V 1.854159 3.079460 135 V 1.867186 3.244077 136 V 1.890513 3.359360 137 V 1.904241 3.244844 138 V 1.937032 3.850744 139 V 1.971095 3.351418 140 V 1.985207 3.390079 141 V 1.994308 3.626907 142 V 2.017002 3.348435 143 V 2.027822 3.710609 144 V 2.029066 3.573592 145 V 2.070528 3.515233 146 V 2.094934 3.415741 147 V 2.120241 3.509919 148 V 2.152110 3.660090 149 V 2.172385 3.668671 150 V 2.198746 3.524775 151 V 2.241597 3.550229 152 V 2.248875 3.642914 153 V 2.288162 3.667014 154 V 2.297458 3.636182 155 V 2.319308 3.622388 156 V 2.328101 3.671568 157 V 2.367141 3.732956 158 V 2.407000 3.698378 159 V 2.410555 3.830582 160 V 2.447954 3.862733 161 V 2.458519 3.838723 162 V 2.462207 3.861125 163 V 2.515031 3.921322 164 V 2.548408 4.010356 165 V 2.594703 4.321077 166 V 2.632903 4.380364 167 V 2.658538 4.255583 168 V 2.685529 4.264802 169 V 2.695448 4.394489 170 V 2.700885 4.328796 171 V 2.735172 4.248741 172 V 2.755514 4.280752 173 V 2.839758 4.447436 174 V 2.853376 4.627048 175 V 2.869586 4.634593 176 V 2.939312 4.756078 177 V 3.125338 4.954463 178 V 3.133003 4.821321 179 V 4.016004 10.859660 180 V 4.118483 10.602740 181 V 4.151373 10.153213 182 V 4.247217 10.260337 183 V 4.287170 10.375053 184 V 4.389991 10.568911 185 V 4.421297 10.507638 186 V 4.464735 10.424738 187 V 4.521899 10.546736 188 V 4.645706 10.712807 189 V 4.892647 11.636370 Total kinetic energy from orbitals= 4.957891408608D+02 Exact polarizability: 108.913 0.000 95.687 -0.467 0.000 92.859 Approx polarizability: 158.804 0.000 173.592 -16.427 0.000 165.686 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 0.004973842 0.015246944 0.013695565 2 6 -0.011013595 0.001655000 -0.018257731 3 6 -0.011013045 -0.001654736 -0.018258382 4 6 0.004973551 -0.015246910 0.013696135 5 1 -0.001479052 -0.000388148 -0.000141341 6 1 -0.001478866 0.000387848 -0.000141642 7 6 -0.004294386 -0.014628593 0.020481828 8 1 -0.000364814 0.003915341 -0.011771359 9 6 -0.004294101 0.014628981 0.020481579 10 1 -0.000364801 -0.003915523 -0.011771210 11 1 0.001648419 0.000154503 0.003610853 12 1 0.001648571 -0.000154376 0.003610832 13 6 0.014048497 0.008921598 -0.000102649 14 1 -0.000764258 0.000224528 0.004953675 15 1 -0.005671362 -0.002517297 -0.003751993 16 6 0.014048912 -0.008921899 -0.000102648 17 1 -0.000764220 -0.000224550 0.004953430 18 1 -0.005671561 0.002517466 -0.003752090 19 8 -0.003991576 0.018076876 -0.000472552 20 8 -0.003991685 -0.018076981 -0.000472541 21 6 0.022877965 -0.000000120 -0.021292044 22 1 -0.000564877 0.000000003 0.007631021 23 1 -0.008497557 0.000000044 -0.002826737 ------------------------------------------------------------------- Cartesian Forces: Max 0.022877965 RMS 0.009296544 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015479042 RMS 0.003591146 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 --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32177 0.32741 0.33970 0.35271 0.35273 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41545 0.41728 0.43884 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55186 -0.55186 -0.18633 0.18633 -0.14235 D63 R13 D33 D3 D34 1 0.14235 0.13194 -0.12184 0.12184 -0.12041 RFO step: Lambda0=4.217020063D-03 Lambda=-1.19713333D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930341 RMS(Int)= 0.00049637 Iteration 2 RMS(Cart)= 0.00048848 RMS(Int)= 0.00016076 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62360 0.01191 0.00000 -0.00452 -0.00466 2.61894 R2 2.66063 -0.01156 0.00000 0.00280 0.00251 2.66314 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 4.04785 0.00084 0.00000 0.18360 0.18373 4.23158 R5 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R6 2.85367 0.00361 0.00000 0.00564 0.00559 2.85927 R7 2.62360 0.01191 0.00000 -0.00452 -0.00466 2.61894 R8 4.04785 0.00084 0.00000 0.18360 0.18373 4.23158 R9 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 2.85367 0.00361 0.00000 0.00564 0.00559 2.85927 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.02812 0.00530 0.00000 0.00886 0.00886 2.03699 R13 2.64440 0.00247 0.00000 -0.02293 -0.02277 2.62163 R14 2.66726 -0.00893 0.00000 -0.03077 -0.03085 2.63641 R15 2.02812 0.00530 0.00000 0.00886 0.00886 2.03699 R16 2.66726 -0.00893 0.00000 -0.03077 -0.03085 2.63641 R17 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R18 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R19 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R20 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R21 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R22 2.74589 -0.01548 0.00000 -0.04369 -0.04348 2.70241 R23 2.74589 -0.01548 0.00000 -0.04369 -0.04348 2.70241 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 A1 2.06025 -0.00030 0.00000 0.00496 0.00480 2.06505 A2 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A3 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A4 1.70227 0.00252 0.00000 0.00320 0.00322 1.70549 A5 2.09655 -0.00076 0.00000 -0.00753 -0.00768 2.08887 A6 2.09450 0.00006 0.00000 0.00585 0.00600 2.10050 A7 1.71227 0.00001 0.00000 0.00308 0.00327 1.71555 A8 1.66230 0.00102 0.00000 -0.01265 -0.01281 1.64948 A9 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A10 1.70227 0.00252 0.00000 0.00320 0.00322 1.70549 A11 2.09655 -0.00076 0.00000 -0.00753 -0.00768 2.08887 A12 2.09450 0.00006 0.00000 0.00585 0.00600 2.10050 A13 1.71228 0.00001 0.00000 0.00308 0.00327 1.71555 A14 1.66230 0.00102 0.00000 -0.01265 -0.01281 1.64948 A15 2.01603 -0.00078 0.00000 0.00429 0.00427 2.02030 A16 2.06025 -0.00030 0.00000 0.00496 0.00480 2.06505 A17 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A18 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A19 1.53314 0.00226 0.00000 0.00132 0.00049 1.53363 A20 1.88255 -0.00061 0.00000 -0.00885 -0.00863 1.87391 A21 1.77887 0.00558 0.00000 0.01672 0.01664 1.79551 A22 2.29954 -0.00319 0.00000 -0.03812 -0.03821 2.26133 A23 1.94733 0.00302 0.00000 0.03835 0.03848 1.98581 A24 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A25 1.88255 -0.00061 0.00000 -0.00885 -0.00863 1.87391 A26 1.53314 0.00226 0.00000 0.00132 0.00049 1.53363 A27 1.77887 0.00558 0.00000 0.01672 0.01664 1.79551 A28 2.29954 -0.00319 0.00000 -0.03812 -0.03821 2.26133 A29 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A30 1.94733 0.00302 0.00000 0.03835 0.03848 1.98580 A31 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93068 A32 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A33 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A34 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83795 A35 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A36 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A37 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A38 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A39 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A40 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A41 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A42 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83795 A43 1.86977 0.00120 0.00000 -0.00281 -0.00282 1.86696 A44 1.86977 0.00120 0.00000 -0.00281 -0.00282 1.86696 A45 1.85873 0.00363 0.00000 0.01215 0.01206 1.87079 A46 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A47 1.89741 0.00171 0.00000 0.01534 0.01504 1.91245 A48 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A49 1.89741 0.00171 0.00000 0.01534 0.01503 1.91245 A50 2.03079 -0.00764 0.00000 -0.07378 -0.07370 1.95709 D1 -1.13626 0.00079 0.00000 -0.00658 -0.00638 -1.14264 D2 -2.95063 -0.00061 0.00000 -0.01016 -0.01011 -2.96074 D3 0.61837 0.00355 0.00000 -0.01813 -0.01810 0.60027 D4 1.81394 -0.00074 0.00000 -0.03450 -0.03434 1.77960 D5 -0.00042 -0.00214 0.00000 -0.03808 -0.03808 -0.03850 D6 -2.71462 0.00202 0.00000 -0.04605 -0.04606 -2.76068 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.95167 -0.00154 0.00000 -0.02832 -0.02845 2.92323 D9 -2.95167 0.00154 0.00000 0.02832 0.02845 -2.92323 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.95431 -0.00331 0.00000 -0.04670 -0.04665 -3.00096 D12 0.99933 -0.00063 0.00000 -0.00379 -0.00368 0.99565 D13 -1.00653 0.00050 0.00000 -0.00647 -0.00623 -1.01277 D14 -0.82470 -0.00347 0.00000 -0.05297 -0.05301 -0.87772 D15 3.12894 -0.00079 0.00000 -0.01006 -0.01005 3.11890 D16 1.12307 0.00034 0.00000 -0.01274 -0.01260 1.11048 D17 1.21276 -0.00406 0.00000 -0.05064 -0.05071 1.16205 D18 -1.11678 -0.00138 0.00000 -0.00773 -0.00774 -1.12452 D19 -3.12265 -0.00025 0.00000 -0.01041 -0.01029 -3.13294 D20 -0.58842 -0.00301 0.00000 0.01886 0.01878 -0.56964 D21 -2.76308 -0.00298 0.00000 0.01342 0.01346 -2.74963 D22 1.51558 -0.00251 0.00000 0.01669 0.01670 1.53229 D23 1.18885 0.00059 0.00000 0.01617 0.01597 1.20481 D24 -0.98582 0.00062 0.00000 0.01073 0.01065 -0.97517 D25 -2.99033 0.00109 0.00000 0.01401 0.01389 -2.97644 D26 2.96169 0.00097 0.00000 0.01406 0.01394 2.97563 D27 0.78703 0.00100 0.00000 0.00862 0.00862 0.79565 D28 -1.21749 0.00147 0.00000 0.01190 0.01186 -1.20562 D29 1.13626 -0.00079 0.00000 0.00658 0.00638 1.14264 D30 -1.81394 0.00074 0.00000 0.03450 0.03434 -1.77960 D31 2.95063 0.00061 0.00000 0.01016 0.01011 2.96074 D32 0.00043 0.00214 0.00000 0.03808 0.03808 0.03850 D33 -0.61837 -0.00355 0.00000 0.01813 0.01810 -0.60027 D34 2.71462 -0.00202 0.00000 0.04605 0.04606 2.76068 D35 -0.99933 0.00063 0.00000 0.00379 0.00368 -0.99565 D36 2.95431 0.00331 0.00000 0.04670 0.04665 3.00096 D37 1.00654 -0.00050 0.00000 0.00647 0.00623 1.01277 D38 -3.12894 0.00079 0.00000 0.01006 0.01005 -3.11890 D39 0.82470 0.00347 0.00000 0.05297 0.05301 0.87772 D40 -1.12307 -0.00034 0.00000 0.01274 0.01260 -1.11048 D41 1.11678 0.00138 0.00000 0.00773 0.00774 1.12453 D42 -1.21276 0.00406 0.00000 0.05064 0.05071 -1.16205 D43 3.12265 0.00025 0.00000 0.01041 0.01029 3.13294 D44 2.76309 0.00298 0.00000 -0.01342 -0.01346 2.74963 D45 -1.51558 0.00251 0.00000 -0.01669 -0.01670 -1.53228 D46 0.58842 0.00301 0.00000 -0.01886 -0.01878 0.56964 D47 0.98582 -0.00062 0.00000 -0.01073 -0.01065 0.97517 D48 2.99033 -0.00109 0.00000 -0.01401 -0.01389 2.97644 D49 -1.18885 -0.00059 0.00000 -0.01617 -0.01597 -1.20482 D50 -0.78703 -0.00100 0.00000 -0.00862 -0.00862 -0.79565 D51 1.21749 -0.00147 0.00000 -0.01190 -0.01186 1.20562 D52 -2.96170 -0.00097 0.00000 -0.01406 -0.01394 -2.97563 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.80765 0.00091 0.00000 -0.02775 -0.02742 1.78023 D55 -1.92002 -0.00473 0.00000 -0.01442 -0.01436 -1.93439 D56 -1.80765 -0.00091 0.00000 0.02775 0.02742 -1.78023 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.55552 -0.00564 0.00000 0.01333 0.01306 2.56857 D59 1.92002 0.00473 0.00000 0.01442 0.01436 1.93438 D60 -2.55551 0.00564 0.00000 -0.01333 -0.01306 -2.56857 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.89190 0.00059 0.00000 0.01091 0.01099 1.90289 D63 -2.77838 0.00602 0.00000 0.02788 0.02797 -2.75041 D64 -0.09651 -0.00019 0.00000 0.01347 0.01337 -0.08314 D65 -1.89190 -0.00059 0.00000 -0.01091 -0.01099 -1.90289 D66 0.09651 0.00019 0.00000 -0.01347 -0.01337 0.08314 D67 2.77837 -0.00602 0.00000 -0.02788 -0.02797 2.75041 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.18111 -0.00176 0.00000 -0.00412 -0.00420 2.17691 D70 -2.08831 -0.00132 0.00000 -0.00157 -0.00161 -2.08991 D71 -2.18111 0.00176 0.00000 0.00412 0.00420 -2.17691 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.01377 0.00044 0.00000 0.00256 0.00259 2.01636 D74 2.08831 0.00132 0.00000 0.00157 0.00161 2.08991 D75 -2.01377 -0.00044 0.00000 -0.00256 -0.00259 -2.01636 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.15266 0.00084 0.00000 -0.02008 -0.02008 0.13258 D78 2.17551 0.00393 0.00000 0.01703 0.01730 2.19281 D79 -1.88896 -0.00396 0.00000 -0.05222 -0.05244 -1.94140 D80 -0.15266 -0.00084 0.00000 0.02008 0.02008 -0.13258 D81 -2.17551 -0.00393 0.00000 -0.01703 -0.01730 -2.19281 D82 1.88896 0.00396 0.00000 0.05222 0.05244 1.94140 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190893 0.001800 NO RMS Displacement 0.039259 0.001200 NO Predicted change in Energy=-4.005534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656709 -0.704639 1.485652 2 6 0 1.032241 -1.362062 0.324857 3 6 0 1.032238 1.362062 0.324858 4 6 0 0.656708 0.704636 1.485653 5 1 0 0.179867 -1.248430 2.297162 6 1 0 0.179866 1.248426 2.297164 7 6 0 -0.672421 -0.693653 -0.964182 8 1 0 -0.319966 -1.380234 -1.716715 9 6 0 -0.672421 0.693653 -0.964181 10 1 0 -0.319966 1.380235 -1.716714 11 1 0 0.880591 2.437001 0.240843 12 1 0 0.880594 -2.437001 0.240840 13 6 0 2.098460 0.776220 -0.574759 14 1 0 2.001254 1.169492 -1.597782 15 1 0 3.076841 1.135508 -0.216699 16 6 0 2.098461 -0.776217 -0.574760 17 1 0 2.001255 -1.169489 -1.597784 18 1 0 3.076843 -1.135505 -0.216702 19 8 0 -1.789315 -1.150957 -0.264320 20 8 0 -1.789315 1.150957 -0.264319 21 6 0 -2.441739 0.000000 0.278541 22 1 0 -3.493573 0.000000 -0.037808 23 1 0 -2.338641 -0.000001 1.370513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385884 0.000000 3 C 2.399940 2.724124 0.000000 4 C 1.409275 2.399940 1.385884 0.000000 5 H 1.087031 2.151614 3.381003 2.168039 0.000000 6 H 2.168039 3.381004 2.151614 1.087031 2.496856 7 C 2.787184 2.239255 2.965375 3.118250 3.416217 8 H 3.415476 2.448838 3.676502 3.944076 4.047026 9 C 3.118251 2.965376 2.239254 2.787183 3.890301 10 H 3.944077 3.676502 2.448838 3.415477 4.823994 11 H 3.386675 3.803017 1.088830 2.144939 4.278068 12 H 2.144939 1.088830 3.803016 3.386675 2.476324 13 C 2.918369 2.553112 1.513060 2.515764 4.003515 14 H 3.850680 3.323296 2.161625 3.395801 4.932990 15 H 3.484419 3.272847 2.127207 2.990099 4.516095 16 C 2.515764 1.513060 2.553112 2.918369 3.485961 17 H 3.395801 2.161624 3.323295 3.850679 4.300499 18 H 2.990100 2.127207 3.272847 3.484419 3.837281 19 O 3.040499 2.890134 3.824076 3.533930 3.232394 20 O 3.533931 3.824078 2.890132 3.040499 4.024416 21 C 3.399119 3.731741 3.731739 3.399118 3.536414 22 H 4.476861 4.740224 4.740222 4.476860 4.528226 23 H 3.079269 3.783048 3.783046 3.079268 2.959753 6 7 8 9 10 6 H 0.000000 7 C 3.890300 0.000000 8 H 4.823993 1.077926 0.000000 9 C 3.416217 1.387305 2.234175 0.000000 10 H 4.047026 2.234175 2.760469 1.077927 0.000000 11 H 2.476324 3.696610 4.454734 2.627393 2.527869 12 H 4.278068 2.627394 2.527869 3.696610 4.454734 13 C 3.485961 3.160689 3.435570 2.799330 2.741839 14 H 4.300499 3.319834 3.450118 2.788622 2.333800 15 H 3.837281 4.238104 4.485231 3.848497 3.721322 16 C 4.003515 2.799331 2.741840 3.160689 3.435569 17 H 4.932990 2.788623 2.333801 3.319834 3.450117 18 H 4.516096 3.848498 3.721322 4.238103 4.485231 19 O 4.024414 1.395129 2.078703 2.267122 3.267318 20 O 3.232394 2.267123 3.267319 1.395130 2.078703 21 C 3.536413 2.270682 3.223044 2.270682 3.223044 22 H 4.528224 3.049298 3.846499 3.049298 3.846498 23 H 2.959752 2.950973 3.938410 2.950973 3.938410 11 12 13 14 15 11 H 0.000000 12 H 4.874002 0.000000 13 C 2.215086 3.531740 0.000000 14 H 2.498601 4.200382 1.100313 0.000000 15 H 2.593596 4.218490 1.102054 1.750837 0.000000 16 C 3.531739 2.215086 1.552437 2.200411 2.177183 17 H 4.200381 2.498601 2.200411 2.338981 2.894354 18 H 4.218490 2.593597 2.177183 2.894354 2.271012 19 O 4.500781 3.006245 4.350308 4.640154 5.376771 20 O 3.006243 4.500783 3.918111 4.018319 4.866414 21 C 4.120470 4.120472 4.684447 4.962710 5.655914 22 H 5.014971 5.014973 5.671125 5.830468 6.670211 23 H 4.192683 4.192685 4.906574 5.386389 5.756394 16 17 18 19 20 16 C 0.000000 17 H 1.100313 0.000000 18 H 1.102054 1.750837 0.000000 19 O 3.918112 4.018320 4.866415 0.000000 20 O 4.350308 4.640153 5.376771 2.301914 0.000000 21 C 4.684447 4.962711 5.655915 1.430055 1.430055 22 H 5.671126 5.830468 6.670212 2.068938 2.068938 23 H 4.906574 5.386389 5.756395 2.073436 2.073436 21 22 23 21 C 0.000000 22 H 1.098377 0.000000 23 H 1.096828 1.821328 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700259 0.704639 1.465561 2 6 0 -1.042285 1.362062 0.294456 3 6 0 -1.042283 -1.362062 0.294459 4 6 0 -0.700258 -0.704636 1.465563 5 1 0 -0.246928 1.248430 2.290436 6 1 0 -0.246927 -1.248426 2.290439 7 6 0 0.698707 0.693652 -0.945075 8 1 0 0.368018 1.380234 -1.707424 9 6 0 0.698707 -0.693653 -0.945074 10 1 0 0.368018 -1.380235 -1.707422 11 1 0 -0.888285 -2.437001 0.214835 12 1 0 -0.888288 2.437001 0.214831 13 6 0 -2.082218 -0.776220 -0.635420 14 1 0 -1.955661 -1.169493 -1.655228 15 1 0 -3.070482 -1.135508 -0.305617 16 6 0 -2.082219 0.776217 -0.635421 17 1 0 -1.955662 1.169488 -1.655230 18 1 0 -3.070484 1.135505 -0.305620 19 8 0 1.795033 1.150957 -0.213413 20 8 0 1.795033 -1.150957 -0.213412 21 6 0 2.431591 0.000000 0.347968 22 1 0 3.492079 0.000000 0.061968 23 1 0 2.297164 0.000001 1.436527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376454 1.0404509 0.9659778 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 653.9169341231 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\EndoafterfreezeB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000000 0.013854 0.000000 Ang= 1.59 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=164758057. 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) = -500.489121421 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.36D+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= 2.48D+01 8.53D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-01 9.69D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.78D-04 4.96D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-06 1.34D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-09 2.89D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.52D-13 1.08D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.21D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 100.21 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 0.002930042 0.004706407 0.004934329 2 6 -0.004617261 0.000730001 -0.006805382 3 6 -0.004617056 -0.000729908 -0.006805559 4 6 0.002929938 -0.004706391 0.004934476 5 1 -0.000908399 -0.000056901 -0.000292887 6 1 -0.000908342 0.000056815 -0.000292970 7 6 -0.000436680 -0.006638223 0.006956919 8 1 -0.000161022 0.002436334 -0.004638101 9 6 -0.000436627 0.006638343 0.006956852 10 1 -0.000161008 -0.002436389 -0.004638054 11 1 0.000905254 0.000171974 0.001927483 12 1 0.000905320 -0.000171945 0.001927481 13 6 0.004723787 0.002881085 0.000219099 14 1 -0.000432476 0.000035850 0.001383808 15 1 -0.001480098 -0.000607344 -0.001112370 16 6 0.004723901 -0.002881201 0.000219075 17 1 -0.000432474 -0.000035847 0.001383741 18 1 -0.001480144 0.000607395 -0.001112389 19 8 -0.001789888 0.004432325 -0.000189383 20 8 -0.001789938 -0.004432371 -0.000189371 21 6 0.005965218 -0.000000024 -0.006586945 22 1 -0.000466680 0.000000002 0.002491485 23 1 -0.002965368 0.000000014 -0.000671341 ------------------------------------------------------------------- Cartesian Forces: Max 0.006956919 RMS 0.003210609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003889405 RMS 0.001175156 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 --- -0.03560 0.00045 0.00164 0.00303 0.00418 Eigenvalues --- 0.01341 0.01370 0.01446 0.01576 0.02178 Eigenvalues --- 0.02197 0.02394 0.02737 0.03102 0.03123 Eigenvalues --- 0.03541 0.04078 0.04296 0.04573 0.04877 Eigenvalues --- 0.05101 0.05357 0.06013 0.06178 0.07317 Eigenvalues --- 0.07420 0.08336 0.08413 0.08610 0.09108 Eigenvalues --- 0.10015 0.10237 0.10529 0.11484 0.11848 Eigenvalues --- 0.11851 0.13022 0.14384 0.18316 0.19393 Eigenvalues --- 0.24818 0.25622 0.26001 0.28068 0.28474 Eigenvalues --- 0.31411 0.31829 0.32317 0.32563 0.32792 Eigenvalues --- 0.32910 0.33124 0.34375 0.35391 0.35400 Eigenvalues --- 0.35775 0.35927 0.37848 0.37891 0.40520 Eigenvalues --- 0.41912 0.43023 0.43883 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.56299 -0.56298 -0.17929 0.17929 -0.14442 D63 D33 D3 R13 D34 1 0.14442 -0.12055 0.12055 0.11729 -0.11570 RFO step: Lambda0=6.131562866D-04 Lambda=-2.46719956D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03895783 RMS(Int)= 0.00052519 Iteration 2 RMS(Cart)= 0.00058947 RMS(Int)= 0.00010267 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61894 0.00389 0.00000 -0.00465 -0.00472 2.61422 R2 2.66314 -0.00349 0.00000 0.00406 0.00392 2.66707 R3 2.05419 0.00021 0.00000 0.00087 0.00087 2.05506 R4 4.23158 0.00085 0.00000 0.12051 0.12056 4.35214 R5 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R6 2.85927 0.00122 0.00000 0.00329 0.00328 2.86255 R7 2.61894 0.00389 0.00000 -0.00465 -0.00472 2.61422 R8 4.23158 0.00085 0.00000 0.12051 0.12056 4.35214 R9 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R10 2.85927 0.00122 0.00000 0.00329 0.00328 2.86255 R11 2.05419 0.00021 0.00000 0.00087 0.00087 2.05506 R12 2.03699 0.00163 0.00000 0.00470 0.00470 2.04169 R13 2.62163 0.00190 0.00000 -0.00991 -0.00980 2.61182 R14 2.63641 -0.00146 0.00000 -0.01082 -0.01083 2.62558 R15 2.03699 0.00163 0.00000 0.00470 0.00470 2.04169 R16 2.63641 -0.00146 0.00000 -0.01082 -0.01083 2.62558 R17 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R18 2.08258 -0.00187 0.00000 -0.00627 -0.00627 2.07631 R19 2.93368 0.00109 0.00000 0.01032 0.01030 2.94398 R20 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R21 2.08258 -0.00187 0.00000 -0.00627 -0.00627 2.07631 R22 2.70241 -0.00359 0.00000 -0.01199 -0.01195 2.69046 R23 2.70241 -0.00359 0.00000 -0.01199 -0.01195 2.69046 R24 2.07563 -0.00027 0.00000 0.00277 0.00277 2.07840 R25 2.07270 -0.00095 0.00000 0.00049 0.00049 2.07319 A1 2.06505 -0.00011 0.00000 0.00343 0.00337 2.06841 A2 2.10232 -0.00008 0.00000 -0.00534 -0.00546 2.09686 A3 2.09469 0.00005 0.00000 -0.00329 -0.00343 2.09125 A4 1.70549 0.00112 0.00000 0.00445 0.00447 1.70996 A5 2.08887 -0.00032 0.00000 -0.00937 -0.00950 2.07937 A6 2.10050 -0.00011 0.00000 0.00244 0.00251 2.10301 A7 1.71555 0.00007 0.00000 0.01393 0.01403 1.72958 A8 1.64948 0.00032 0.00000 -0.01045 -0.01055 1.63893 A9 2.02030 -0.00020 0.00000 0.00382 0.00386 2.02416 A10 1.70549 0.00112 0.00000 0.00445 0.00447 1.70996 A11 2.08887 -0.00032 0.00000 -0.00937 -0.00950 2.07937 A12 2.10050 -0.00011 0.00000 0.00244 0.00251 2.10301 A13 1.71555 0.00007 0.00000 0.01393 0.01403 1.72958 A14 1.64948 0.00032 0.00000 -0.01045 -0.01055 1.63893 A15 2.02030 -0.00020 0.00000 0.00382 0.00386 2.02416 A16 2.06505 -0.00011 0.00000 0.00343 0.00337 2.06841 A17 2.09469 0.00005 0.00000 -0.00329 -0.00343 2.09125 A18 2.10232 -0.00008 0.00000 -0.00534 -0.00546 2.09686 A19 1.53363 0.00095 0.00000 0.00883 0.00840 1.54203 A20 1.87391 -0.00034 0.00000 -0.00577 -0.00568 1.86823 A21 1.79551 0.00236 0.00000 0.01680 0.01677 1.81227 A22 2.26133 -0.00151 0.00000 -0.03765 -0.03763 2.22370 A23 1.98581 0.00117 0.00000 0.02691 0.02680 2.01261 A24 1.90476 -0.00104 0.00000 0.00197 0.00185 1.90660 A25 1.87391 -0.00034 0.00000 -0.00577 -0.00568 1.86823 A26 1.53363 0.00095 0.00000 0.00883 0.00840 1.54203 A27 1.79551 0.00236 0.00000 0.01680 0.01677 1.81227 A28 2.26133 -0.00151 0.00000 -0.03765 -0.03763 2.22370 A29 1.90476 -0.00104 0.00000 0.00197 0.00185 1.90660 A30 1.98580 0.00117 0.00000 0.02691 0.02680 2.01261 A31 1.93068 -0.00058 0.00000 -0.00577 -0.00574 1.92493 A32 1.88199 0.00060 0.00000 0.00274 0.00277 1.88475 A33 1.96838 -0.00044 0.00000 0.00049 0.00040 1.96878 A34 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A35 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A36 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A37 1.96838 -0.00044 0.00000 0.00049 0.00040 1.96878 A38 1.93067 -0.00058 0.00000 -0.00577 -0.00574 1.92493 A39 1.88199 0.00060 0.00000 0.00274 0.00277 1.88475 A40 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A41 1.90288 0.00005 0.00000 0.00061 0.00066 1.90354 A42 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A43 1.86696 0.00056 0.00000 -0.00193 -0.00233 1.86463 A44 1.86696 0.00056 0.00000 -0.00193 -0.00233 1.86463 A45 1.87079 0.00096 0.00000 0.00756 0.00721 1.87801 A46 1.90451 0.00032 0.00000 0.00953 0.00947 1.91398 A47 1.91245 0.00062 0.00000 0.00460 0.00465 1.91710 A48 1.90451 0.00032 0.00000 0.00953 0.00947 1.91398 A49 1.91245 0.00062 0.00000 0.00460 0.00465 1.91710 A50 1.95709 -0.00267 0.00000 -0.03395 -0.03394 1.92314 D1 -1.14264 0.00029 0.00000 -0.00267 -0.00257 -1.14521 D2 -2.96074 -0.00040 0.00000 -0.01929 -0.01920 -2.97994 D3 0.60027 0.00134 0.00000 -0.01171 -0.01169 0.58858 D4 1.77960 -0.00043 0.00000 -0.02965 -0.02959 1.75001 D5 -0.03850 -0.00112 0.00000 -0.04627 -0.04622 -0.08472 D6 -2.76068 0.00062 0.00000 -0.03869 -0.03871 -2.79939 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.92323 -0.00073 0.00000 -0.02713 -0.02720 2.89603 D9 -2.92323 0.00073 0.00000 0.02713 0.02720 -2.89603 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.00096 -0.00161 0.00000 -0.04200 -0.04200 -3.04296 D12 0.99565 -0.00027 0.00000 -0.00375 -0.00371 0.99195 D13 -1.01277 -0.00004 0.00000 -0.01126 -0.01108 -1.02385 D14 -0.87772 -0.00164 0.00000 -0.04715 -0.04715 -0.92487 D15 3.11890 -0.00031 0.00000 -0.00890 -0.00886 3.11004 D16 1.11048 -0.00007 0.00000 -0.01641 -0.01624 1.09424 D17 1.16205 -0.00176 0.00000 -0.04310 -0.04316 1.11889 D18 -1.12452 -0.00043 0.00000 -0.00486 -0.00486 -1.12939 D19 -3.13294 -0.00020 0.00000 -0.01237 -0.01224 3.13800 D20 -0.56964 -0.00117 0.00000 0.01201 0.01198 -0.55766 D21 -2.74963 -0.00111 0.00000 0.01378 0.01378 -2.73584 D22 1.53229 -0.00098 0.00000 0.01493 0.01493 1.54721 D23 1.20481 0.00033 0.00000 0.01131 0.01124 1.21606 D24 -0.97517 0.00039 0.00000 0.01308 0.01304 -0.96212 D25 -2.97644 0.00052 0.00000 0.01423 0.01419 -2.96225 D26 2.97563 0.00053 0.00000 0.02234 0.02233 2.99796 D27 0.79565 0.00059 0.00000 0.02411 0.02413 0.81978 D28 -1.20562 0.00072 0.00000 0.02526 0.02527 -1.18035 D29 1.14264 -0.00029 0.00000 0.00267 0.00257 1.14521 D30 -1.77960 0.00043 0.00000 0.02965 0.02959 -1.75001 D31 2.96074 0.00040 0.00000 0.01929 0.01920 2.97994 D32 0.03850 0.00112 0.00000 0.04627 0.04621 0.08472 D33 -0.60027 -0.00134 0.00000 0.01171 0.01169 -0.58858 D34 2.76068 -0.00062 0.00000 0.03869 0.03871 2.79939 D35 -0.99565 0.00027 0.00000 0.00375 0.00371 -0.99195 D36 3.00096 0.00161 0.00000 0.04199 0.04200 3.04296 D37 1.01277 0.00004 0.00000 0.01126 0.01108 1.02385 D38 -3.11890 0.00031 0.00000 0.00890 0.00886 -3.11004 D39 0.87772 0.00164 0.00000 0.04715 0.04715 0.92487 D40 -1.11048 0.00007 0.00000 0.01641 0.01623 -1.09424 D41 1.12453 0.00043 0.00000 0.00486 0.00486 1.12939 D42 -1.16205 0.00176 0.00000 0.04310 0.04316 -1.11889 D43 3.13294 0.00020 0.00000 0.01237 0.01224 -3.13800 D44 2.74963 0.00111 0.00000 -0.01378 -0.01378 2.73585 D45 -1.53228 0.00098 0.00000 -0.01493 -0.01493 -1.54721 D46 0.56964 0.00117 0.00000 -0.01201 -0.01198 0.55766 D47 0.97517 -0.00039 0.00000 -0.01308 -0.01304 0.96212 D48 2.97644 -0.00052 0.00000 -0.01423 -0.01419 2.96225 D49 -1.20482 -0.00033 0.00000 -0.01131 -0.01124 -1.21606 D50 -0.79565 -0.00059 0.00000 -0.02411 -0.02413 -0.81978 D51 1.20562 -0.00072 0.00000 -0.02526 -0.02527 1.18035 D52 -2.97563 -0.00053 0.00000 -0.02234 -0.02233 -2.99796 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.78023 0.00026 0.00000 -0.01165 -0.01159 1.76864 D55 -1.93439 -0.00208 0.00000 -0.01753 -0.01747 -1.95185 D56 -1.78023 -0.00026 0.00000 0.01165 0.01159 -1.76864 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.56857 -0.00234 0.00000 -0.00588 -0.00588 2.56269 D59 1.93438 0.00208 0.00000 0.01753 0.01747 1.95185 D60 -2.56857 0.00234 0.00000 0.00588 0.00588 -2.56269 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.90289 0.00032 0.00000 0.03258 0.03258 1.93547 D63 -2.75041 0.00275 0.00000 0.05699 0.05731 -2.69310 D64 -0.08314 -0.00001 0.00000 0.03025 0.03013 -0.05301 D65 -1.90289 -0.00032 0.00000 -0.03258 -0.03258 -1.93547 D66 0.08314 0.00001 0.00000 -0.03025 -0.03013 0.05301 D67 2.75041 -0.00275 0.00000 -0.05699 -0.05731 2.69310 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.17691 -0.00068 0.00000 -0.00589 -0.00592 2.17100 D70 -2.08991 -0.00050 0.00000 -0.00418 -0.00418 -2.09410 D71 -2.17691 0.00068 0.00000 0.00589 0.00592 -2.17100 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.01636 0.00017 0.00000 0.00172 0.00173 2.01809 D74 2.08991 0.00050 0.00000 0.00418 0.00418 2.09409 D75 -2.01636 -0.00017 0.00000 -0.00172 -0.00173 -2.01809 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.13258 0.00015 0.00000 -0.04782 -0.04778 0.08480 D78 2.19281 0.00124 0.00000 -0.02719 -0.02715 2.16567 D79 -1.94140 -0.00147 0.00000 -0.06020 -0.06018 -2.00158 D80 -0.13258 -0.00015 0.00000 0.04782 0.04778 -0.08480 D81 -2.19281 -0.00124 0.00000 0.02719 0.02715 -2.16567 D82 1.94140 0.00147 0.00000 0.06020 0.06018 2.00158 Item Value Threshold Converged? Maximum Force 0.003889 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.235159 0.001800 NO RMS Displacement 0.038903 0.001200 NO Predicted change in Energy=-1.015060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711761 -0.705677 1.512839 2 6 0 1.067982 -1.366012 0.350591 3 6 0 1.067981 1.366012 0.350593 4 6 0 0.711760 0.705675 1.512840 5 1 0 0.224277 -1.246462 2.320644 6 1 0 0.224276 1.246458 2.320646 7 6 0 -0.704182 -0.691058 -0.956284 8 1 0 -0.340523 -1.347401 -1.733628 9 6 0 -0.704182 0.691059 -0.956283 10 1 0 -0.340523 1.347403 -1.733627 11 1 0 0.926864 2.443858 0.288673 12 1 0 0.926866 -2.443858 0.288669 13 6 0 2.110618 0.778946 -0.578313 14 1 0 1.980202 1.173312 -1.595023 15 1 0 3.096462 1.137836 -0.251919 16 6 0 2.110619 -0.778943 -0.578315 17 1 0 1.980203 -1.173308 -1.595025 18 1 0 3.096463 -1.137834 -0.251921 19 8 0 -1.819543 -1.148910 -0.265803 20 8 0 -1.819544 1.148909 -0.265802 21 6 0 -2.493837 -0.000001 0.236541 22 1 0 -3.536346 -0.000001 -0.113929 23 1 0 -2.463082 -0.000001 1.333196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383387 0.000000 3 C 2.402000 2.732025 0.000000 4 C 1.411351 2.402000 1.383387 0.000000 5 H 1.087491 2.146449 3.379047 2.168184 0.000000 6 H 2.168184 3.379047 2.146449 1.087491 2.492920 7 C 2.846344 2.303053 3.013308 3.170541 3.450908 8 H 3.472558 2.515592 3.700064 3.982710 4.094669 9 C 3.170541 3.013308 2.303052 2.846344 3.918453 10 H 3.982710 3.700064 2.515591 3.472558 4.846055 11 H 3.385915 3.812986 1.088806 2.136852 4.270948 12 H 2.136852 1.088806 3.812986 3.385915 2.460957 13 C 2.921271 2.559452 1.514796 2.516962 4.008056 14 H 3.846863 3.326519 2.157476 3.389166 4.926564 15 H 3.492809 3.278263 2.128338 2.997990 4.533476 16 C 2.516962 1.514796 2.559452 2.921271 3.490103 17 H 3.389166 2.157476 3.326518 3.846862 4.291980 18 H 2.997990 2.128338 3.278263 3.492809 3.857375 19 O 3.125304 2.960554 3.878475 3.607014 3.297943 20 O 3.607014 3.878476 2.960553 3.125304 4.074888 21 C 3.521756 3.816484 3.816483 3.521756 3.644900 22 H 4.603343 4.825102 4.825101 4.603342 4.650065 23 H 3.257281 3.911511 3.911510 3.257280 3.122598 6 7 8 9 10 6 H 0.000000 7 C 3.918453 0.000000 8 H 4.846054 1.080416 0.000000 9 C 3.450908 1.382117 2.211749 0.000000 10 H 4.094669 2.211749 2.694804 1.080416 0.000000 11 H 2.460957 3.746722 4.479913 2.698617 2.626438 12 H 4.270948 2.698617 2.626438 3.746723 4.479913 13 C 3.490103 3.197948 3.444444 2.841423 2.768752 14 H 4.291980 3.330132 3.429136 2.801156 2.331370 15 H 3.857375 4.276200 4.492743 3.891097 3.748633 16 C 4.008056 2.841423 2.768752 3.197948 3.444444 17 H 4.926564 2.801156 2.331370 3.330132 3.429134 18 H 4.533477 3.891098 3.748633 4.276199 4.492742 19 O 4.074887 1.389397 2.093182 2.259707 3.251704 20 O 3.297943 2.259707 3.251705 1.389397 2.093182 21 C 3.644899 2.259039 3.214626 2.259039 3.214626 22 H 4.650064 3.034514 3.827819 3.034514 3.827819 23 H 3.122597 2.968671 3.965622 2.968671 3.965622 11 12 13 14 15 11 H 0.000000 12 H 4.887716 0.000000 13 C 2.219205 3.541100 0.000000 14 H 2.504420 4.212094 1.098286 0.000000 15 H 2.589419 4.222312 1.098738 1.746776 0.000000 16 C 3.541100 2.219205 1.557889 2.204996 2.180015 17 H 4.212093 2.504420 2.204996 2.346620 2.896784 18 H 4.222312 2.589419 2.180015 2.896784 2.275670 19 O 4.556114 3.086600 4.388674 4.647322 5.421855 20 O 3.086599 4.556115 3.959888 4.025605 4.916038 21 C 4.204326 4.204327 4.740438 4.974768 5.725793 22 H 5.104388 5.104389 5.719319 5.831176 6.731112 23 H 4.307576 4.307578 5.017904 5.449212 5.892011 16 17 18 19 20 16 C 0.000000 17 H 1.098286 0.000000 18 H 1.098738 1.746776 0.000000 19 O 3.959888 4.025605 4.916039 0.000000 20 O 4.388674 4.647322 5.421855 2.297818 0.000000 21 C 4.740438 4.974768 5.725794 1.423732 1.423732 22 H 5.719320 5.831175 6.731112 2.071345 2.071345 23 H 5.017904 5.449212 5.892012 2.071456 2.071456 21 22 23 21 C 0.000000 22 H 1.099843 0.000000 23 H 1.097085 1.801684 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783437 0.705676 1.472525 2 6 0 -1.084021 1.366012 0.294661 3 6 0 -1.084020 -1.366012 0.294662 4 6 0 -0.783436 -0.705675 1.472525 5 1 0 -0.334895 1.246461 2.302585 6 1 0 -0.334894 -1.246459 2.302586 7 6 0 0.748249 0.691058 -0.926517 8 1 0 0.421944 1.347402 -1.720265 9 6 0 0.748249 -0.691059 -0.926516 10 1 0 0.421944 -1.347402 -1.720264 11 1 0 -0.940120 -2.443858 0.239518 12 1 0 -0.940121 2.443858 0.239516 13 6 0 -2.081333 -0.778945 -0.682745 14 1 0 -1.902746 -1.173311 -1.692109 15 1 0 -3.081575 -1.137836 -0.403571 16 6 0 -2.081334 0.778944 -0.682746 17 1 0 -1.902746 1.173309 -1.692110 18 1 0 -3.081576 1.137834 -0.403573 19 8 0 1.829536 1.148909 -0.183809 20 8 0 1.829536 -1.148909 -0.183808 21 6 0 2.479194 0.000000 0.350013 22 1 0 3.537181 0.000000 0.049483 23 1 0 2.396356 0.000000 1.443967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9265229 1.0075585 0.9399625 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5773912493 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\EndoafterfreezeB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.000000 0.010012 0.000000 Ang= -1.15 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=164758057. 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) = -500.490176286 A.U. after 13 cycles NFock= 13 Conv=0.16D-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= 1.31D+02 6.67D+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= 2.70D+01 9.09D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-01 9.80D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.42D-04 5.12D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-06 1.30D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.33D-10 3.13D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.62D-13 9.92D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.18D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.01 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 0.000392798 0.000272011 0.000404029 2 6 -0.000343514 0.000000060 -0.000603184 3 6 -0.000343495 -0.000000055 -0.000603184 4 6 0.000392789 -0.000272011 0.000404031 5 1 -0.000088253 0.000017705 -0.000030584 6 1 -0.000088252 -0.000017706 -0.000030586 7 6 0.000221111 -0.000772499 0.000334254 8 1 -0.000092297 0.000281846 -0.000392915 9 6 0.000221104 0.000772502 0.000334257 10 1 -0.000092294 -0.000281847 -0.000392914 11 1 0.000169204 0.000037365 0.000251906 12 1 0.000169209 -0.000037366 0.000251908 13 6 0.000299877 0.000091081 0.000121069 14 1 -0.000077118 -0.000030077 0.000013167 15 1 0.000020178 0.000033772 -0.000063988 16 6 0.000299875 -0.000091088 0.000121065 17 1 -0.000077118 0.000030079 0.000013167 18 1 0.000020179 -0.000033772 -0.000063987 19 8 -0.000216143 -0.000004998 0.000170264 20 8 -0.000216152 0.000004994 0.000170266 21 6 -0.000305889 0.000000001 -0.000213502 22 1 -0.000034962 0.000000000 -0.000090360 23 1 -0.000230838 0.000000000 -0.000104177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772502 RMS 0.000257254 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000478069 RMS 0.000145071 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 --- -0.03093 0.00050 0.00054 0.00341 0.00448 Eigenvalues --- 0.01315 0.01343 0.01421 0.01615 0.01965 Eigenvalues --- 0.02128 0.02356 0.02511 0.02875 0.02960 Eigenvalues --- 0.03505 0.04064 0.04190 0.04437 0.04622 Eigenvalues --- 0.04929 0.05149 0.05391 0.05412 0.07144 Eigenvalues --- 0.07383 0.08080 0.08391 0.08529 0.09070 Eigenvalues --- 0.09935 0.10422 0.10471 0.11691 0.11803 Eigenvalues --- 0.11869 0.13059 0.14287 0.18119 0.19205 Eigenvalues --- 0.24410 0.25553 0.26664 0.27969 0.28894 Eigenvalues --- 0.31940 0.31971 0.32373 0.33124 0.33220 Eigenvalues --- 0.33496 0.33738 0.34453 0.35420 0.35426 Eigenvalues --- 0.35693 0.35878 0.37400 0.37409 0.41392 Eigenvalues --- 0.42422 0.43603 0.44136 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.57243 -0.57243 -0.17127 0.17127 -0.14505 D63 D33 D3 D46 D20 1 0.14505 -0.11937 0.11937 0.11361 -0.11361 RFO step: Lambda0=1.652937198D-06 Lambda=-2.76318398D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05126580 RMS(Int)= 0.00306038 Iteration 2 RMS(Cart)= 0.00367710 RMS(Int)= 0.00091239 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00091238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61422 0.00029 0.00000 -0.00051 -0.00065 2.61357 R2 2.66707 -0.00017 0.00000 0.00034 0.00004 2.66711 R3 2.05506 0.00001 0.00000 -0.00031 -0.00031 2.05475 R4 4.35214 0.00034 0.00000 0.00306 0.00299 4.35513 R5 2.05755 0.00000 0.00000 0.00022 0.00022 2.05776 R6 2.86255 0.00009 0.00000 -0.00008 0.00013 2.86268 R7 2.61422 0.00029 0.00000 -0.00051 -0.00065 2.61357 R8 4.35214 0.00034 0.00000 0.00306 0.00299 4.35513 R9 2.05755 0.00000 0.00000 0.00022 0.00022 2.05776 R10 2.86255 0.00009 0.00000 -0.00008 0.00013 2.86268 R11 2.05506 0.00001 0.00000 -0.00031 -0.00031 2.05475 R12 2.04169 0.00008 0.00000 0.00107 0.00107 2.04276 R13 2.61182 0.00048 0.00000 -0.00030 -0.00032 2.61150 R14 2.62558 0.00038 0.00000 -0.00043 -0.00036 2.62522 R15 2.04169 0.00008 0.00000 0.00107 0.00107 2.04276 R16 2.62558 0.00038 0.00000 -0.00043 -0.00036 2.62522 R17 2.07546 -0.00001 0.00000 0.00015 0.00015 2.07561 R18 2.07631 0.00001 0.00000 0.00004 0.00004 2.07635 R19 2.94398 0.00001 0.00000 -0.00018 0.00035 2.94433 R20 2.07546 -0.00001 0.00000 0.00015 0.00015 2.07561 R21 2.07631 0.00001 0.00000 0.00004 0.00004 2.07635 R22 2.69046 0.00009 0.00000 -0.00123 -0.00139 2.68907 R23 2.69046 0.00009 0.00000 -0.00123 -0.00139 2.68907 R24 2.07840 0.00006 0.00000 0.00571 0.00571 2.08411 R25 2.07319 -0.00011 0.00000 -0.00230 -0.00230 2.07090 A1 2.06841 -0.00001 0.00000 0.00019 0.00033 2.06874 A2 2.09686 0.00001 0.00000 -0.00004 -0.00010 2.09676 A3 2.09125 -0.00001 0.00000 -0.00033 -0.00042 2.09083 A4 1.70996 0.00020 0.00000 -0.00712 -0.00690 1.70306 A5 2.07937 -0.00002 0.00000 -0.00224 -0.00242 2.07695 A6 2.10301 -0.00006 0.00000 0.00219 0.00213 2.10514 A7 1.72958 0.00001 0.00000 0.00547 0.00552 1.73510 A8 1.63893 -0.00002 0.00000 0.00321 0.00291 1.64184 A9 2.02416 0.00000 0.00000 -0.00041 -0.00016 2.02400 A10 1.70996 0.00020 0.00000 -0.00712 -0.00690 1.70306 A11 2.07937 -0.00002 0.00000 -0.00224 -0.00242 2.07695 A12 2.10301 -0.00006 0.00000 0.00219 0.00213 2.10514 A13 1.72958 0.00001 0.00000 0.00547 0.00552 1.73510 A14 1.63893 -0.00002 0.00000 0.00321 0.00291 1.64184 A15 2.02416 0.00000 0.00000 -0.00041 -0.00016 2.02400 A16 2.06841 -0.00001 0.00000 0.00019 0.00033 2.06874 A17 2.09125 -0.00001 0.00000 -0.00033 -0.00042 2.09083 A18 2.09686 0.00001 0.00000 -0.00004 -0.00010 2.09676 A19 1.54203 0.00001 0.00000 0.00415 0.00395 1.54598 A20 1.86823 -0.00007 0.00000 -0.00009 -0.00006 1.86817 A21 1.81227 0.00045 0.00000 -0.01384 -0.01288 1.79939 A22 2.22370 -0.00010 0.00000 -0.00483 -0.00438 2.21932 A23 2.01261 0.00005 0.00000 0.00861 0.00950 2.02210 A24 1.90660 -0.00014 0.00000 0.00109 -0.00055 1.90605 A25 1.86823 -0.00007 0.00000 -0.00009 -0.00006 1.86817 A26 1.54203 0.00001 0.00000 0.00415 0.00395 1.54598 A27 1.81227 0.00045 0.00000 -0.01384 -0.01288 1.79939 A28 2.22370 -0.00010 0.00000 -0.00483 -0.00438 2.21932 A29 1.90660 -0.00014 0.00000 0.00109 -0.00055 1.90605 A30 2.01261 0.00005 0.00000 0.00861 0.00950 2.02210 A31 1.92493 -0.00005 0.00000 -0.00164 -0.00161 1.92332 A32 1.88475 0.00004 0.00000 0.00137 0.00140 1.88615 A33 1.96878 0.00000 0.00000 0.00018 0.00009 1.96887 A34 1.83823 0.00000 0.00000 -0.00016 -0.00017 1.83806 A35 1.93807 0.00001 0.00000 -0.00115 -0.00107 1.93700 A36 1.90354 -0.00001 0.00000 0.00150 0.00147 1.90501 A37 1.96878 0.00000 0.00000 0.00018 0.00009 1.96887 A38 1.92493 -0.00005 0.00000 -0.00164 -0.00161 1.92332 A39 1.88475 0.00004 0.00000 0.00137 0.00140 1.88615 A40 1.93807 0.00001 0.00000 -0.00115 -0.00107 1.93700 A41 1.90354 -0.00001 0.00000 0.00150 0.00147 1.90501 A42 1.83823 0.00000 0.00000 -0.00016 -0.00017 1.83806 A43 1.86463 0.00018 0.00000 0.00624 -0.00006 1.86457 A44 1.86463 0.00018 0.00000 0.00624 -0.00006 1.86457 A45 1.87801 -0.00006 0.00000 0.00429 -0.00066 1.87735 A46 1.91398 0.00001 0.00000 0.00249 0.00363 1.91761 A47 1.91710 0.00006 0.00000 -0.00350 -0.00219 1.91491 A48 1.91398 0.00001 0.00000 0.00249 0.00363 1.91761 A49 1.91710 0.00006 0.00000 -0.00350 -0.00219 1.91491 A50 1.92314 -0.00008 0.00000 -0.00210 -0.00218 1.92097 D1 -1.14521 0.00004 0.00000 -0.00474 -0.00448 -1.14968 D2 -2.97994 -0.00008 0.00000 -0.00616 -0.00606 -2.98599 D3 0.58858 0.00012 0.00000 -0.00483 -0.00481 0.58377 D4 1.75001 -0.00002 0.00000 -0.00560 -0.00543 1.74458 D5 -0.08472 -0.00015 0.00000 -0.00703 -0.00701 -0.09173 D6 -2.79939 0.00006 0.00000 -0.00569 -0.00576 -2.80516 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89603 -0.00006 0.00000 -0.00082 -0.00091 2.89512 D9 -2.89603 0.00006 0.00000 0.00082 0.00091 -2.89512 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.04296 -0.00018 0.00000 -0.00055 -0.00042 -3.04338 D12 0.99195 -0.00006 0.00000 0.00309 0.00279 0.99474 D13 -1.02385 -0.00008 0.00000 0.00822 0.00926 -1.01459 D14 -0.92487 -0.00014 0.00000 -0.00341 -0.00342 -0.92829 D15 3.11004 -0.00002 0.00000 0.00023 -0.00020 3.10984 D16 1.09424 -0.00004 0.00000 0.00536 0.00627 1.10051 D17 1.11889 -0.00014 0.00000 -0.00227 -0.00205 1.11684 D18 -1.12939 -0.00002 0.00000 0.00137 0.00117 -1.12822 D19 3.13800 -0.00004 0.00000 0.00650 0.00764 -3.13754 D20 -0.55766 -0.00012 0.00000 0.00452 0.00458 -0.55308 D21 -2.73584 -0.00010 0.00000 0.00716 0.00716 -2.72868 D22 1.54721 -0.00010 0.00000 0.00745 0.00744 1.55465 D23 1.21606 0.00009 0.00000 -0.00146 -0.00134 1.21472 D24 -0.96212 0.00011 0.00000 0.00118 0.00124 -0.96088 D25 -2.96225 0.00011 0.00000 0.00147 0.00152 -2.96073 D26 2.99796 0.00009 0.00000 0.00628 0.00635 3.00431 D27 0.81978 0.00010 0.00000 0.00892 0.00893 0.82871 D28 -1.18035 0.00010 0.00000 0.00921 0.00921 -1.17114 D29 1.14521 -0.00004 0.00000 0.00474 0.00448 1.14968 D30 -1.75001 0.00002 0.00000 0.00560 0.00543 -1.74458 D31 2.97994 0.00008 0.00000 0.00616 0.00606 2.98599 D32 0.08472 0.00015 0.00000 0.00703 0.00701 0.09173 D33 -0.58858 -0.00012 0.00000 0.00483 0.00481 -0.58377 D34 2.79939 -0.00006 0.00000 0.00569 0.00576 2.80516 D35 -0.99195 0.00006 0.00000 -0.00309 -0.00279 -0.99474 D36 3.04296 0.00018 0.00000 0.00055 0.00042 3.04338 D37 1.02385 0.00008 0.00000 -0.00822 -0.00926 1.01459 D38 -3.11004 0.00002 0.00000 -0.00023 0.00020 -3.10984 D39 0.92487 0.00014 0.00000 0.00341 0.00342 0.92829 D40 -1.09424 0.00004 0.00000 -0.00536 -0.00627 -1.10051 D41 1.12939 0.00002 0.00000 -0.00137 -0.00117 1.12822 D42 -1.11889 0.00014 0.00000 0.00227 0.00205 -1.11684 D43 -3.13800 0.00004 0.00000 -0.00650 -0.00764 3.13754 D44 2.73585 0.00010 0.00000 -0.00716 -0.00716 2.72868 D45 -1.54721 0.00010 0.00000 -0.00745 -0.00744 -1.55465 D46 0.55766 0.00012 0.00000 -0.00453 -0.00458 0.55308 D47 0.96212 -0.00011 0.00000 -0.00118 -0.00124 0.96088 D48 2.96225 -0.00011 0.00000 -0.00147 -0.00152 2.96073 D49 -1.21606 -0.00009 0.00000 0.00146 0.00134 -1.21472 D50 -0.81978 -0.00010 0.00000 -0.00892 -0.00893 -0.82871 D51 1.18035 -0.00010 0.00000 -0.00921 -0.00921 1.17114 D52 -2.99796 -0.00009 0.00000 -0.00628 -0.00635 -3.00431 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.76864 -0.00009 0.00000 0.00324 0.00321 1.77185 D55 -1.95185 -0.00043 0.00000 0.01557 0.01519 -1.93666 D56 -1.76864 0.00009 0.00000 -0.00324 -0.00321 -1.77185 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.56269 -0.00034 0.00000 0.01233 0.01198 2.57468 D59 1.95185 0.00043 0.00000 -0.01557 -0.01519 1.93666 D60 -2.56269 0.00034 0.00000 -0.01233 -0.01198 -2.57468 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.93547 0.00016 0.00000 0.11013 0.10992 2.04539 D63 -2.69310 0.00042 0.00000 0.11048 0.11066 -2.58244 D64 -0.05301 0.00008 0.00000 0.11657 0.11648 0.06347 D65 -1.93547 -0.00016 0.00000 -0.11013 -0.10992 -2.04539 D66 0.05301 -0.00008 0.00000 -0.11657 -0.11648 -0.06347 D67 2.69310 -0.00042 0.00000 -0.11048 -0.11066 2.58244 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.17100 -0.00005 0.00000 -0.00292 -0.00289 2.16811 D70 -2.09410 -0.00005 0.00000 -0.00287 -0.00284 -2.09693 D71 -2.17100 0.00005 0.00000 0.00292 0.00289 -2.16811 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.01809 0.00000 0.00000 0.00004 0.00005 2.01815 D74 2.09409 0.00005 0.00000 0.00288 0.00284 2.09693 D75 -2.01809 0.00000 0.00000 -0.00004 -0.00005 -2.01815 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.08480 -0.00012 0.00000 -0.18655 -0.18635 -0.10155 D78 2.16567 -0.00013 0.00000 -0.17963 -0.18031 1.98535 D79 -2.00158 -0.00018 0.00000 -0.18288 -0.18209 -2.18367 D80 -0.08480 0.00012 0.00000 0.18655 0.18635 0.10155 D81 -2.16567 0.00013 0.00000 0.17963 0.18031 -1.98535 D82 2.00158 0.00018 0.00000 0.18288 0.18209 2.18367 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.399428 0.001800 NO RMS Displacement 0.051020 0.001200 NO Predicted change in Energy=-1.759488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748286 -0.705687 1.520482 2 6 0 1.090210 -1.366259 0.354491 3 6 0 1.090209 1.366259 0.354493 4 6 0 0.748285 0.705685 1.520483 5 1 0 0.269874 -1.245989 2.333791 6 1 0 0.269873 1.245986 2.333793 7 6 0 -0.709812 -0.690973 -0.916436 8 1 0 -0.363456 -1.343893 -1.705267 9 6 0 -0.709812 0.690973 -0.916435 10 1 0 -0.363456 1.343895 -1.705265 11 1 0 0.952640 2.445035 0.299116 12 1 0 0.952642 -2.445035 0.299112 13 6 0 2.116667 0.779037 -0.592275 14 1 0 1.965721 1.172332 -1.606645 15 1 0 3.108382 1.139464 -0.285905 16 6 0 2.116668 -0.779035 -0.592276 17 1 0 1.965721 -1.172328 -1.606647 18 1 0 3.108383 -1.139462 -0.285907 19 8 0 -1.799784 -1.148040 -0.186408 20 8 0 -1.799785 1.148039 -0.186406 21 6 0 -2.542739 -0.000001 0.207218 22 1 0 -3.525695 -0.000001 -0.292893 23 1 0 -2.674451 -0.000002 1.295145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383041 0.000000 3 C 2.401959 2.732519 0.000000 4 C 1.411373 2.401959 1.383041 0.000000 5 H 1.087325 2.145937 3.378522 2.167805 0.000000 6 H 2.167805 3.378522 2.145937 1.087325 2.491975 7 C 2.839865 2.304636 3.014555 3.164692 3.439739 8 H 3.471128 2.521159 3.701443 3.980226 4.089581 9 C 3.164692 3.014555 2.304636 2.839865 3.908398 10 H 3.980226 3.701443 2.521159 3.471128 4.839688 11 H 3.385343 3.814178 1.088921 2.135143 4.269629 12 H 2.135143 1.088921 3.814178 3.385343 2.458414 13 C 2.922433 2.559741 1.514864 2.518252 4.009144 14 H 3.845520 3.325209 2.156429 3.388043 4.924551 15 H 3.498238 3.280514 2.129452 3.003541 4.539859 16 C 2.518252 1.514864 2.559741 2.922433 3.491498 17 H 3.388043 2.156429 3.325209 3.845520 4.290498 18 H 3.003541 2.129452 3.280514 3.498238 3.864103 19 O 3.098678 2.948264 3.868635 3.583634 3.262588 20 O 3.583634 3.868635 2.948263 3.098678 4.045523 21 C 3.612963 3.884157 3.884157 3.612963 3.739732 22 H 4.696087 4.857196 4.857196 4.696087 4.781035 23 H 3.501984 4.113899 4.113898 3.501984 3.361594 6 7 8 9 10 6 H 0.000000 7 C 3.908398 0.000000 8 H 4.839688 1.080982 0.000000 9 C 3.439739 1.381946 2.209728 0.000000 10 H 4.089581 2.209728 2.687789 1.080982 0.000000 11 H 2.458414 3.751780 4.483931 2.705189 2.638591 12 H 4.269629 2.705189 2.638591 3.751780 4.483931 13 C 3.491498 3.202342 3.449144 2.846370 2.776477 14 H 4.290498 3.332682 3.430187 2.804741 2.337569 15 H 3.864103 4.280966 4.498367 3.895808 3.756333 16 C 4.009144 2.846370 2.776477 3.202342 3.449144 17 H 4.924551 2.804741 2.337568 3.332681 3.430186 18 H 4.539859 3.895808 3.756333 4.280966 4.498367 19 O 4.045522 1.389206 2.099602 2.258971 3.252646 20 O 3.262588 2.258971 3.252646 1.389206 2.099602 21 C 3.739732 2.258244 3.195766 2.258244 3.195766 22 H 4.781035 2.965712 3.714917 2.965712 3.714917 23 H 3.361594 3.037818 4.018608 3.037818 4.018608 11 12 13 14 15 11 H 0.000000 12 H 4.890069 0.000000 13 C 2.219253 3.541774 0.000000 14 H 2.505599 4.212313 1.098368 0.000000 15 H 2.587274 4.223516 1.098757 1.746742 0.000000 16 C 3.541774 2.219253 1.558072 2.204442 2.181284 17 H 4.212313 2.505599 2.204442 2.344661 2.897312 18 H 4.223516 2.587274 2.181284 2.897312 2.278926 19 O 4.552116 3.081197 4.383714 4.645452 5.415964 20 O 3.081197 4.552116 3.954679 4.024512 4.909182 21 C 4.266653 4.266653 4.791259 4.999068 5.785907 22 H 5.136552 5.136552 5.703752 5.766798 6.731227 23 H 4.486209 4.486209 5.208077 5.596958 6.102397 16 17 18 19 20 16 C 0.000000 17 H 1.098368 0.000000 18 H 1.098757 1.746742 0.000000 19 O 3.954679 4.024512 4.909183 0.000000 20 O 4.383714 4.645452 5.415964 2.296080 0.000000 21 C 4.791259 4.999068 5.785907 1.422996 1.422996 22 H 5.703752 5.766798 6.731227 2.075597 2.075597 23 H 5.208077 5.596958 6.102397 2.068341 2.068341 21 22 23 21 C 0.000000 22 H 1.102866 0.000000 23 H 1.095871 1.801799 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797969 0.705686 1.470123 2 6 0 -1.095307 1.366259 0.291974 3 6 0 -1.095307 -1.366259 0.291974 4 6 0 -0.797969 -0.705686 1.470123 5 1 0 -0.350831 1.245988 2.301037 6 1 0 -0.350831 -1.245987 2.301037 7 6 0 0.751742 0.690973 -0.909585 8 1 0 0.435633 1.343894 -1.711015 9 6 0 0.751742 -0.690973 -0.909585 10 1 0 0.435633 -1.343894 -1.711015 11 1 0 -0.955732 -2.445035 0.241868 12 1 0 -0.955733 2.445035 0.241868 13 6 0 -2.085020 -0.779036 -0.693141 14 1 0 -1.895610 -1.172331 -1.701038 15 1 0 -3.087668 -1.139463 -0.424705 16 6 0 -2.085020 0.779036 -0.693141 17 1 0 -1.895610 1.172330 -1.701038 18 1 0 -3.087668 1.139463 -0.424705 19 8 0 1.813165 1.148040 -0.138636 20 8 0 1.813165 -1.148040 -0.138636 21 6 0 2.540615 0.000000 0.282956 22 1 0 3.541877 0.000000 -0.179414 23 1 0 2.630860 0.000000 1.375105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9394222 1.0014585 0.9318296 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0389573832 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\EndoafterfreezeB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 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=164758057. 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) = -500.490403541 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D+02 6.70D+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= 2.67D+01 9.04D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-01 9.40D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.28D-04 4.93D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-06 1.35D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.43D-10 3.29D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.96D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.45 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 0.000113677 -0.000025249 0.000088756 2 6 0.000010109 -0.000060585 -0.000047581 3 6 0.000010110 0.000060587 -0.000047581 4 6 0.000113678 0.000025248 0.000088758 5 1 -0.000016636 0.000001850 -0.000020719 6 1 -0.000016636 -0.000001850 -0.000020719 7 6 0.000280706 -0.000272185 -0.000430741 8 1 0.000035565 0.000010265 -0.000032000 9 6 0.000280707 0.000272184 -0.000430742 10 1 0.000035565 -0.000010264 -0.000032000 11 1 0.000027752 -0.000005709 -0.000019074 12 1 0.000027752 0.000005710 -0.000019074 13 6 -0.000042691 -0.000085504 -0.000000587 14 1 -0.000007732 -0.000021633 0.000015269 15 1 -0.000020466 -0.000000891 0.000019839 16 6 -0.000042691 0.000085503 -0.000000587 17 1 -0.000007732 0.000021633 0.000015270 18 1 -0.000020466 0.000000891 0.000019839 19 8 -0.000628730 -0.000188311 0.000840111 20 8 -0.000628733 0.000188309 0.000840113 21 6 -0.000006014 0.000000001 -0.000326581 22 1 0.000299602 0.000000001 -0.000276618 23 1 0.000203304 0.000000000 -0.000223349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840113 RMS 0.000221949 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000582521 RMS 0.000115321 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 --- -0.03051 -0.00011 0.00058 0.00349 0.00449 Eigenvalues --- 0.01310 0.01335 0.01419 0.01618 0.01926 Eigenvalues --- 0.02127 0.02342 0.02495 0.02886 0.02961 Eigenvalues --- 0.03508 0.04057 0.04198 0.04437 0.04611 Eigenvalues --- 0.04941 0.05138 0.05367 0.05392 0.07145 Eigenvalues --- 0.07381 0.08098 0.08396 0.08532 0.09058 Eigenvalues --- 0.09896 0.10469 0.10542 0.11782 0.11816 Eigenvalues --- 0.11883 0.13016 0.14252 0.18157 0.19244 Eigenvalues --- 0.24428 0.25552 0.26734 0.27979 0.28809 Eigenvalues --- 0.31544 0.31961 0.32361 0.33116 0.33217 Eigenvalues --- 0.33529 0.33793 0.34490 0.35396 0.35400 Eigenvalues --- 0.35739 0.35921 0.37237 0.37239 0.41207 Eigenvalues --- 0.42489 0.43600 0.44226 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.57163 0.57163 0.17166 -0.17166 0.14740 D63 D33 D3 D46 D20 1 -0.14740 0.11981 -0.11981 -0.11406 0.11406 RFO step: Lambda0=6.990135640D-10 Lambda=-4.77997341D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05910816 RMS(Int)= 0.02766172 Iteration 2 RMS(Cart)= 0.03700022 RMS(Int)= 0.00381248 Iteration 3 RMS(Cart)= 0.00194088 RMS(Int)= 0.00338064 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00338064 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00338064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61357 0.00005 0.00000 -0.00072 -0.00113 2.61244 R2 2.66711 0.00006 0.00000 -0.00002 -0.00087 2.66624 R3 2.05475 -0.00001 0.00000 -0.00082 -0.00082 2.05392 R4 4.35513 0.00006 0.00000 -0.01583 -0.01617 4.33896 R5 2.05776 -0.00001 0.00000 0.00014 0.00014 2.05790 R6 2.86268 -0.00005 0.00000 -0.00079 -0.00002 2.86266 R7 2.61357 0.00005 0.00000 -0.00072 -0.00113 2.61244 R8 4.35513 0.00006 0.00000 -0.01583 -0.01617 4.33896 R9 2.05776 -0.00001 0.00000 0.00014 0.00014 2.05790 R10 2.86268 -0.00005 0.00000 -0.00079 -0.00002 2.86266 R11 2.05475 -0.00001 0.00000 -0.00082 -0.00082 2.05392 R12 2.04276 0.00003 0.00000 0.00143 0.00143 2.04419 R13 2.61150 0.00042 0.00000 0.00278 0.00236 2.61386 R14 2.62522 0.00058 0.00000 0.00736 0.00758 2.63280 R15 2.04276 0.00003 0.00000 0.00143 0.00143 2.04419 R16 2.62522 0.00058 0.00000 0.00736 0.00758 2.63280 R17 2.07561 -0.00002 0.00000 0.00004 0.00004 2.07566 R18 2.07635 -0.00001 0.00000 -0.00005 -0.00005 2.07630 R19 2.94433 -0.00007 0.00000 -0.00122 0.00077 2.94510 R20 2.07561 -0.00002 0.00000 0.00004 0.00004 2.07566 R21 2.07635 -0.00001 0.00000 -0.00005 -0.00005 2.07630 R22 2.68907 -0.00024 0.00000 -0.00670 -0.00726 2.68181 R23 2.68907 -0.00024 0.00000 -0.00670 -0.00726 2.68181 R24 2.08411 -0.00014 0.00000 0.00781 0.00781 2.09193 R25 2.07090 -0.00025 0.00000 -0.00698 -0.00698 2.06392 A1 2.06874 0.00000 0.00000 -0.00007 0.00047 2.06922 A2 2.09676 -0.00001 0.00000 0.00014 -0.00011 2.09665 A3 2.09083 0.00001 0.00000 -0.00054 -0.00090 2.08993 A4 1.70306 0.00011 0.00000 -0.01054 -0.00984 1.69322 A5 2.07695 0.00002 0.00000 -0.00068 -0.00130 2.07565 A6 2.10514 -0.00005 0.00000 0.00263 0.00234 2.10747 A7 1.73510 -0.00002 0.00000 0.00218 0.00242 1.73752 A8 1.64184 -0.00007 0.00000 0.00585 0.00477 1.64662 A9 2.02400 0.00002 0.00000 -0.00071 0.00024 2.02424 A10 1.70306 0.00011 0.00000 -0.01054 -0.00984 1.69322 A11 2.07695 0.00002 0.00000 -0.00068 -0.00130 2.07565 A12 2.10514 -0.00005 0.00000 0.00263 0.00234 2.10747 A13 1.73510 -0.00002 0.00000 0.00218 0.00242 1.73752 A14 1.64184 -0.00007 0.00000 0.00585 0.00477 1.64662 A15 2.02400 0.00002 0.00000 -0.00071 0.00024 2.02424 A16 2.06874 0.00000 0.00000 -0.00007 0.00047 2.06922 A17 2.09083 0.00001 0.00000 -0.00054 -0.00090 2.08993 A18 2.09676 -0.00001 0.00000 0.00014 -0.00011 2.09665 A19 1.54598 -0.00003 0.00000 0.00150 0.00107 1.54705 A20 1.86817 -0.00004 0.00000 0.00066 0.00089 1.86906 A21 1.79939 0.00012 0.00000 -0.03033 -0.02650 1.77289 A22 2.21932 0.00002 0.00000 0.00183 0.00306 2.22238 A23 2.02210 0.00003 0.00000 0.01750 0.02066 2.04276 A24 1.90605 -0.00006 0.00000 -0.00456 -0.01068 1.89538 A25 1.86817 -0.00004 0.00000 0.00066 0.00089 1.86906 A26 1.54598 -0.00003 0.00000 0.00150 0.00107 1.54705 A27 1.79939 0.00012 0.00000 -0.03033 -0.02650 1.77289 A28 2.21932 0.00002 0.00000 0.00183 0.00306 2.22238 A29 1.90605 -0.00006 0.00000 -0.00456 -0.01068 1.89538 A30 2.02210 0.00003 0.00000 0.01750 0.02066 2.04276 A31 1.92332 -0.00001 0.00000 -0.00131 -0.00124 1.92208 A32 1.88615 -0.00003 0.00000 0.00054 0.00061 1.88676 A33 1.96887 0.00004 0.00000 0.00015 -0.00010 1.96877 A34 1.83806 0.00002 0.00000 0.00012 0.00008 1.83814 A35 1.93700 -0.00001 0.00000 -0.00057 -0.00034 1.93666 A36 1.90501 -0.00002 0.00000 0.00114 0.00106 1.90607 A37 1.96887 0.00004 0.00000 0.00015 -0.00010 1.96877 A38 1.92332 -0.00001 0.00000 -0.00131 -0.00124 1.92208 A39 1.88615 -0.00003 0.00000 0.00054 0.00061 1.88676 A40 1.93700 -0.00001 0.00000 -0.00057 -0.00034 1.93666 A41 1.90501 -0.00002 0.00000 0.00114 0.00106 1.90607 A42 1.83806 0.00002 0.00000 0.00012 0.00008 1.83814 A43 1.86457 -0.00022 0.00000 -0.01568 -0.03834 1.82623 A44 1.86457 -0.00022 0.00000 -0.01568 -0.03834 1.82623 A45 1.87735 0.00055 0.00000 -0.00262 -0.02138 1.85597 A46 1.91761 -0.00018 0.00000 0.00341 0.00752 1.92513 A47 1.91491 -0.00023 0.00000 -0.00671 -0.00159 1.91332 A48 1.91761 -0.00018 0.00000 0.00341 0.00752 1.92513 A49 1.91491 -0.00023 0.00000 -0.00671 -0.00159 1.91332 A50 1.92097 0.00028 0.00000 0.00888 0.00862 1.92958 D1 -1.14968 0.00003 0.00000 -0.00614 -0.00517 -1.15486 D2 -2.98599 -0.00002 0.00000 -0.00208 -0.00168 -2.98767 D3 0.58377 0.00000 0.00000 -0.00515 -0.00511 0.57866 D4 1.74458 0.00001 0.00000 -0.00835 -0.00772 1.73686 D5 -0.09173 -0.00003 0.00000 -0.00428 -0.00422 -0.09596 D6 -2.80516 -0.00001 0.00000 -0.00736 -0.00765 -2.81281 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89512 -0.00001 0.00000 -0.00209 -0.00242 2.89270 D9 -2.89512 0.00001 0.00000 0.00209 0.00242 -2.89270 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.04338 -0.00004 0.00000 0.00726 0.00744 -3.03594 D12 0.99474 -0.00004 0.00000 0.00461 0.00358 0.99832 D13 -1.01459 0.00000 0.00000 0.02302 0.02670 -0.98789 D14 -0.92829 0.00001 0.00000 0.00421 0.00401 -0.92428 D15 3.10984 0.00001 0.00000 0.00156 0.00015 3.10998 D16 1.10051 0.00004 0.00000 0.01997 0.02327 1.12378 D17 1.11684 0.00001 0.00000 0.00514 0.00575 1.12259 D18 -1.12822 0.00001 0.00000 0.00249 0.00188 -1.12633 D19 -3.13754 0.00004 0.00000 0.02091 0.02501 -3.11254 D20 -0.55308 -0.00001 0.00000 0.00475 0.00496 -0.54812 D21 -2.72868 -0.00003 0.00000 0.00639 0.00643 -2.72226 D22 1.55465 -0.00003 0.00000 0.00664 0.00665 1.56130 D23 1.21472 0.00007 0.00000 -0.00354 -0.00323 1.21149 D24 -0.96088 0.00005 0.00000 -0.00191 -0.00176 -0.96264 D25 -2.96073 0.00005 0.00000 -0.00165 -0.00155 -2.96228 D26 3.00431 0.00001 0.00000 0.00180 0.00201 3.00632 D27 0.82871 -0.00001 0.00000 0.00343 0.00348 0.83219 D28 -1.17114 -0.00001 0.00000 0.00369 0.00369 -1.16745 D29 1.14968 -0.00003 0.00000 0.00614 0.00517 1.15486 D30 -1.74458 -0.00001 0.00000 0.00835 0.00772 -1.73686 D31 2.98599 0.00002 0.00000 0.00208 0.00168 2.98767 D32 0.09173 0.00003 0.00000 0.00428 0.00422 0.09596 D33 -0.58377 0.00000 0.00000 0.00515 0.00511 -0.57866 D34 2.80516 0.00001 0.00000 0.00736 0.00765 2.81281 D35 -0.99474 0.00004 0.00000 -0.00461 -0.00358 -0.99832 D36 3.04338 0.00004 0.00000 -0.00726 -0.00744 3.03594 D37 1.01459 0.00000 0.00000 -0.02302 -0.02670 0.98789 D38 -3.10984 -0.00001 0.00000 -0.00156 -0.00015 -3.10998 D39 0.92829 -0.00001 0.00000 -0.00421 -0.00401 0.92428 D40 -1.10051 -0.00004 0.00000 -0.01997 -0.02327 -1.12378 D41 1.12822 -0.00001 0.00000 -0.00249 -0.00188 1.12633 D42 -1.11684 -0.00001 0.00000 -0.00514 -0.00575 -1.12259 D43 3.13754 -0.00004 0.00000 -0.02091 -0.02501 3.11254 D44 2.72868 0.00003 0.00000 -0.00639 -0.00643 2.72226 D45 -1.55465 0.00003 0.00000 -0.00664 -0.00665 -1.56130 D46 0.55308 0.00001 0.00000 -0.00475 -0.00496 0.54812 D47 0.96088 -0.00005 0.00000 0.00191 0.00176 0.96264 D48 2.96073 -0.00005 0.00000 0.00165 0.00155 2.96228 D49 -1.21472 -0.00007 0.00000 0.00354 0.00323 -1.21149 D50 -0.82871 0.00001 0.00000 -0.00343 -0.00348 -0.83219 D51 1.17114 0.00001 0.00000 -0.00369 -0.00369 1.16745 D52 -3.00431 -0.00001 0.00000 -0.00180 -0.00201 -3.00632 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.77185 -0.00007 0.00000 0.00341 0.00362 1.77546 D55 -1.93666 -0.00008 0.00000 0.03682 0.03485 -1.90182 D56 -1.77185 0.00007 0.00000 -0.00341 -0.00362 -1.77546 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.57468 -0.00001 0.00000 0.03341 0.03123 2.60591 D59 1.93666 0.00008 0.00000 -0.03682 -0.03485 1.90182 D60 -2.57468 0.00001 0.00000 -0.03341 -0.03123 -2.60591 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.04539 0.00007 0.00000 0.20525 0.20236 2.24775 D63 -2.58244 0.00010 0.00000 0.19642 0.19525 -2.38719 D64 0.06347 0.00009 0.00000 0.22096 0.21780 0.28128 D65 -2.04539 -0.00007 0.00000 -0.20525 -0.20236 -2.24775 D66 -0.06347 -0.00009 0.00000 -0.22096 -0.21780 -0.28128 D67 2.58244 -0.00010 0.00000 -0.19642 -0.19525 2.38719 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.16811 0.00002 0.00000 -0.00205 -0.00197 2.16613 D70 -2.09693 0.00002 0.00000 -0.00156 -0.00144 -2.09837 D71 -2.16811 -0.00002 0.00000 0.00205 0.00197 -2.16613 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.01815 0.00000 0.00000 0.00050 0.00053 2.01868 D74 2.09693 -0.00002 0.00000 0.00156 0.00144 2.09837 D75 -2.01815 0.00000 0.00000 -0.00050 -0.00053 -2.01868 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.10155 -0.00018 0.00000 -0.35424 -0.35280 -0.45436 D78 1.98535 -0.00018 0.00000 -0.34975 -0.35225 1.63310 D79 -2.18367 -0.00009 0.00000 -0.34085 -0.33772 -2.52139 D80 0.10155 0.00018 0.00000 0.35424 0.35280 0.45436 D81 -1.98535 0.00018 0.00000 0.34975 0.35225 -1.63310 D82 2.18367 0.00009 0.00000 0.34085 0.33772 2.52139 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.647579 0.001800 NO RMS Displacement 0.093401 0.001200 NO Predicted change in Energy=-4.725399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808590 -0.705458 1.534208 2 6 0 1.118173 -1.366320 0.360081 3 6 0 1.118172 1.366321 0.360083 4 6 0 0.808590 0.705456 1.534209 5 1 0 0.350629 -1.244695 2.359329 6 1 0 0.350628 1.244691 2.359331 7 6 0 -0.722513 -0.691597 -0.835164 8 1 0 -0.410480 -1.347614 -1.636685 9 6 0 -0.722513 0.691597 -0.835163 10 1 0 -0.410481 1.347616 -1.636683 11 1 0 0.980032 2.445395 0.310850 12 1 0 0.980034 -2.445395 0.310846 13 6 0 2.112928 0.779240 -0.620007 14 1 0 1.926641 1.172192 -1.628644 15 1 0 3.114194 1.140758 -0.348011 16 6 0 2.112929 -0.779238 -0.620008 17 1 0 1.926641 -1.172189 -1.628646 18 1 0 3.114195 -1.140755 -0.348013 19 8 0 -1.762541 -1.135911 -0.021542 20 8 0 -1.762542 1.135910 -0.021540 21 6 0 -2.596409 -0.000001 0.146877 22 1 0 -3.403190 -0.000001 -0.611116 23 1 0 -3.017135 -0.000002 1.154767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382445 0.000000 3 C 2.401390 2.732641 0.000000 4 C 1.410913 2.401390 1.382445 0.000000 5 H 1.086890 2.144973 3.376908 2.166481 0.000000 6 H 2.166481 3.376908 2.144973 1.086890 2.489386 7 C 2.821063 2.296081 3.008615 3.148009 3.415017 8 H 3.457319 2.514797 3.699905 3.969357 4.069153 9 C 3.148009 3.008615 2.296081 2.821063 3.886598 10 H 3.969357 3.699905 2.514797 3.457319 4.823637 11 H 3.384356 3.814535 1.088994 2.133867 4.267221 12 H 2.133867 1.088994 3.814535 3.384356 2.456443 13 C 2.923400 2.559988 1.514853 2.519403 4.009795 14 H 3.844378 3.324560 2.155538 3.386964 4.922305 15 H 3.502438 3.281911 2.129878 3.007999 4.545038 16 C 2.519403 1.514853 2.559988 2.923400 3.492679 17 H 3.386964 2.155538 3.324560 3.844378 4.288708 18 H 3.007999 2.129878 3.281911 3.502438 3.870117 19 O 3.035847 2.915003 3.834751 3.524444 3.185258 20 O 3.524444 3.834751 2.915003 3.035847 3.975086 21 C 3.743845 3.963636 3.963636 3.743845 3.889632 22 H 4.779035 4.822114 4.822114 4.779035 4.946106 23 H 3.908685 4.427090 4.427090 3.908685 3.787092 6 7 8 9 10 6 H 0.000000 7 C 3.886598 0.000000 8 H 4.823637 1.081738 0.000000 9 C 3.415017 1.383194 2.213184 0.000000 10 H 4.069153 2.213184 2.695229 1.081738 0.000000 11 H 2.456443 3.748696 4.484789 2.699595 2.632780 12 H 4.267221 2.699595 2.632780 3.748696 4.484789 13 C 3.492679 3.201465 3.453220 2.844943 2.779258 14 H 4.288708 3.334867 3.436804 2.806885 2.343710 15 H 3.870117 4.279622 4.502888 3.893506 3.758563 16 C 4.009795 2.844943 2.779258 3.201465 3.453220 17 H 4.922305 2.806885 2.343710 3.334867 3.436804 18 H 4.545038 3.893506 3.758563 4.279622 4.502888 19 O 3.975086 1.393218 2.116973 2.254645 3.256479 20 O 3.185258 2.254645 3.256479 1.393218 2.116973 21 C 3.889632 2.225802 3.126570 2.225802 3.126570 22 H 4.946106 2.777505 3.438628 2.777505 3.438628 23 H 3.787092 3.115031 4.050051 3.115031 4.050051 11 12 13 14 15 11 H 0.000000 12 H 4.890790 0.000000 13 C 2.219464 3.542345 0.000000 14 H 2.505743 4.212437 1.098391 0.000000 15 H 2.586663 4.224834 1.098732 1.746795 0.000000 16 C 3.542345 2.219464 1.558477 2.204570 2.182406 17 H 4.212437 2.505743 2.204570 2.344381 2.898280 18 H 4.224834 2.586663 2.182406 2.898280 2.281513 19 O 4.523046 3.057278 4.364084 4.638985 5.391879 20 O 3.057278 4.523046 3.937594 4.024198 4.887654 21 C 4.335641 4.335641 4.834582 4.998449 5.844420 22 H 5.103197 5.103197 5.570894 5.551261 6.621696 23 H 4.761251 4.761251 5.484030 5.793301 6.415051 16 17 18 19 20 16 C 0.000000 17 H 1.098391 0.000000 18 H 1.098732 1.746795 0.000000 19 O 3.937594 4.024198 4.887654 0.000000 20 O 4.364084 4.638985 5.391879 2.271821 0.000000 21 C 4.834582 4.998449 5.844420 1.419152 1.419152 22 H 5.570894 5.551261 6.621696 2.080774 2.080774 23 H 5.484030 5.793301 6.415051 2.061067 2.061067 21 22 23 21 C 0.000000 22 H 1.107000 0.000000 23 H 1.092178 1.807590 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820403 0.705457 1.463112 2 6 0 -1.105620 1.366320 0.282830 3 6 0 -1.105620 -1.366320 0.282830 4 6 0 -0.820403 -0.705457 1.463112 5 1 0 -0.379615 1.244693 2.297534 6 1 0 -0.379615 -1.244693 2.297535 7 6 0 0.759408 0.691597 -0.874066 8 1 0 0.464030 1.347615 -1.681872 9 6 0 0.759408 -0.691597 -0.874066 10 1 0 0.464030 -1.347615 -1.681872 11 1 0 -0.966491 -2.445395 0.236465 12 1 0 -0.966491 2.445395 0.236465 13 6 0 -2.079879 -0.779239 -0.717637 14 1 0 -1.872757 -1.172191 -1.722203 15 1 0 -3.086560 -1.140757 -0.466421 16 6 0 -2.079879 0.779239 -0.717637 17 1 0 -1.872757 1.172190 -1.722203 18 1 0 -3.086560 1.140757 -0.466422 19 8 0 1.782375 1.135911 -0.039093 20 8 0 1.782375 -1.135911 -0.039093 21 6 0 2.612579 0.000000 0.146546 22 1 0 3.434874 0.000000 -0.594589 23 1 0 3.012356 0.000000 1.162927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9664974 1.0001813 0.9274623 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8817624881 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\EndoafterfreezeB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000717 0.000000 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490245419 A.U. after 12 cycles NFock= 12 Conv=0.94D-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= 1.27D+02 6.39D+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= 2.56D+01 8.68D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-01 8.68D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-04 4.23D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.94D-07 1.31D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.66D-10 3.00D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.31D-13 9.42D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 4.81D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.53 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 0.000220423 -0.000018140 0.000271831 2 6 0.000013554 -0.000107432 -0.000198215 3 6 0.000013554 0.000107432 -0.000198214 4 6 0.000220423 0.000018140 0.000271831 5 1 -0.000030101 -0.000004820 -0.000015976 6 1 -0.000030101 0.000004820 -0.000015976 7 6 0.002034610 -0.001011275 -0.000329563 8 1 -0.000091151 -0.000078601 -0.000001664 9 6 0.002034609 0.001011277 -0.000329563 10 1 -0.000091150 0.000078600 -0.000001664 11 1 0.000071433 -0.000022284 -0.000099000 12 1 0.000071432 0.000022284 -0.000099000 13 6 -0.000119539 -0.000303082 0.000008043 14 1 -0.000003376 -0.000066232 0.000055509 15 1 -0.000047189 -0.000023839 0.000069291 16 6 -0.000119539 0.000303082 0.000008044 17 1 -0.000003376 0.000066232 0.000055509 18 1 -0.000047189 0.000023839 0.000069291 19 8 -0.003468405 -0.001368958 -0.001123828 20 8 -0.003468404 0.001368959 -0.001123826 21 6 0.000787899 -0.000000002 0.002173904 22 1 0.001530521 0.000000000 0.000051711 23 1 0.000521061 0.000000000 0.000501526 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468405 RMS 0.000849064 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001906783 RMS 0.000391784 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.03054 0.00068 0.00350 0.00479 0.00603 Eigenvalues --- 0.01313 0.01322 0.01420 0.01622 0.01942 Eigenvalues --- 0.02142 0.02361 0.02569 0.02982 0.03014 Eigenvalues --- 0.03522 0.04051 0.04229 0.04477 0.04649 Eigenvalues --- 0.04999 0.05293 0.05382 0.05466 0.07169 Eigenvalues --- 0.07380 0.08154 0.08379 0.08404 0.09055 Eigenvalues --- 0.09966 0.10473 0.10617 0.11394 0.11827 Eigenvalues --- 0.11909 0.13501 0.14315 0.18254 0.19784 Eigenvalues --- 0.24618 0.25563 0.26605 0.27709 0.28139 Eigenvalues --- 0.31035 0.31974 0.32374 0.32482 0.33158 Eigenvalues --- 0.33299 0.33804 0.34987 0.35378 0.35385 Eigenvalues --- 0.35852 0.36024 0.36981 0.36991 0.40472 Eigenvalues --- 0.42629 0.43607 0.44433 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56724 0.56724 0.17403 -0.17403 -0.15799 D67 D33 D3 D46 D20 1 0.15799 0.12129 -0.12129 -0.11546 0.11546 RFO step: Lambda0=2.926745398D-06 Lambda=-5.01545958D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02247296 RMS(Int)= 0.00065605 Iteration 2 RMS(Cart)= 0.00079755 RMS(Int)= 0.00022799 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00022799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61244 0.00029 0.00000 0.00042 0.00039 2.61283 R2 2.66624 0.00027 0.00000 0.00093 0.00086 2.66710 R3 2.05392 0.00000 0.00000 0.00021 0.00021 2.05413 R4 4.33896 0.00003 0.00000 0.00694 0.00692 4.34588 R5 2.05790 -0.00003 0.00000 -0.00012 -0.00012 2.05778 R6 2.86266 -0.00013 0.00000 -0.00051 -0.00046 2.86220 R7 2.61244 0.00029 0.00000 0.00042 0.00039 2.61283 R8 4.33896 0.00003 0.00000 0.00694 0.00692 4.34588 R9 2.05790 -0.00003 0.00000 -0.00012 -0.00012 2.05778 R10 2.86266 -0.00013 0.00000 -0.00051 -0.00046 2.86220 R11 2.05392 0.00000 0.00000 0.00021 0.00021 2.05413 R12 2.04419 0.00002 0.00000 -0.00039 -0.00039 2.04380 R13 2.61386 0.00150 0.00000 0.00121 0.00118 2.61504 R14 2.63280 0.00191 0.00000 0.00143 0.00144 2.63424 R15 2.04419 0.00002 0.00000 -0.00039 -0.00039 2.04380 R16 2.63280 0.00191 0.00000 0.00143 0.00144 2.63424 R17 2.07566 -0.00007 0.00000 -0.00016 -0.00016 2.07550 R18 2.07630 -0.00003 0.00000 -0.00003 -0.00003 2.07627 R19 2.94510 -0.00022 0.00000 -0.00164 -0.00150 2.94359 R20 2.07566 -0.00007 0.00000 -0.00016 -0.00016 2.07550 R21 2.07630 -0.00003 0.00000 -0.00003 -0.00003 2.07627 R22 2.68181 -0.00018 0.00000 0.00090 0.00087 2.68268 R23 2.68181 -0.00018 0.00000 0.00090 0.00087 2.68268 R24 2.09193 -0.00115 0.00000 -0.00371 -0.00371 2.08821 R25 2.06392 0.00026 0.00000 0.00145 0.00145 2.06536 A1 2.06922 0.00000 0.00000 -0.00019 -0.00015 2.06907 A2 2.09665 -0.00001 0.00000 0.00001 -0.00001 2.09664 A3 2.08993 0.00001 0.00000 0.00012 0.00010 2.09003 A4 1.69322 0.00023 0.00000 0.00359 0.00364 1.69686 A5 2.07565 0.00010 0.00000 0.00125 0.00120 2.07685 A6 2.10747 -0.00019 0.00000 -0.00106 -0.00108 2.10639 A7 1.73752 -0.00007 0.00000 -0.00091 -0.00090 1.73663 A8 1.64662 -0.00010 0.00000 -0.00189 -0.00197 1.64465 A9 2.02424 0.00007 0.00000 -0.00059 -0.00052 2.02372 A10 1.69322 0.00023 0.00000 0.00359 0.00364 1.69686 A11 2.07565 0.00010 0.00000 0.00125 0.00120 2.07685 A12 2.10747 -0.00019 0.00000 -0.00106 -0.00108 2.10639 A13 1.73752 -0.00007 0.00000 -0.00091 -0.00090 1.73663 A14 1.64662 -0.00010 0.00000 -0.00189 -0.00197 1.64465 A15 2.02424 0.00007 0.00000 -0.00059 -0.00052 2.02372 A16 2.06922 0.00000 0.00000 -0.00019 -0.00015 2.06907 A17 2.08993 0.00001 0.00000 0.00012 0.00010 2.09003 A18 2.09665 -0.00001 0.00000 0.00001 -0.00001 2.09664 A19 1.54705 0.00011 0.00000 -0.00074 -0.00077 1.54628 A20 1.86906 -0.00012 0.00000 -0.00058 -0.00057 1.86849 A21 1.77289 0.00043 0.00000 0.00716 0.00741 1.78030 A22 2.22238 -0.00007 0.00000 -0.00089 -0.00079 2.22159 A23 2.04276 -0.00001 0.00000 -0.00660 -0.00637 2.03639 A24 1.89538 -0.00012 0.00000 0.00439 0.00397 1.89934 A25 1.86906 -0.00012 0.00000 -0.00058 -0.00057 1.86849 A26 1.54705 0.00011 0.00000 -0.00074 -0.00077 1.54628 A27 1.77289 0.00043 0.00000 0.00716 0.00741 1.78030 A28 2.22238 -0.00007 0.00000 -0.00089 -0.00079 2.22159 A29 1.89538 -0.00012 0.00000 0.00439 0.00397 1.89934 A30 2.04276 -0.00001 0.00000 -0.00660 -0.00637 2.03639 A31 1.92208 -0.00002 0.00000 0.00046 0.00047 1.92255 A32 1.88676 -0.00009 0.00000 -0.00082 -0.00082 1.88595 A33 1.96877 0.00017 0.00000 0.00048 0.00046 1.96922 A34 1.83814 0.00006 0.00000 0.00016 0.00016 1.83830 A35 1.93666 -0.00006 0.00000 -0.00006 -0.00005 1.93661 A36 1.90607 -0.00006 0.00000 -0.00027 -0.00027 1.90580 A37 1.96877 0.00017 0.00000 0.00048 0.00046 1.96922 A38 1.92208 -0.00002 0.00000 0.00046 0.00047 1.92255 A39 1.88676 -0.00009 0.00000 -0.00082 -0.00082 1.88595 A40 1.93666 -0.00006 0.00000 -0.00006 -0.00005 1.93661 A41 1.90607 -0.00006 0.00000 -0.00027 -0.00027 1.90580 A42 1.83814 0.00006 0.00000 0.00016 0.00016 1.83830 A43 1.82623 -0.00031 0.00000 0.01360 0.01204 1.83828 A44 1.82623 -0.00031 0.00000 0.01360 0.01204 1.83828 A45 1.85597 0.00151 0.00000 0.01404 0.01281 1.86878 A46 1.92513 -0.00110 0.00000 -0.00711 -0.00683 1.91830 A47 1.91332 -0.00008 0.00000 -0.00142 -0.00109 1.91223 A48 1.92513 -0.00110 0.00000 -0.00711 -0.00683 1.91830 A49 1.91332 -0.00008 0.00000 -0.00142 -0.00109 1.91223 A50 1.92958 0.00086 0.00000 0.00335 0.00332 1.93290 D1 -1.15486 0.00001 0.00000 0.00156 0.00163 -1.15323 D2 -2.98767 -0.00007 0.00000 0.00012 0.00014 -2.98753 D3 0.57866 -0.00001 0.00000 0.00132 0.00132 0.57998 D4 1.73686 0.00001 0.00000 0.00135 0.00139 1.73826 D5 -0.09596 -0.00006 0.00000 -0.00010 -0.00009 -0.09605 D6 -2.81281 -0.00001 0.00000 0.00111 0.00109 -2.81172 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89270 0.00000 0.00000 -0.00023 -0.00025 2.89245 D9 -2.89270 0.00000 0.00000 0.00023 0.00025 -2.89245 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.03594 -0.00012 0.00000 -0.00254 -0.00252 -3.03847 D12 0.99832 -0.00006 0.00000 -0.00119 -0.00126 0.99706 D13 -0.98789 -0.00008 0.00000 -0.00889 -0.00863 -0.99652 D14 -0.92428 0.00002 0.00000 -0.00050 -0.00051 -0.92478 D15 3.10998 0.00008 0.00000 0.00086 0.00075 3.11074 D16 1.12378 0.00007 0.00000 -0.00685 -0.00662 1.11716 D17 1.12259 0.00006 0.00000 -0.00169 -0.00164 1.12095 D18 -1.12633 0.00012 0.00000 -0.00034 -0.00038 -1.12671 D19 -3.11254 0.00010 0.00000 -0.00804 -0.00775 -3.12029 D20 -0.54812 -0.00003 0.00000 -0.00142 -0.00141 -0.54953 D21 -2.72226 -0.00006 0.00000 -0.00204 -0.00204 -2.72429 D22 1.56130 -0.00006 0.00000 -0.00202 -0.00202 1.55927 D23 1.21149 0.00014 0.00000 0.00143 0.00146 1.21295 D24 -0.96264 0.00010 0.00000 0.00081 0.00083 -0.96181 D25 -2.96228 0.00010 0.00000 0.00083 0.00084 -2.96143 D26 3.00632 0.00001 0.00000 -0.00068 -0.00066 3.00565 D27 0.83219 -0.00002 0.00000 -0.00130 -0.00130 0.83089 D28 -1.16745 -0.00002 0.00000 -0.00128 -0.00128 -1.16873 D29 1.15486 -0.00001 0.00000 -0.00156 -0.00163 1.15323 D30 -1.73686 -0.00001 0.00000 -0.00135 -0.00139 -1.73826 D31 2.98767 0.00007 0.00000 -0.00012 -0.00014 2.98753 D32 0.09596 0.00006 0.00000 0.00010 0.00009 0.09605 D33 -0.57866 0.00001 0.00000 -0.00132 -0.00132 -0.57998 D34 2.81281 0.00001 0.00000 -0.00111 -0.00109 2.81172 D35 -0.99832 0.00006 0.00000 0.00119 0.00126 -0.99706 D36 3.03594 0.00012 0.00000 0.00254 0.00252 3.03847 D37 0.98789 0.00008 0.00000 0.00889 0.00863 0.99652 D38 -3.10998 -0.00008 0.00000 -0.00086 -0.00075 -3.11074 D39 0.92428 -0.00002 0.00000 0.00050 0.00051 0.92478 D40 -1.12378 -0.00007 0.00000 0.00685 0.00662 -1.11716 D41 1.12633 -0.00012 0.00000 0.00034 0.00038 1.12671 D42 -1.12259 -0.00006 0.00000 0.00169 0.00164 -1.12095 D43 3.11254 -0.00010 0.00000 0.00804 0.00775 3.12029 D44 2.72226 0.00006 0.00000 0.00204 0.00204 2.72429 D45 -1.56130 0.00006 0.00000 0.00202 0.00202 -1.55927 D46 0.54812 0.00003 0.00000 0.00142 0.00141 0.54953 D47 0.96264 -0.00010 0.00000 -0.00081 -0.00083 0.96181 D48 2.96228 -0.00010 0.00000 -0.00083 -0.00084 2.96143 D49 -1.21149 -0.00014 0.00000 -0.00143 -0.00146 -1.21295 D50 -0.83219 0.00002 0.00000 0.00130 0.00130 -0.83089 D51 1.16745 0.00002 0.00000 0.00128 0.00128 1.16873 D52 -3.00632 -0.00001 0.00000 0.00068 0.00066 -3.00565 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.77546 0.00002 0.00000 -0.00190 -0.00189 1.77357 D55 -1.90182 -0.00039 0.00000 -0.00986 -0.00998 -1.91180 D56 -1.77546 -0.00002 0.00000 0.00190 0.00189 -1.77357 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.60591 -0.00041 0.00000 -0.00796 -0.00809 2.59782 D59 1.90182 0.00039 0.00000 0.00986 0.00998 1.91180 D60 -2.60591 0.00041 0.00000 0.00796 0.00809 -2.59782 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.24775 -0.00085 0.00000 -0.05037 -0.05049 2.19726 D63 -2.38719 -0.00049 0.00000 -0.04905 -0.04908 -2.43627 D64 0.28128 -0.00087 0.00000 -0.05454 -0.05469 0.22658 D65 -2.24775 0.00085 0.00000 0.05037 0.05049 -2.19726 D66 -0.28128 0.00087 0.00000 0.05454 0.05469 -0.22658 D67 2.38719 0.00049 0.00000 0.04905 0.04908 2.43627 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.16613 0.00005 0.00000 0.00092 0.00092 2.16706 D70 -2.09837 0.00005 0.00000 0.00092 0.00093 -2.09744 D71 -2.16613 -0.00005 0.00000 -0.00092 -0.00092 -2.16706 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 D74 2.09837 -0.00005 0.00000 -0.00092 -0.00093 2.09744 D75 -2.01868 0.00000 0.00000 0.00000 0.00000 -2.01868 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.45436 0.00096 0.00000 0.08834 0.08846 -0.36589 D78 1.63310 -0.00006 0.00000 0.08423 0.08406 1.71716 D79 -2.52139 0.00025 0.00000 0.08285 0.08305 -2.43834 D80 0.45436 -0.00096 0.00000 -0.08834 -0.08846 0.36589 D81 -1.63310 0.00006 0.00000 -0.08423 -0.08406 -1.71716 D82 2.52139 -0.00025 0.00000 -0.08285 -0.08305 2.43834 Item Value Threshold Converged? Maximum Force 0.001907 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.147828 0.001800 NO RMS Displacement 0.022406 0.001200 NO Predicted change in Energy=-2.646352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796529 -0.705685 1.531885 2 6 0 1.112776 -1.366464 0.359246 3 6 0 1.112775 1.366465 0.359248 4 6 0 0.796529 0.705684 1.531886 5 1 0 0.333713 -1.245071 2.354340 6 1 0 0.333712 1.245068 2.354342 7 6 0 -0.719476 -0.691910 -0.855926 8 1 0 -0.398048 -1.347118 -1.654110 9 6 0 -0.719477 0.691910 -0.855925 10 1 0 -0.398049 1.347120 -1.654108 11 1 0 0.975269 2.445452 0.307810 12 1 0 0.975270 -2.445452 0.307806 13 6 0 2.114322 0.778842 -0.613199 14 1 0 1.936361 1.171715 -1.623277 15 1 0 3.113394 1.140070 -0.332939 16 6 0 2.114323 -0.778839 -0.613200 17 1 0 1.936362 -1.171711 -1.623279 18 1 0 3.113395 -1.140067 -0.332940 19 8 0 -1.774468 -1.141706 -0.063550 20 8 0 -1.774469 1.141705 -0.063549 21 6 0 -2.587358 -0.000001 0.162325 22 1 0 -3.439906 -0.000001 -0.540713 23 1 0 -2.938908 -0.000002 1.197186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382650 0.000000 3 C 2.401852 2.732929 0.000000 4 C 1.411369 2.401852 1.382650 0.000000 5 H 1.087000 2.145245 3.377492 2.167043 0.000000 6 H 2.167043 3.377492 2.145245 1.087000 2.490139 7 C 2.828445 2.299743 3.011760 3.154867 3.423595 8 H 3.462515 2.517254 3.701314 3.973861 4.075973 9 C 3.154867 3.011760 2.299743 2.828445 3.894472 10 H 3.973861 3.701314 2.517254 3.462515 4.829346 11 H 3.385259 3.814743 1.088930 2.134737 4.268471 12 H 2.134737 1.088930 3.814743 3.385259 2.457806 13 C 2.922633 2.559508 1.514612 2.518595 4.009125 14 H 3.844333 3.324311 2.155604 3.386954 4.922477 15 H 3.500320 3.280900 2.129050 3.005682 4.542796 16 C 2.518595 1.514612 2.559508 2.922633 3.492025 17 H 3.386954 2.155604 3.324311 3.844333 4.288977 18 H 3.005682 2.129050 3.280900 3.500320 3.867704 19 O 3.057050 2.926680 3.847838 3.545179 3.209565 20 O 3.545179 3.847838 2.926680 3.057050 3.998414 21 C 3.718115 3.949303 3.949303 3.718115 3.858469 22 H 4.768756 4.837775 4.837775 4.768756 4.916476 23 H 3.816216 4.357236 4.357236 3.816216 3.687716 6 7 8 9 10 6 H 0.000000 7 C 3.894472 0.000000 8 H 4.829346 1.081532 0.000000 9 C 3.423595 1.383820 2.213154 0.000000 10 H 4.075973 2.213154 2.694237 1.081532 0.000000 11 H 2.457806 3.750931 4.485389 2.702101 2.634664 12 H 4.268471 2.702101 2.634664 3.750931 4.485389 13 C 3.492025 3.201943 3.451840 2.845503 2.778208 14 H 4.288977 3.333976 3.434375 2.805800 2.341194 15 H 3.867704 4.280252 4.501313 3.894260 3.757471 16 C 4.009125 2.845503 2.778208 3.201943 3.451840 17 H 4.922477 2.805800 2.341194 3.333976 3.434375 18 H 4.542796 3.894260 3.757471 4.280252 4.501313 19 O 3.998414 1.393982 2.113435 2.258986 3.258628 20 O 3.209565 2.258986 3.258628 1.393982 2.113435 21 C 3.858469 2.237086 3.147576 2.237086 3.147576 22 H 4.916476 2.824684 3.508173 2.824684 3.508174 23 H 3.687716 3.101594 4.049763 3.101594 4.049763 11 12 13 14 15 11 H 0.000000 12 H 4.890904 0.000000 13 C 2.218849 3.541435 0.000000 14 H 2.505036 4.211493 1.098307 0.000000 15 H 2.585762 4.223517 1.098716 1.746821 0.000000 16 C 3.541435 2.218849 1.557681 2.203767 2.181491 17 H 4.211493 2.505036 2.203767 2.343426 2.897363 18 H 4.223517 2.585762 2.181491 2.897363 2.280137 19 O 4.535049 3.065734 4.371878 4.642728 5.400951 20 O 3.065734 4.535049 3.944171 4.025409 4.895282 21 C 4.323623 4.323623 4.828440 5.002532 5.834691 22 H 5.118008 5.118008 5.609038 5.607951 6.654974 23 H 4.700214 4.700214 5.423950 5.752928 6.345976 16 17 18 19 20 16 C 0.000000 17 H 1.098307 0.000000 18 H 1.098716 1.746821 0.000000 19 O 3.944171 4.025409 4.895282 0.000000 20 O 4.371877 4.642728 5.400951 2.283411 0.000000 21 C 4.828440 5.002532 5.834691 1.419612 1.419612 22 H 5.609038 5.607951 6.654974 2.074815 2.074815 23 H 5.423950 5.752928 6.345976 2.061277 2.061277 21 22 23 21 C 0.000000 22 H 1.105034 0.000000 23 H 1.092944 1.808671 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818543 0.705685 1.465401 2 6 0 -1.104824 1.366464 0.285089 3 6 0 -1.104824 -1.366464 0.285089 4 6 0 -0.818543 -0.705685 1.465401 5 1 0 -0.376822 1.245070 2.299376 6 1 0 -0.376822 -1.245070 2.299376 7 6 0 0.757780 0.691910 -0.883028 8 1 0 0.456783 1.347119 -1.689138 9 6 0 0.757780 -0.691910 -0.883028 10 1 0 0.456783 -1.347119 -1.689138 11 1 0 -0.966053 -2.445452 0.237169 12 1 0 -0.966053 2.445452 0.237169 13 6 0 -2.081282 -0.778841 -0.712548 14 1 0 -1.877655 -1.171713 -1.717767 15 1 0 -3.087167 -1.140068 -0.457821 16 6 0 -2.081282 0.778841 -0.712548 17 1 0 -1.877655 1.171713 -1.717767 18 1 0 -3.087167 1.140068 -0.457821 19 8 0 1.792251 1.141706 -0.064042 20 8 0 1.792251 -1.141706 -0.064042 21 6 0 2.599124 0.000000 0.182461 22 1 0 3.469300 0.000000 -0.498637 23 1 0 2.924206 0.000000 1.225939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9581119 0.9988459 0.9267251 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3043059683 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\EndoafterfreezeB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 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=164758057. 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) = -500.490543786 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.51D+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= 2.59D+01 8.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-01 8.85D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.79D-04 4.44D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.37D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.05D-10 2.90D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.64D-13 9.92D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.21D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.58 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 0.000014157 -0.000001681 0.000027249 2 6 -0.000006452 0.000003191 -0.000023017 3 6 -0.000006452 -0.000003190 -0.000023017 4 6 0.000014158 0.000001681 0.000027249 5 1 -0.000000167 -0.000000186 0.000000508 6 1 -0.000000167 0.000000186 0.000000508 7 6 0.000294450 -0.000071023 0.000128799 8 1 -0.000011548 -0.000016624 0.000009520 9 6 0.000294450 0.000071023 0.000128798 10 1 -0.000011548 0.000016624 0.000009520 11 1 0.000004141 -0.000000783 -0.000007081 12 1 0.000004141 0.000000783 -0.000007081 13 6 -0.000004907 -0.000017211 -0.000000937 14 1 0.000000248 -0.000003508 0.000001841 15 1 -0.000001424 -0.000003036 0.000002033 16 6 -0.000004907 0.000017211 -0.000000937 17 1 0.000000249 0.000003508 0.000001841 18 1 -0.000001424 0.000003036 0.000002033 19 8 -0.000327582 -0.000137252 -0.000509027 20 8 -0.000327581 0.000137253 -0.000509027 21 6 -0.000017830 -0.000000001 0.000560081 22 1 0.000048853 0.000000000 0.000093011 23 1 0.000047141 0.000000000 0.000087130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560081 RMS 0.000138676 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000256018 RMS 0.000053310 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03050 0.00064 0.00341 0.00347 0.00466 Eigenvalues --- 0.01312 0.01321 0.01419 0.01621 0.01930 Eigenvalues --- 0.02135 0.02347 0.02545 0.02928 0.02996 Eigenvalues --- 0.03516 0.04052 0.04220 0.04455 0.04634 Eigenvalues --- 0.04977 0.05234 0.05370 0.05410 0.07166 Eigenvalues --- 0.07387 0.08137 0.08397 0.08406 0.09061 Eigenvalues --- 0.09950 0.10481 0.10652 0.11550 0.11818 Eigenvalues --- 0.11900 0.13375 0.14289 0.18216 0.19581 Eigenvalues --- 0.24577 0.25591 0.26759 0.27884 0.28252 Eigenvalues --- 0.31281 0.31978 0.32378 0.32714 0.33173 Eigenvalues --- 0.33266 0.33713 0.34839 0.35392 0.35397 Eigenvalues --- 0.35824 0.35993 0.37055 0.37056 0.40408 Eigenvalues --- 0.42573 0.43434 0.44352 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56873 0.56873 0.17341 -0.17341 -0.15453 D67 D33 D3 D20 D46 1 0.15453 0.12065 -0.12065 0.11487 -0.11487 RFO step: Lambda0=8.964778286D-08 Lambda=-7.17801676D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01367041 RMS(Int)= 0.00023587 Iteration 2 RMS(Cart)= 0.00028068 RMS(Int)= 0.00007004 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61283 0.00003 0.00000 0.00019 0.00018 2.61301 R2 2.66710 0.00002 0.00000 0.00011 0.00009 2.66719 R3 2.05413 0.00000 0.00000 0.00011 0.00011 2.05425 R4 4.34588 -0.00001 0.00000 0.00183 0.00182 4.34771 R5 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R6 2.86220 0.00000 0.00000 0.00001 0.00002 2.86223 R7 2.61283 0.00003 0.00000 0.00019 0.00018 2.61301 R8 4.34588 -0.00001 0.00000 0.00183 0.00182 4.34771 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R10 2.86220 0.00000 0.00000 0.00001 0.00002 2.86223 R11 2.05413 0.00000 0.00000 0.00011 0.00011 2.05425 R12 2.04380 0.00000 0.00000 -0.00018 -0.00018 2.04361 R13 2.61504 0.00009 0.00000 -0.00064 -0.00065 2.61439 R14 2.63424 0.00015 0.00000 -0.00171 -0.00171 2.63254 R15 2.04380 0.00000 0.00000 -0.00018 -0.00018 2.04361 R16 2.63424 0.00015 0.00000 -0.00171 -0.00171 2.63254 R17 2.07550 0.00000 0.00000 0.00002 0.00002 2.07552 R18 2.07627 0.00000 0.00000 0.00001 0.00001 2.07628 R19 2.94359 -0.00001 0.00000 -0.00006 -0.00002 2.94357 R20 2.07550 0.00000 0.00000 0.00002 0.00002 2.07552 R21 2.07627 0.00000 0.00000 0.00001 0.00001 2.07628 R22 2.68268 0.00011 0.00000 0.00138 0.00137 2.68405 R23 2.68268 0.00011 0.00000 0.00138 0.00137 2.68405 R24 2.08821 -0.00010 0.00000 -0.00070 -0.00070 2.08751 R25 2.06536 0.00007 0.00000 0.00090 0.00090 2.06626 A1 2.06907 0.00000 0.00000 -0.00012 -0.00011 2.06896 A2 2.09664 0.00000 0.00000 0.00004 0.00003 2.09667 A3 2.09003 0.00000 0.00000 0.00018 0.00017 2.09020 A4 1.69686 0.00001 0.00000 0.00120 0.00122 1.69808 A5 2.07685 0.00001 0.00000 0.00008 0.00007 2.07691 A6 2.10639 -0.00001 0.00000 -0.00023 -0.00024 2.10615 A7 1.73663 0.00000 0.00000 -0.00028 -0.00028 1.73635 A8 1.64465 -0.00001 0.00000 -0.00049 -0.00051 1.64414 A9 2.02372 0.00001 0.00000 -0.00005 -0.00003 2.02369 A10 1.69686 0.00001 0.00000 0.00120 0.00122 1.69808 A11 2.07685 0.00001 0.00000 0.00008 0.00007 2.07691 A12 2.10639 -0.00001 0.00000 -0.00023 -0.00024 2.10615 A13 1.73663 0.00000 0.00000 -0.00028 -0.00028 1.73635 A14 1.64465 -0.00001 0.00000 -0.00049 -0.00051 1.64414 A15 2.02372 0.00001 0.00000 -0.00005 -0.00003 2.02369 A16 2.06907 0.00000 0.00000 -0.00012 -0.00011 2.06896 A17 2.09003 0.00000 0.00000 0.00018 0.00017 2.09020 A18 2.09664 0.00000 0.00000 0.00004 0.00003 2.09667 A19 1.54628 0.00001 0.00000 -0.00013 -0.00013 1.54614 A20 1.86849 0.00000 0.00000 -0.00008 -0.00008 1.86841 A21 1.78030 0.00005 0.00000 0.00331 0.00339 1.78369 A22 2.22159 -0.00001 0.00000 -0.00058 -0.00056 2.22103 A23 2.03639 0.00000 0.00000 -0.00295 -0.00289 2.03350 A24 1.89934 -0.00002 0.00000 0.00187 0.00174 1.90109 A25 1.86849 0.00000 0.00000 -0.00008 -0.00008 1.86841 A26 1.54628 0.00001 0.00000 -0.00013 -0.00013 1.54614 A27 1.78030 0.00005 0.00000 0.00331 0.00339 1.78369 A28 2.22159 -0.00001 0.00000 -0.00058 -0.00056 2.22103 A29 1.89934 -0.00002 0.00000 0.00187 0.00174 1.90109 A30 2.03639 0.00000 0.00000 -0.00295 -0.00289 2.03350 A31 1.92255 0.00000 0.00000 0.00014 0.00014 1.92269 A32 1.88595 0.00000 0.00000 0.00003 0.00003 1.88598 A33 1.96922 0.00001 0.00000 -0.00004 -0.00004 1.96918 A34 1.83830 0.00000 0.00000 -0.00004 -0.00004 1.83826 A35 1.93661 0.00000 0.00000 0.00004 0.00004 1.93665 A36 1.90580 0.00000 0.00000 -0.00014 -0.00014 1.90566 A37 1.96922 0.00001 0.00000 -0.00004 -0.00004 1.96918 A38 1.92255 0.00000 0.00000 0.00014 0.00014 1.92269 A39 1.88595 0.00000 0.00000 0.00003 0.00003 1.88598 A40 1.93661 0.00000 0.00000 0.00004 0.00004 1.93665 A41 1.90580 0.00000 0.00000 -0.00014 -0.00014 1.90566 A42 1.83830 0.00000 0.00000 -0.00004 -0.00004 1.83826 A43 1.83828 0.00010 0.00000 0.00758 0.00711 1.84539 A44 1.83828 0.00010 0.00000 0.00758 0.00711 1.84539 A45 1.86878 -0.00005 0.00000 0.00336 0.00297 1.87176 A46 1.91830 -0.00007 0.00000 -0.00025 -0.00015 1.91815 A47 1.91223 0.00009 0.00000 -0.00020 -0.00011 1.91212 A48 1.91830 -0.00007 0.00000 -0.00025 -0.00015 1.91815 A49 1.91223 0.00009 0.00000 -0.00020 -0.00011 1.91212 A50 1.93290 0.00002 0.00000 -0.00227 -0.00227 1.93063 D1 -1.15323 0.00000 0.00000 0.00064 0.00066 -1.15257 D2 -2.98753 0.00000 0.00000 0.00022 0.00022 -2.98731 D3 0.57998 0.00000 0.00000 0.00076 0.00076 0.58074 D4 1.73826 0.00000 0.00000 0.00109 0.00111 1.73936 D5 -0.09605 0.00000 0.00000 0.00067 0.00067 -0.09538 D6 -2.81172 0.00000 0.00000 0.00122 0.00121 -2.81051 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89245 0.00000 0.00000 0.00043 0.00043 2.89288 D9 -2.89245 0.00000 0.00000 -0.00043 -0.00043 -2.89288 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.03847 -0.00001 0.00000 -0.00106 -0.00106 -3.03953 D12 0.99706 0.00000 0.00000 -0.00038 -0.00040 0.99666 D13 -0.99652 0.00000 0.00000 -0.00385 -0.00378 -1.00030 D14 -0.92478 0.00000 0.00000 -0.00072 -0.00072 -0.92551 D15 3.11074 0.00001 0.00000 -0.00003 -0.00006 3.11068 D16 1.11716 0.00001 0.00000 -0.00351 -0.00344 1.11372 D17 1.12095 0.00000 0.00000 -0.00093 -0.00092 1.12003 D18 -1.12671 0.00001 0.00000 -0.00024 -0.00026 -1.12697 D19 -3.12029 0.00001 0.00000 -0.00372 -0.00363 -3.12392 D20 -0.54953 0.00000 0.00000 -0.00074 -0.00074 -0.55027 D21 -2.72429 0.00000 0.00000 -0.00087 -0.00087 -2.72516 D22 1.55927 -0.00001 0.00000 -0.00092 -0.00092 1.55836 D23 1.21295 0.00001 0.00000 0.00033 0.00034 1.21329 D24 -0.96181 0.00000 0.00000 0.00020 0.00020 -0.96161 D25 -2.96143 0.00000 0.00000 0.00016 0.00016 -2.96127 D26 3.00565 0.00000 0.00000 -0.00025 -0.00024 3.00541 D27 0.83089 0.00000 0.00000 -0.00038 -0.00038 0.83051 D28 -1.16873 0.00000 0.00000 -0.00042 -0.00042 -1.16915 D29 1.15323 0.00000 0.00000 -0.00064 -0.00066 1.15257 D30 -1.73826 0.00000 0.00000 -0.00109 -0.00111 -1.73936 D31 2.98753 0.00000 0.00000 -0.00022 -0.00022 2.98731 D32 0.09605 0.00000 0.00000 -0.00067 -0.00067 0.09538 D33 -0.57998 0.00000 0.00000 -0.00076 -0.00076 -0.58074 D34 2.81172 0.00000 0.00000 -0.00122 -0.00121 2.81051 D35 -0.99706 0.00000 0.00000 0.00038 0.00040 -0.99666 D36 3.03847 0.00001 0.00000 0.00106 0.00106 3.03953 D37 0.99652 0.00000 0.00000 0.00385 0.00378 1.00030 D38 -3.11074 -0.00001 0.00000 0.00003 0.00006 -3.11068 D39 0.92478 0.00000 0.00000 0.00072 0.00072 0.92551 D40 -1.11716 -0.00001 0.00000 0.00351 0.00344 -1.11372 D41 1.12671 -0.00001 0.00000 0.00024 0.00025 1.12697 D42 -1.12095 0.00000 0.00000 0.00093 0.00092 -1.12003 D43 3.12029 -0.00001 0.00000 0.00372 0.00363 3.12392 D44 2.72429 0.00000 0.00000 0.00087 0.00087 2.72516 D45 -1.55927 0.00001 0.00000 0.00092 0.00092 -1.55836 D46 0.54953 0.00000 0.00000 0.00074 0.00074 0.55027 D47 0.96181 0.00000 0.00000 -0.00020 -0.00020 0.96161 D48 2.96143 0.00000 0.00000 -0.00016 -0.00016 2.96127 D49 -1.21295 -0.00001 0.00000 -0.00033 -0.00034 -1.21329 D50 -0.83089 0.00000 0.00000 0.00038 0.00038 -0.83051 D51 1.16873 0.00000 0.00000 0.00042 0.00042 1.16915 D52 -3.00565 0.00000 0.00000 0.00025 0.00024 -3.00541 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.77357 0.00001 0.00000 -0.00051 -0.00051 1.77306 D55 -1.91180 -0.00005 0.00000 -0.00459 -0.00464 -1.91643 D56 -1.77357 -0.00001 0.00000 0.00051 0.00051 -1.77306 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.59782 -0.00006 0.00000 -0.00408 -0.00413 2.59369 D59 1.91180 0.00005 0.00000 0.00459 0.00464 1.91643 D60 -2.59782 0.00006 0.00000 0.00408 0.00413 -2.59369 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.19726 -0.00014 0.00000 -0.02829 -0.02836 2.16890 D63 -2.43627 -0.00009 0.00000 -0.02746 -0.02749 -2.46376 D64 0.22658 -0.00015 0.00000 -0.03042 -0.03049 0.19609 D65 -2.19726 0.00014 0.00000 0.02829 0.02836 -2.16890 D66 -0.22658 0.00015 0.00000 0.03042 0.03049 -0.19609 D67 2.43627 0.00009 0.00000 0.02746 0.02749 2.46376 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.16706 0.00000 0.00000 0.00019 0.00019 2.16725 D70 -2.09744 0.00000 0.00000 0.00008 0.00009 -2.09736 D71 -2.16706 0.00000 0.00000 -0.00019 -0.00019 -2.16725 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.01868 0.00000 0.00000 -0.00010 -0.00010 2.01858 D74 2.09744 0.00000 0.00000 -0.00008 -0.00009 2.09736 D75 -2.01868 0.00000 0.00000 0.00010 0.00010 -2.01858 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.36589 0.00026 0.00000 0.04993 0.04992 -0.31597 D78 1.71716 0.00009 0.00000 0.05147 0.05141 1.76857 D79 -2.43834 0.00013 0.00000 0.04835 0.04841 -2.38993 D80 0.36589 -0.00026 0.00000 -0.04993 -0.04992 0.31597 D81 -1.71716 -0.00009 0.00000 -0.05147 -0.05141 -1.76857 D82 2.43834 -0.00013 0.00000 -0.04835 -0.04841 2.38993 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.091094 0.001800 NO RMS Displacement 0.013659 0.001200 NO Predicted change in Energy=-3.657322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787683 -0.705710 1.529652 2 6 0 1.108938 -1.366402 0.358212 3 6 0 1.108937 1.366402 0.358214 4 6 0 0.787683 0.705708 1.529653 5 1 0 0.321755 -1.245288 2.350302 6 1 0 0.321754 1.245285 2.350304 7 6 0 -0.717232 -0.691737 -0.867831 8 1 0 -0.390788 -1.346406 -1.664287 9 6 0 -0.717232 0.691738 -0.867830 10 1 0 -0.390789 1.346408 -1.664285 11 1 0 0.971507 2.445358 0.305937 12 1 0 0.971509 -2.445358 0.305934 13 6 0 2.115364 0.778835 -0.609237 14 1 0 1.942650 1.171759 -1.620220 15 1 0 3.113051 1.139923 -0.323881 16 6 0 2.115365 -0.778833 -0.609238 17 1 0 1.942651 -1.171755 -1.620221 18 1 0 3.113052 -1.139921 -0.323883 19 8 0 -1.778995 -1.143542 -0.087318 20 8 0 -1.778995 1.143541 -0.087316 21 6 0 -2.580692 -0.000001 0.171432 22 1 0 -3.461900 -0.000001 -0.494715 23 1 0 -2.890703 -0.000002 1.219982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382748 0.000000 3 C 2.401899 2.732804 0.000000 4 C 1.411418 2.401899 1.382748 0.000000 5 H 1.087060 2.145402 3.377721 2.167242 0.000000 6 H 2.167242 3.377721 2.145402 1.087060 2.490573 7 C 2.830705 2.300707 3.012311 3.156827 3.426703 8 H 3.464179 2.517952 3.701218 3.975075 4.078587 9 C 3.156827 3.012311 2.300707 2.830705 3.897171 10 H 3.975075 3.701218 2.517952 3.464179 4.831306 11 H 3.385336 3.814595 1.088929 2.134866 4.268779 12 H 2.134866 1.088929 3.814595 3.385336 2.458005 13 C 2.922578 2.559471 1.514626 2.518519 4.009112 14 H 3.844546 3.324384 2.155728 3.387160 4.922851 15 H 3.499898 3.280760 2.129089 3.005241 4.542227 16 C 2.518519 1.514626 2.559471 2.922578 3.491918 17 H 3.387160 2.155728 3.324384 3.844546 4.289262 18 H 3.005241 2.129089 3.280760 3.499898 3.867002 19 O 3.064984 2.930583 3.852073 3.552767 3.219548 20 O 3.552767 3.852073 2.930583 3.064984 4.007697 21 C 3.699830 3.938948 3.938948 3.699830 3.836980 22 H 4.759732 4.846349 4.846349 4.759732 4.894988 23 H 3.758250 4.313563 4.313563 3.758250 3.626051 6 7 8 9 10 6 H 0.000000 7 C 3.897171 0.000000 8 H 4.831306 1.081434 0.000000 9 C 3.426703 1.383475 2.212451 0.000000 10 H 4.078587 2.212451 2.692814 1.081434 0.000000 11 H 2.458005 3.751125 4.484986 2.702731 2.635397 12 H 4.268779 2.702731 2.635397 3.751125 4.484986 13 C 3.491918 3.202039 3.451170 2.845709 2.777781 14 H 4.289262 3.333719 3.433370 2.805617 2.340380 15 H 3.867002 4.280412 4.500600 3.894589 3.757154 16 C 4.009112 2.845709 2.777781 3.202039 3.451170 17 H 4.922851 2.805617 2.340380 3.333719 3.433370 18 H 4.542227 3.894589 3.757154 4.280412 4.500600 19 O 4.007697 1.393079 2.110712 2.259378 3.257882 20 O 3.219548 2.259378 3.257882 1.393079 2.110712 21 C 3.836980 2.243000 3.158853 2.243000 3.158853 22 H 4.894988 2.854982 3.551400 2.854982 3.551400 23 H 3.626051 3.092157 4.047393 3.092157 4.047393 11 12 13 14 15 11 H 0.000000 12 H 4.890716 0.000000 13 C 2.218839 3.541379 0.000000 14 H 2.505045 4.211498 1.098319 0.000000 15 H 2.585931 4.223400 1.098723 1.746810 0.000000 16 C 3.541379 2.218839 1.557669 2.203798 2.181383 17 H 4.211498 2.505045 2.203798 2.343515 2.897273 18 H 4.223400 2.585931 2.181383 2.897273 2.279844 19 O 4.538735 3.068329 4.374239 4.643387 5.403914 20 O 3.068329 4.538735 3.946067 4.025076 4.897764 21 C 4.314626 4.314626 4.823793 5.004364 5.827819 22 H 5.126005 5.126005 5.632547 5.643487 6.675223 23 H 4.661752 4.661752 5.386403 5.727222 6.303015 16 17 18 19 20 16 C 0.000000 17 H 1.098319 0.000000 18 H 1.098723 1.746810 0.000000 19 O 3.946067 4.025076 4.897764 0.000000 20 O 4.374239 4.643387 5.403914 2.287083 0.000000 21 C 4.823793 5.004364 5.827819 1.420337 1.420337 22 H 5.632547 5.643487 6.675223 2.075050 2.075050 23 H 5.386403 5.727222 6.303015 2.062186 2.062186 21 22 23 21 C 0.000000 22 H 1.104662 0.000000 23 H 1.093418 1.807332 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C9H12O2)] New FWG=CS [SG(C1H2),X(C8H10O2)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466438 -0.814502 0.705709 2 6 0 0.286560 -1.103229 1.366402 3 6 0 0.286560 -1.103229 -1.366402 4 6 0 1.466438 -0.814502 -0.705709 5 1 0 2.299663 -0.371453 1.245286 6 1 0 2.299663 -0.371453 -1.245286 7 6 0 -0.888498 0.756157 0.691738 8 1 0 -1.693679 0.451869 1.346407 9 6 0 -0.888498 0.756157 -0.691738 10 1 0 -1.693679 0.451869 -1.346407 11 1 0 0.238104 -0.964406 -2.445358 12 1 0 0.238104 -0.964406 2.445358 13 6 0 -0.708360 -2.082509 -0.778834 14 1 0 -1.714179 -1.881895 -1.171757 15 1 0 -0.450712 -3.087708 -1.139922 16 6 0 -0.708360 -2.082509 0.778834 17 1 0 -1.714179 -1.881895 1.171757 18 1 0 -0.450712 -3.087708 1.139922 19 8 0 -0.078912 1.795923 1.143542 20 8 0 -0.078912 1.795923 -1.143542 21 6 0 0.201914 2.590156 0.000000 22 1 0 -0.439601 3.489454 0.000000 23 1 0 1.258638 2.871042 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545142 0.9990566 0.9273035 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1870487691 Hartrees. NAtoms= 23 NActive= 23 NUniq= 13 SFac= 3.13D+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= 7.67D-04 NBF= 100 89 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 100 89 Initial guess from the checkpoint file: "H:\EndoafterfreezeB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= -0.499877 0.499877 0.500123 0.500123 Ang= 239.98 deg. Initial guess 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") 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 symmetry-blocked form, NReq=241976939. 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) = -500.490584585 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 symmetry-blocked form, NReq=241857311. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 1.44D-14 2.38D-09 XBig12= 1.28D+02 6.25D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.44D-14 2.38D-09 XBig12= 3.93D+01 1.60D+00. 42 vectors produced by pass 2 Test12= 1.44D-14 2.38D-09 XBig12= 7.56D-01 1.11D-01. 42 vectors produced by pass 3 Test12= 1.44D-14 2.38D-09 XBig12= 4.86D-03 8.02D-03. 42 vectors produced by pass 4 Test12= 1.44D-14 2.38D-09 XBig12= 2.60D-05 6.20D-04. 42 vectors produced by pass 5 Test12= 1.44D-14 2.38D-09 XBig12= 4.47D-08 2.59D-05. 13 vectors produced by pass 6 Test12= 1.44D-14 2.38D-09 XBig12= 4.47D-11 7.48D-07. 3 vectors produced by pass 7 Test12= 1.44D-14 2.38D-09 XBig12= 5.53D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.26D-15 Solved reduced A of dimension 268 with 42 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 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 0.000006096 -0.000000687 0.000005257 2 6 -0.000000181 0.000000246 -0.000003938 3 6 -0.000000181 -0.000000246 -0.000003938 4 6 0.000006096 0.000000687 0.000005257 5 1 0.000000880 -0.000000006 -0.000000130 6 1 0.000000880 0.000000006 -0.000000130 7 6 0.000064369 -0.000023412 0.000020029 8 1 -0.000004410 -0.000003811 0.000002409 9 6 0.000064369 0.000023412 0.000020029 10 1 -0.000004410 0.000003811 0.000002409 11 1 0.000001327 -0.000000384 -0.000002438 12 1 0.000001327 0.000000384 -0.000002438 13 6 -0.000002258 -0.000005636 -0.000001514 14 1 -0.000000628 -0.000001136 -0.000000014 15 1 -0.000000796 -0.000000646 -0.000000647 16 6 -0.000002258 0.000005636 -0.000001514 17 1 -0.000000628 0.000001136 -0.000000014 18 1 -0.000000796 0.000000646 -0.000000647 19 8 -0.000093121 -0.000031544 -0.000095061 20 8 -0.000093121 0.000031544 -0.000095061 21 6 0.000025486 0.000000000 0.000117608 22 1 0.000027210 0.000000000 0.000012567 23 1 0.000004747 0.000000000 0.000021919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117608 RMS 0.000030412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051744 RMS 0.000011495 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03049 0.00063 0.00235 0.00348 0.00461 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02539 0.02916 0.02990 Eigenvalues --- 0.03514 0.04053 0.04217 0.04451 0.04633 Eigenvalues --- 0.04971 0.05218 0.05370 0.05408 0.07164 Eigenvalues --- 0.07386 0.08134 0.08404 0.08433 0.09060 Eigenvalues --- 0.09930 0.10479 0.10640 0.11612 0.11816 Eigenvalues --- 0.11896 0.13294 0.14276 0.18204 0.19499 Eigenvalues --- 0.24547 0.25587 0.26771 0.27951 0.28342 Eigenvalues --- 0.31335 0.31974 0.32374 0.32929 0.33197 Eigenvalues --- 0.33253 0.33675 0.34762 0.35392 0.35397 Eigenvalues --- 0.35808 0.35979 0.37087 0.37089 0.40545 Eigenvalues --- 0.42549 0.43448 0.44323 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56927 0.56927 0.17316 -0.17316 -0.15298 D67 D3 D33 D46 D20 1 0.15298 -0.12046 0.12046 -0.11469 0.11469 RFO step: Lambda0=4.161833832D-09 Lambda=-3.60370721D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00361116 RMS(Int)= 0.00001668 Iteration 2 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 ClnCor: largest displacement from symmetrization is 7.19D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61301 0.00001 0.00000 0.00004 0.00004 2.61306 R2 2.66719 0.00001 0.00000 0.00003 0.00003 2.66722 R3 2.05425 0.00000 0.00000 0.00003 0.00003 2.05428 R4 4.34771 0.00000 0.00000 0.00058 0.00058 4.34828 R5 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.61301 0.00001 0.00000 0.00004 0.00004 2.61306 R8 4.34771 0.00000 0.00000 0.00058 0.00058 4.34828 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 2.05425 0.00000 0.00000 0.00003 0.00003 2.05428 R12 2.04361 0.00000 0.00000 -0.00005 -0.00005 2.04356 R13 2.61439 0.00003 0.00000 -0.00013 -0.00013 2.61426 R14 2.63254 0.00004 0.00000 -0.00039 -0.00039 2.63215 R15 2.04361 0.00000 0.00000 -0.00005 -0.00005 2.04356 R16 2.63254 0.00004 0.00000 -0.00039 -0.00039 2.63215 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94357 0.00000 0.00000 -0.00002 -0.00001 2.94355 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68405 0.00001 0.00000 0.00033 0.00033 2.68438 R23 2.68405 0.00001 0.00000 0.00033 0.00033 2.68438 R24 2.08751 -0.00003 0.00000 -0.00024 -0.00024 2.08727 R25 2.06626 0.00002 0.00000 0.00027 0.00027 2.06653 A1 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06894 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09020 0.00000 0.00000 0.00004 0.00004 2.09024 A4 1.69808 0.00001 0.00000 0.00039 0.00039 1.69846 A5 2.07691 0.00000 0.00000 0.00003 0.00003 2.07695 A6 2.10615 0.00000 0.00000 -0.00008 -0.00008 2.10608 A7 1.73635 0.00000 0.00000 -0.00008 -0.00008 1.73627 A8 1.64414 0.00000 0.00000 -0.00019 -0.00019 1.64395 A9 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02369 A10 1.69808 0.00001 0.00000 0.00039 0.00039 1.69846 A11 2.07691 0.00000 0.00000 0.00003 0.00003 2.07695 A12 2.10615 0.00000 0.00000 -0.00008 -0.00008 2.10608 A13 1.73635 0.00000 0.00000 -0.00008 -0.00008 1.73627 A14 1.64414 0.00000 0.00000 -0.00019 -0.00019 1.64395 A15 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02369 A16 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06894 A17 2.09020 0.00000 0.00000 0.00004 0.00004 2.09024 A18 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A19 1.54614 0.00000 0.00000 -0.00008 -0.00008 1.54606 A20 1.86841 0.00000 0.00000 -0.00003 -0.00003 1.86838 A21 1.78369 0.00001 0.00000 0.00106 0.00107 1.78476 A22 2.22103 0.00000 0.00000 -0.00014 -0.00013 2.22090 A23 2.03350 0.00000 0.00000 -0.00081 -0.00081 2.03269 A24 1.90109 0.00000 0.00000 0.00045 0.00044 1.90153 A25 1.86841 0.00000 0.00000 -0.00003 -0.00003 1.86838 A26 1.54614 0.00000 0.00000 -0.00008 -0.00008 1.54606 A27 1.78369 0.00001 0.00000 0.00106 0.00107 1.78476 A28 2.22103 0.00000 0.00000 -0.00014 -0.00013 2.22090 A29 1.90109 0.00000 0.00000 0.00045 0.00044 1.90153 A30 2.03350 0.00000 0.00000 -0.00081 -0.00081 2.03269 A31 1.92269 0.00000 0.00000 0.00004 0.00004 1.92274 A32 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A33 1.96918 0.00000 0.00000 0.00000 -0.00001 1.96918 A34 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A35 1.93665 0.00000 0.00000 0.00001 0.00001 1.93667 A36 1.90566 0.00000 0.00000 -0.00004 -0.00004 1.90562 A37 1.96918 0.00000 0.00000 0.00000 -0.00001 1.96918 A38 1.92269 0.00000 0.00000 0.00004 0.00004 1.92274 A39 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A40 1.93665 0.00000 0.00000 0.00001 0.00001 1.93667 A41 1.90566 0.00000 0.00000 -0.00004 -0.00004 1.90562 A42 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A43 1.84539 0.00001 0.00000 0.00176 0.00172 1.84711 A44 1.84539 0.00001 0.00000 0.00176 0.00172 1.84711 A45 1.87176 0.00001 0.00000 0.00083 0.00080 1.87255 A46 1.91815 -0.00003 0.00000 -0.00019 -0.00018 1.91796 A47 1.91212 0.00002 0.00000 0.00007 0.00008 1.91220 A48 1.91815 -0.00003 0.00000 -0.00019 -0.00018 1.91796 A49 1.91212 0.00002 0.00000 0.00007 0.00008 1.91220 A50 1.93063 0.00001 0.00000 -0.00055 -0.00055 1.93008 D1 -1.15257 0.00000 0.00000 0.00021 0.00021 -1.15236 D2 -2.98731 0.00000 0.00000 0.00006 0.00006 -2.98725 D3 0.58074 0.00000 0.00000 0.00020 0.00020 0.58095 D4 1.73936 0.00000 0.00000 0.00031 0.00032 1.73968 D5 -0.09538 0.00000 0.00000 0.00017 0.00017 -0.09521 D6 -2.81051 0.00000 0.00000 0.00031 0.00031 -2.81020 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89288 0.00000 0.00000 0.00010 0.00010 2.89298 D9 -2.89288 0.00000 0.00000 -0.00010 -0.00010 -2.89298 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.03953 0.00000 0.00000 -0.00032 -0.00032 -3.03984 D12 0.99666 0.00000 0.00000 -0.00014 -0.00014 0.99652 D13 -1.00030 0.00000 0.00000 -0.00109 -0.00108 -1.00138 D14 -0.92551 0.00000 0.00000 -0.00020 -0.00020 -0.92571 D15 3.11068 0.00000 0.00000 -0.00002 -0.00002 3.11066 D16 1.11372 0.00000 0.00000 -0.00097 -0.00096 1.11276 D17 1.12003 0.00000 0.00000 -0.00027 -0.00026 1.11977 D18 -1.12697 0.00000 0.00000 -0.00008 -0.00008 -1.12705 D19 -3.12392 0.00000 0.00000 -0.00103 -0.00103 -3.12495 D20 -0.55027 0.00000 0.00000 -0.00020 -0.00020 -0.55046 D21 -2.72516 0.00000 0.00000 -0.00024 -0.00024 -2.72541 D22 1.55836 0.00000 0.00000 -0.00025 -0.00025 1.55811 D23 1.21329 0.00000 0.00000 0.00012 0.00012 1.21341 D24 -0.96161 0.00000 0.00000 0.00008 0.00008 -0.96153 D25 -2.96127 0.00000 0.00000 0.00007 0.00007 -2.96120 D26 3.00541 0.00000 0.00000 -0.00007 -0.00007 3.00534 D27 0.83051 0.00000 0.00000 -0.00012 -0.00012 0.83040 D28 -1.16915 0.00000 0.00000 -0.00012 -0.00012 -1.16927 D29 1.15257 0.00000 0.00000 -0.00021 -0.00021 1.15236 D30 -1.73936 0.00000 0.00000 -0.00031 -0.00032 -1.73968 D31 2.98731 0.00000 0.00000 -0.00006 -0.00006 2.98725 D32 0.09538 0.00000 0.00000 -0.00017 -0.00017 0.09521 D33 -0.58074 0.00000 0.00000 -0.00020 -0.00020 -0.58095 D34 2.81051 0.00000 0.00000 -0.00031 -0.00031 2.81020 D35 -0.99666 0.00000 0.00000 0.00014 0.00014 -0.99652 D36 3.03953 0.00000 0.00000 0.00032 0.00032 3.03984 D37 1.00030 0.00000 0.00000 0.00109 0.00108 1.00138 D38 -3.11068 0.00000 0.00000 0.00002 0.00002 -3.11066 D39 0.92551 0.00000 0.00000 0.00020 0.00020 0.92571 D40 -1.11372 0.00000 0.00000 0.00097 0.00096 -1.11276 D41 1.12697 0.00000 0.00000 0.00008 0.00008 1.12705 D42 -1.12003 0.00000 0.00000 0.00027 0.00026 -1.11977 D43 3.12392 0.00000 0.00000 0.00103 0.00103 3.12495 D44 2.72516 0.00000 0.00000 0.00024 0.00024 2.72541 D45 -1.55836 0.00000 0.00000 0.00025 0.00025 -1.55811 D46 0.55027 0.00000 0.00000 0.00020 0.00020 0.55046 D47 0.96161 0.00000 0.00000 -0.00008 -0.00008 0.96153 D48 2.96127 0.00000 0.00000 -0.00007 -0.00007 2.96120 D49 -1.21329 0.00000 0.00000 -0.00012 -0.00012 -1.21341 D50 -0.83051 0.00000 0.00000 0.00012 0.00012 -0.83040 D51 1.16915 0.00000 0.00000 0.00012 0.00012 1.16927 D52 -3.00541 0.00000 0.00000 0.00007 0.00007 -3.00534 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.77306 0.00000 0.00000 -0.00020 -0.00020 1.77286 D55 -1.91643 -0.00001 0.00000 -0.00141 -0.00141 -1.91785 D56 -1.77306 0.00000 0.00000 0.00020 0.00020 -1.77286 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.59369 -0.00002 0.00000 -0.00121 -0.00121 2.59247 D59 1.91643 0.00001 0.00000 0.00141 0.00141 1.91785 D60 -2.59369 0.00002 0.00000 0.00121 0.00121 -2.59247 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.16890 -0.00003 0.00000 -0.00775 -0.00775 2.16115 D63 -2.46376 -0.00002 0.00000 -0.00750 -0.00750 -2.47126 D64 0.19609 -0.00003 0.00000 -0.00838 -0.00839 0.18770 D65 -2.16890 0.00003 0.00000 0.00775 0.00775 -2.16115 D66 -0.19609 0.00003 0.00000 0.00838 0.00839 -0.18770 D67 2.46376 0.00002 0.00000 0.00750 0.00750 2.47126 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.16725 0.00000 0.00000 0.00006 0.00006 2.16731 D70 -2.09736 0.00000 0.00000 0.00004 0.00004 -2.09732 D71 -2.16725 0.00000 0.00000 -0.00006 -0.00006 -2.16731 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.01858 0.00000 0.00000 -0.00003 -0.00003 2.01855 D74 2.09736 0.00000 0.00000 -0.00004 -0.00004 2.09732 D75 -2.01858 0.00000 0.00000 0.00003 0.00003 -2.01855 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.31597 0.00005 0.00000 0.01366 0.01366 -0.30231 D78 1.76857 0.00001 0.00000 0.01381 0.01381 1.78237 D79 -2.38993 0.00002 0.00000 0.01306 0.01306 -2.37687 D80 0.31597 -0.00005 0.00000 -0.01366 -0.01366 0.30231 D81 -1.76857 -0.00001 0.00000 -0.01381 -0.01381 -1.78237 D82 2.38993 -0.00002 0.00000 -0.01306 -0.01306 2.37687 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.024475 0.001800 NO RMS Displacement 0.003610 0.001200 NO Predicted change in Energy=-1.799769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785417 -0.705718 1.529132 2 6 0 1.107908 -1.366393 0.357994 3 6 0 1.107907 1.366393 0.357996 4 6 0 0.785416 0.705716 1.529133 5 1 0 0.318716 -1.245341 2.349334 6 1 0 0.318715 1.245337 2.349336 7 6 0 -0.716681 -0.691702 -0.870958 8 1 0 -0.388860 -1.346238 -1.666919 9 6 0 -0.716681 0.691703 -0.870957 10 1 0 -0.388861 1.346240 -1.666917 11 1 0 0.970497 2.445339 0.305499 12 1 0 0.970499 -2.445339 0.305495 13 6 0 2.115557 0.778832 -0.608191 14 1 0 1.944182 1.171769 -1.619398 15 1 0 3.112887 1.139881 -0.321538 16 6 0 2.115557 -0.778830 -0.608192 17 1 0 1.944183 -1.171765 -1.619400 18 1 0 3.112888 -1.139878 -0.321539 19 8 0 -1.780393 -1.144018 -0.093772 20 8 0 -1.780394 1.144017 -0.093771 21 6 0 -2.578830 -0.000001 0.173762 22 1 0 -3.467305 -0.000001 -0.482448 23 1 0 -2.877752 -0.000002 1.225675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401916 2.732786 0.000000 4 C 1.411433 2.401916 1.382771 0.000000 5 H 1.087077 2.145440 3.377781 2.167294 0.000000 6 H 2.167294 3.377781 2.145440 1.087077 2.490678 7 C 2.831417 2.301012 3.012508 3.157453 3.427659 8 H 3.464669 2.518133 3.701211 3.975447 4.079354 9 C 3.157453 3.012508 2.301012 2.831417 3.898007 10 H 3.975447 3.701211 2.518133 3.464669 4.831897 11 H 3.385364 3.814569 1.088927 2.134906 4.268864 12 H 2.134906 1.088927 3.814569 3.385364 2.458067 13 C 2.922551 2.559464 1.514630 2.518486 4.009098 14 H 3.844598 3.324410 2.155765 3.387210 4.922946 15 H 3.499761 3.280718 2.129089 3.005096 4.542052 16 C 2.518486 1.514630 2.559464 2.922551 3.491881 17 H 3.387210 2.155765 3.324410 3.844598 4.289336 18 H 3.005096 2.129089 3.280718 3.499761 3.866793 19 O 3.067459 2.931865 3.853380 3.555097 3.222622 20 O 3.555097 3.853380 2.931865 3.067459 4.010493 21 C 3.695026 3.936116 3.936116 3.695026 3.831417 22 H 4.757114 4.848294 4.848294 4.757114 4.889153 23 H 3.742850 4.301788 4.301788 3.742850 3.609831 6 7 8 9 10 6 H 0.000000 7 C 3.898007 0.000000 8 H 4.831897 1.081405 0.000000 9 C 3.427659 1.383404 2.212289 0.000000 10 H 4.079354 2.212289 2.692478 1.081405 0.000000 11 H 2.458067 3.751219 4.484901 2.702935 2.635583 12 H 4.268864 2.702935 2.635583 3.751219 4.484901 13 C 3.491881 3.202044 3.450932 2.845736 2.777582 14 H 4.289336 3.333599 3.433031 2.805499 2.340041 15 H 3.866793 4.280438 4.500341 3.894653 3.756976 16 C 4.009098 2.845736 2.777582 3.202044 3.450932 17 H 4.922946 2.805499 2.340041 3.333599 3.433031 18 H 4.542052 3.894653 3.756976 4.280438 4.500341 19 O 4.010493 1.392872 2.109987 2.259506 3.257688 20 O 3.222622 2.259506 3.257688 1.392872 2.109987 21 C 3.831417 2.244435 3.161713 2.244435 3.161713 22 H 4.889153 2.862748 3.562604 2.862748 3.562604 23 H 3.609831 3.089425 4.046484 3.089425 4.046484 11 12 13 14 15 11 H 0.000000 12 H 4.890678 0.000000 13 C 2.218837 3.541364 0.000000 14 H 2.505049 4.211501 1.098321 0.000000 15 H 2.585968 4.223363 1.098724 1.746805 0.000000 16 C 3.541364 2.218837 1.557662 2.203802 2.181350 17 H 4.211501 2.505049 2.203802 2.343534 2.897244 18 H 4.223363 2.585968 2.181350 2.897244 2.279759 19 O 4.539857 3.069244 4.374975 4.643583 5.404837 20 O 3.069244 4.539857 3.946697 4.025019 4.898581 21 C 4.312165 4.312165 4.822375 5.004609 5.825830 22 H 5.127830 5.127830 5.638328 5.652424 6.680131 23 H 4.651391 4.651391 5.376130 5.720012 6.291340 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098724 1.746805 0.000000 19 O 3.946697 4.025019 4.898581 0.000000 20 O 4.374975 4.643583 5.404837 2.288035 0.000000 21 C 4.822375 5.004609 5.825830 1.420511 1.420511 22 H 5.638328 5.652424 6.680131 2.074974 2.074974 23 H 5.376130 5.720012 6.291340 2.062501 2.062501 21 22 23 21 C 0.000000 22 H 1.104536 0.000000 23 H 1.093561 1.807003 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466733 -0.813666 0.705717 2 6 0 0.286932 -1.102857 1.366393 3 6 0 0.286932 -1.102857 -1.366393 4 6 0 1.466733 -0.813666 -0.705717 5 1 0 2.299826 -0.370384 1.245339 6 1 0 2.299826 -0.370384 -1.245339 7 6 0 -0.889848 0.755810 0.691702 8 1 0 -1.694774 0.450665 1.346239 9 6 0 -0.889848 0.755810 -0.691702 10 1 0 -1.694774 0.450665 -1.346239 11 1 0 0.238347 -0.964015 -2.445339 12 1 0 0.238347 -0.964015 2.445339 13 6 0 -0.707408 -2.082735 -0.778831 14 1 0 -1.713356 -1.882788 -1.171767 15 1 0 -0.449119 -3.087785 -1.139879 16 6 0 -0.707408 -2.082735 0.778831 17 1 0 -1.713356 -1.882788 1.171767 18 1 0 -0.449119 -3.087785 1.139879 19 8 0 -0.082845 1.797082 1.144017 20 8 0 -0.082845 1.797082 -1.144017 21 6 0 0.207197 2.587620 0.000000 22 1 0 -0.423585 3.494326 0.000000 23 1 0 1.267154 2.856628 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534909 0.9990713 0.9274372 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1503625779 Hartrees. NAtoms= 23 NActive= 23 NUniq= 13 SFac= 3.13D+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= 7.68D-04 NBF= 100 89 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 100 89 Initial guess from the checkpoint file: "H:\EndoafterfreezeB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000031 Ang= 0.00 deg. Initial guess 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") 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 symmetry-blocked form, NReq=241976939. 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) = -500.490586528 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 symmetry-blocked form, NReq=241857311. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 1.44D-14 2.38D-09 XBig12= 1.28D+02 6.26D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.44D-14 2.38D-09 XBig12= 3.93D+01 1.60D+00. 42 vectors produced by pass 2 Test12= 1.44D-14 2.38D-09 XBig12= 7.57D-01 1.11D-01. 42 vectors produced by pass 3 Test12= 1.44D-14 2.38D-09 XBig12= 4.86D-03 8.10D-03. 42 vectors produced by pass 4 Test12= 1.44D-14 2.38D-09 XBig12= 2.61D-05 6.30D-04. 42 vectors produced by pass 5 Test12= 1.44D-14 2.38D-09 XBig12= 4.50D-08 2.64D-05. 13 vectors produced by pass 6 Test12= 1.44D-14 2.38D-09 XBig12= 4.50D-11 7.61D-07. 3 vectors produced by pass 7 Test12= 1.44D-14 2.38D-09 XBig12= 5.58D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 268 with 42 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 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 0.000001434 0.000000063 0.000000083 2 6 -0.000000046 0.000000093 -0.000000568 3 6 -0.000000046 -0.000000093 -0.000000568 4 6 0.000001434 -0.000000063 0.000000083 5 1 0.000001272 0.000000030 -0.000000067 6 1 0.000001272 -0.000000030 -0.000000067 7 6 0.000003890 -0.000001625 0.000001367 8 1 -0.000001193 -0.000000222 0.000000465 9 6 0.000003890 0.000001625 0.000001367 10 1 -0.000001193 0.000000222 0.000000465 11 1 0.000000294 -0.000000030 -0.000000563 12 1 0.000000294 0.000000030 -0.000000563 13 6 -0.000000536 -0.000000352 -0.000001220 14 1 -0.000000814 -0.000000076 -0.000000836 15 1 -0.000000198 -0.000000019 -0.000001560 16 6 -0.000000536 0.000000352 -0.000001220 17 1 -0.000000814 0.000000076 -0.000000836 18 1 -0.000000198 0.000000019 -0.000001560 19 8 -0.000006492 -0.000002051 -0.000004211 20 8 -0.000006492 0.000002051 -0.000004211 21 6 0.000001812 0.000000000 0.000008741 22 1 0.000002006 0.000000000 0.000002404 23 1 0.000000959 0.000000000 0.000003075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008741 RMS 0.000002054 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003092 RMS 0.000000750 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03048 0.00063 0.00209 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02913 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08442 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11629 0.11816 Eigenvalues --- 0.11895 0.13272 0.14273 0.18201 0.19477 Eigenvalues --- 0.24540 0.25586 0.26776 0.27962 0.28371 Eigenvalues --- 0.31353 0.31973 0.32373 0.32974 0.33210 Eigenvalues --- 0.33249 0.33664 0.34741 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56943 0.56943 0.17308 -0.17308 -0.15256 D67 D3 D33 D46 D20 1 0.15256 -0.12040 0.12040 -0.11464 0.11464 RFO step: Lambda0=2.126349964D-11 Lambda=-1.29683322D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022631 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.84D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61426 0.00000 0.00000 -0.00001 -0.00001 2.61425 R14 2.63215 0.00000 0.00000 -0.00002 -0.00002 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63215 0.00000 0.00000 -0.00002 -0.00002 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R23 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R24 2.08727 0.00000 0.00000 -0.00002 -0.00002 2.08725 R25 2.06653 0.00000 0.00000 0.00002 0.00002 2.06655 A1 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A7 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A8 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A9 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A13 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A14 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A15 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A20 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A21 1.78476 0.00000 0.00000 0.00007 0.00007 1.78483 A22 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A23 2.03269 0.00000 0.00000 -0.00005 -0.00005 2.03264 A24 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A25 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A26 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A27 1.78476 0.00000 0.00000 0.00007 0.00007 1.78483 A28 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A29 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A30 2.03269 0.00000 0.00000 -0.00005 -0.00005 2.03264 A31 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A32 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A39 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.84711 0.00000 0.00000 0.00011 0.00011 1.84721 A44 1.84711 0.00000 0.00000 0.00011 0.00011 1.84721 A45 1.87255 0.00000 0.00000 0.00005 0.00005 1.87260 A46 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91795 A47 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A48 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91795 A49 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A50 1.93008 0.00000 0.00000 -0.00003 -0.00003 1.93005 D1 -1.15236 0.00000 0.00000 0.00001 0.00001 -1.15234 D2 -2.98725 0.00000 0.00000 0.00000 0.00000 -2.98724 D3 0.58095 0.00000 0.00000 0.00001 0.00001 0.58096 D4 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D5 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D6 -2.81020 0.00000 0.00000 0.00002 0.00002 -2.81018 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D9 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.03984 0.00000 0.00000 -0.00002 -0.00002 -3.03987 D12 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D13 -1.00138 0.00000 0.00000 -0.00007 -0.00007 -1.00145 D14 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D15 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D16 1.11276 0.00000 0.00000 -0.00006 -0.00006 1.11270 D17 1.11977 0.00000 0.00000 -0.00002 -0.00002 1.11975 D18 -1.12705 0.00000 0.00000 -0.00001 -0.00001 -1.12706 D19 -3.12495 0.00000 0.00000 -0.00007 -0.00007 -3.12502 D20 -0.55046 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D21 -2.72541 0.00000 0.00000 -0.00002 -0.00002 -2.72542 D22 1.55811 0.00000 0.00000 -0.00002 -0.00002 1.55809 D23 1.21341 0.00000 0.00000 0.00001 0.00001 1.21342 D24 -0.96153 0.00000 0.00000 0.00001 0.00001 -0.96153 D25 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96120 D26 3.00534 0.00000 0.00000 0.00000 0.00000 3.00534 D27 0.83040 0.00000 0.00000 -0.00001 -0.00001 0.83039 D28 -1.16927 0.00000 0.00000 -0.00001 -0.00001 -1.16928 D29 1.15236 0.00000 0.00000 -0.00001 -0.00001 1.15234 D30 -1.73968 0.00000 0.00000 -0.00002 -0.00002 -1.73970 D31 2.98725 0.00000 0.00000 0.00000 0.00000 2.98724 D32 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D33 -0.58095 0.00000 0.00000 -0.00001 -0.00001 -0.58096 D34 2.81020 0.00000 0.00000 -0.00002 -0.00002 2.81018 D35 -0.99652 0.00000 0.00000 0.00001 0.00001 -0.99651 D36 3.03984 0.00000 0.00000 0.00002 0.00002 3.03987 D37 1.00138 0.00000 0.00000 0.00007 0.00007 1.00145 D38 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D39 0.92571 0.00000 0.00000 0.00001 0.00001 0.92572 D40 -1.11276 0.00000 0.00000 0.00006 0.00006 -1.11270 D41 1.12705 0.00000 0.00000 0.00001 0.00001 1.12706 D42 -1.11977 0.00000 0.00000 0.00002 0.00002 -1.11975 D43 3.12495 0.00000 0.00000 0.00007 0.00007 3.12502 D44 2.72541 0.00000 0.00000 0.00002 0.00002 2.72542 D45 -1.55811 0.00000 0.00000 0.00002 0.00002 -1.55809 D46 0.55046 0.00000 0.00000 0.00001 0.00001 0.55048 D47 0.96153 0.00000 0.00000 -0.00001 -0.00001 0.96153 D48 2.96120 0.00000 0.00000 -0.00001 -0.00001 2.96120 D49 -1.21341 0.00000 0.00000 -0.00001 -0.00001 -1.21342 D50 -0.83040 0.00000 0.00000 0.00001 0.00001 -0.83039 D51 1.16927 0.00000 0.00000 0.00001 0.00001 1.16928 D52 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.77286 0.00000 0.00000 -0.00002 -0.00002 1.77285 D55 -1.91785 0.00000 0.00000 -0.00009 -0.00009 -1.91794 D56 -1.77286 0.00000 0.00000 0.00002 0.00002 -1.77285 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.59247 0.00000 0.00000 -0.00008 -0.00008 2.59239 D59 1.91785 0.00000 0.00000 0.00009 0.00009 1.91794 D60 -2.59247 0.00000 0.00000 0.00008 0.00008 -2.59239 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.16115 0.00000 0.00000 -0.00049 -0.00049 2.16065 D63 -2.47126 0.00000 0.00000 -0.00048 -0.00048 -2.47174 D64 0.18770 0.00000 0.00000 -0.00053 -0.00053 0.18717 D65 -2.16115 0.00000 0.00000 0.00049 0.00049 -2.16065 D66 -0.18770 0.00000 0.00000 0.00053 0.00053 -0.18717 D67 2.47126 0.00000 0.00000 0.00048 0.00048 2.47174 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.16731 0.00000 0.00000 0.00001 0.00001 2.16732 D70 -2.09732 0.00000 0.00000 0.00000 0.00000 -2.09732 D71 -2.16731 0.00000 0.00000 -0.00001 -0.00001 -2.16732 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.01855 0.00000 0.00000 0.00000 0.00000 2.01855 D74 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 D75 -2.01855 0.00000 0.00000 0.00000 0.00000 -2.01855 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.30231 0.00000 0.00000 0.00087 0.00087 -0.30144 D78 1.78237 0.00000 0.00000 0.00087 0.00087 1.78324 D79 -2.37687 0.00000 0.00000 0.00083 0.00083 -2.37604 D80 0.30231 0.00000 0.00000 -0.00087 -0.00087 0.30144 D81 -1.78237 0.00000 0.00000 -0.00087 -0.00087 -1.78324 D82 2.37687 0.00000 0.00000 -0.00083 -0.00083 2.37604 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001540 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-6.473534D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.301 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5413 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1309 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.762 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3148 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0003 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6692 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4808 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1914 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9486 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3148 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0003 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6692 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4808 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1914 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9486 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5413 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.762 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5826 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0505 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2593 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2479 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4647 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9496 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0505 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5826 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2593 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2479 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9496 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4647 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1646 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0582 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8254 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3238 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9627 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1843 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8254 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1646 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0582 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9627 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1843 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3238 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8314 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8314 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2894 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8913 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5607 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8913 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5607 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5853 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0253 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1565 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2858 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6762 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4551 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0127 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7556 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7556 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1703 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0964 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3747 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0391 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2275 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7565 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1579 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5754 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0464 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5392 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1544 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2729 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5234 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0917 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6645 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1936 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5784 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9944 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0253 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6762 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1565 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4551 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2858 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0127 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0964 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1703 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3747 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2275 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0391 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7565 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5754 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1579 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0464 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1544 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2729 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5392 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0917 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6645 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5234 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5784 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9944 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1936 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5777 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8846 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5777 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5378 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8846 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5378 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.8246 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.5929 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7546 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.8246 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7546 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.5929 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1778 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1677 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1778 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6545 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1677 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6545 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.3211 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1225 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1844 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.3211 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.1225 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 136.1844 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785417 -0.705718 1.529132 2 6 0 1.107908 -1.366393 0.357994 3 6 0 1.107907 1.366393 0.357996 4 6 0 0.785416 0.705716 1.529133 5 1 0 0.318716 -1.245341 2.349334 6 1 0 0.318715 1.245337 2.349336 7 6 0 -0.716681 -0.691702 -0.870958 8 1 0 -0.388860 -1.346238 -1.666919 9 6 0 -0.716681 0.691703 -0.870957 10 1 0 -0.388861 1.346240 -1.666917 11 1 0 0.970497 2.445339 0.305499 12 1 0 0.970499 -2.445339 0.305495 13 6 0 2.115557 0.778832 -0.608191 14 1 0 1.944182 1.171769 -1.619398 15 1 0 3.112887 1.139881 -0.321538 16 6 0 2.115557 -0.778830 -0.608192 17 1 0 1.944183 -1.171765 -1.619400 18 1 0 3.112888 -1.139878 -0.321539 19 8 0 -1.780393 -1.144018 -0.093772 20 8 0 -1.780394 1.144017 -0.093771 21 6 0 -2.578830 -0.000001 0.173762 22 1 0 -3.467305 -0.000001 -0.482448 23 1 0 -2.877752 -0.000002 1.225675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401916 2.732786 0.000000 4 C 1.411433 2.401916 1.382771 0.000000 5 H 1.087077 2.145440 3.377781 2.167294 0.000000 6 H 2.167294 3.377781 2.145440 1.087077 2.490678 7 C 2.831417 2.301012 3.012508 3.157453 3.427659 8 H 3.464669 2.518133 3.701211 3.975447 4.079354 9 C 3.157453 3.012508 2.301012 2.831417 3.898007 10 H 3.975447 3.701211 2.518133 3.464669 4.831897 11 H 3.385364 3.814569 1.088927 2.134906 4.268864 12 H 2.134906 1.088927 3.814569 3.385364 2.458067 13 C 2.922551 2.559464 1.514630 2.518486 4.009098 14 H 3.844598 3.324410 2.155765 3.387210 4.922946 15 H 3.499761 3.280718 2.129089 3.005096 4.542052 16 C 2.518486 1.514630 2.559464 2.922551 3.491881 17 H 3.387210 2.155765 3.324410 3.844598 4.289336 18 H 3.005096 2.129089 3.280718 3.499761 3.866793 19 O 3.067459 2.931865 3.853380 3.555097 3.222622 20 O 3.555097 3.853380 2.931865 3.067459 4.010493 21 C 3.695026 3.936116 3.936116 3.695026 3.831417 22 H 4.757114 4.848294 4.848294 4.757114 4.889153 23 H 3.742850 4.301788 4.301788 3.742850 3.609831 6 7 8 9 10 6 H 0.000000 7 C 3.898007 0.000000 8 H 4.831897 1.081405 0.000000 9 C 3.427659 1.383404 2.212289 0.000000 10 H 4.079354 2.212289 2.692478 1.081405 0.000000 11 H 2.458067 3.751219 4.484901 2.702935 2.635583 12 H 4.268864 2.702935 2.635583 3.751219 4.484901 13 C 3.491881 3.202044 3.450932 2.845736 2.777582 14 H 4.289336 3.333599 3.433031 2.805499 2.340041 15 H 3.866793 4.280438 4.500341 3.894653 3.756976 16 C 4.009098 2.845736 2.777582 3.202044 3.450932 17 H 4.922946 2.805499 2.340041 3.333599 3.433031 18 H 4.542052 3.894653 3.756976 4.280438 4.500341 19 O 4.010493 1.392872 2.109987 2.259506 3.257688 20 O 3.222622 2.259506 3.257688 1.392872 2.109987 21 C 3.831417 2.244435 3.161713 2.244435 3.161713 22 H 4.889153 2.862748 3.562604 2.862748 3.562604 23 H 3.609831 3.089425 4.046484 3.089425 4.046484 11 12 13 14 15 11 H 0.000000 12 H 4.890678 0.000000 13 C 2.218837 3.541364 0.000000 14 H 2.505049 4.211501 1.098321 0.000000 15 H 2.585968 4.223363 1.098724 1.746805 0.000000 16 C 3.541364 2.218837 1.557662 2.203802 2.181350 17 H 4.211501 2.505049 2.203802 2.343534 2.897244 18 H 4.223363 2.585968 2.181350 2.897244 2.279759 19 O 4.539857 3.069244 4.374975 4.643583 5.404837 20 O 3.069244 4.539857 3.946697 4.025019 4.898581 21 C 4.312165 4.312165 4.822375 5.004609 5.825830 22 H 5.127830 5.127830 5.638328 5.652424 6.680131 23 H 4.651391 4.651391 5.376130 5.720012 6.291340 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098724 1.746805 0.000000 19 O 3.946697 4.025019 4.898581 0.000000 20 O 4.374975 4.643583 5.404837 2.288035 0.000000 21 C 4.822375 5.004609 5.825830 1.420511 1.420511 22 H 5.638328 5.652424 6.680131 2.074974 2.074974 23 H 5.376130 5.720012 6.291340 2.062501 2.062501 21 22 23 21 C 0.000000 22 H 1.104536 0.000000 23 H 1.093561 1.807003 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466733 -0.813666 0.705717 2 6 0 0.286932 -1.102857 1.366393 3 6 0 0.286932 -1.102857 -1.366393 4 6 0 1.466733 -0.813666 -0.705717 5 1 0 2.299826 -0.370384 1.245339 6 1 0 2.299826 -0.370384 -1.245339 7 6 0 -0.889848 0.755810 0.691702 8 1 0 -1.694774 0.450665 1.346239 9 6 0 -0.889848 0.755810 -0.691702 10 1 0 -1.694774 0.450665 -1.346239 11 1 0 0.238347 -0.964015 -2.445339 12 1 0 0.238347 -0.964015 2.445339 13 6 0 -0.707408 -2.082735 -0.778831 14 1 0 -1.713356 -1.882788 -1.171767 15 1 0 -0.449119 -3.087785 -1.139879 16 6 0 -0.707408 -2.082735 0.778831 17 1 0 -1.713356 -1.882788 1.171767 18 1 0 -0.449119 -3.087785 1.139879 19 8 0 -0.082845 1.797082 1.144017 20 8 0 -0.082845 1.797082 -1.144017 21 6 0 0.207197 2.587620 0.000000 22 1 0 -0.423585 3.494326 0.000000 23 1 0 1.267154 2.856628 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534909 0.9990713 0.9274372 ********************************************************************** 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 -- -19.16814 -19.16814 -10.28601 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50068 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36270 -0.35122 -0.34582 Alpha occ. eigenvalues -- -0.32847 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19054 Alpha virt. eigenvalues -- -0.00462 0.01542 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14569 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21253 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32865 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47079 0.48268 0.48732 0.50575 0.53041 Alpha virt. eigenvalues -- 0.53412 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62646 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69175 0.72548 0.73815 0.74705 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81300 0.82476 0.83567 Alpha virt. eigenvalues -- 0.84784 0.84911 0.85915 0.86661 0.88234 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98558 1.01132 Alpha virt. eigenvalues -- 1.05345 1.07619 1.12038 1.12970 1.14032 Alpha virt. eigenvalues -- 1.14815 1.19961 1.20300 1.25153 1.28998 Alpha virt. eigenvalues -- 1.31428 1.32936 1.39989 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48671 1.53313 1.56400 1.58412 Alpha virt. eigenvalues -- 1.62898 1.64408 1.67975 1.73246 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79221 1.85800 1.87086 1.89386 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01324 2.01548 2.02323 2.05933 2.07783 Alpha virt. eigenvalues -- 2.09881 2.11355 2.18113 2.18362 2.23788 Alpha virt. eigenvalues -- 2.26191 2.27835 2.27967 2.31631 2.31862 Alpha virt. eigenvalues -- 2.37242 2.41460 2.44861 2.45990 2.46404 Alpha virt. eigenvalues -- 2.48233 2.51091 2.55033 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64877 2.67413 2.69190 2.70154 2.75480 Alpha virt. eigenvalues -- 2.76750 2.80348 2.88873 2.89681 2.94340 Alpha virt. eigenvalues -- 3.13277 3.13758 4.01179 4.12438 4.12774 Alpha virt. eigenvalues -- 4.22310 4.28840 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16814 -10.28601 -10.23737 -10.23677 1 1 C 1S 0.00003 0.00001 -0.00001 -0.00016 -0.00014 2 2S 0.00008 0.00001 -0.00003 -0.00021 -0.00032 3 2PX -0.00002 -0.00002 -0.00004 0.00014 0.00014 4 2PY 0.00005 0.00004 -0.00004 -0.00009 -0.00005 5 2PZ 0.00001 0.00001 0.00001 0.00005 -0.00002 6 3S -0.00096 -0.00010 0.00056 0.00021 0.00042 7 3PX 0.00032 0.00009 -0.00013 -0.00010 0.00054 8 3PY -0.00010 -0.00003 0.00004 0.00015 0.00041 9 3PZ 0.00029 0.00003 0.00012 -0.00018 -0.00110 10 4XX 0.00003 0.00002 0.00000 -0.00014 -0.00013 11 4YY 0.00008 0.00004 -0.00003 -0.00015 -0.00015 12 4ZZ 0.00004 0.00003 -0.00001 -0.00013 -0.00013 13 4XY -0.00001 -0.00001 0.00002 -0.00003 -0.00002 14 4XZ -0.00001 0.00000 0.00000 -0.00004 0.00001 15 4YZ 0.00001 -0.00001 0.00001 -0.00004 -0.00008 16 2 C 1S -0.00001 -0.00001 0.00003 -0.00009 -0.00025 17 2S -0.00010 -0.00009 0.00008 -0.00040 -0.00093 18 2PX 0.00002 0.00003 0.00002 -0.00002 -0.00005 19 2PY 0.00003 0.00004 0.00004 -0.00006 -0.00005 20 2PZ 0.00000 0.00001 -0.00004 0.00007 0.00013 21 3S 0.00088 0.00056 -0.00054 0.00143 0.00418 22 3PX -0.00015 -0.00028 -0.00029 -0.00005 0.00027 23 3PY -0.00004 -0.00014 -0.00018 0.00077 0.00116 24 3PZ -0.00037 -0.00021 0.00038 -0.00028 -0.00133 25 4XX 0.00000 0.00000 0.00002 -0.00010 -0.00022 26 4YY 0.00003 0.00002 0.00004 -0.00002 -0.00012 27 4ZZ 0.00000 -0.00001 0.00003 -0.00018 -0.00028 28 4XY 0.00001 0.00000 -0.00002 -0.00008 -0.00009 29 4XZ 0.00001 0.00002 0.00002 0.00000 0.00001 30 4YZ 0.00001 0.00001 0.00002 -0.00008 -0.00014 31 3 C 1S 0.00001 -0.00001 0.00003 -0.00009 0.00025 32 2S 0.00010 -0.00009 0.00008 -0.00040 0.00093 33 2PX -0.00002 0.00003 0.00002 -0.00002 0.00005 34 2PY -0.00003 0.00004 0.00004 -0.00006 0.00005 35 2PZ 0.00000 -0.00001 0.00004 -0.00007 0.00013 36 3S -0.00088 0.00056 -0.00054 0.00143 -0.00418 37 3PX 0.00015 -0.00028 -0.00029 -0.00005 -0.00027 38 3PY 0.00004 -0.00014 -0.00018 0.00077 -0.00116 39 3PZ -0.00037 0.00021 -0.00038 0.00028 -0.00133 40 4XX 0.00000 0.00000 0.00002 -0.00010 0.00022 41 4YY -0.00003 0.00002 0.00004 -0.00002 0.00012 42 4ZZ 0.00000 -0.00001 0.00003 -0.00018 0.00028 43 4XY -0.00001 0.00000 -0.00002 -0.00008 0.00009 44 4XZ 0.00001 -0.00002 -0.00002 0.00000 0.00001 45 4YZ 0.00001 -0.00001 -0.00002 0.00008 -0.00014 46 4 C 1S -0.00003 0.00001 -0.00001 -0.00016 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2PX 0.77487 174 2PY 0.67626 175 2PZ 0.53365 176 3S 0.44897 177 3PX 0.28851 178 3PY 0.18874 179 3PZ 0.10123 180 4XX 0.01050 181 4YY 0.00760 182 4ZZ 0.00403 183 4XY 0.01635 184 4XZ 0.01270 185 4YZ 0.02514 186 22 H 1S 0.54065 187 2S 0.33336 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863714 0.567559 -0.040452 0.513846 0.366954 -0.050068 2 C 0.567559 4.996747 -0.023077 -0.040452 -0.049074 0.005863 3 C -0.040452 -0.023077 4.996747 0.567559 0.005863 -0.049074 4 C 0.513846 -0.040452 0.567559 4.863714 -0.050068 0.366954 5 H 0.366954 -0.049074 0.005863 -0.050068 0.612024 -0.007056 6 H -0.050068 0.005863 -0.049074 0.366954 -0.007056 0.612024 7 C -0.014281 0.108679 -0.005097 -0.027138 0.000046 0.000247 8 H -0.000241 -0.025388 0.001567 0.001155 -0.000105 0.000012 9 C -0.027138 -0.005097 0.108679 -0.014281 0.000247 0.000046 10 H 0.001155 0.001567 -0.025388 -0.000241 0.000012 -0.000105 11 H 0.007059 0.000197 0.361729 -0.038390 -0.000146 -0.007911 12 H -0.038390 0.361729 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030116 -0.035090 0.371242 -0.024795 -0.000116 0.005622 14 H 0.000899 0.001629 -0.037708 0.003490 0.000016 -0.000185 15 H 0.001827 0.002205 -0.034290 -0.005806 -0.000002 -0.000064 16 C -0.024795 0.371242 -0.035090 -0.030116 0.005622 -0.000116 17 H 0.003490 -0.037708 0.001629 0.000899 -0.000185 0.000016 18 H -0.005806 -0.034290 0.002205 0.001827 -0.000064 -0.000002 19 O 0.001623 -0.020447 -0.000063 0.002495 0.000455 -0.000013 20 O 0.002495 -0.000063 -0.020447 0.001623 -0.000013 0.000455 21 C 0.002094 0.001062 0.001062 0.002094 0.000109 0.000109 22 H 0.000173 -0.000105 -0.000105 0.000173 0.000002 0.000002 23 H -0.000026 0.000222 0.000222 -0.000026 0.000087 0.000087 7 8 9 10 11 12 1 C -0.014281 -0.000241 -0.027138 0.001155 0.007059 -0.038390 2 C 0.108679 -0.025388 -0.005097 0.001567 0.000197 0.361729 3 C -0.005097 0.001567 0.108679 -0.025388 0.361729 0.000197 4 C -0.027138 0.001155 -0.014281 -0.000241 -0.038390 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925902 0.363407 0.511364 -0.045556 0.000944 -0.008926 8 H 0.363407 0.566971 -0.045556 -0.000241 -0.000045 0.000007 9 C 0.511364 -0.045556 4.925902 0.363407 -0.008926 0.000944 10 H -0.045556 -0.000241 0.363407 0.566971 0.000007 -0.000045 11 H 0.000944 -0.000045 -0.008926 0.000007 0.610153 -0.000003 12 H -0.008926 0.000007 0.000944 -0.000045 -0.000003 0.610153 13 C -0.008676 0.000177 -0.016332 -0.002066 -0.053191 0.005215 14 H 0.000464 -0.000511 -0.005288 0.007912 -0.001211 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000542 -0.000109 16 C -0.016332 -0.002066 -0.008676 0.000177 0.005215 -0.053191 17 H -0.005288 0.007912 0.000464 -0.000511 -0.000165 -0.001211 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000542 19 O 0.232635 -0.034867 -0.040904 0.002095 -0.000014 0.000694 20 O -0.040904 0.002095 0.232635 -0.034867 0.000694 -0.000014 21 C -0.062523 0.005511 -0.062523 0.005511 -0.000074 -0.000074 22 H 0.005053 0.000723 0.005053 0.000723 0.000000 0.000000 23 H 0.005089 -0.000316 0.005089 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030116 0.000899 0.001827 -0.024795 0.003490 -0.005806 2 C -0.035090 0.001629 0.002205 0.371242 -0.037708 -0.034290 3 C 0.371242 -0.037708 -0.034290 -0.035090 0.001629 0.002205 4 C -0.024795 0.003490 -0.005806 -0.030116 0.000899 0.001827 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008676 0.000464 0.000388 -0.016332 -0.005288 0.002106 8 H 0.000177 -0.000511 0.000014 -0.002066 0.007912 -0.000275 9 C -0.016332 -0.005288 0.002106 -0.008676 0.000464 0.000388 10 H -0.002066 0.007912 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053191 -0.001211 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053191 -0.001211 -0.000542 13 C 5.075071 0.356911 0.368644 0.329148 -0.028744 -0.035153 14 H 0.356911 0.625244 -0.043449 -0.028744 -0.011487 0.004711 15 H 0.368644 -0.043449 0.601471 -0.035153 0.004711 -0.010679 16 C 0.329148 -0.028744 -0.035153 5.075071 0.356911 0.368644 17 H -0.028744 -0.011487 0.004711 0.356911 0.625244 -0.043449 18 H -0.035153 0.004711 -0.010679 0.368644 -0.043449 0.601471 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001623 0.002495 0.002094 0.000173 -0.000026 2 C -0.020447 -0.000063 0.001062 -0.000105 0.000222 3 C -0.000063 -0.020447 0.001062 -0.000105 0.000222 4 C 0.002495 0.001623 0.002094 0.000173 -0.000026 5 H 0.000455 -0.000013 0.000109 0.000002 0.000087 6 H -0.000013 0.000455 0.000109 0.000002 0.000087 7 C 0.232635 -0.040904 -0.062523 0.005053 0.005089 8 H -0.034867 0.002095 0.005511 0.000723 -0.000316 9 C -0.040904 0.232635 -0.062523 0.005053 0.005089 10 H 0.002095 -0.034867 0.005511 0.000723 -0.000316 11 H -0.000014 0.000694 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198895 -0.046036 0.265675 -0.050489 -0.034064 20 O -0.046036 8.198895 0.265675 -0.050489 -0.034064 21 C 0.265675 0.265675 4.653441 0.344909 0.370053 22 H -0.050489 -0.050489 0.344909 0.686002 -0.067622 23 H -0.034064 -0.034064 0.370053 -0.067622 0.602992 Mulliken charges: 1 1 C -0.101574 2 C -0.147910 3 C -0.147910 4 C -0.101574 5 H 0.123305 6 H 0.123305 7 C 0.078396 8 H 0.160060 9 C 0.078396 10 H 0.160060 11 H 0.124727 12 H 0.124727 13 C -0.278293 14 H 0.127346 15 H 0.149027 16 C -0.278293 17 H 0.127346 18 H 0.149027 19 O -0.478324 20 O -0.478324 21 C 0.207900 22 H 0.125991 23 H 0.152591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021731 2 C -0.023184 3 C -0.023184 4 C 0.021731 7 C 0.238456 9 C 0.238456 13 C -0.001920 16 C -0.001920 19 O -0.478324 20 O -0.478324 21 C 0.486482 APT charges: 1 1 C -0.068034 2 C 0.096343 3 C 0.096343 4 C -0.068034 5 H 0.007993 6 H 0.007993 7 C 0.311491 8 H 0.010259 9 C 0.311491 10 H 0.010259 11 H -0.023344 12 H -0.023344 13 C 0.094289 14 H -0.045910 15 H -0.051912 16 C 0.094289 17 H -0.045910 18 H -0.051912 19 O -0.647105 20 O -0.647105 21 C 0.812962 22 H -0.128411 23 H -0.052692 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060041 2 C 0.073000 3 C 0.073000 4 C -0.060041 7 C 0.321750 9 C 0.321750 13 C -0.003533 16 C -0.003533 19 O -0.647105 20 O -0.647105 21 C 0.631859 Electronic spatial extent (au): = 1485.1485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0846 Y= -0.1276 Z= 0.0000 Tot= 1.0920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1440 YY= -63.5555 ZZ= -66.3027 XY= 2.8223 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8567 YY= 0.4452 ZZ= -2.3019 XY= 2.8223 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8997 YYY= 28.7750 ZZZ= 0.0000 XYY= 0.4485 XXY= 11.0200 XXZ= 0.0000 XZZ= -2.8060 YZZ= -4.0792 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.8021 YYYY= -1039.8899 ZZZZ= -453.5136 XXXY= 10.3983 XXXZ= 0.0000 YYYX= 18.8633 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -255.2209 XXZZ= -134.4975 YYZZ= -281.2198 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.1848 N-N= 6.491503625779D+02 E-N=-2.463408687755D+03 KE= 4.958693391467D+02 Symmetry A' KE= 2.703462214414D+02 Symmetry A" KE= 2.255231177053D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168143 29.026201 2 O -19.168138 29.026419 3 O -10.286015 15.888299 4 O -10.237375 15.880867 5 O -10.236767 15.892191 6 O -10.185785 15.881675 7 O -10.185615 15.887769 8 O -10.184999 15.891304 9 O -10.184984 15.885114 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102113 2.290438 13 O -1.006398 2.783778 14 O -0.830584 1.393776 15 O -0.761088 1.732926 16 O -0.735994 1.473514 17 O -0.729960 1.511909 18 O -0.641461 1.871412 19 O -0.607836 1.694777 20 O -0.606733 1.507086 21 O -0.585296 1.405903 22 O -0.528804 1.344231 23 O -0.500677 1.235778 24 O -0.494694 0.988468 25 O -0.470842 1.372483 26 O -0.453085 1.129519 27 O -0.451447 1.558113 28 O -0.439893 1.455832 29 O -0.408473 1.373779 30 O -0.397520 1.222907 31 O -0.388480 1.334797 32 O -0.379516 1.738627 33 O -0.362695 1.578503 34 O -0.351216 2.028491 35 O -0.345819 1.372065 36 O -0.328466 2.079768 37 O -0.322518 1.475674 38 O -0.317248 1.376129 39 O -0.274640 1.485893 40 O -0.196485 1.364465 41 O -0.190537 1.731084 42 V -0.004621 1.485912 43 V 0.015425 1.609467 44 V 0.081004 0.915259 45 V 0.109312 1.687684 46 V 0.112679 1.183760 47 V 0.119665 0.934120 48 V 0.130576 1.027805 49 V 0.133830 1.168305 50 V 0.145688 1.769691 51 V 0.154505 1.476370 52 V 0.169650 1.340692 53 V 0.171640 1.166444 54 V 0.175199 1.480258 55 V 0.180012 1.673570 56 V 0.197232 1.280109 57 V 0.203002 1.210245 58 V 0.212531 2.247577 59 V 0.242897 1.377412 60 V 0.243183 1.426357 61 V 0.247892 1.298409 62 V 0.305767 1.659874 63 V 0.317431 1.461589 64 V 0.328652 1.784670 65 V 0.375850 2.420417 66 V 0.435526 1.974877 67 V 0.470786 1.836139 68 V 0.482677 1.849400 69 V 0.487322 1.723447 70 V 0.505748 1.944002 71 V 0.530414 2.086892 72 V 0.534122 2.110826 73 V 0.546830 2.682807 74 V 0.570169 2.010550 75 V 0.573646 2.105198 76 V 0.582494 1.893074 77 V 0.582918 2.332998 78 V 0.605965 2.037559 79 V 0.626456 1.941503 80 V 0.646684 2.544746 81 V 0.651715 2.585722 82 V 0.680285 2.396449 83 V 0.691755 2.207282 84 V 0.725481 2.420010 85 V 0.738151 2.502923 86 V 0.747048 2.102113 87 V 0.763059 2.595588 88 V 0.804858 2.689959 89 V 0.812997 2.493182 90 V 0.824755 2.636547 91 V 0.835674 2.550333 92 V 0.847839 2.544124 93 V 0.849114 2.717481 94 V 0.859154 2.467336 95 V 0.866606 2.758933 96 V 0.882337 2.477305 97 V 0.888055 2.763382 98 V 0.891082 2.716577 99 V 0.897261 2.421030 100 V 0.904022 2.640228 101 V 0.919490 2.645990 102 V 0.950574 2.581707 103 V 0.962270 2.723210 104 V 0.973379 2.502364 105 V 0.985582 2.702639 106 V 1.011321 2.626257 107 V 1.053449 2.443982 108 V 1.076189 2.863230 109 V 1.120376 2.670622 110 V 1.129705 2.448434 111 V 1.140320 2.491301 112 V 1.148150 2.912164 113 V 1.199607 2.731486 114 V 1.202995 2.409978 115 V 1.251534 2.443022 116 V 1.289977 2.616532 117 V 1.314279 3.086835 118 V 1.329361 2.513843 119 V 1.399889 2.550911 120 V 1.415030 2.593748 121 V 1.441386 2.613922 122 V 1.462969 2.614747 123 V 1.486715 2.665873 124 V 1.533128 2.751266 125 V 1.563995 2.815369 126 V 1.584118 2.784682 127 V 1.628979 2.826424 128 V 1.644080 2.794749 129 V 1.679754 2.874856 130 V 1.732458 2.884040 131 V 1.746835 2.873338 132 V 1.759787 3.108754 133 V 1.792212 3.008106 134 V 1.857996 3.081145 135 V 1.870857 3.167704 136 V 1.893861 3.375112 137 V 1.898625 3.265852 138 V 1.944172 3.272783 139 V 1.961290 3.454011 140 V 1.963140 3.440386 141 V 1.988870 3.730956 142 V 2.013235 3.677278 143 V 2.015476 3.676746 144 V 2.023234 3.500555 145 V 2.059333 3.569058 146 V 2.077832 3.498482 147 V 2.098807 3.469634 148 V 2.113549 3.535526 149 V 2.181132 3.674634 150 V 2.183619 3.631320 151 V 2.237881 3.551312 152 V 2.261909 3.625770 153 V 2.278351 3.581324 154 V 2.279669 3.534041 155 V 2.316309 3.724615 156 V 2.318619 3.591495 157 V 2.372420 3.754146 158 V 2.414601 3.847208 159 V 2.448610 3.809487 160 V 2.459905 3.794851 161 V 2.464043 3.874300 162 V 2.482327 3.840109 163 V 2.510910 4.035234 164 V 2.550333 3.953543 165 V 2.590770 4.382709 166 V 2.633648 4.414847 167 V 2.648773 4.252943 168 V 2.674128 4.230542 169 V 2.691905 4.389524 170 V 2.701536 4.314727 171 V 2.754804 4.306989 172 V 2.767501 4.287396 173 V 2.803484 4.638664 174 V 2.888725 4.501863 175 V 2.896812 4.660205 176 V 2.943395 4.756897 177 V 3.132767 4.935410 178 V 3.137581 4.878392 179 V 4.011789 10.923707 180 V 4.124385 10.774119 181 V 4.127736 10.127309 182 V 4.223099 10.317786 183 V 4.288397 10.231923 184 V 4.360772 10.435708 185 V 4.379929 10.329983 186 V 4.448626 10.394598 187 V 4.509001 10.502690 188 V 4.603266 10.567489 189 V 4.870983 11.529786 Total kinetic energy from orbitals= 4.958693391467D+02 Exact polarizability: 95.221 -1.772 113.356 0.000 0.000 96.186 Approx polarizability: 166.124 -16.890 162.473 0.000 0.000 175.996 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -520.9401 -6.4628 -4.7254 -4.6605 -0.0012 -0.0010 Low frequencies --- -0.0009 65.8958 111.4148 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.4302651 12.1805712 6.7648327 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -520.9401 65.8853 111.4142 Red. masses -- 7.0569 3.4204 2.2890 Frc consts -- 1.1283 0.0087 0.0167 IR Inten -- 0.5105 0.3417 1.2804 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.06 -0.01 -0.08 0.09 -0.02 0.08 0.00 2 6 -0.21 0.28 -0.09 -0.03 -0.12 0.04 -0.01 0.03 0.00 3 6 -0.21 0.28 0.09 0.03 0.12 0.04 -0.01 0.03 0.00 4 6 0.03 0.01 0.06 0.01 0.08 0.09 -0.02 0.08 0.00 5 1 0.10 -0.20 0.00 -0.02 -0.16 0.15 -0.04 0.11 0.00 6 1 0.10 -0.20 0.00 0.02 0.16 0.15 -0.04 0.11 0.00 7 6 0.23 -0.28 0.10 0.07 0.03 0.08 -0.06 0.00 0.00 8 1 -0.19 0.21 -0.16 0.14 0.08 0.19 -0.06 0.00 0.00 9 6 0.23 -0.28 -0.10 -0.07 -0.03 0.08 -0.06 0.00 0.00 10 1 -0.19 0.21 0.16 -0.14 -0.08 0.19 -0.06 0.00 0.00 11 1 -0.10 0.13 0.06 0.05 0.21 0.05 -0.02 0.03 0.00 12 1 -0.10 0.13 -0.06 -0.05 -0.21 0.05 -0.02 0.03 0.00 13 6 -0.01 0.00 0.00 0.11 -0.02 -0.07 0.04 -0.02 0.00 14 1 -0.03 -0.11 0.01 0.13 -0.20 -0.21 0.03 -0.06 0.00 15 1 0.15 0.06 -0.02 0.33 0.01 -0.01 0.08 -0.01 0.00 16 6 -0.01 0.00 0.00 -0.11 0.02 -0.07 0.04 -0.02 0.00 17 1 -0.03 -0.11 -0.01 -0.13 0.20 -0.21 0.03 -0.06 0.00 18 1 0.15 0.06 0.02 -0.33 -0.01 -0.01 0.08 -0.01 0.00 19 8 -0.02 -0.01 0.00 0.17 0.01 -0.06 -0.08 0.00 0.01 20 8 -0.02 -0.01 0.00 -0.17 -0.01 -0.06 -0.08 0.00 -0.01 21 6 -0.02 -0.02 0.00 0.00 0.00 -0.11 0.24 -0.13 0.00 22 1 0.01 -0.01 0.00 0.00 0.00 -0.03 0.62 0.13 0.00 23 1 -0.01 -0.03 0.00 0.00 0.00 -0.26 0.35 -0.55 0.00 4 5 6 A" A" A' Frequencies -- 131.8431 162.6182 167.8089 Red. masses -- 4.4023 2.6034 4.6491 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0369 1.0916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.04 -0.03 0.03 0.09 -0.13 0.22 0.00 2 6 -0.12 0.24 -0.10 -0.06 0.03 0.02 -0.08 0.03 0.00 3 6 0.12 -0.24 -0.10 0.06 -0.03 0.02 -0.08 0.03 0.00 4 6 0.04 -0.08 -0.04 0.03 -0.03 0.09 -0.13 0.22 0.00 5 1 -0.07 0.13 -0.04 -0.07 0.09 0.10 -0.21 0.37 0.00 6 1 0.07 -0.13 -0.04 0.07 -0.09 0.10 -0.21 0.37 0.00 7 6 0.07 -0.07 0.05 0.03 -0.04 -0.04 -0.05 0.03 0.00 8 1 0.03 0.00 0.04 0.01 0.01 -0.04 -0.07 0.13 0.02 9 6 -0.07 0.07 0.05 -0.03 0.04 -0.04 -0.05 0.03 0.00 10 1 -0.03 0.00 0.04 -0.01 -0.01 -0.04 -0.07 0.13 -0.02 11 1 0.16 -0.32 -0.11 0.13 -0.05 0.02 -0.10 0.03 0.00 12 1 -0.16 0.32 -0.11 -0.13 0.05 0.02 -0.10 0.03 0.00 13 6 0.08 -0.14 -0.02 -0.09 0.11 -0.01 0.03 -0.08 0.00 14 1 0.11 -0.22 -0.16 -0.09 0.40 0.13 0.01 -0.18 0.00 15 1 0.12 -0.20 0.18 -0.39 0.09 -0.18 0.14 -0.05 0.00 16 6 -0.08 0.14 -0.02 0.09 -0.11 -0.01 0.03 -0.08 0.00 17 1 -0.11 0.22 -0.16 0.09 -0.40 0.13 0.01 -0.18 0.00 18 1 -0.12 0.20 0.18 0.39 -0.09 -0.18 0.14 -0.05 0.00 19 8 0.10 -0.06 0.05 0.12 -0.09 -0.05 0.20 -0.14 -0.02 20 8 -0.10 0.06 0.05 -0.12 0.09 -0.05 0.20 -0.14 0.02 21 6 0.00 0.00 0.08 0.00 0.00 -0.01 -0.01 -0.06 0.00 22 1 0.00 0.00 0.17 0.00 0.00 0.11 -0.26 -0.23 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.09 -0.08 0.21 0.00 7 8 9 A" A' A' Frequencies -- 232.5529 264.5780 391.1673 Red. masses -- 4.1720 4.1078 3.2722 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0748 0.7799 3.5580 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 0.08 0.05 0.01 -0.05 0.16 -0.01 2 6 0.07 -0.07 0.06 0.09 0.05 0.01 0.04 -0.14 0.01 3 6 -0.07 0.07 0.06 0.09 0.05 -0.01 0.04 -0.14 -0.01 4 6 -0.03 0.05 -0.01 0.08 0.05 -0.01 -0.05 0.16 0.01 5 1 0.06 -0.08 -0.02 0.10 0.01 0.01 -0.16 0.33 0.02 6 1 -0.06 0.08 -0.02 0.10 0.01 -0.01 -0.16 0.33 -0.02 7 6 -0.03 -0.08 -0.18 -0.07 -0.08 -0.01 0.17 -0.11 0.00 8 1 -0.05 -0.15 -0.25 -0.02 -0.13 0.03 0.17 -0.16 -0.03 9 6 0.03 0.08 -0.18 -0.07 -0.08 0.01 0.17 -0.11 0.00 10 1 0.05 0.15 -0.25 -0.02 -0.13 -0.03 0.17 -0.16 0.03 11 1 -0.13 0.01 0.05 0.11 0.06 -0.01 0.08 -0.25 -0.03 12 1 0.13 -0.01 0.05 0.11 0.06 0.01 0.08 -0.25 0.03 13 6 0.06 -0.05 0.12 -0.07 0.24 0.00 -0.10 -0.01 0.01 14 1 0.04 -0.28 0.05 -0.03 0.43 0.00 -0.06 0.19 0.01 15 1 0.29 -0.02 0.21 -0.29 0.18 0.01 -0.30 -0.05 -0.02 16 6 -0.06 0.05 0.12 -0.07 0.24 0.00 -0.10 -0.01 -0.01 17 1 -0.04 0.28 0.05 -0.03 0.43 0.00 -0.06 0.19 -0.01 18 1 -0.29 0.02 0.21 -0.29 0.18 -0.01 -0.30 -0.05 0.02 19 8 0.04 -0.20 -0.05 0.00 -0.16 0.00 -0.04 0.05 0.01 20 8 -0.04 0.20 -0.05 0.00 -0.16 0.00 -0.04 0.05 -0.01 21 6 0.00 0.00 0.10 -0.03 -0.15 0.00 0.01 0.03 0.00 22 1 0.00 0.00 0.27 -0.08 -0.18 0.00 0.07 0.08 0.00 23 1 0.00 0.00 0.13 -0.05 -0.10 0.00 0.03 -0.02 0.00 10 11 12 A" A" A" Frequencies -- 527.5434 549.2863 582.5892 Red. masses -- 3.2819 5.4808 3.8360 Frc consts -- 0.5381 0.9743 0.7671 IR Inten -- 3.0243 0.0082 1.1305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.23 -0.03 0.20 0.07 0.18 -0.02 0.12 0.03 2 6 0.05 -0.09 0.02 0.16 0.08 0.06 0.04 -0.07 0.03 3 6 -0.05 0.09 0.02 -0.16 -0.08 0.06 -0.04 0.07 0.03 4 6 0.08 -0.23 -0.03 -0.20 -0.07 0.18 0.02 -0.12 0.03 5 1 -0.21 0.52 -0.08 0.31 0.04 0.02 -0.09 0.28 0.00 6 1 0.21 -0.52 -0.08 -0.31 -0.04 0.02 0.09 -0.28 0.00 7 6 -0.10 0.12 0.01 -0.02 0.01 -0.02 0.22 -0.20 -0.01 8 1 -0.03 0.05 0.05 -0.03 0.01 -0.04 0.34 -0.36 0.05 9 6 0.10 -0.12 0.01 0.02 -0.01 -0.02 -0.22 0.20 -0.01 10 1 0.03 -0.05 0.05 0.03 -0.01 -0.04 -0.34 0.36 0.05 11 1 0.02 -0.04 0.00 0.09 0.09 0.07 0.02 0.04 0.03 12 1 -0.02 0.04 0.00 -0.09 -0.09 0.07 -0.02 -0.04 0.03 13 6 0.01 0.01 -0.02 -0.14 -0.16 -0.21 0.00 0.03 -0.01 14 1 -0.01 -0.13 -0.05 -0.18 -0.25 -0.16 -0.01 -0.10 -0.03 15 1 0.20 0.07 -0.03 -0.06 -0.17 -0.13 0.16 0.06 -0.02 16 6 -0.01 -0.01 -0.02 0.14 0.16 -0.21 0.00 -0.03 -0.01 17 1 0.01 0.13 -0.05 0.18 0.25 -0.16 0.01 0.10 -0.03 18 1 -0.20 -0.07 -0.03 0.06 0.17 -0.13 -0.16 -0.06 -0.02 19 8 0.05 -0.03 0.01 0.01 -0.02 -0.01 -0.09 0.04 -0.01 20 8 -0.05 0.03 0.01 -0.01 0.02 -0.01 0.09 -0.04 -0.01 21 6 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 22 1 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 23 1 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 13 14 15 A' A' A' Frequencies -- 597.3808 700.9946 744.6070 Red. masses -- 5.4915 1.1697 6.5755 Frc consts -- 1.1546 0.3387 2.1480 IR Inten -- 2.4038 19.8507 1.5350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.08 0.03 0.01 -0.05 0.01 -0.01 0.03 0.00 2 6 -0.01 0.02 0.32 -0.01 0.01 -0.04 0.00 0.00 -0.01 3 6 -0.01 0.02 -0.32 -0.01 0.01 0.04 0.00 0.00 0.01 4 6 -0.22 -0.08 -0.03 0.01 -0.05 -0.01 -0.01 0.03 0.00 5 1 -0.08 -0.04 -0.22 -0.18 0.37 -0.04 0.09 -0.20 0.05 6 1 -0.08 -0.04 0.22 -0.18 0.37 0.04 0.09 -0.20 -0.05 7 6 0.08 -0.06 -0.02 0.02 0.01 -0.02 0.07 0.11 0.03 8 1 0.15 -0.20 -0.01 0.20 -0.25 0.06 -0.12 -0.01 -0.27 9 6 0.08 -0.06 0.02 0.02 0.01 0.02 0.07 0.11 -0.03 10 1 0.15 -0.20 0.01 0.20 -0.25 -0.06 -0.12 -0.01 0.27 11 1 0.01 0.08 -0.31 -0.21 0.40 0.10 0.07 -0.17 -0.02 12 1 0.01 0.08 0.31 -0.21 0.40 -0.10 0.07 -0.17 0.02 13 6 0.14 0.13 -0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 14 1 0.05 -0.08 0.04 0.00 0.00 -0.02 -0.01 -0.06 -0.02 15 1 0.21 0.09 0.10 0.00 0.00 0.00 0.06 0.01 0.03 16 6 0.14 0.13 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 17 1 0.05 -0.08 -0.04 0.00 0.00 0.02 -0.01 -0.06 0.02 18 1 0.21 0.09 -0.10 0.00 0.00 0.00 0.06 0.01 -0.03 19 8 -0.01 0.00 0.01 0.00 0.00 0.03 -0.01 0.01 0.39 20 8 -0.01 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.01 -0.39 21 6 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.07 -0.20 0.00 22 1 0.01 0.00 0.00 -0.02 -0.03 0.00 -0.27 -0.38 0.00 23 1 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.12 -0.08 0.00 16 17 18 A' A" A" Frequencies -- 781.1984 817.5886 818.3974 Red. masses -- 1.1467 1.6052 1.5518 Frc consts -- 0.4123 0.6322 0.6124 IR Inten -- 15.4291 0.8457 26.6866 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.08 -0.07 0.04 -0.03 -0.01 0.00 2 6 0.01 -0.01 0.04 0.02 -0.03 -0.06 -0.01 0.01 0.00 3 6 0.01 -0.01 -0.04 -0.02 0.03 -0.06 0.01 -0.01 0.00 4 6 0.02 -0.04 0.00 -0.08 0.07 0.04 0.03 0.01 0.00 5 1 -0.09 0.27 -0.08 -0.07 0.27 -0.01 0.00 -0.14 0.05 6 1 -0.09 0.27 0.08 0.07 -0.27 -0.01 0.00 0.14 0.05 7 6 0.00 -0.01 0.02 0.01 0.02 -0.04 0.03 0.12 -0.07 8 1 -0.33 0.38 -0.18 0.05 -0.01 -0.02 0.47 -0.40 0.20 9 6 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 -0.03 -0.12 -0.07 10 1 -0.33 0.38 0.18 -0.05 0.01 -0.02 -0.47 0.40 0.20 11 1 -0.03 0.12 -0.02 0.29 -0.49 -0.14 0.01 -0.02 0.00 12 1 -0.03 0.12 0.02 -0.29 0.49 -0.14 -0.01 0.02 0.00 13 6 0.03 -0.02 -0.02 0.00 0.06 0.02 -0.01 -0.04 0.00 14 1 0.02 0.19 0.10 -0.04 -0.10 0.02 0.00 0.06 0.02 15 1 -0.20 -0.05 -0.10 0.15 0.10 0.01 -0.11 -0.07 0.02 16 6 0.03 -0.02 0.02 0.00 -0.06 0.02 0.01 0.04 0.00 17 1 0.02 0.19 -0.10 0.04 0.10 0.02 0.00 -0.06 0.02 18 1 -0.20 -0.05 0.10 -0.15 -0.10 0.01 0.11 0.07 0.02 19 8 0.00 0.00 0.01 0.02 0.03 0.04 -0.01 -0.01 0.03 20 8 0.00 0.00 -0.01 -0.02 -0.03 0.04 0.01 0.01 0.03 21 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 23 1 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 19 20 21 A' A' A" Frequencies -- 837.5994 849.3895 866.7995 Red. masses -- 1.9909 1.6201 3.8457 Frc consts -- 0.8230 0.6886 1.7024 IR Inten -- 0.6359 1.7941 11.9670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.01 -0.01 -0.04 -0.01 0.03 -0.04 0.01 2 6 -0.05 -0.01 -0.07 -0.01 -0.06 -0.06 0.00 0.01 -0.03 3 6 -0.05 -0.01 0.07 -0.01 -0.06 0.06 0.00 -0.01 -0.03 4 6 -0.06 -0.02 0.01 -0.01 -0.04 0.01 -0.03 0.04 0.01 5 1 -0.05 -0.09 0.02 -0.19 0.26 0.01 -0.05 0.14 -0.01 6 1 -0.05 -0.09 -0.02 -0.19 0.26 -0.01 0.05 -0.14 -0.01 7 6 0.00 0.01 0.00 0.01 -0.01 0.00 -0.09 -0.01 0.20 8 1 0.09 -0.10 0.06 -0.15 0.17 -0.10 0.16 -0.31 0.38 9 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.09 0.01 0.20 10 1 0.09 -0.10 -0.06 -0.15 0.17 0.10 -0.16 0.31 0.38 11 1 -0.12 -0.17 0.06 0.00 -0.23 0.04 0.11 -0.21 -0.06 12 1 -0.12 -0.17 -0.06 0.00 -0.23 -0.04 -0.11 0.21 -0.06 13 6 0.13 0.02 0.12 0.02 0.11 0.08 -0.01 0.01 0.00 14 1 0.08 0.34 0.41 0.06 -0.18 -0.16 -0.01 -0.02 0.00 15 1 -0.22 0.04 -0.18 0.29 0.09 0.31 0.04 0.02 0.01 16 6 0.13 0.02 -0.12 0.02 0.11 -0.08 0.01 -0.01 0.00 17 1 0.08 0.34 -0.41 0.06 -0.18 0.16 0.01 0.02 0.00 18 1 -0.22 0.04 0.18 0.29 0.09 -0.31 -0.04 -0.02 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.15 -0.13 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.15 -0.13 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 22 1 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 22 23 24 A" A' A" Frequencies -- 925.8634 961.4671 961.7353 Red. masses -- 2.1420 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6572 0.1778 0.7990 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 -0.01 0.05 0.02 -0.03 -0.12 -0.04 2 6 0.03 0.08 0.13 0.01 -0.08 0.00 0.00 0.02 0.10 3 6 -0.03 -0.08 0.13 0.01 -0.08 0.00 0.00 -0.02 0.10 4 6 -0.05 -0.02 -0.04 -0.01 0.05 -0.02 0.03 0.12 -0.04 5 1 0.24 -0.10 -0.23 0.14 -0.31 0.09 -0.32 0.53 -0.12 6 1 -0.24 0.10 -0.23 0.14 -0.31 -0.09 0.32 -0.53 -0.12 7 6 0.00 0.02 -0.01 0.03 0.00 -0.03 0.02 0.00 -0.01 8 1 0.06 -0.05 0.03 -0.12 0.09 -0.16 0.01 0.03 0.00 9 6 0.00 -0.02 -0.01 0.03 0.00 0.03 -0.02 0.00 -0.01 10 1 -0.06 0.05 0.03 -0.12 0.09 0.16 -0.01 -0.03 0.00 11 1 -0.08 -0.26 0.11 -0.35 0.40 0.08 -0.11 0.05 0.11 12 1 0.08 0.26 0.11 -0.35 0.40 -0.08 0.11 -0.05 0.11 13 6 0.11 0.10 -0.04 0.01 0.02 0.04 -0.01 -0.07 -0.04 14 1 0.21 0.21 -0.25 0.03 -0.01 -0.03 0.03 0.09 -0.06 15 1 0.12 0.16 -0.21 0.01 -0.02 0.15 -0.11 -0.08 -0.07 16 6 -0.11 -0.10 -0.04 0.01 0.02 -0.04 0.01 0.07 -0.04 17 1 -0.21 -0.21 -0.25 0.03 -0.01 0.03 -0.03 -0.09 -0.06 18 1 -0.12 -0.16 -0.21 0.01 -0.02 -0.15 0.11 0.08 -0.07 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 20 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.01 21 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 22 1 0.00 0.00 0.02 0.01 0.02 0.00 0.00 0.00 0.02 23 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 25 26 27 A" A" A' Frequencies -- 972.1414 1008.1394 1016.9112 Red. masses -- 3.5434 1.7772 5.8213 Frc consts -- 1.9730 1.0642 3.5468 IR Inten -- 62.0421 6.3552 2.2926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.10 0.00 -0.06 0.03 -0.01 0.04 2 6 0.01 0.00 0.04 0.02 -0.06 0.08 -0.02 0.03 0.02 3 6 -0.01 0.00 0.04 -0.02 0.06 0.08 -0.02 0.03 -0.02 4 6 0.02 0.02 -0.02 0.10 0.00 -0.06 0.03 -0.01 -0.04 5 1 -0.02 -0.01 -0.02 0.01 -0.33 0.04 -0.02 0.08 0.05 6 1 0.02 0.01 -0.02 -0.01 0.33 0.04 -0.02 0.08 -0.05 7 6 -0.08 -0.05 0.00 0.02 -0.02 0.02 0.18 0.21 -0.04 8 1 -0.15 -0.38 -0.25 -0.07 0.12 -0.01 0.13 0.22 -0.12 9 6 0.08 0.05 0.00 -0.02 0.02 0.02 0.18 0.21 0.04 10 1 0.15 0.38 -0.25 0.07 -0.12 -0.01 0.13 0.22 0.12 11 1 0.00 -0.07 0.03 0.25 -0.51 -0.01 -0.04 -0.12 -0.05 12 1 0.00 0.07 0.03 -0.25 0.51 -0.01 -0.04 -0.12 0.05 13 6 -0.01 -0.03 -0.02 -0.06 -0.06 -0.03 -0.01 -0.02 0.03 14 1 0.00 0.02 -0.03 -0.07 -0.04 0.00 -0.05 -0.05 0.09 15 1 -0.02 -0.02 -0.03 -0.05 -0.05 -0.05 0.02 0.01 -0.04 16 6 0.01 0.03 -0.02 0.06 0.06 -0.03 -0.01 -0.02 -0.03 17 1 0.00 -0.02 -0.03 0.07 0.04 0.00 -0.05 -0.05 -0.09 18 1 0.02 0.02 -0.03 0.05 0.05 -0.05 0.02 0.01 0.04 19 8 0.02 -0.06 0.17 0.00 0.01 -0.02 -0.07 0.00 -0.18 20 8 -0.02 0.06 0.17 0.00 -0.01 -0.02 -0.07 0.00 0.18 21 6 0.00 0.00 -0.35 0.00 0.00 0.03 -0.14 -0.39 0.00 22 1 0.00 0.00 -0.23 0.00 0.00 0.01 -0.20 -0.42 0.00 23 1 0.00 0.00 -0.50 0.00 0.00 0.05 -0.16 -0.32 0.00 28 29 30 A' A" A' Frequencies -- 1024.9507 1051.8563 1072.3262 Red. masses -- 2.8540 2.0157 1.8905 Frc consts -- 1.7665 1.3140 1.2808 IR Inten -- 4.6096 5.3932 82.6395 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.12 0.05 0.04 0.02 -0.01 0.01 -0.03 2 6 -0.04 0.04 0.14 0.04 -0.08 -0.04 0.01 -0.04 0.01 3 6 -0.04 0.04 -0.14 -0.04 0.08 -0.04 0.01 -0.04 -0.01 4 6 0.13 0.01 -0.12 -0.05 -0.04 0.02 -0.01 0.01 0.03 5 1 0.07 0.17 0.11 0.04 0.06 0.02 0.05 -0.03 -0.10 6 1 0.07 0.17 -0.11 -0.04 -0.06 0.02 0.05 -0.03 0.10 7 6 -0.03 -0.02 0.02 -0.01 -0.03 0.01 -0.05 -0.06 0.10 8 1 0.04 -0.05 0.10 -0.03 -0.01 -0.01 0.16 0.27 0.52 9 6 -0.03 -0.02 -0.02 0.01 0.03 0.01 -0.05 -0.06 -0.10 10 1 0.04 -0.05 -0.10 0.03 0.01 -0.01 0.16 0.27 -0.52 11 1 -0.33 -0.19 -0.16 0.08 -0.12 -0.07 -0.06 0.13 0.02 12 1 -0.33 -0.19 0.16 -0.08 0.12 -0.07 -0.06 0.13 -0.02 13 6 -0.05 -0.03 0.15 0.14 -0.10 0.01 0.01 0.01 0.01 14 1 -0.14 -0.18 0.30 0.19 0.40 0.13 0.04 0.02 -0.05 15 1 -0.05 -0.04 0.18 -0.40 -0.21 -0.05 -0.04 -0.05 0.14 16 6 -0.05 -0.03 -0.15 -0.14 0.10 0.01 0.01 0.01 -0.01 17 1 -0.14 -0.18 -0.30 -0.19 -0.40 0.13 0.04 0.02 0.05 18 1 -0.05 -0.04 -0.18 0.40 0.21 -0.05 -0.04 -0.05 -0.14 19 8 0.01 0.01 0.02 0.01 0.01 0.00 0.03 0.09 0.00 20 8 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.03 0.09 0.00 21 6 0.02 0.03 0.00 0.00 0.00 0.01 -0.01 -0.13 0.00 22 1 0.01 0.03 0.00 0.00 0.00 -0.04 -0.11 -0.20 0.00 23 1 0.01 0.04 0.00 0.00 0.00 0.00 -0.05 0.05 0.00 31 32 33 A" A' A' Frequencies -- 1080.1787 1111.3768 1163.9845 Red. masses -- 3.0186 1.7462 1.5060 Frc consts -- 2.0751 1.2707 1.2021 IR Inten -- 1.4133 4.7879 9.4858 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 -0.01 -0.10 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.06 0.04 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 -0.01 0.06 0.04 0.00 0.00 -0.01 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.01 0.10 0.00 0.00 0.00 5 1 0.03 0.02 -0.02 0.16 0.04 -0.46 0.02 0.00 -0.03 6 1 -0.03 -0.02 -0.02 0.16 0.04 0.46 0.02 0.00 0.03 7 6 0.18 0.13 0.00 0.01 0.02 -0.01 0.01 0.02 0.03 8 1 -0.07 0.60 -0.07 -0.02 -0.05 -0.08 0.07 0.08 0.13 9 6 -0.18 -0.13 0.00 0.01 0.02 0.01 0.01 0.02 -0.03 10 1 0.07 -0.60 -0.07 -0.02 -0.05 0.08 0.07 0.08 -0.13 11 1 0.02 0.02 -0.01 0.24 0.19 0.02 -0.05 -0.01 0.00 12 1 -0.02 -0.02 -0.01 0.24 0.19 -0.02 -0.05 -0.01 0.00 13 6 0.02 0.00 0.00 -0.04 -0.03 0.11 0.00 0.00 0.00 14 1 0.01 0.03 0.03 -0.08 -0.11 0.18 0.02 0.02 -0.04 15 1 -0.05 -0.01 -0.03 -0.07 -0.08 0.24 -0.01 -0.01 0.02 16 6 -0.02 0.00 0.00 -0.04 -0.03 -0.11 0.00 0.00 0.00 17 1 -0.01 -0.03 0.03 -0.08 -0.11 -0.18 0.02 0.02 0.04 18 1 0.05 0.01 -0.03 -0.07 -0.08 -0.24 -0.01 -0.01 -0.02 19 8 -0.09 -0.12 0.05 0.00 -0.01 0.00 0.04 -0.03 0.02 20 8 0.09 0.12 0.05 0.00 -0.01 0.00 0.04 -0.03 -0.02 21 6 0.00 0.00 -0.14 0.00 0.01 0.00 -0.18 0.04 0.00 22 1 0.00 0.00 0.28 0.02 0.03 0.00 0.42 0.46 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.71 0.00 34 35 36 A' A" A' Frequencies -- 1187.6582 1191.3307 1198.8186 Red. masses -- 1.1798 1.1627 1.9755 Frc consts -- 0.9805 0.9723 1.6727 IR Inten -- 65.5548 0.0072 235.2509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.02 0.00 0.03 0.01 0.00 0.00 2 6 0.02 0.00 0.00 0.06 0.02 -0.04 0.00 0.01 0.00 3 6 0.02 0.00 0.00 -0.06 -0.02 -0.04 0.00 0.01 0.00 4 6 -0.01 -0.01 -0.02 0.02 0.00 0.03 0.01 0.00 0.00 5 1 -0.22 -0.06 0.37 -0.21 -0.06 0.36 0.13 0.03 -0.21 6 1 -0.22 -0.06 -0.37 0.21 0.06 0.36 0.13 0.03 0.21 7 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.06 -0.04 8 1 -0.07 -0.03 -0.06 -0.01 0.03 0.00 -0.20 -0.36 -0.35 9 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.06 -0.06 0.04 10 1 -0.07 -0.03 0.06 0.01 -0.03 0.00 -0.20 -0.36 0.35 11 1 0.34 0.22 0.02 -0.49 -0.24 -0.05 -0.19 -0.13 -0.01 12 1 0.34 0.22 -0.02 0.49 0.24 -0.05 -0.19 -0.13 0.01 13 6 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.14 -0.14 0.28 0.03 0.02 -0.07 0.05 0.05 -0.12 15 1 0.04 0.03 -0.01 0.02 0.04 -0.09 0.02 0.04 -0.10 16 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.14 -0.28 -0.03 -0.02 -0.07 0.05 0.05 0.12 18 1 0.04 0.03 0.01 -0.02 -0.04 -0.09 0.02 0.04 0.10 19 8 0.03 0.04 0.00 0.00 0.00 0.00 0.08 0.11 -0.03 20 8 0.03 0.04 0.00 0.00 0.00 0.00 0.08 0.11 0.03 21 6 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.06 -0.11 0.00 22 1 0.05 0.03 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 23 1 -0.02 -0.12 0.00 0.00 0.00 -0.01 -0.04 -0.17 0.00 37 38 39 A" A' A" Frequencies -- 1212.6389 1233.9275 1290.5970 Red. masses -- 1.0771 1.1030 1.0922 Frc consts -- 0.9332 0.9895 1.0718 IR Inten -- 0.3223 4.8198 3.6953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.04 0.01 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 -0.03 0.04 -0.01 0.01 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 5 1 0.00 0.00 -0.01 -0.09 -0.02 0.17 0.01 -0.01 -0.02 6 1 0.00 0.00 -0.01 -0.09 -0.02 -0.17 -0.01 0.01 -0.02 7 6 -0.03 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 8 1 0.02 0.03 0.08 -0.01 -0.11 -0.06 0.04 0.03 0.06 9 6 0.03 0.02 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 10 1 -0.02 -0.03 0.08 -0.01 -0.11 0.06 -0.04 -0.03 0.06 11 1 0.00 0.00 0.00 0.13 0.00 -0.02 0.01 0.02 0.01 12 1 0.00 0.00 0.00 0.13 0.00 0.02 -0.01 -0.02 0.01 13 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.03 -0.04 0.00 14 1 0.00 0.00 0.00 0.15 0.15 -0.22 -0.14 -0.09 0.42 15 1 0.00 0.00 0.00 -0.28 -0.25 0.43 0.15 0.16 -0.48 16 6 0.00 0.00 0.00 0.03 -0.02 0.00 -0.03 0.04 0.00 17 1 0.00 0.00 0.00 0.15 0.15 0.22 0.14 0.09 0.42 18 1 0.00 0.00 0.00 -0.28 -0.25 -0.43 -0.15 -0.16 -0.48 19 8 -0.03 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 20 8 0.03 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 23 1 0.00 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 40 41 42 A" A' A" Frequencies -- 1305.0064 1324.0238 1370.2938 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5257 9.8494 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 0.05 0.02 0.01 -0.03 2 6 0.00 0.00 0.00 0.08 0.06 0.02 0.03 0.01 -0.01 3 6 0.00 0.00 0.00 0.08 0.06 -0.02 -0.03 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.06 -0.02 -0.05 -0.02 -0.01 -0.03 5 1 0.01 0.00 -0.01 -0.12 -0.04 0.14 -0.13 -0.03 0.23 6 1 -0.01 0.00 -0.01 -0.12 -0.04 -0.14 0.13 0.03 0.23 7 6 -0.05 -0.06 -0.06 0.00 -0.02 -0.03 0.00 0.00 0.00 8 1 0.22 0.36 0.46 0.02 0.14 0.07 0.00 0.01 0.00 9 6 0.05 0.06 -0.06 0.00 -0.02 0.03 0.00 0.00 0.00 10 1 -0.22 -0.36 0.46 0.02 0.14 -0.07 0.00 -0.01 0.00 11 1 -0.01 0.00 0.00 0.03 0.06 -0.02 0.28 0.16 -0.01 12 1 0.01 0.00 0.00 0.03 0.06 0.02 -0.28 -0.16 -0.01 13 6 -0.01 0.00 0.00 -0.05 -0.06 0.13 -0.05 -0.05 0.08 14 1 0.02 0.00 -0.07 0.23 0.23 -0.42 0.17 0.18 -0.35 15 1 -0.03 -0.02 0.06 0.14 0.13 -0.27 0.13 0.13 -0.29 16 6 0.01 0.00 0.00 -0.05 -0.06 -0.13 0.05 0.05 0.08 17 1 -0.02 0.00 -0.07 0.23 0.23 0.42 -0.17 -0.18 -0.35 18 1 0.03 0.02 0.06 0.14 0.13 0.27 -0.13 -0.13 -0.29 19 8 -0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.01 0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.40 0.01 0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 43 44 45 A" A" A' Frequencies -- 1405.1449 1459.6094 1461.2356 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6899 3.5774 IR Inten -- 2.7881 5.4382 58.7115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 0.00 0.00 0.00 0.05 0.01 -0.09 2 6 -0.08 -0.06 -0.04 0.00 0.00 0.00 -0.05 -0.06 0.06 3 6 0.08 0.06 -0.04 0.00 0.00 0.00 -0.05 -0.06 -0.06 4 6 0.02 0.00 0.06 0.00 0.00 0.00 0.05 0.01 0.09 5 1 0.25 0.06 -0.40 -0.01 0.00 0.01 -0.08 0.01 0.12 6 1 -0.25 -0.06 -0.40 0.01 0.00 0.01 -0.08 0.01 -0.12 7 6 0.00 0.00 0.00 -0.04 -0.05 -0.03 0.01 0.07 0.23 8 1 0.00 0.00 0.00 0.05 0.10 0.15 -0.17 -0.41 -0.16 9 6 0.00 0.00 0.00 0.04 0.05 -0.03 0.01 0.07 -0.23 10 1 0.00 0.00 0.00 -0.05 -0.10 0.15 -0.17 -0.41 0.16 11 1 -0.32 -0.15 -0.05 0.01 0.01 0.00 0.10 0.18 -0.04 12 1 0.32 0.15 -0.05 -0.01 -0.01 0.00 0.10 0.18 0.04 13 6 -0.06 -0.06 0.05 0.00 0.00 0.00 0.00 0.01 0.07 14 1 0.08 0.11 -0.23 0.00 -0.01 0.00 0.10 0.02 -0.20 15 1 0.09 0.06 -0.18 -0.01 -0.01 0.01 0.05 0.12 -0.24 16 6 0.06 0.06 0.05 0.00 0.00 0.00 0.00 0.01 -0.07 17 1 -0.08 -0.11 -0.23 0.00 0.01 0.00 0.10 0.02 0.20 18 1 -0.09 -0.06 -0.18 0.01 0.01 0.01 0.05 0.12 0.24 19 8 0.00 0.00 0.00 0.02 0.04 0.02 -0.01 -0.02 -0.03 20 8 0.00 0.00 0.00 -0.02 -0.04 0.02 -0.01 -0.02 0.03 21 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.03 0.02 0.00 22 1 0.00 0.00 0.03 0.00 0.00 0.69 -0.07 -0.05 0.00 23 1 0.00 0.00 0.04 0.00 0.00 0.65 0.03 -0.01 0.00 46 47 48 A' A" A' Frequencies -- 1483.5690 1518.1591 1539.0028 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6911 0.8050 9.8792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.12 -0.02 -0.01 0.01 -0.02 0.00 0.04 2 6 0.13 0.06 0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 3 6 0.13 0.06 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 4 6 -0.04 -0.02 0.12 0.02 0.01 0.01 -0.02 0.00 -0.04 5 1 -0.26 -0.07 0.25 0.02 0.00 -0.06 0.02 0.00 -0.03 6 1 -0.26 -0.07 -0.25 -0.02 0.00 -0.06 0.02 0.00 0.03 7 6 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 8 1 -0.04 -0.04 -0.02 0.00 -0.02 -0.01 -0.05 -0.07 -0.03 9 6 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 10 1 -0.04 -0.04 0.02 0.00 0.02 -0.01 -0.05 -0.07 0.03 11 1 -0.48 -0.22 -0.01 0.02 0.01 -0.01 -0.01 -0.02 0.01 12 1 -0.48 -0.22 0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 13 6 -0.01 -0.01 -0.03 0.03 0.03 0.04 -0.04 -0.04 -0.04 14 1 -0.09 -0.11 0.10 0.01 -0.45 -0.21 -0.02 0.44 0.23 15 1 -0.08 -0.06 0.07 -0.43 -0.01 -0.24 0.42 0.00 0.25 16 6 -0.01 -0.01 0.03 -0.03 -0.03 0.04 -0.04 -0.04 0.04 17 1 -0.09 -0.11 -0.10 -0.01 0.45 -0.21 -0.02 0.44 -0.23 18 1 -0.08 -0.06 -0.07 0.43 0.01 -0.24 0.42 0.00 -0.25 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 1 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 49 50 51 A' A' A" Frequencies -- 1568.9640 1573.4279 1613.1508 Red. masses -- 2.6792 1.2377 3.8025 Frc consts -- 3.8858 1.8054 5.8301 IR Inten -- 18.6567 1.1520 1.7839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.18 0.02 0.00 -0.05 0.21 0.07 -0.12 2 6 0.09 0.03 -0.08 -0.02 -0.01 0.02 -0.21 -0.08 0.09 3 6 0.09 0.03 0.08 -0.02 -0.01 -0.02 0.21 0.08 0.09 4 6 -0.09 -0.02 -0.18 0.02 0.00 0.05 -0.21 -0.07 -0.12 5 1 0.13 0.01 -0.17 -0.03 0.00 0.04 -0.09 0.00 0.44 6 1 0.13 0.01 0.17 -0.03 0.00 -0.04 0.09 0.00 0.44 7 6 0.01 0.00 0.13 -0.01 -0.01 -0.05 0.00 0.01 0.00 8 1 -0.13 -0.08 -0.05 0.04 0.04 0.02 0.02 -0.02 0.01 9 6 0.01 0.00 -0.13 -0.01 -0.01 0.05 0.00 -0.01 0.00 10 1 -0.13 -0.08 0.05 0.04 0.04 -0.02 -0.02 0.02 0.01 11 1 0.00 -0.03 0.08 0.00 0.01 -0.02 -0.24 -0.15 0.10 12 1 0.00 -0.03 -0.08 0.00 0.01 0.02 0.24 0.15 0.10 13 6 0.01 0.02 -0.02 0.00 0.00 0.01 -0.03 -0.02 -0.01 14 1 -0.06 -0.31 -0.01 0.02 0.07 0.00 -0.07 -0.21 0.00 15 1 -0.26 -0.06 -0.04 0.06 0.01 0.00 -0.13 -0.03 -0.05 16 6 0.01 0.02 0.02 0.00 0.00 -0.01 0.03 0.02 -0.01 17 1 -0.06 -0.31 0.01 0.02 0.07 0.00 0.07 0.21 0.00 18 1 -0.26 -0.06 0.04 0.06 0.01 0.00 0.13 0.03 -0.05 19 8 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.03 0.06 0.00 0.03 0.08 0.00 0.00 0.00 0.00 22 1 -0.36 -0.24 0.00 -0.57 -0.38 0.00 0.00 0.00 0.00 23 1 0.13 -0.39 0.00 0.19 -0.66 0.00 0.00 0.00 0.00 52 53 54 A' A" A' Frequencies -- 2966.6350 3016.5023 3032.3296 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5605 5.6902 5.7450 IR Inten -- 203.6878 36.2159 76.5048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 13 6 0.00 0.00 0.00 0.02 0.04 0.03 -0.02 -0.03 -0.03 14 1 -0.01 0.00 0.00 -0.36 0.09 -0.13 0.42 -0.10 0.15 15 1 0.00 -0.01 0.00 0.15 -0.53 -0.18 -0.14 0.49 0.16 16 6 0.00 0.00 0.00 -0.02 -0.04 0.03 -0.02 -0.03 0.03 17 1 -0.01 0.00 0.00 0.36 -0.09 -0.13 0.42 -0.10 -0.15 18 1 0.00 -0.01 0.00 -0.15 0.53 -0.18 -0.14 0.49 -0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.58 -0.79 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 1 -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A" A' A' Frequencies -- 3033.4198 3058.2857 3111.6132 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2509 IR Inten -- 3.7184 54.7709 40.9531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 6 -0.05 0.04 -0.01 -0.05 0.04 0.00 0.00 0.00 0.00 14 1 0.54 -0.11 0.21 0.49 -0.10 0.19 0.00 0.00 0.00 15 1 0.08 -0.36 -0.13 0.10 -0.42 -0.15 0.00 0.00 0.00 16 6 0.05 -0.04 -0.01 -0.05 0.04 0.00 0.00 0.00 0.00 17 1 -0.54 0.11 0.21 0.49 -0.10 -0.19 0.00 0.00 0.00 18 1 -0.08 0.36 -0.13 0.10 -0.42 0.15 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.96 -0.22 0.00 58 59 60 A" A' A" Frequencies -- 3160.3555 3163.3316 3182.8157 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0174 2.4041 29.6709 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.04 -0.02 -0.02 2 6 0.00 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 3 6 0.00 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 4 6 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.04 0.02 -0.02 5 1 -0.24 -0.13 -0.16 0.16 0.08 0.11 0.49 0.26 0.31 6 1 0.24 0.13 -0.16 0.16 0.08 -0.11 -0.49 -0.26 0.31 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.08 0.62 0.03 -0.09 0.67 0.02 -0.04 0.31 12 1 -0.03 0.08 0.62 0.03 -0.09 -0.67 -0.02 0.04 0.31 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.00 0.01 0.03 0.00 0.01 0.01 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.00 0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A' A" A' Frequencies -- 3198.6486 3240.2042 3259.5874 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9026 IR Inten -- 25.2829 0.3596 8.2342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.52 0.27 0.34 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.52 0.27 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 0.02 -0.04 -0.04 -0.02 0.04 8 1 0.00 0.00 0.00 -0.52 -0.21 0.43 0.51 0.20 -0.44 9 6 0.00 0.00 0.00 -0.04 -0.02 -0.04 -0.04 -0.02 -0.04 10 1 0.00 0.00 0.00 0.52 0.21 0.43 0.51 0.20 0.44 11 1 -0.01 0.03 -0.20 0.00 0.00 0.01 0.00 0.00 0.01 12 1 -0.01 0.03 0.20 0.00 0.00 0.01 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.854431806.418791945.94444 X -0.02682 0.00000 0.99964 Y 0.99964 0.00000 0.02682 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95349 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507889.3 (Joules/Mol) 121.38845 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 160.30 189.69 233.97 241.44 (Kelvin) 334.59 380.67 562.80 759.02 790.30 838.21 859.50 1008.57 1071.32 1123.97 1176.33 1177.49 1205.12 1222.08 1247.13 1332.11 1383.33 1383.72 1398.69 1450.49 1463.11 1474.67 1513.38 1542.84 1554.13 1599.02 1674.71 1708.77 1714.06 1724.83 1744.71 1775.34 1856.88 1877.61 1904.97 1971.54 2021.69 2100.05 2102.39 2134.52 2184.29 2214.28 2257.39 2263.81 2320.96 4268.32 4340.07 4362.84 4364.41 4400.19 4476.91 4547.04 4551.32 4579.36 4602.14 4661.93 4689.81 Zero-point correction= 0.193445 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158441 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332145 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.670 95.626 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.708 25.094 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.244 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.625 1.882 2.460 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132529D-72 -72.877690 -167.807082 Total V=0 0.126055D+17 16.100560 37.072909 Vib (Bot) 0.278682D-86 -86.554892 -199.300003 Vib (Bot) 1 0.313203D+01 0.495825 1.141680 Vib (Bot) 2 0.183774D+01 0.264283 0.608534 Vib (Bot) 3 0.154555D+01 0.189084 0.435382 Vib (Bot) 4 0.124218D+01 0.094186 0.216871 Vib (Bot) 5 0.120178D+01 0.079825 0.183803 Vib (Bot) 6 0.845990D+00 -0.072635 -0.167248 Vib (Bot) 7 0.732454D+00 -0.135219 -0.311354 Vib (Bot) 8 0.458579D+00 -0.338586 -0.779623 Vib (Bot) 9 0.303851D+00 -0.517339 -1.191217 Vib (Bot) 10 0.285898D+00 -0.543788 -1.252119 Vib (Bot) 11 0.260882D+00 -0.583556 -1.343688 Vib (Bot) 12 0.250631D+00 -0.600966 -1.383775 Vib (V=0) 0.265068D+03 2.423358 5.579987 Vib (V=0) 1 0.367169D+01 0.564865 1.300651 Vib (V=0) 2 0.240454D+01 0.381032 0.877359 Vib (V=0) 3 0.212442D+01 0.327240 0.753498 Vib (V=0) 4 0.183904D+01 0.264590 0.609242 Vib (V=0) 5 0.180164D+01 0.255669 0.588699 Vib (V=0) 6 0.148270D+01 0.171053 0.393865 Vib (V=0) 7 0.138684D+01 0.142027 0.327029 Vib (V=0) 8 0.117845D+01 0.071311 0.164200 Vib (V=0) 9 0.108509D+01 0.035464 0.081659 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026928 0.062005 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645093D+06 5.809623 13.377150 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001434 0.000000063 0.000000083 2 6 -0.000000046 0.000000093 -0.000000568 3 6 -0.000000046 -0.000000093 -0.000000568 4 6 0.000001434 -0.000000063 0.000000083 5 1 0.000001272 0.000000030 -0.000000067 6 1 0.000001272 -0.000000030 -0.000000067 7 6 0.000003890 -0.000001625 0.000001367 8 1 -0.000001193 -0.000000222 0.000000465 9 6 0.000003890 0.000001625 0.000001367 10 1 -0.000001193 0.000000222 0.000000465 11 1 0.000000294 -0.000000030 -0.000000563 12 1 0.000000294 0.000000030 -0.000000563 13 6 -0.000000536 -0.000000352 -0.000001220 14 1 -0.000000814 -0.000000076 -0.000000836 15 1 -0.000000198 -0.000000019 -0.000001560 16 6 -0.000000536 0.000000352 -0.000001220 17 1 -0.000000814 0.000000076 -0.000000836 18 1 -0.000000198 0.000000019 -0.000001560 19 8 -0.000006492 -0.000002051 -0.000004211 20 8 -0.000006492 0.000002051 -0.000004211 21 6 0.000001812 0.000000000 0.000008741 22 1 0.000002006 0.000000000 0.000002404 23 1 0.000000959 0.000000000 0.000003075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008741 RMS 0.000002054 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d)|C9H12O2|JA1915|01- Nov-2017|0||# opt=(calcall,ts,noeigen) freq b3lyp/6-31g(d) geom=connec tivity integral=grid=ultrafine pop=full gfprint||Title Card Required|| 0,1|C,0.7854168848,-0.7057175557,1.5291315726|C,1.1079083229,-1.366392 8433,0.357994449|C,1.1079073839,1.3663929659,0.3579964529|C,0.78541639 98,0.7057157391,1.5291326076|H,0.3187157212,-1.2453407149,2.3493341802 |H,0.3187148654,1.2453373746,2.3493360066|C,-0.716680977,-0.6917019084 ,-0.8709579139|H,-0.3888601572,-1.3462379109,-1.6669185767|C,-0.716681 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49,0.00000205,0.00000421,0.00000649,-0.00000205,0.00000421,-0.00000181 ,0.,-0.00000874,-0.00000201,0.,-0.00000240,-0.00000096,0.,-0.00000307| ||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 1 hours 17 minutes 11.0 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 17:31:00 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\EndoafterfreezeB3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7854168848,-0.7057175557,1.5291315726 C,0,1.1079083229,-1.3663928433,0.357994449 C,0,1.1079073839,1.3663929659,0.3579964529 C,0,0.7854163998,0.7057157391,1.5291326076 H,0,0.3187157212,-1.2453407149,2.3493341802 H,0,0.3187148654,1.2453373746,2.3493360066 C,0,-0.716680977,-0.6917019084,-0.8709579139 H,0,-0.3888601572,-1.3462379109,-1.6669185767 C,0,-0.7166814524,0.6917025794,-0.8709568995 H,0,-0.3888610824,1.3462399745,-1.6669166023 H,0,0.9704970741,2.4453389788,0.3054988613 H,0,0.9704987546,-2.4453388737,0.3054952751 C,0,2.1155567292,0.7788318817,-0.608190794 H,0,1.9441823475,1.1717686819,-1.6193981099 H,0,3.1128872392,1.1398805206,-0.3215378004 C,0,2.1155572645,-0.7788296496,-0.6081919362 H,0,1.9441831527,-1.1717650847,-1.6193998283 H,0,3.1128880226,-1.1398780236,-0.3215394721 O,0,-1.7803933518,-1.1440179308,-0.0937724278 O,0,-1.7803941381,1.144016731,-0.09377075 C,0,-2.5788300066,-0.0000010705,0.1737624167 H,0,-3.4673053224,-0.0000008946,-0.4824479752 H,0,-2.8777516698,-0.0000019445,1.2256752833 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.301 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5413 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1309 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.762 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3148 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0003 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6692 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4808 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1914 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9486 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3148 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0003 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.6692 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4808 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1914 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9486 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5413 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.762 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1309 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5826 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0505 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2593 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2479 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4647 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9496 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0505 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5826 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.2593 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.2479 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9496 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 116.4647 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.1646 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.0582 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8254 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3238 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9627 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1843 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8254 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.1646 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.0582 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9627 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1843 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3238 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 105.8314 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 105.8314 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2894 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8913 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5607 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8913 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5607 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5853 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0253 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1565 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2858 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6762 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4551 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0127 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7556 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7556 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1703 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.0964 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3747 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0391 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2275 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7565 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1579 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5754 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0464 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5392 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1544 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2729 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5234 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.0917 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6645 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.1936 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.5784 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.9944 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0253 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6762 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1565 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4551 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2858 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0127 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.0964 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1703 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.3747 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2275 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0391 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.7565 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5754 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1579 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0464 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1544 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2729 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5392 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.0917 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6645 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5234 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.5784 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.9944 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.1936 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5777 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.8846 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5777 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 148.5378 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.8846 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -148.5378 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 123.8246 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -141.5929 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 10.7546 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -123.8246 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -10.7546 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 141.5929 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.1778 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.1677 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.1778 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.6545 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.1677 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.6545 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -17.3211 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 102.1225 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -136.1844 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 17.3211 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -102.1225 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 136.1844 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785417 -0.705718 1.529132 2 6 0 1.107908 -1.366393 0.357994 3 6 0 1.107907 1.366393 0.357996 4 6 0 0.785416 0.705716 1.529133 5 1 0 0.318716 -1.245341 2.349334 6 1 0 0.318715 1.245337 2.349336 7 6 0 -0.716681 -0.691702 -0.870958 8 1 0 -0.388860 -1.346238 -1.666919 9 6 0 -0.716681 0.691703 -0.870957 10 1 0 -0.388861 1.346240 -1.666917 11 1 0 0.970497 2.445339 0.305499 12 1 0 0.970499 -2.445339 0.305495 13 6 0 2.115557 0.778832 -0.608191 14 1 0 1.944182 1.171769 -1.619398 15 1 0 3.112887 1.139881 -0.321538 16 6 0 2.115557 -0.778830 -0.608192 17 1 0 1.944183 -1.171765 -1.619400 18 1 0 3.112888 -1.139878 -0.321539 19 8 0 -1.780393 -1.144018 -0.093772 20 8 0 -1.780394 1.144017 -0.093771 21 6 0 -2.578830 -0.000001 0.173762 22 1 0 -3.467305 -0.000001 -0.482448 23 1 0 -2.877752 -0.000002 1.225675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401916 2.732786 0.000000 4 C 1.411433 2.401916 1.382771 0.000000 5 H 1.087077 2.145440 3.377781 2.167294 0.000000 6 H 2.167294 3.377781 2.145440 1.087077 2.490678 7 C 2.831417 2.301012 3.012508 3.157453 3.427659 8 H 3.464669 2.518133 3.701211 3.975447 4.079354 9 C 3.157453 3.012508 2.301012 2.831417 3.898007 10 H 3.975447 3.701211 2.518133 3.464669 4.831897 11 H 3.385364 3.814569 1.088927 2.134906 4.268864 12 H 2.134906 1.088927 3.814569 3.385364 2.458067 13 C 2.922551 2.559464 1.514630 2.518486 4.009098 14 H 3.844598 3.324410 2.155765 3.387210 4.922946 15 H 3.499761 3.280718 2.129089 3.005096 4.542052 16 C 2.518486 1.514630 2.559464 2.922551 3.491881 17 H 3.387210 2.155765 3.324410 3.844598 4.289336 18 H 3.005096 2.129089 3.280718 3.499761 3.866793 19 O 3.067459 2.931865 3.853380 3.555097 3.222622 20 O 3.555097 3.853380 2.931865 3.067459 4.010493 21 C 3.695026 3.936116 3.936116 3.695026 3.831417 22 H 4.757114 4.848294 4.848294 4.757114 4.889153 23 H 3.742850 4.301788 4.301788 3.742850 3.609831 6 7 8 9 10 6 H 0.000000 7 C 3.898007 0.000000 8 H 4.831897 1.081405 0.000000 9 C 3.427659 1.383404 2.212289 0.000000 10 H 4.079354 2.212289 2.692478 1.081405 0.000000 11 H 2.458067 3.751219 4.484901 2.702935 2.635583 12 H 4.268864 2.702935 2.635583 3.751219 4.484901 13 C 3.491881 3.202044 3.450932 2.845736 2.777582 14 H 4.289336 3.333599 3.433031 2.805499 2.340041 15 H 3.866793 4.280438 4.500341 3.894653 3.756976 16 C 4.009098 2.845736 2.777582 3.202044 3.450932 17 H 4.922946 2.805499 2.340041 3.333599 3.433031 18 H 4.542052 3.894653 3.756976 4.280438 4.500341 19 O 4.010493 1.392872 2.109987 2.259506 3.257688 20 O 3.222622 2.259506 3.257688 1.392872 2.109987 21 C 3.831417 2.244435 3.161713 2.244435 3.161713 22 H 4.889153 2.862748 3.562604 2.862748 3.562604 23 H 3.609831 3.089425 4.046484 3.089425 4.046484 11 12 13 14 15 11 H 0.000000 12 H 4.890678 0.000000 13 C 2.218837 3.541364 0.000000 14 H 2.505049 4.211501 1.098321 0.000000 15 H 2.585968 4.223363 1.098724 1.746805 0.000000 16 C 3.541364 2.218837 1.557662 2.203802 2.181350 17 H 4.211501 2.505049 2.203802 2.343534 2.897244 18 H 4.223363 2.585968 2.181350 2.897244 2.279759 19 O 4.539857 3.069244 4.374975 4.643583 5.404837 20 O 3.069244 4.539857 3.946697 4.025019 4.898581 21 C 4.312165 4.312165 4.822375 5.004609 5.825830 22 H 5.127830 5.127830 5.638328 5.652424 6.680131 23 H 4.651391 4.651391 5.376130 5.720012 6.291340 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098724 1.746805 0.000000 19 O 3.946697 4.025019 4.898581 0.000000 20 O 4.374975 4.643583 5.404837 2.288035 0.000000 21 C 4.822375 5.004609 5.825830 1.420511 1.420511 22 H 5.638328 5.652424 6.680131 2.074974 2.074974 23 H 5.376130 5.720012 6.291340 2.062501 2.062501 21 22 23 21 C 0.000000 22 H 1.104536 0.000000 23 H 1.093561 1.807003 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466733 -0.813666 0.705717 2 6 0 0.286932 -1.102857 1.366393 3 6 0 0.286932 -1.102857 -1.366393 4 6 0 1.466733 -0.813666 -0.705717 5 1 0 2.299826 -0.370384 1.245339 6 1 0 2.299826 -0.370384 -1.245339 7 6 0 -0.889848 0.755810 0.691702 8 1 0 -1.694774 0.450665 1.346239 9 6 0 -0.889848 0.755810 -0.691702 10 1 0 -1.694774 0.450665 -1.346239 11 1 0 0.238347 -0.964015 -2.445339 12 1 0 0.238347 -0.964015 2.445339 13 6 0 -0.707408 -2.082735 -0.778831 14 1 0 -1.713356 -1.882788 -1.171767 15 1 0 -0.449119 -3.087785 -1.139879 16 6 0 -0.707408 -2.082735 0.778831 17 1 0 -1.713356 -1.882788 1.171767 18 1 0 -0.449119 -3.087785 1.139879 19 8 0 -0.082845 1.797082 1.144017 20 8 0 -0.082845 1.797082 -1.144017 21 6 0 0.207197 2.587620 0.000000 22 1 0 -0.423585 3.494326 0.000000 23 1 0 1.267154 2.856628 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534909 0.9990713 0.9274372 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.771724125522 -1.537606238599 1.333611190964 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.771724125522 -1.537606238599 1.333611190964 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.771724125522 -1.537606238599 1.333611190964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.771724125522 -1.537606238599 1.333611190964 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.542223237114 -2.084096855733 2.582108379613 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.542223237114 -2.084096855733 2.582108379613 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.542223237114 -2.084096855733 2.582108379613 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.542223237114 -2.084096855733 2.582108379613 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.542223237114 -2.084096855733 -2.582108379613 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.542223237114 -2.084096855733 -2.582108379613 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.542223237114 -2.084096855733 -2.582108379613 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.542223237114 -2.084096855733 -2.582108379613 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.771724125522 -1.537606238599 -1.333611190964 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.771724125522 -1.537606238599 -1.333611190964 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.771724125522 -1.537606238599 -1.333611190964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.771724125522 -1.537606238599 -1.333611190964 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.346041450841 -0.699923611351 2.353349737166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.346041450841 -0.699923611351 2.353349737166 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.346041450841 -0.699923611351 -2.353349737166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.346041450841 -0.699923611351 -2.353349737166 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.681568422670 1.428272983015 1.307127806441 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.681568422670 1.428272983015 1.307127806441 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.681568422670 1.428272983015 1.307127806441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.681568422670 1.428272983015 1.307127806441 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.202658261263 0.851634056099 2.544022911105 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.202658261263 0.851634056099 2.544022911105 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.681568422670 1.428272983015 -1.307127806441 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.681568422670 1.428272983015 -1.307127806441 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.681568422670 1.428272983015 -1.307127806441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.681568422670 1.428272983015 -1.307127806441 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.202658261263 0.851634056099 -2.544022911105 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.202658261263 0.851634056099 -2.544022911105 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.450410324644 -1.821723914267 -4.621020872667 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.450410324644 -1.821723914267 -4.621020872667 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.450410324644 -1.821723914267 4.621020872667 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.450410324644 -1.821723914267 4.621020872667 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.336806998266 -3.935798767429 -1.471776850942 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.336806998266 -3.935798767429 -1.471776850942 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.336806998266 -3.935798767429 -1.471776850942 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.336806998266 -3.935798767429 -1.471776850942 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.237772974708 -3.557953541604 -2.214318501076 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.237772974708 -3.557953541604 -2.214318501076 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -0.848711180337 -5.835067430918 -2.154059648765 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -0.848711180337 -5.835067430918 -2.154059648765 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.336806998266 -3.935798767429 1.471776850942 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.336806998266 -3.935798767429 1.471776850942 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.336806998266 -3.935798767429 1.471776850942 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.336806998266 -3.935798767429 1.471776850942 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.237772974708 -3.557953541604 2.214318501076 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.237772974708 -3.557953541604 2.214318501076 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.848711180337 -5.835067430918 2.154059648765 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.848711180337 -5.835067430918 2.154059648765 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -0.156554230952 3.395993091556 2.161879446653 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -0.156554230952 3.395993091556 2.161879446653 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -0.156554230952 3.395993091556 2.161879446653 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -0.156554230952 3.395993091556 2.161879446653 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -0.156554230952 3.395993091556 -2.161879446653 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -0.156554230952 3.395993091556 -2.161879446653 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -0.156554230952 3.395993091556 -2.161879446653 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -0.156554230952 3.395993091556 -2.161879446653 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 0.391545137630 4.889893880647 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 0.391545137630 4.889893880647 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 0.391545137630 4.889893880647 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 0.391545137630 4.889893880647 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.800459732010 6.603318865203 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.800459732010 6.603318865203 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.394574582694 5.398243815054 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 2.394574582694 5.398243815054 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1503625779 Hartrees. NAtoms= 23 NActive= 23 NUniq= 13 SFac= 3.13D+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= 7.68D-04 NBF= 100 89 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 100 89 Initial guess from the checkpoint file: "H:\EndoafterfreezeB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=241976939. 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) = -500.490586528 A.U. after 1 cycles NFock= 1 Conv=0.94D-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 symmetry-blocked form, NReq=241857311. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 1.44D-14 2.38D-09 XBig12= 1.28D+02 6.26D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.44D-14 2.38D-09 XBig12= 3.93D+01 1.60D+00. 42 vectors produced by pass 2 Test12= 1.44D-14 2.38D-09 XBig12= 7.57D-01 1.11D-01. 42 vectors produced by pass 3 Test12= 1.44D-14 2.38D-09 XBig12= 4.86D-03 8.10D-03. 42 vectors produced by pass 4 Test12= 1.44D-14 2.38D-09 XBig12= 2.61D-05 6.30D-04. 42 vectors produced by pass 5 Test12= 1.44D-14 2.38D-09 XBig12= 4.50D-08 2.64D-05. 13 vectors produced by pass 6 Test12= 1.44D-14 2.38D-09 XBig12= 4.50D-11 7.61D-07. 3 vectors produced by pass 7 Test12= 1.44D-14 2.38D-09 XBig12= 5.58D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 268 with 42 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16814 -19.16814 -10.28601 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50068 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36270 -0.35122 -0.34582 Alpha occ. eigenvalues -- -0.32847 -0.32252 -0.31725 -0.27464 -0.19649 Alpha occ. eigenvalues -- -0.19054 Alpha virt. eigenvalues -- -0.00462 0.01542 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14569 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21253 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32865 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47079 0.48268 0.48732 0.50575 0.53041 Alpha virt. eigenvalues -- 0.53412 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60596 0.62646 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69175 0.72548 0.73815 0.74705 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81300 0.82476 0.83567 Alpha virt. eigenvalues -- 0.84784 0.84911 0.85915 0.86661 0.88234 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98558 1.01132 Alpha virt. eigenvalues -- 1.05345 1.07619 1.12038 1.12970 1.14032 Alpha virt. eigenvalues -- 1.14815 1.19961 1.20300 1.25153 1.28998 Alpha virt. eigenvalues -- 1.31428 1.32936 1.39989 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48671 1.53313 1.56400 1.58412 Alpha virt. eigenvalues -- 1.62898 1.64408 1.67975 1.73246 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79221 1.85800 1.87086 1.89386 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01324 2.01548 2.02323 2.05933 2.07783 Alpha virt. eigenvalues -- 2.09881 2.11355 2.18113 2.18362 2.23788 Alpha virt. eigenvalues -- 2.26191 2.27835 2.27967 2.31631 2.31862 Alpha virt. eigenvalues -- 2.37242 2.41460 2.44861 2.45990 2.46404 Alpha virt. eigenvalues -- 2.48233 2.51091 2.55033 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64877 2.67413 2.69190 2.70154 2.75480 Alpha virt. eigenvalues -- 2.76750 2.80348 2.88873 2.89681 2.94340 Alpha virt. eigenvalues -- 3.13277 3.13758 4.01179 4.12438 4.12774 Alpha virt. eigenvalues -- 4.22310 4.28840 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16814 -10.28601 -10.23737 -10.23677 1 1 C 1S 0.00003 0.00001 -0.00001 -0.00016 -0.00014 2 2S 0.00008 0.00001 -0.00003 -0.00021 -0.00032 3 2PX -0.00002 -0.00002 -0.00004 0.00014 0.00014 4 2PY 0.00005 0.00004 -0.00004 -0.00009 -0.00005 5 2PZ 0.00001 0.00001 0.00001 0.00005 -0.00002 6 3S -0.00096 -0.00010 0.00056 0.00021 0.00042 7 3PX 0.00032 0.00009 -0.00013 -0.00010 0.00054 8 3PY -0.00010 -0.00003 0.00004 0.00015 0.00041 9 3PZ 0.00029 0.00003 0.00012 -0.00018 -0.00110 10 4XX 0.00003 0.00002 0.00000 -0.00014 -0.00013 11 4YY 0.00008 0.00004 -0.00003 -0.00015 -0.00015 12 4ZZ 0.00004 0.00003 -0.00001 -0.00013 -0.00013 13 4XY -0.00001 -0.00001 0.00002 -0.00003 -0.00002 14 4XZ -0.00001 0.00000 0.00000 -0.00004 0.00001 15 4YZ 0.00001 -0.00001 0.00001 -0.00004 -0.00008 16 2 C 1S -0.00001 -0.00001 0.00003 -0.00009 -0.00025 17 2S -0.00010 -0.00009 0.00008 -0.00040 -0.00093 18 2PX 0.00002 0.00003 0.00002 -0.00002 -0.00005 19 2PY 0.00003 0.00004 0.00004 -0.00006 -0.00005 20 2PZ 0.00000 0.00001 -0.00004 0.00007 0.00013 21 3S 0.00088 0.00056 -0.00054 0.00143 0.00418 22 3PX -0.00015 -0.00028 -0.00029 -0.00005 0.00027 23 3PY -0.00004 -0.00014 -0.00018 0.00077 0.00116 24 3PZ -0.00037 -0.00021 0.00038 -0.00028 -0.00133 25 4XX 0.00000 0.00000 0.00002 -0.00010 -0.00022 26 4YY 0.00003 0.00002 0.00004 -0.00002 -0.00012 27 4ZZ 0.00000 -0.00001 0.00003 -0.00018 -0.00028 28 4XY 0.00001 0.00000 -0.00002 -0.00008 -0.00009 29 4XZ 0.00001 0.00002 0.00002 0.00000 0.00001 30 4YZ 0.00001 0.00001 0.00002 -0.00008 -0.00014 31 3 C 1S 0.00001 -0.00001 0.00003 -0.00009 0.00025 32 2S 0.00010 -0.00009 0.00008 -0.00040 0.00093 33 2PX -0.00002 0.00003 0.00002 -0.00002 0.00005 34 2PY -0.00003 0.00004 0.00004 -0.00006 0.00005 35 2PZ 0.00000 -0.00001 0.00004 -0.00007 0.00013 36 3S -0.00088 0.00056 -0.00054 0.00143 -0.00418 37 3PX 0.00015 -0.00028 -0.00029 -0.00005 -0.00027 38 3PY 0.00004 -0.00014 -0.00018 0.00077 -0.00116 39 3PZ -0.00037 0.00021 -0.00038 0.00028 -0.00133 40 4XX 0.00000 0.00000 0.00002 -0.00010 0.00022 41 4YY -0.00003 0.00002 0.00004 -0.00002 0.00012 42 4ZZ 0.00000 -0.00001 0.00003 -0.00018 0.00028 43 4XY -0.00001 0.00000 -0.00002 -0.00008 0.00009 44 4XZ 0.00001 -0.00002 -0.00002 0.00000 0.00001 45 4YZ 0.00001 -0.00001 -0.00002 0.00008 -0.00014 46 4 C 1S -0.00003 0.00001 -0.00001 -0.00016 0.00014 47 2S -0.00008 0.00001 -0.00003 -0.00021 0.00032 48 2PX 0.00002 -0.00002 -0.00004 0.00014 -0.00014 49 2PY -0.00005 0.00004 -0.00004 -0.00009 0.00005 50 2PZ 0.00001 -0.00001 -0.00001 -0.00005 -0.00002 51 3S 0.00096 -0.00010 0.00056 0.00021 -0.00042 52 3PX -0.00032 0.00009 -0.00013 -0.00010 -0.00054 53 3PY 0.00010 -0.00003 0.00004 0.00015 -0.00041 54 3PZ 0.00029 -0.00003 -0.00012 0.00018 -0.00110 55 4XX -0.00003 0.00002 0.00000 -0.00014 0.00013 56 4YY -0.00008 0.00004 -0.00003 -0.00015 0.00015 57 4ZZ -0.00004 0.00003 -0.00001 -0.00013 0.00013 58 4XY 0.00001 -0.00001 0.00002 -0.00003 0.00002 59 4XZ -0.00001 0.00000 0.00000 0.00004 0.00001 60 4YZ 0.00001 0.00001 -0.00001 0.00004 -0.00008 61 5 H 1S 0.00004 0.00002 -0.00003 0.00005 -0.00002 62 2S -0.00005 -0.00002 -0.00005 -0.00014 -0.00013 63 6 H 1S -0.00004 0.00002 -0.00003 0.00005 0.00002 64 2S 0.00005 -0.00002 -0.00005 -0.00014 0.00013 65 7 C 1S 0.00001 0.00000 -0.00012 0.70203 0.70237 66 2S 0.00016 0.00025 -0.00037 0.03460 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-0.038390 0.361729 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030116 -0.035090 0.371242 -0.024795 -0.000116 0.005622 14 H 0.000899 0.001629 -0.037708 0.003490 0.000016 -0.000185 15 H 0.001827 0.002205 -0.034290 -0.005806 -0.000002 -0.000064 16 C -0.024795 0.371242 -0.035090 -0.030116 0.005622 -0.000116 17 H 0.003490 -0.037708 0.001629 0.000899 -0.000185 0.000016 18 H -0.005806 -0.034290 0.002205 0.001827 -0.000064 -0.000002 19 O 0.001623 -0.020447 -0.000063 0.002495 0.000455 -0.000013 20 O 0.002495 -0.000063 -0.020447 0.001623 -0.000013 0.000455 21 C 0.002094 0.001062 0.001062 0.002094 0.000109 0.000109 22 H 0.000173 -0.000105 -0.000105 0.000173 0.000002 0.000002 23 H -0.000026 0.000222 0.000222 -0.000026 0.000087 0.000087 7 8 9 10 11 12 1 C -0.014282 -0.000241 -0.027138 0.001155 0.007059 -0.038390 2 C 0.108679 -0.025388 -0.005097 0.001567 0.000197 0.361729 3 C -0.005097 0.001567 0.108679 -0.025388 0.361729 0.000197 4 C -0.027138 0.001155 -0.014282 -0.000241 -0.038390 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925902 0.363407 0.511364 -0.045556 0.000944 -0.008926 8 H 0.363407 0.566971 -0.045556 -0.000241 -0.000045 0.000007 9 C 0.511364 -0.045556 4.925902 0.363407 -0.008926 0.000944 10 H -0.045556 -0.000241 0.363407 0.566971 0.000007 -0.000045 11 H 0.000944 -0.000045 -0.008926 0.000007 0.610152 -0.000003 12 H -0.008926 0.000007 0.000944 -0.000045 -0.000003 0.610152 13 C -0.008676 0.000177 -0.016332 -0.002066 -0.053191 0.005215 14 H 0.000464 -0.000511 -0.005288 0.007912 -0.001211 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000542 -0.000109 16 C -0.016332 -0.002066 -0.008676 0.000177 0.005215 -0.053191 17 H -0.005288 0.007912 0.000464 -0.000511 -0.000165 -0.001211 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000542 19 O 0.232635 -0.034867 -0.040904 0.002095 -0.000014 0.000694 20 O -0.040904 0.002095 0.232635 -0.034867 0.000694 -0.000014 21 C -0.062523 0.005511 -0.062523 0.005511 -0.000074 -0.000074 22 H 0.005053 0.000723 0.005053 0.000723 0.000000 0.000000 23 H 0.005089 -0.000316 0.005089 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030116 0.000899 0.001827 -0.024795 0.003490 -0.005806 2 C -0.035090 0.001629 0.002205 0.371242 -0.037708 -0.034290 3 C 0.371242 -0.037708 -0.034290 -0.035090 0.001629 0.002205 4 C -0.024795 0.003490 -0.005806 -0.030116 0.000899 0.001827 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008676 0.000464 0.000388 -0.016332 -0.005288 0.002106 8 H 0.000177 -0.000511 0.000014 -0.002066 0.007912 -0.000275 9 C -0.016332 -0.005288 0.002106 -0.008676 0.000464 0.000388 10 H -0.002066 0.007912 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053191 -0.001211 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053191 -0.001211 -0.000542 13 C 5.075071 0.356911 0.368644 0.329149 -0.028744 -0.035153 14 H 0.356911 0.625244 -0.043449 -0.028744 -0.011487 0.004711 15 H 0.368644 -0.043449 0.601471 -0.035153 0.004711 -0.010679 16 C 0.329149 -0.028744 -0.035153 5.075071 0.356911 0.368644 17 H -0.028744 -0.011487 0.004711 0.356911 0.625244 -0.043449 18 H -0.035153 0.004711 -0.010679 0.368644 -0.043449 0.601471 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001623 0.002495 0.002094 0.000173 -0.000026 2 C -0.020447 -0.000063 0.001062 -0.000105 0.000222 3 C -0.000063 -0.020447 0.001062 -0.000105 0.000222 4 C 0.002495 0.001623 0.002094 0.000173 -0.000026 5 H 0.000455 -0.000013 0.000109 0.000002 0.000087 6 H -0.000013 0.000455 0.000109 0.000002 0.000087 7 C 0.232635 -0.040904 -0.062523 0.005053 0.005089 8 H -0.034867 0.002095 0.005511 0.000723 -0.000316 9 C -0.040904 0.232635 -0.062523 0.005053 0.005089 10 H 0.002095 -0.034867 0.005511 0.000723 -0.000316 11 H -0.000014 0.000694 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198894 -0.046036 0.265675 -0.050489 -0.034064 20 O -0.046036 8.198894 0.265675 -0.050489 -0.034064 21 C 0.265675 0.265675 4.653441 0.344909 0.370053 22 H -0.050489 -0.050489 0.344909 0.686002 -0.067622 23 H -0.034064 -0.034064 0.370053 -0.067622 0.602992 Mulliken charges: 1 1 C -0.101574 2 C -0.147912 3 C -0.147912 4 C -0.101574 5 H 0.123305 6 H 0.123305 7 C 0.078396 8 H 0.160060 9 C 0.078396 10 H 0.160060 11 H 0.124727 12 H 0.124727 13 C -0.278293 14 H 0.127346 15 H 0.149027 16 C -0.278293 17 H 0.127346 18 H 0.149027 19 O -0.478323 20 O -0.478323 21 C 0.207900 22 H 0.125990 23 H 0.152591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021731 2 C -0.023185 3 C -0.023185 4 C 0.021731 7 C 0.238456 9 C 0.238456 13 C -0.001920 16 C -0.001920 19 O -0.478323 20 O -0.478323 21 C 0.486481 APT charges: 1 1 C -0.068033 2 C 0.096342 3 C 0.096342 4 C -0.068033 5 H 0.007993 6 H 0.007993 7 C 0.311491 8 H 0.010259 9 C 0.311491 10 H 0.010259 11 H -0.023343 12 H -0.023343 13 C 0.094289 14 H -0.045910 15 H -0.051912 16 C 0.094289 17 H -0.045910 18 H -0.051912 19 O -0.647105 20 O -0.647105 21 C 0.812963 22 H -0.128412 23 H -0.052693 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060040 2 C 0.072999 3 C 0.072999 4 C -0.060040 7 C 0.321749 9 C 0.321749 13 C -0.003533 16 C -0.003533 19 O -0.647105 20 O -0.647105 21 C 0.631859 Electronic spatial extent (au): = 1485.1484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0846 Y= -0.1275 Z= 0.0000 Tot= 1.0920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1440 YY= -63.5555 ZZ= -66.3027 XY= 2.8223 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8567 YY= 0.4452 ZZ= -2.3019 XY= 2.8223 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8997 YYY= 28.7749 ZZZ= 0.0000 XYY= 0.4485 XXY= 11.0200 XXZ= 0.0000 XZZ= -2.8060 YZZ= -4.0792 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.8020 YYYY= -1039.8900 ZZZZ= -453.5135 XXXY= 10.3983 XXXZ= 0.0000 YYYX= 18.8634 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -255.2209 XXZZ= -134.4974 YYZZ= -281.2197 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.1848 N-N= 6.491503625779D+02 E-N=-2.463408684048D+03 KE= 4.958693346366D+02 Symmetry A' KE= 2.703462188299D+02 Symmetry A" KE= 2.255231158066D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168142 29.026201 2 O -19.168137 29.026419 3 O -10.286014 15.888299 4 O -10.237375 15.880867 5 O -10.236767 15.892191 6 O -10.185785 15.881675 7 O -10.185615 15.887768 8 O -10.185000 15.891305 9 O -10.184985 15.885115 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102113 2.290438 13 O -1.006398 2.783777 14 O -0.830585 1.393776 15 O -0.761088 1.732926 16 O -0.735994 1.473514 17 O -0.729960 1.511909 18 O -0.641461 1.871412 19 O -0.607836 1.694736 20 O -0.606733 1.507126 21 O -0.585296 1.405903 22 O -0.528804 1.344229 23 O -0.500677 1.235776 24 O -0.494694 0.988470 25 O -0.470842 1.372483 26 O -0.453085 1.129513 27 O -0.451446 1.558114 28 O -0.439893 1.455837 29 O -0.408474 1.373779 30 O -0.397520 1.222907 31 O -0.388480 1.334790 32 O -0.379516 1.738634 33 O -0.362695 1.578484 34 O -0.351216 2.028506 35 O -0.345819 1.372065 36 O -0.328465 2.079759 37 O -0.322518 1.475687 38 O -0.317248 1.376129 39 O -0.274640 1.485894 40 O -0.196485 1.364466 41 O -0.190537 1.731086 42 V -0.004621 1.485912 43 V 0.015425 1.609467 44 V 0.081004 0.915259 45 V 0.109312 1.687684 46 V 0.112679 1.183758 47 V 0.119665 0.934120 48 V 0.130576 1.027805 49 V 0.133830 1.168305 50 V 0.145688 1.769689 51 V 0.154505 1.476369 52 V 0.169650 1.340695 53 V 0.171640 1.166449 54 V 0.175199 1.480252 55 V 0.180012 1.673570 56 V 0.197232 1.280109 57 V 0.203002 1.210245 58 V 0.212532 2.247579 59 V 0.242897 1.377413 60 V 0.243183 1.426357 61 V 0.247891 1.298409 62 V 0.305767 1.659875 63 V 0.317431 1.461589 64 V 0.328652 1.784668 65 V 0.375850 2.420418 66 V 0.435526 1.974877 67 V 0.470786 1.836138 68 V 0.482677 1.849401 69 V 0.487322 1.723446 70 V 0.505748 1.944002 71 V 0.530414 2.086880 72 V 0.534122 2.110840 73 V 0.546830 2.682807 74 V 0.570169 2.010550 75 V 0.573646 2.105197 76 V 0.582494 1.893075 77 V 0.582918 2.332999 78 V 0.605965 2.037559 79 V 0.626456 1.941503 80 V 0.646684 2.544746 81 V 0.651715 2.585722 82 V 0.680285 2.396449 83 V 0.691755 2.207283 84 V 0.725481 2.420009 85 V 0.738151 2.502923 86 V 0.747048 2.102113 87 V 0.763059 2.595587 88 V 0.804858 2.689959 89 V 0.812997 2.493181 90 V 0.824756 2.636548 91 V 0.835674 2.550333 92 V 0.847839 2.544124 93 V 0.849114 2.717481 94 V 0.859154 2.467335 95 V 0.866606 2.758933 96 V 0.882337 2.477305 97 V 0.888055 2.763382 98 V 0.891082 2.716577 99 V 0.897261 2.421029 100 V 0.904022 2.640227 101 V 0.919490 2.645991 102 V 0.950574 2.581707 103 V 0.962270 2.723210 104 V 0.973379 2.502363 105 V 0.985582 2.702637 106 V 1.011321 2.626260 107 V 1.053449 2.443982 108 V 1.076189 2.863231 109 V 1.120376 2.670619 110 V 1.129705 2.448435 111 V 1.140320 2.491301 112 V 1.148150 2.912166 113 V 1.199607 2.731486 114 V 1.202995 2.409978 115 V 1.251534 2.443023 116 V 1.289977 2.616530 117 V 1.314279 3.086837 118 V 1.329361 2.513843 119 V 1.399889 2.550911 120 V 1.415029 2.593748 121 V 1.441386 2.613922 122 V 1.462969 2.614747 123 V 1.486715 2.665873 124 V 1.533128 2.751266 125 V 1.563996 2.815369 126 V 1.584118 2.784682 127 V 1.628979 2.826423 128 V 1.644080 2.794749 129 V 1.679754 2.874856 130 V 1.732458 2.884041 131 V 1.746835 2.873338 132 V 1.759786 3.108753 133 V 1.792212 3.008106 134 V 1.857996 3.081145 135 V 1.870857 3.167703 136 V 1.893861 3.375112 137 V 1.898625 3.265852 138 V 1.944172 3.272783 139 V 1.961290 3.454010 140 V 1.963140 3.440386 141 V 1.988870 3.730954 142 V 2.013235 3.677278 143 V 2.015475 3.676749 144 V 2.023234 3.500555 145 V 2.059333 3.569058 146 V 2.077832 3.498481 147 V 2.098807 3.469634 148 V 2.113549 3.535526 149 V 2.181133 3.674634 150 V 2.183619 3.631320 151 V 2.237881 3.551312 152 V 2.261909 3.625770 153 V 2.278351 3.581324 154 V 2.279669 3.534041 155 V 2.316309 3.724615 156 V 2.318618 3.591495 157 V 2.372420 3.754146 158 V 2.414601 3.847208 159 V 2.448610 3.809488 160 V 2.459905 3.794849 161 V 2.464043 3.874300 162 V 2.482327 3.840109 163 V 2.510910 4.035234 164 V 2.550333 3.953543 165 V 2.590770 4.382709 166 V 2.633647 4.414847 167 V 2.648773 4.252943 168 V 2.674128 4.230541 169 V 2.691904 4.389523 170 V 2.701536 4.314727 171 V 2.754804 4.306990 172 V 2.767502 4.287396 173 V 2.803484 4.638664 174 V 2.888725 4.501863 175 V 2.896812 4.660205 176 V 2.943395 4.756897 177 V 3.132767 4.935404 178 V 3.137581 4.878399 179 V 4.011789 10.923707 180 V 4.124385 10.774119 181 V 4.127736 10.127309 182 V 4.223099 10.317786 183 V 4.288397 10.231923 184 V 4.360772 10.435707 185 V 4.379929 10.329983 186 V 4.448626 10.394598 187 V 4.509001 10.502690 188 V 4.603266 10.567489 189 V 4.870983 11.529787 Total kinetic energy from orbitals= 4.958693346366D+02 Exact polarizability: 95.221 -1.772 113.356 0.000 0.000 96.186 Approx polarizability: 166.124 -16.890 162.473 0.000 0.000 175.996 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9386 -6.4592 -4.7212 -4.6566 -0.0003 -0.0002 Low frequencies --- 0.0003 65.8961 111.4129 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.4303495 12.1805884 6.7648447 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -520.9386 65.8857 111.4122 Red. masses -- 7.0569 3.4204 2.2890 Frc consts -- 1.1283 0.0087 0.0167 IR Inten -- 0.5105 0.3417 1.2804 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.06 -0.01 -0.08 0.09 -0.02 0.08 0.00 2 6 -0.21 0.28 -0.09 -0.03 -0.12 0.04 -0.01 0.03 0.00 3 6 -0.21 0.28 0.09 0.03 0.12 0.04 -0.01 0.03 0.00 4 6 0.03 0.01 0.06 0.01 0.08 0.09 -0.02 0.08 0.00 5 1 0.10 -0.20 0.00 -0.02 -0.16 0.15 -0.04 0.11 0.00 6 1 0.10 -0.20 0.00 0.02 0.16 0.15 -0.04 0.11 0.00 7 6 0.23 -0.28 0.10 0.07 0.03 0.08 -0.06 0.00 0.00 8 1 -0.19 0.21 -0.16 0.14 0.08 0.19 -0.06 0.00 0.00 9 6 0.23 -0.28 -0.10 -0.07 -0.03 0.08 -0.06 0.00 0.00 10 1 -0.19 0.21 0.16 -0.14 -0.08 0.19 -0.06 0.00 0.00 11 1 -0.10 0.13 0.06 0.05 0.21 0.05 -0.02 0.03 0.00 12 1 -0.10 0.13 -0.06 -0.05 -0.21 0.05 -0.02 0.03 0.00 13 6 -0.01 0.00 0.00 0.11 -0.02 -0.07 0.04 -0.02 0.00 14 1 -0.03 -0.11 0.01 0.13 -0.20 -0.21 0.03 -0.06 0.00 15 1 0.15 0.06 -0.02 0.33 0.01 -0.01 0.08 -0.01 0.00 16 6 -0.01 0.00 0.00 -0.11 0.02 -0.07 0.04 -0.02 0.00 17 1 -0.03 -0.11 -0.01 -0.13 0.20 -0.21 0.03 -0.06 0.00 18 1 0.15 0.06 0.02 -0.33 -0.01 -0.01 0.08 -0.01 0.00 19 8 -0.02 -0.01 0.00 0.17 0.01 -0.06 -0.08 0.00 0.01 20 8 -0.02 -0.01 0.00 -0.17 -0.01 -0.06 -0.08 0.00 -0.01 21 6 -0.02 -0.02 0.00 0.00 0.00 -0.11 0.24 -0.13 0.00 22 1 0.01 -0.01 0.00 0.00 0.00 -0.03 0.62 0.13 0.00 23 1 -0.01 -0.03 0.00 0.00 0.00 -0.26 0.35 -0.55 0.00 4 5 6 A" A" A' Frequencies -- 131.8435 162.6187 167.8086 Red. masses -- 4.4024 2.6034 4.6491 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0369 1.0915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.04 -0.03 0.03 0.09 -0.13 0.22 0.00 2 6 -0.12 0.24 -0.10 -0.06 0.03 0.02 -0.08 0.03 0.00 3 6 0.12 -0.24 -0.10 0.06 -0.03 0.02 -0.08 0.03 0.00 4 6 0.04 -0.08 -0.04 0.03 -0.03 0.09 -0.13 0.22 0.00 5 1 -0.07 0.13 -0.04 -0.07 0.09 0.10 -0.21 0.37 0.00 6 1 0.07 -0.13 -0.04 0.07 -0.09 0.10 -0.21 0.37 0.00 7 6 0.07 -0.07 0.05 0.03 -0.04 -0.04 -0.05 0.03 0.00 8 1 0.03 0.00 0.04 0.01 0.01 -0.04 -0.07 0.13 0.02 9 6 -0.07 0.07 0.05 -0.03 0.04 -0.04 -0.05 0.03 0.00 10 1 -0.03 0.00 0.04 -0.01 -0.01 -0.04 -0.07 0.13 -0.02 11 1 0.16 -0.32 -0.11 0.13 -0.05 0.02 -0.10 0.03 0.00 12 1 -0.16 0.32 -0.11 -0.13 0.05 0.02 -0.10 0.03 0.00 13 6 0.08 -0.14 -0.02 -0.09 0.11 -0.01 0.03 -0.08 0.00 14 1 0.11 -0.22 -0.16 -0.09 0.40 0.13 0.01 -0.18 0.00 15 1 0.12 -0.20 0.18 -0.39 0.09 -0.18 0.14 -0.05 0.00 16 6 -0.08 0.14 -0.02 0.09 -0.11 -0.01 0.03 -0.08 0.00 17 1 -0.11 0.22 -0.16 0.09 -0.40 0.13 0.01 -0.18 0.00 18 1 -0.12 0.20 0.18 0.39 -0.09 -0.18 0.14 -0.05 0.00 19 8 0.10 -0.06 0.05 0.12 -0.09 -0.05 0.20 -0.14 -0.02 20 8 -0.10 0.06 0.05 -0.12 0.09 -0.05 0.20 -0.14 0.02 21 6 0.00 0.00 0.08 0.00 0.00 -0.01 -0.01 -0.06 0.00 22 1 0.00 0.00 0.17 0.00 0.00 0.11 -0.26 -0.23 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.09 -0.08 0.21 0.00 7 8 9 A" A' A' Frequencies -- 232.5526 264.5780 391.1675 Red. masses -- 4.1720 4.1078 3.2722 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0748 0.7799 3.5579 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 0.08 0.05 0.01 -0.05 0.16 -0.01 2 6 0.07 -0.07 0.06 0.09 0.05 0.01 0.04 -0.14 0.01 3 6 -0.07 0.07 0.06 0.09 0.05 -0.01 0.04 -0.14 -0.01 4 6 -0.03 0.05 -0.01 0.08 0.05 -0.01 -0.05 0.16 0.01 5 1 0.06 -0.08 -0.02 0.10 0.01 0.01 -0.16 0.33 0.02 6 1 -0.06 0.08 -0.02 0.10 0.01 -0.01 -0.16 0.33 -0.02 7 6 -0.03 -0.08 -0.18 -0.07 -0.08 -0.01 0.17 -0.11 0.00 8 1 -0.05 -0.15 -0.25 -0.02 -0.13 0.03 0.17 -0.16 -0.03 9 6 0.03 0.08 -0.18 -0.07 -0.08 0.01 0.17 -0.11 0.00 10 1 0.05 0.15 -0.25 -0.02 -0.13 -0.03 0.17 -0.16 0.03 11 1 -0.13 0.01 0.05 0.11 0.06 -0.01 0.08 -0.25 -0.03 12 1 0.13 -0.01 0.05 0.11 0.06 0.01 0.08 -0.25 0.03 13 6 0.06 -0.05 0.12 -0.07 0.24 0.00 -0.10 -0.01 0.01 14 1 0.04 -0.28 0.05 -0.03 0.43 0.00 -0.06 0.19 0.01 15 1 0.29 -0.02 0.21 -0.29 0.18 0.01 -0.30 -0.05 -0.02 16 6 -0.06 0.05 0.12 -0.07 0.24 0.00 -0.10 -0.01 -0.01 17 1 -0.04 0.28 0.05 -0.03 0.43 0.00 -0.06 0.19 -0.01 18 1 -0.29 0.02 0.21 -0.29 0.18 -0.01 -0.30 -0.05 0.02 19 8 0.04 -0.20 -0.05 0.00 -0.16 0.00 -0.04 0.05 0.01 20 8 -0.04 0.20 -0.05 0.00 -0.16 0.00 -0.04 0.05 -0.01 21 6 0.00 0.00 0.10 -0.03 -0.15 0.00 0.01 0.03 0.00 22 1 0.00 0.00 0.27 -0.08 -0.18 0.00 0.07 0.08 0.00 23 1 0.00 0.00 0.13 -0.05 -0.10 0.00 0.03 -0.02 0.00 10 11 12 A" A" A" Frequencies -- 527.5437 549.2861 582.5890 Red. masses -- 3.2819 5.4808 3.8360 Frc consts -- 0.5381 0.9743 0.7671 IR Inten -- 3.0243 0.0082 1.1305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.23 -0.03 0.20 0.07 0.18 -0.02 0.12 0.03 2 6 0.05 -0.09 0.02 0.16 0.08 0.06 0.04 -0.07 0.03 3 6 -0.05 0.09 0.02 -0.16 -0.08 0.06 -0.04 0.07 0.03 4 6 0.08 -0.23 -0.03 -0.20 -0.07 0.18 0.02 -0.12 0.03 5 1 -0.21 0.52 -0.08 0.31 0.04 0.02 -0.09 0.28 0.00 6 1 0.21 -0.52 -0.08 -0.31 -0.04 0.02 0.09 -0.28 0.00 7 6 -0.10 0.12 0.01 -0.02 0.01 -0.02 0.22 -0.20 -0.01 8 1 -0.03 0.05 0.05 -0.03 0.01 -0.04 0.34 -0.36 0.05 9 6 0.10 -0.12 0.01 0.02 -0.01 -0.02 -0.22 0.20 -0.01 10 1 0.03 -0.05 0.05 0.03 -0.01 -0.04 -0.34 0.36 0.05 11 1 0.02 -0.04 0.00 0.09 0.09 0.07 0.02 0.04 0.03 12 1 -0.02 0.04 0.00 -0.09 -0.09 0.07 -0.02 -0.04 0.03 13 6 0.01 0.01 -0.02 -0.14 -0.16 -0.21 0.00 0.03 -0.01 14 1 -0.01 -0.13 -0.05 -0.18 -0.25 -0.16 -0.01 -0.10 -0.03 15 1 0.20 0.07 -0.03 -0.06 -0.17 -0.13 0.16 0.06 -0.02 16 6 -0.01 -0.01 -0.02 0.14 0.16 -0.21 0.00 -0.03 -0.01 17 1 0.01 0.13 -0.05 0.18 0.25 -0.16 0.01 0.10 -0.03 18 1 -0.20 -0.07 -0.03 0.06 0.17 -0.13 -0.16 -0.06 -0.02 19 8 0.05 -0.03 0.01 0.01 -0.02 -0.01 -0.09 0.04 -0.01 20 8 -0.05 0.03 0.01 -0.01 0.02 -0.01 0.09 -0.04 -0.01 21 6 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 22 1 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 23 1 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 13 14 15 A' A' A' Frequencies -- 597.3803 700.9947 744.6074 Red. masses -- 5.4915 1.1697 6.5755 Frc consts -- 1.1546 0.3387 2.1480 IR Inten -- 2.4039 19.8506 1.5350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.08 0.03 0.01 -0.05 0.01 -0.01 0.03 0.00 2 6 -0.01 0.02 0.32 -0.01 0.01 -0.04 0.00 0.00 -0.01 3 6 -0.01 0.02 -0.32 -0.01 0.01 0.04 0.00 0.00 0.01 4 6 -0.22 -0.08 -0.03 0.01 -0.05 -0.01 -0.01 0.03 0.00 5 1 -0.08 -0.04 -0.22 -0.18 0.37 -0.04 0.09 -0.20 0.05 6 1 -0.08 -0.04 0.22 -0.18 0.37 0.04 0.09 -0.20 -0.05 7 6 0.08 -0.06 -0.02 0.02 0.01 -0.02 0.07 0.11 0.03 8 1 0.15 -0.20 -0.01 0.20 -0.25 0.06 -0.12 -0.01 -0.27 9 6 0.08 -0.06 0.02 0.02 0.01 0.02 0.07 0.11 -0.03 10 1 0.15 -0.20 0.01 0.20 -0.25 -0.06 -0.12 -0.01 0.27 11 1 0.01 0.08 -0.31 -0.21 0.40 0.10 0.07 -0.17 -0.02 12 1 0.01 0.08 0.31 -0.21 0.40 -0.10 0.07 -0.17 0.02 13 6 0.14 0.13 -0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 14 1 0.05 -0.08 0.04 0.00 0.00 -0.02 -0.01 -0.06 -0.02 15 1 0.21 0.09 0.10 0.00 0.00 0.00 0.06 0.01 0.03 16 6 0.14 0.13 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 17 1 0.05 -0.08 -0.04 0.00 0.00 0.02 -0.01 -0.06 0.02 18 1 0.21 0.09 -0.10 0.00 0.00 0.00 0.06 0.01 -0.03 19 8 -0.01 0.00 0.01 0.00 0.00 0.03 -0.01 0.01 0.39 20 8 -0.01 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.01 -0.39 21 6 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.07 -0.20 0.00 22 1 0.01 0.00 0.00 -0.02 -0.03 0.00 -0.27 -0.38 0.00 23 1 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.12 -0.08 0.00 16 17 18 A' A" A" Frequencies -- 781.1984 817.5884 818.3970 Red. masses -- 1.1467 1.6052 1.5518 Frc consts -- 0.4123 0.6322 0.6124 IR Inten -- 15.4293 0.8469 26.6857 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.08 -0.07 0.04 -0.03 -0.01 0.00 2 6 0.01 -0.01 0.04 0.02 -0.03 -0.06 -0.01 0.01 0.00 3 6 0.01 -0.01 -0.04 -0.02 0.03 -0.06 0.01 -0.01 0.00 4 6 0.02 -0.04 0.00 -0.08 0.07 0.04 0.03 0.01 0.00 5 1 -0.09 0.27 -0.08 -0.07 0.27 -0.01 0.00 -0.14 0.05 6 1 -0.09 0.27 0.08 0.07 -0.27 -0.01 0.00 0.14 0.05 7 6 0.00 -0.01 0.02 0.01 0.02 -0.04 0.03 0.12 -0.07 8 1 -0.33 0.38 -0.18 0.05 -0.01 -0.02 0.47 -0.40 0.20 9 6 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 -0.03 -0.12 -0.07 10 1 -0.33 0.38 0.18 -0.05 0.01 -0.02 -0.47 0.40 0.20 11 1 -0.03 0.12 -0.02 0.29 -0.49 -0.14 0.01 -0.02 0.00 12 1 -0.03 0.12 0.02 -0.29 0.49 -0.14 -0.01 0.02 0.00 13 6 0.03 -0.02 -0.02 0.00 0.06 0.02 -0.01 -0.04 0.00 14 1 0.02 0.19 0.10 -0.04 -0.10 0.02 0.00 0.06 0.02 15 1 -0.20 -0.05 -0.10 0.15 0.10 0.01 -0.11 -0.07 0.02 16 6 0.03 -0.02 0.02 0.00 -0.06 0.02 0.01 0.04 0.00 17 1 0.02 0.19 -0.10 0.04 0.10 0.02 0.00 -0.06 0.02 18 1 -0.20 -0.05 0.10 -0.15 -0.10 0.01 0.11 0.07 0.02 19 8 0.00 0.00 0.01 0.02 0.03 0.04 -0.01 -0.01 0.03 20 8 0.00 0.00 -0.01 -0.02 -0.03 0.04 0.01 0.01 0.03 21 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 23 1 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 19 20 21 A' A' A" Frequencies -- 837.5993 849.3894 866.7994 Red. masses -- 1.9909 1.6201 3.8458 Frc consts -- 0.8230 0.6886 1.7024 IR Inten -- 0.6360 1.7940 11.9667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.01 -0.01 -0.04 -0.01 0.03 -0.04 0.01 2 6 -0.05 -0.01 -0.07 -0.01 -0.06 -0.06 0.00 0.01 -0.03 3 6 -0.05 -0.01 0.07 -0.01 -0.06 0.06 0.00 -0.01 -0.03 4 6 -0.06 -0.02 0.01 -0.01 -0.04 0.01 -0.03 0.04 0.01 5 1 -0.05 -0.09 0.02 -0.19 0.26 0.01 -0.05 0.14 -0.01 6 1 -0.05 -0.09 -0.02 -0.19 0.26 -0.01 0.05 -0.14 -0.01 7 6 0.00 0.01 0.00 0.01 -0.01 0.00 -0.09 -0.01 0.20 8 1 0.09 -0.10 0.06 -0.15 0.17 -0.10 0.16 -0.31 0.38 9 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.09 0.01 0.20 10 1 0.09 -0.10 -0.06 -0.15 0.17 0.10 -0.16 0.31 0.38 11 1 -0.12 -0.17 0.06 0.00 -0.23 0.04 0.11 -0.21 -0.06 12 1 -0.12 -0.17 -0.06 0.00 -0.23 -0.04 -0.11 0.21 -0.06 13 6 0.13 0.02 0.12 0.02 0.11 0.08 -0.01 0.01 0.00 14 1 0.08 0.34 0.41 0.06 -0.18 -0.16 -0.01 -0.02 0.00 15 1 -0.22 0.04 -0.18 0.29 0.09 0.31 0.04 0.02 0.01 16 6 0.13 0.02 -0.12 0.02 0.11 -0.08 0.01 -0.01 0.00 17 1 0.08 0.34 -0.41 0.06 -0.18 0.16 0.01 0.02 0.00 18 1 -0.22 0.04 0.18 0.29 0.09 -0.31 -0.04 -0.02 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.15 -0.13 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.15 -0.13 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 22 1 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 22 23 24 A" A' A" Frequencies -- 925.8635 961.4668 961.7349 Red. masses -- 2.1420 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6572 0.1778 0.7989 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 -0.01 0.05 0.02 -0.03 -0.12 -0.04 2 6 0.03 0.08 0.13 0.01 -0.08 0.00 0.00 0.02 0.10 3 6 -0.03 -0.08 0.13 0.01 -0.08 0.00 0.00 -0.02 0.10 4 6 -0.05 -0.02 -0.04 -0.01 0.05 -0.02 0.03 0.12 -0.04 5 1 0.24 -0.10 -0.23 0.14 -0.31 0.09 -0.32 0.53 -0.12 6 1 -0.24 0.10 -0.23 0.14 -0.31 -0.09 0.32 -0.53 -0.12 7 6 0.00 0.02 -0.01 0.03 0.00 -0.03 0.02 0.00 -0.01 8 1 0.06 -0.05 0.03 -0.12 0.09 -0.16 0.01 0.03 0.00 9 6 0.00 -0.02 -0.01 0.03 0.00 0.03 -0.02 0.00 -0.01 10 1 -0.06 0.05 0.03 -0.12 0.09 0.16 -0.01 -0.03 0.00 11 1 -0.08 -0.26 0.11 -0.35 0.40 0.08 -0.11 0.05 0.11 12 1 0.08 0.26 0.11 -0.35 0.40 -0.08 0.11 -0.05 0.11 13 6 0.11 0.10 -0.04 0.01 0.02 0.04 -0.01 -0.07 -0.04 14 1 0.21 0.21 -0.25 0.03 -0.01 -0.03 0.03 0.09 -0.06 15 1 0.12 0.16 -0.21 0.01 -0.02 0.15 -0.11 -0.08 -0.07 16 6 -0.11 -0.10 -0.04 0.01 0.02 -0.04 0.01 0.07 -0.04 17 1 -0.21 -0.21 -0.25 0.03 -0.01 0.03 -0.03 -0.09 -0.06 18 1 -0.12 -0.16 -0.21 0.01 -0.02 -0.15 0.11 0.08 -0.07 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 20 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.01 21 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 22 1 0.00 0.00 0.02 0.01 0.02 0.00 0.00 0.00 0.02 23 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 25 26 27 A" A" A' Frequencies -- 972.1406 1008.1388 1016.9108 Red. masses -- 3.5435 1.7772 5.8214 Frc consts -- 1.9730 1.0642 3.5468 IR Inten -- 62.0421 6.3552 2.2926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.10 0.00 -0.06 0.03 -0.01 0.04 2 6 0.01 0.00 0.04 0.02 -0.06 0.08 -0.02 0.03 0.02 3 6 -0.01 0.00 0.04 -0.02 0.06 0.08 -0.02 0.03 -0.02 4 6 0.02 0.02 -0.02 0.10 0.00 -0.06 0.03 -0.01 -0.04 5 1 -0.02 -0.01 -0.02 0.01 -0.33 0.04 -0.02 0.08 0.05 6 1 0.02 0.01 -0.02 -0.01 0.33 0.04 -0.02 0.08 -0.05 7 6 -0.08 -0.05 0.00 0.02 -0.02 0.02 0.18 0.21 -0.04 8 1 -0.15 -0.38 -0.25 -0.07 0.12 -0.01 0.13 0.22 -0.12 9 6 0.08 0.05 0.00 -0.02 0.02 0.02 0.18 0.21 0.04 10 1 0.15 0.38 -0.25 0.07 -0.12 -0.01 0.13 0.22 0.12 11 1 0.00 -0.07 0.03 0.25 -0.51 -0.01 -0.04 -0.12 -0.05 12 1 0.00 0.07 0.03 -0.25 0.51 -0.01 -0.04 -0.12 0.05 13 6 -0.01 -0.03 -0.02 -0.06 -0.06 -0.03 -0.01 -0.02 0.03 14 1 0.00 0.02 -0.03 -0.07 -0.04 0.00 -0.05 -0.05 0.09 15 1 -0.02 -0.02 -0.03 -0.05 -0.05 -0.05 0.02 0.01 -0.04 16 6 0.01 0.03 -0.02 0.06 0.06 -0.03 -0.01 -0.02 -0.03 17 1 0.00 -0.02 -0.03 0.07 0.04 0.00 -0.05 -0.05 -0.09 18 1 0.02 0.02 -0.03 0.05 0.05 -0.05 0.02 0.01 0.04 19 8 0.02 -0.06 0.17 0.00 0.01 -0.02 -0.07 0.00 -0.18 20 8 -0.02 0.06 0.17 0.00 -0.01 -0.02 -0.07 0.00 0.18 21 6 0.00 0.00 -0.35 0.00 0.00 0.03 -0.14 -0.39 0.00 22 1 0.00 0.00 -0.23 0.00 0.00 0.01 -0.20 -0.42 0.00 23 1 0.00 0.00 -0.50 0.00 0.00 0.05 -0.16 -0.32 0.00 28 29 30 A' A" A' Frequencies -- 1024.9508 1051.8555 1072.3260 Red. masses -- 2.8540 2.0157 1.8905 Frc consts -- 1.7665 1.3140 1.2808 IR Inten -- 4.6097 5.3932 82.6395 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.12 0.05 0.04 0.02 -0.01 0.01 -0.03 2 6 -0.04 0.04 0.14 0.04 -0.08 -0.04 0.01 -0.04 0.01 3 6 -0.04 0.04 -0.14 -0.04 0.08 -0.04 0.01 -0.04 -0.01 4 6 0.13 0.01 -0.12 -0.05 -0.04 0.02 -0.01 0.01 0.03 5 1 0.07 0.17 0.11 0.04 0.06 0.02 0.05 -0.03 -0.10 6 1 0.07 0.17 -0.11 -0.04 -0.06 0.02 0.05 -0.03 0.10 7 6 -0.03 -0.02 0.02 -0.01 -0.03 0.01 -0.05 -0.06 0.10 8 1 0.04 -0.05 0.10 -0.03 -0.01 -0.01 0.16 0.27 0.52 9 6 -0.03 -0.02 -0.02 0.01 0.03 0.01 -0.05 -0.06 -0.10 10 1 0.04 -0.05 -0.10 0.03 0.01 -0.01 0.16 0.27 -0.52 11 1 -0.33 -0.19 -0.16 0.08 -0.12 -0.07 -0.06 0.13 0.02 12 1 -0.33 -0.19 0.16 -0.08 0.12 -0.07 -0.06 0.13 -0.02 13 6 -0.05 -0.03 0.15 0.14 -0.10 0.01 0.01 0.01 0.01 14 1 -0.14 -0.18 0.30 0.19 0.40 0.13 0.04 0.02 -0.05 15 1 -0.05 -0.04 0.18 -0.40 -0.21 -0.05 -0.04 -0.05 0.14 16 6 -0.05 -0.03 -0.15 -0.14 0.10 0.01 0.01 0.01 -0.01 17 1 -0.14 -0.18 -0.30 -0.19 -0.40 0.13 0.04 0.02 0.05 18 1 -0.05 -0.04 -0.18 0.40 0.21 -0.05 -0.04 -0.05 -0.14 19 8 0.01 0.01 0.02 0.01 0.01 0.00 0.03 0.09 0.00 20 8 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.03 0.09 0.00 21 6 0.02 0.03 0.00 0.00 0.00 0.01 -0.01 -0.13 0.00 22 1 0.01 0.03 0.00 0.00 0.00 -0.04 -0.11 -0.20 0.00 23 1 0.01 0.04 0.00 0.00 0.00 0.00 -0.05 0.05 0.00 31 32 33 A" A' A' Frequencies -- 1080.1783 1111.3767 1163.9853 Red. masses -- 3.0186 1.7462 1.5060 Frc consts -- 2.0751 1.2707 1.2021 IR Inten -- 1.4133 4.7879 9.4861 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 -0.01 -0.10 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.06 0.04 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 -0.01 0.06 0.04 0.00 0.00 -0.01 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.01 0.10 0.00 0.00 0.00 5 1 0.03 0.02 -0.02 0.16 0.04 -0.46 0.02 0.00 -0.03 6 1 -0.03 -0.02 -0.02 0.16 0.04 0.46 0.02 0.00 0.03 7 6 0.18 0.13 0.00 0.01 0.02 -0.01 0.01 0.02 0.03 8 1 -0.07 0.60 -0.07 -0.02 -0.05 -0.08 0.07 0.08 0.13 9 6 -0.18 -0.13 0.00 0.01 0.02 0.01 0.01 0.02 -0.03 10 1 0.07 -0.60 -0.07 -0.02 -0.05 0.08 0.07 0.08 -0.13 11 1 0.02 0.02 -0.01 0.24 0.19 0.02 -0.05 -0.01 0.00 12 1 -0.02 -0.02 -0.01 0.24 0.19 -0.02 -0.05 -0.01 0.00 13 6 0.02 0.00 0.00 -0.04 -0.03 0.11 0.00 0.00 0.00 14 1 0.01 0.03 0.03 -0.08 -0.11 0.18 0.02 0.02 -0.04 15 1 -0.05 -0.01 -0.03 -0.07 -0.08 0.24 -0.01 -0.01 0.02 16 6 -0.02 0.00 0.00 -0.04 -0.03 -0.11 0.00 0.00 0.00 17 1 -0.01 -0.03 0.03 -0.08 -0.11 -0.18 0.02 0.02 0.04 18 1 0.05 0.01 -0.03 -0.07 -0.08 -0.24 -0.01 -0.01 -0.02 19 8 -0.09 -0.12 0.05 0.00 -0.01 0.00 0.04 -0.03 0.02 20 8 0.09 0.12 0.05 0.00 -0.01 0.00 0.04 -0.03 -0.02 21 6 0.00 0.00 -0.14 0.00 0.01 0.00 -0.18 0.04 0.00 22 1 0.00 0.00 0.28 0.02 0.03 0.00 0.42 0.46 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.71 0.00 34 35 36 A' A" A' Frequencies -- 1187.6577 1191.3301 1198.8182 Red. masses -- 1.1798 1.1627 1.9755 Frc consts -- 0.9805 0.9723 1.6727 IR Inten -- 65.5540 0.0072 235.2522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.02 0.00 0.03 0.01 0.00 0.00 2 6 0.02 0.00 0.00 0.06 0.02 -0.04 0.00 0.01 0.00 3 6 0.02 0.00 0.00 -0.06 -0.02 -0.04 0.00 0.01 0.00 4 6 -0.01 -0.01 -0.02 0.02 0.00 0.03 0.01 0.00 0.00 5 1 -0.22 -0.06 0.37 -0.21 -0.06 0.36 0.13 0.03 -0.21 6 1 -0.22 -0.06 -0.37 0.21 0.06 0.36 0.13 0.03 0.21 7 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.06 -0.04 8 1 -0.07 -0.03 -0.06 -0.01 0.03 0.00 -0.20 -0.36 -0.35 9 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.06 -0.06 0.04 10 1 -0.07 -0.03 0.06 0.01 -0.03 0.00 -0.20 -0.36 0.35 11 1 0.34 0.22 0.02 -0.49 -0.24 -0.05 -0.19 -0.13 -0.01 12 1 0.34 0.22 -0.02 0.49 0.24 -0.05 -0.19 -0.13 0.01 13 6 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.14 -0.14 0.28 0.03 0.02 -0.07 0.05 0.05 -0.12 15 1 0.04 0.03 -0.01 0.02 0.04 -0.09 0.02 0.04 -0.10 16 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.14 -0.28 -0.03 -0.02 -0.07 0.05 0.05 0.12 18 1 0.04 0.03 0.01 -0.02 -0.04 -0.09 0.02 0.04 0.10 19 8 0.03 0.04 0.00 0.00 0.00 0.00 0.08 0.11 -0.03 20 8 0.03 0.04 0.00 0.00 0.00 0.00 0.08 0.11 0.03 21 6 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.06 -0.11 0.00 22 1 0.05 0.03 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 23 1 -0.02 -0.12 0.00 0.00 0.00 -0.01 -0.04 -0.17 0.00 37 38 39 A" A' A" Frequencies -- 1212.6395 1233.9268 1290.5962 Red. masses -- 1.0771 1.1030 1.0922 Frc consts -- 0.9332 0.9895 1.0718 IR Inten -- 0.3223 4.8196 3.6953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.04 0.01 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 -0.03 0.04 -0.01 0.01 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 5 1 0.00 0.00 -0.01 -0.09 -0.02 0.17 0.01 -0.01 -0.02 6 1 0.00 0.00 -0.01 -0.09 -0.02 -0.17 -0.01 0.01 -0.02 7 6 -0.03 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 8 1 0.02 0.03 0.08 -0.01 -0.11 -0.06 0.04 0.03 0.06 9 6 0.03 0.02 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 10 1 -0.02 -0.03 0.08 -0.01 -0.11 0.06 -0.04 -0.03 0.06 11 1 0.00 0.00 0.00 0.13 0.00 -0.02 0.01 0.02 0.01 12 1 0.00 0.00 0.00 0.13 0.00 0.02 -0.01 -0.02 0.01 13 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.03 -0.04 0.00 14 1 0.00 0.00 0.00 0.15 0.15 -0.22 -0.14 -0.09 0.42 15 1 0.00 0.00 0.00 -0.28 -0.25 0.43 0.15 0.16 -0.48 16 6 0.00 0.00 0.00 0.03 -0.02 0.00 -0.03 0.04 0.00 17 1 0.00 0.00 0.00 0.15 0.15 0.22 0.14 0.09 0.42 18 1 0.00 0.00 0.00 -0.28 -0.25 -0.43 -0.15 -0.16 -0.48 19 8 -0.03 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 20 8 0.03 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 23 1 0.00 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 40 41 42 A" A' A" Frequencies -- 1305.0063 1324.0236 1370.2931 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5257 9.8494 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 0.05 0.02 0.01 -0.03 2 6 0.00 0.00 0.00 0.08 0.06 0.02 0.03 0.01 -0.01 3 6 0.00 0.00 0.00 0.08 0.06 -0.02 -0.03 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.06 -0.02 -0.05 -0.02 -0.01 -0.03 5 1 0.01 0.00 -0.01 -0.12 -0.04 0.14 -0.13 -0.03 0.23 6 1 -0.01 0.00 -0.01 -0.12 -0.04 -0.14 0.13 0.03 0.23 7 6 -0.05 -0.06 -0.06 0.00 -0.02 -0.03 0.00 0.00 0.00 8 1 0.22 0.36 0.46 0.02 0.14 0.07 0.00 0.01 0.00 9 6 0.05 0.06 -0.06 0.00 -0.02 0.03 0.00 0.00 0.00 10 1 -0.22 -0.36 0.46 0.02 0.14 -0.07 0.00 -0.01 0.00 11 1 -0.01 0.00 0.00 0.03 0.06 -0.02 0.28 0.16 -0.01 12 1 0.01 0.00 0.00 0.03 0.06 0.02 -0.28 -0.16 -0.01 13 6 -0.01 0.00 0.00 -0.05 -0.06 0.13 -0.05 -0.05 0.08 14 1 0.02 0.00 -0.07 0.23 0.23 -0.42 0.17 0.18 -0.35 15 1 -0.03 -0.02 0.06 0.14 0.13 -0.27 0.13 0.13 -0.29 16 6 0.01 0.00 0.00 -0.05 -0.06 -0.13 0.05 0.05 0.08 17 1 -0.02 0.00 -0.07 0.23 0.23 0.42 -0.17 -0.18 -0.35 18 1 0.03 0.02 0.06 0.14 0.13 0.27 -0.13 -0.13 -0.29 19 8 -0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.01 0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.40 0.01 0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 43 44 45 A" A" A' Frequencies -- 1405.1444 1459.6098 1461.2354 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6899 3.5774 IR Inten -- 2.7882 5.4382 58.7119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 0.00 0.00 0.00 0.05 0.01 -0.09 2 6 -0.08 -0.06 -0.04 0.00 0.00 0.00 -0.05 -0.06 0.06 3 6 0.08 0.06 -0.04 0.00 0.00 0.00 -0.05 -0.06 -0.06 4 6 0.02 0.00 0.06 0.00 0.00 0.00 0.05 0.01 0.09 5 1 0.25 0.06 -0.40 -0.01 0.00 0.01 -0.08 0.01 0.12 6 1 -0.25 -0.06 -0.40 0.01 0.00 0.01 -0.08 0.01 -0.12 7 6 0.00 0.00 0.00 -0.04 -0.05 -0.03 0.01 0.07 0.23 8 1 0.00 0.00 0.00 0.05 0.10 0.15 -0.17 -0.41 -0.16 9 6 0.00 0.00 0.00 0.04 0.05 -0.03 0.01 0.07 -0.23 10 1 0.00 0.00 0.00 -0.05 -0.10 0.15 -0.17 -0.41 0.16 11 1 -0.32 -0.15 -0.05 0.01 0.01 0.00 0.10 0.18 -0.04 12 1 0.32 0.15 -0.05 -0.01 -0.01 0.00 0.10 0.18 0.04 13 6 -0.06 -0.06 0.05 0.00 0.00 0.00 0.00 0.01 0.07 14 1 0.08 0.11 -0.23 0.00 -0.01 0.00 0.10 0.02 -0.20 15 1 0.09 0.06 -0.18 -0.01 -0.01 0.01 0.05 0.12 -0.24 16 6 0.06 0.06 0.05 0.00 0.00 0.00 0.00 0.01 -0.07 17 1 -0.08 -0.11 -0.23 0.00 0.01 0.00 0.10 0.02 0.20 18 1 -0.09 -0.06 -0.18 0.01 0.01 0.01 0.05 0.12 0.24 19 8 0.00 0.00 0.00 0.02 0.04 0.02 -0.01 -0.02 -0.03 20 8 0.00 0.00 0.00 -0.02 -0.04 0.02 -0.01 -0.02 0.03 21 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.03 0.02 0.00 22 1 0.00 0.00 0.03 0.00 0.00 0.69 -0.07 -0.05 0.00 23 1 0.00 0.00 0.04 0.00 0.00 0.65 0.03 -0.01 0.00 46 47 48 A' A" A' Frequencies -- 1483.5683 1518.1582 1539.0021 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6913 0.8050 9.8790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.12 -0.02 -0.01 0.01 -0.02 0.00 0.04 2 6 0.13 0.06 0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 3 6 0.13 0.06 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 4 6 -0.04 -0.02 0.12 0.02 0.01 0.01 -0.02 0.00 -0.04 5 1 -0.26 -0.07 0.25 0.02 0.00 -0.06 0.02 0.00 -0.03 6 1 -0.26 -0.07 -0.25 -0.02 0.00 -0.06 0.02 0.00 0.03 7 6 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 8 1 -0.04 -0.04 -0.02 0.00 -0.02 -0.01 -0.05 -0.07 -0.03 9 6 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 10 1 -0.04 -0.04 0.02 0.00 0.02 -0.01 -0.05 -0.07 0.03 11 1 -0.48 -0.22 -0.01 0.02 0.01 -0.01 -0.01 -0.02 0.01 12 1 -0.48 -0.22 0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 13 6 -0.01 -0.01 -0.03 0.03 0.03 0.04 -0.04 -0.04 -0.04 14 1 -0.09 -0.11 0.10 0.01 -0.45 -0.21 -0.02 0.44 0.23 15 1 -0.08 -0.06 0.07 -0.43 -0.01 -0.24 0.42 0.00 0.25 16 6 -0.01 -0.01 0.03 -0.03 -0.03 0.04 -0.04 -0.04 0.04 17 1 -0.09 -0.11 -0.10 -0.01 0.45 -0.21 -0.02 0.44 -0.23 18 1 -0.08 -0.06 -0.07 0.43 0.01 -0.24 0.42 0.00 -0.25 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 1 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 49 50 51 A' A' A" Frequencies -- 1568.9642 1573.4287 1613.1506 Red. masses -- 2.6795 1.2377 3.8025 Frc consts -- 3.8863 1.8053 5.8301 IR Inten -- 18.6560 1.1528 1.7839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.18 0.02 0.00 -0.05 0.21 0.07 -0.12 2 6 0.09 0.03 -0.08 -0.02 -0.01 0.02 -0.21 -0.08 0.09 3 6 0.09 0.03 0.08 -0.02 -0.01 -0.02 0.21 0.08 0.09 4 6 -0.09 -0.02 -0.18 0.02 0.00 0.05 -0.21 -0.07 -0.12 5 1 0.13 0.01 -0.17 -0.03 0.00 0.04 -0.09 0.00 0.44 6 1 0.13 0.01 0.17 -0.03 0.00 -0.04 0.09 0.00 0.44 7 6 0.01 0.00 0.13 -0.01 -0.01 -0.05 0.00 0.01 0.00 8 1 -0.13 -0.08 -0.05 0.04 0.04 0.02 0.02 -0.02 0.01 9 6 0.01 0.00 -0.13 -0.01 -0.01 0.05 0.00 -0.01 0.00 10 1 -0.13 -0.08 0.05 0.04 0.04 -0.02 -0.02 0.02 0.01 11 1 0.00 -0.03 0.08 0.00 0.01 -0.02 -0.24 -0.15 0.10 12 1 0.00 -0.03 -0.08 0.00 0.01 0.02 0.24 0.15 0.10 13 6 0.01 0.02 -0.02 0.00 0.00 0.01 -0.03 -0.02 -0.01 14 1 -0.06 -0.31 -0.01 0.02 0.07 0.00 -0.07 -0.21 0.00 15 1 -0.26 -0.06 -0.04 0.06 0.01 0.00 -0.13 -0.03 -0.05 16 6 0.01 0.02 0.02 0.00 0.00 -0.01 0.03 0.02 -0.01 17 1 -0.06 -0.31 0.01 0.02 0.07 0.00 0.07 0.21 0.00 18 1 -0.26 -0.06 0.04 0.06 0.01 0.00 0.13 0.03 -0.05 19 8 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.03 0.06 0.00 0.03 0.08 0.00 0.00 0.00 0.00 22 1 -0.36 -0.24 0.00 -0.57 -0.38 0.00 0.00 0.00 0.00 23 1 0.13 -0.39 0.00 0.19 -0.66 0.00 0.00 0.00 0.00 52 53 54 A' A" A' Frequencies -- 2966.6348 3016.5024 3032.3296 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5605 5.6902 5.7450 IR Inten -- 203.6894 36.2156 76.5041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 13 6 0.00 0.00 0.00 0.02 0.04 0.03 -0.02 -0.03 -0.03 14 1 -0.01 0.00 0.00 -0.36 0.09 -0.13 0.42 -0.10 0.15 15 1 0.00 -0.01 0.00 0.15 -0.53 -0.18 -0.14 0.49 0.16 16 6 0.00 0.00 0.00 -0.02 -0.04 0.03 -0.02 -0.03 0.03 17 1 -0.01 0.00 0.00 0.36 -0.09 -0.13 0.42 -0.10 -0.15 18 1 0.00 -0.01 0.00 -0.15 0.53 -0.18 -0.14 0.49 -0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.58 -0.79 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 1 -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A" A' A' Frequencies -- 3033.4198 3058.2856 3111.6130 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2509 IR Inten -- 3.7184 54.7704 40.9535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 6 -0.05 0.04 -0.01 -0.05 0.04 0.00 0.00 0.00 0.00 14 1 0.54 -0.11 0.21 0.49 -0.10 0.19 0.00 0.00 0.00 15 1 0.08 -0.36 -0.13 0.10 -0.42 -0.15 0.00 0.00 0.00 16 6 0.05 -0.04 -0.01 -0.05 0.04 0.00 0.00 0.00 0.00 17 1 -0.54 0.11 0.21 0.49 -0.10 -0.19 0.00 0.00 0.00 18 1 -0.08 0.36 -0.13 0.10 -0.42 0.15 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.96 -0.22 0.00 58 59 60 A" A' A" Frequencies -- 3160.3554 3163.3314 3182.8156 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0171 2.4041 29.6702 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.04 -0.02 -0.02 2 6 0.00 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 3 6 0.00 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 4 6 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.04 0.02 -0.02 5 1 -0.24 -0.13 -0.16 0.16 0.08 0.11 0.49 0.26 0.31 6 1 0.24 0.13 -0.16 0.16 0.08 -0.11 -0.49 -0.26 0.31 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.08 0.62 0.03 -0.09 0.67 0.02 -0.04 0.31 12 1 -0.03 0.08 0.62 0.03 -0.09 -0.67 -0.02 0.04 0.31 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.00 0.01 0.03 0.00 0.01 0.01 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.00 0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A' A" A' Frequencies -- 3198.6484 3240.2043 3259.5875 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9026 IR Inten -- 25.2825 0.3596 8.2342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.52 0.27 0.34 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.52 0.27 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 0.02 -0.04 -0.04 -0.02 0.04 8 1 0.00 0.00 0.00 -0.52 -0.21 0.43 0.51 0.20 -0.44 9 6 0.00 0.00 0.00 -0.04 -0.02 -0.04 -0.04 -0.02 -0.04 10 1 0.00 0.00 0.00 0.52 0.21 0.43 0.51 0.20 0.44 11 1 -0.01 0.03 -0.20 0.00 0.00 0.01 0.00 0.00 0.01 12 1 -0.01 0.03 0.20 0.00 0.00 0.01 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.854431806.418791945.94444 X -0.02682 0.00000 0.99964 Y 0.99964 0.00000 0.02682 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95349 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507889.2 (Joules/Mol) 121.38844 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 160.30 189.69 233.97 241.44 (Kelvin) 334.59 380.67 562.80 759.02 790.30 838.21 859.50 1008.57 1071.32 1123.97 1176.33 1177.49 1205.12 1222.08 1247.13 1332.11 1383.33 1383.72 1398.69 1450.49 1463.11 1474.67 1513.38 1542.84 1554.13 1599.02 1674.71 1708.77 1714.06 1724.83 1744.72 1775.34 1856.88 1877.61 1904.97 1971.54 2021.69 2100.05 2102.39 2134.52 2184.29 2214.28 2257.39 2263.81 2320.96 4268.32 4340.07 4362.84 4364.41 4400.19 4476.91 4547.04 4551.32 4579.36 4602.14 4661.93 4689.81 Zero-point correction= 0.193445 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158441 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332145 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.670 95.626 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.708 25.094 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.244 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.625 1.882 2.460 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132533D-72 -72.877675 -167.807049 Total V=0 0.126056D+17 16.100563 37.072916 Vib (Bot) 0.278691D-86 -86.554877 -199.299970 Vib (Bot) 1 0.313201D+01 0.495823 1.141675 Vib (Bot) 2 0.183777D+01 0.264291 0.608552 Vib (Bot) 3 0.154555D+01 0.189083 0.435379 Vib (Bot) 4 0.124218D+01 0.094184 0.216867 Vib (Bot) 5 0.120178D+01 0.079826 0.183805 Vib (Bot) 6 0.845991D+00 -0.072634 -0.167246 Vib (Bot) 7 0.732454D+00 -0.135219 -0.311354 Vib (Bot) 8 0.458578D+00 -0.338586 -0.779624 Vib (Bot) 9 0.303851D+00 -0.517340 -1.191218 Vib (Bot) 10 0.285899D+00 -0.543788 -1.252118 Vib (Bot) 11 0.260882D+00 -0.583556 -1.343688 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383774 Vib (V=0) 0.265070D+03 2.423361 5.579994 Vib (V=0) 1 0.367167D+01 0.564864 1.300647 Vib (V=0) 2 0.240457D+01 0.381038 0.877372 Vib (V=0) 3 0.212441D+01 0.327239 0.753496 Vib (V=0) 4 0.183903D+01 0.264590 0.609240 Vib (V=0) 5 0.180164D+01 0.255669 0.588700 Vib (V=0) 6 0.148270D+01 0.171054 0.393865 Vib (V=0) 7 0.138684D+01 0.142027 0.327029 Vib (V=0) 8 0.117845D+01 0.071311 0.164200 Vib (V=0) 9 0.108509D+01 0.035464 0.081659 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026928 0.062005 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645093D+06 5.809623 13.377150 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001368 -0.000000006 0.000000313 2 6 -0.000000048 -0.000000004 -0.000000675 3 6 -0.000000048 0.000000004 -0.000000675 4 6 0.000001368 0.000000006 0.000000313 5 1 0.000001289 0.000000038 -0.000000107 6 1 0.000001289 -0.000000038 -0.000000107 7 6 0.000003653 -0.000001610 0.000001433 8 1 -0.000001136 -0.000000236 0.000000459 9 6 0.000003653 0.000001610 0.000001433 10 1 -0.000001136 0.000000236 0.000000459 11 1 0.000000289 -0.000000010 -0.000000567 12 1 0.000000289 0.000000010 -0.000000567 13 6 -0.000000423 -0.000000428 -0.000001303 14 1 -0.000000835 -0.000000068 -0.000000840 15 1 -0.000000200 -0.000000013 -0.000001541 16 6 -0.000000423 0.000000428 -0.000001303 17 1 -0.000000835 0.000000068 -0.000000840 18 1 -0.000000200 0.000000013 -0.000001541 19 8 -0.000006417 -0.000001965 -0.000004267 20 8 -0.000006417 0.000001965 -0.000004267 21 6 0.000001992 0.000000000 0.000008722 22 1 0.000001989 0.000000000 0.000002430 23 1 0.000000941 0.000000000 0.000003037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008722 RMS 0.000002037 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003096 RMS 0.000000741 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 --- -0.03048 0.00063 0.00209 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02913 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08442 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11629 0.11816 Eigenvalues --- 0.11895 0.13272 0.14273 0.18201 0.19477 Eigenvalues --- 0.24540 0.25586 0.26776 0.27962 0.28371 Eigenvalues --- 0.31353 0.31973 0.32373 0.32974 0.33210 Eigenvalues --- 0.33249 0.33664 0.34741 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56943 0.56943 0.17308 -0.17308 -0.15256 D67 D3 D33 D46 D20 1 0.15256 -0.12040 0.12040 -0.11464 0.11464 Angle between quadratic step and forces= 55.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022705 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.89D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61426 0.00000 0.00000 -0.00001 -0.00001 2.61425 R14 2.63215 0.00000 0.00000 -0.00002 -0.00002 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63215 0.00000 0.00000 -0.00002 -0.00002 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R23 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R24 2.08727 0.00000 0.00000 -0.00002 -0.00002 2.08725 R25 2.06653 0.00000 0.00000 0.00002 0.00002 2.06655 A1 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A7 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A8 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A9 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A13 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A14 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A15 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A20 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A21 1.78476 0.00000 0.00000 0.00007 0.00007 1.78483 A22 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A23 2.03269 0.00000 0.00000 -0.00005 -0.00005 2.03264 A24 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A25 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A26 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A27 1.78476 0.00000 0.00000 0.00007 0.00007 1.78483 A28 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A29 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A30 2.03269 0.00000 0.00000 -0.00005 -0.00005 2.03264 A31 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A32 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A39 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.84711 0.00000 0.00000 0.00011 0.00011 1.84721 A44 1.84711 0.00000 0.00000 0.00011 0.00011 1.84721 A45 1.87255 0.00000 0.00000 0.00005 0.00005 1.87260 A46 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91795 A47 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A48 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91795 A49 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A50 1.93008 0.00000 0.00000 -0.00003 -0.00003 1.93005 D1 -1.15236 0.00000 0.00000 0.00001 0.00001 -1.15234 D2 -2.98725 0.00000 0.00000 0.00000 0.00000 -2.98724 D3 0.58095 0.00000 0.00000 0.00001 0.00001 0.58096 D4 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D5 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D6 -2.81020 0.00000 0.00000 0.00002 0.00002 -2.81018 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D9 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.03984 0.00000 0.00000 -0.00002 -0.00002 -3.03987 D12 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D13 -1.00138 0.00000 0.00000 -0.00007 -0.00007 -1.00145 D14 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D15 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D16 1.11276 0.00000 0.00000 -0.00006 -0.00006 1.11270 D17 1.11977 0.00000 0.00000 -0.00002 -0.00002 1.11975 D18 -1.12705 0.00000 0.00000 -0.00001 -0.00001 -1.12706 D19 -3.12495 0.00000 0.00000 -0.00007 -0.00007 -3.12502 D20 -0.55046 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D21 -2.72541 0.00000 0.00000 -0.00002 -0.00002 -2.72543 D22 1.55811 0.00000 0.00000 -0.00002 -0.00002 1.55809 D23 1.21341 0.00000 0.00000 0.00001 0.00001 1.21342 D24 -0.96153 0.00000 0.00000 0.00001 0.00001 -0.96153 D25 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D26 3.00534 0.00000 0.00000 0.00000 0.00000 3.00534 D27 0.83040 0.00000 0.00000 -0.00001 -0.00001 0.83039 D28 -1.16927 0.00000 0.00000 -0.00001 -0.00001 -1.16928 D29 1.15236 0.00000 0.00000 -0.00001 -0.00001 1.15234 D30 -1.73968 0.00000 0.00000 -0.00002 -0.00002 -1.73970 D31 2.98725 0.00000 0.00000 0.00000 0.00000 2.98724 D32 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D33 -0.58095 0.00000 0.00000 -0.00001 -0.00001 -0.58096 D34 2.81020 0.00000 0.00000 -0.00002 -0.00002 2.81018 D35 -0.99652 0.00000 0.00000 0.00001 0.00001 -0.99651 D36 3.03984 0.00000 0.00000 0.00002 0.00002 3.03987 D37 1.00138 0.00000 0.00000 0.00007 0.00007 1.00145 D38 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D39 0.92571 0.00000 0.00000 0.00001 0.00001 0.92572 D40 -1.11276 0.00000 0.00000 0.00006 0.00006 -1.11270 D41 1.12705 0.00000 0.00000 0.00001 0.00001 1.12706 D42 -1.11977 0.00000 0.00000 0.00002 0.00002 -1.11975 D43 3.12495 0.00000 0.00000 0.00007 0.00007 3.12502 D44 2.72541 0.00000 0.00000 0.00002 0.00002 2.72543 D45 -1.55811 0.00000 0.00000 0.00002 0.00002 -1.55809 D46 0.55046 0.00000 0.00000 0.00001 0.00001 0.55048 D47 0.96153 0.00000 0.00000 -0.00001 -0.00001 0.96153 D48 2.96120 0.00000 0.00000 0.00000 0.00000 2.96120 D49 -1.21341 0.00000 0.00000 -0.00001 -0.00001 -1.21342 D50 -0.83040 0.00000 0.00000 0.00001 0.00001 -0.83039 D51 1.16927 0.00000 0.00000 0.00001 0.00001 1.16928 D52 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.77286 0.00000 0.00000 -0.00002 -0.00002 1.77285 D55 -1.91785 0.00000 0.00000 -0.00009 -0.00009 -1.91794 D56 -1.77286 0.00000 0.00000 0.00002 0.00002 -1.77285 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.59247 0.00000 0.00000 -0.00008 -0.00008 2.59240 D59 1.91785 0.00000 0.00000 0.00009 0.00009 1.91794 D60 -2.59247 0.00000 0.00000 0.00008 0.00008 -2.59240 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.16115 0.00000 0.00000 -0.00049 -0.00049 2.16065 D63 -2.47126 0.00000 0.00000 -0.00048 -0.00048 -2.47174 D64 0.18770 0.00000 0.00000 -0.00053 -0.00053 0.18717 D65 -2.16115 0.00000 0.00000 0.00049 0.00049 -2.16065 D66 -0.18770 0.00000 0.00000 0.00053 0.00053 -0.18717 D67 2.47126 0.00000 0.00000 0.00048 0.00048 2.47174 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.16731 0.00000 0.00000 0.00001 0.00001 2.16732 D70 -2.09732 0.00000 0.00000 0.00000 0.00000 -2.09732 D71 -2.16731 0.00000 0.00000 -0.00001 -0.00001 -2.16732 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.01855 0.00000 0.00000 0.00000 0.00000 2.01855 D74 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 D75 -2.01855 0.00000 0.00000 0.00000 0.00000 -2.01855 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.30231 0.00000 0.00000 0.00087 0.00087 -0.30144 D78 1.78237 0.00000 0.00000 0.00087 0.00087 1.78325 D79 -2.37687 0.00000 0.00000 0.00083 0.00083 -2.37604 D80 0.30231 0.00000 0.00000 -0.00087 -0.00087 0.30144 D81 -1.78237 0.00000 0.00000 -0.00087 -0.00087 -1.78325 D82 2.37687 0.00000 0.00000 -0.00083 -0.00083 2.37604 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001545 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-6.503941D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.301 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5413 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1309 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.762 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3148 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0003 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6692 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4808 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1914 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9486 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3148 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0003 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6692 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4808 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1914 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9486 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5413 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.762 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5826 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0505 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2593 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2479 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4647 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9496 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0505 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5826 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2593 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2479 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9496 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4647 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1646 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0582 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8254 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3238 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9627 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1843 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8254 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1646 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0582 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9627 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1843 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3238 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8314 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8314 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2894 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8913 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5607 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8913 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5607 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5853 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0253 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1565 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2858 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6762 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4551 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0127 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7556 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7556 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1703 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0964 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3747 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0391 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2275 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7565 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1579 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5754 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0464 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5392 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1544 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2729 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5234 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0917 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6645 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1936 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5784 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9944 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0253 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6762 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1565 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4551 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2858 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0127 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0964 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1703 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3747 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2275 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0391 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7565 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5754 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1579 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0464 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1544 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2729 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5392 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0917 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6645 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5234 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5784 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9944 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1936 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5777 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8846 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5777 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5378 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8846 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5378 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.8246 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.5929 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7546 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.8246 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7546 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.5929 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1778 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1677 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1778 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6545 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1677 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6545 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.3211 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1225 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1844 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.3211 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.1225 -DE/DX = 0.0 ! ! 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SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 5 minutes 36.0 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 17:36:36 2017.