Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10027726/Gau-31622.inp" -scrdir="/home/scan-user-1/run/10027726/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31623. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 7-Mar-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3787126.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity int=gr id=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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------------------ ex2 endo ts dft b3lyp 6-31gd gfprint ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60015 -0.7033 1.45278 C 0.60078 0.70464 1.4523 C 0.99141 1.35681 0.29061 C -0.6225 0.69932 -0.95604 C -0.62255 -0.70005 -0.95532 H 0.13917 1.25052 2.26984 H 0.13809 -1.24825 2.27068 O -1.74911 1.16436 -0.24431 O -1.74952 -1.16415 -0.24334 C 0.98996 -1.35656 0.29135 H 0.83526 -2.42995 0.18976 C 2.08089 -0.77195 -0.57389 H 3.05421 -1.13769 -0.18169 H 2.01842 -1.15815 -1.60807 C 2.08132 0.7706 -0.57474 C -2.40426 0.00043 0.32795 H -2.2383 0.0009 1.41319 H -3.44971 0.00047 -0.0049 H -0.29547 -1.41507 -1.68584 H -0.29464 1.41375 -1.68672 H 3.05519 1.13624 -0.1838 H 2.01826 1.15571 -1.60929 H 0.83737 2.43019 0.18805 Add virtual bond connecting atoms C3 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C10 and C5 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.3884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1427 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(3,23) 1.0892 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3994 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.4114 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.0732 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.4115 calculate D2E/DX2 analytically ! ! R13 R(5,10) 2.1414 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.0733 calculate D2E/DX2 analytically ! ! R15 R(8,16) 1.4531 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.453 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0892 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.5101 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.5426 calculate D2E/DX2 analytically ! ! R22 R(15,21) 1.1113 calculate D2E/DX2 analytically ! ! R23 R(15,22) 1.1057 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 120.1476 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 118.0409 calculate D2E/DX2 analytically ! ! A3 A(7,1,10) 120.8889 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0451 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1457 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.8886 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 97.5133 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.0148 calculate D2E/DX2 analytically ! ! A9 A(2,3,23) 120.1273 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 95.2277 calculate D2E/DX2 analytically ! ! A11 A(4,3,23) 98.1106 calculate D2E/DX2 analytically ! ! A12 A(15,3,23) 115.5096 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 107.8533 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 101.931 calculate D2E/DX2 analytically ! ! A15 A(3,4,20) 87.8074 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 109.2205 calculate D2E/DX2 analytically ! ! A17 A(5,4,20) 131.763 calculate D2E/DX2 analytically ! ! A18 A(8,4,20) 111.582 calculate D2E/DX2 analytically ! ! A19 A(4,5,9) 109.2129 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 107.8698 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 131.7477 calculate D2E/DX2 analytically ! ! A22 A(9,5,10) 101.9329 calculate D2E/DX2 analytically ! ! A23 A(9,5,19) 111.5679 calculate D2E/DX2 analytically ! ! A24 A(10,5,19) 87.8525 calculate D2E/DX2 analytically ! ! A25 A(4,8,16) 107.1314 calculate D2E/DX2 analytically ! ! A26 A(5,9,16) 107.1315 calculate D2E/DX2 analytically ! ! A27 A(1,10,5) 97.5472 calculate D2E/DX2 analytically ! ! A28 A(1,10,11) 120.1202 calculate D2E/DX2 analytically ! ! A29 A(1,10,12) 119.9984 calculate D2E/DX2 analytically ! ! A30 A(5,10,11) 98.0983 calculate D2E/DX2 analytically ! ! A31 A(5,10,12) 95.2637 calculate D2E/DX2 analytically ! ! A32 A(11,10,12) 115.5091 calculate D2E/DX2 analytically ! ! A33 A(10,12,13) 107.6438 calculate D2E/DX2 analytically ! ! A34 A(10,12,14) 111.092 calculate D2E/DX2 analytically ! ! A35 A(10,12,15) 112.8076 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 105.3448 calculate D2E/DX2 analytically ! ! A37 A(13,12,15) 109.2122 calculate D2E/DX2 analytically ! ! A38 A(14,12,15) 110.4126 calculate D2E/DX2 analytically ! ! A39 A(3,15,12) 112.81 calculate D2E/DX2 analytically ! ! A40 A(3,15,21) 107.6496 calculate D2E/DX2 analytically ! ! A41 A(3,15,22) 111.0884 calculate D2E/DX2 analytically ! ! A42 A(12,15,21) 109.2123 calculate D2E/DX2 analytically ! ! A43 A(12,15,22) 110.413 calculate D2E/DX2 analytically ! ! A44 A(21,15,22) 105.3394 calculate D2E/DX2 analytically ! ! A45 A(8,16,9) 106.4983 calculate D2E/DX2 analytically ! ! A46 A(8,16,17) 108.7112 calculate D2E/DX2 analytically ! ! A47 A(8,16,18) 108.0662 calculate D2E/DX2 analytically ! ! A48 A(9,16,17) 108.716 calculate D2E/DX2 analytically ! ! A49 A(9,16,18) 108.0664 calculate D2E/DX2 analytically ! ! A50 A(17,16,18) 116.3554 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -169.1201 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -0.0013 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -0.0133 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,6) 169.1055 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,5) -65.1146 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) -169.0689 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,12) 35.4501 calculate D2E/DX2 analytically ! ! D8 D(7,1,10,5) 103.9078 calculate D2E/DX2 analytically ! ! D9 D(7,1,10,11) -0.0466 calculate D2E/DX2 analytically ! ! D10 D(7,1,10,12) -155.5276 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 65.0956 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) -35.4097 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,23) 169.0454 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,4) -103.9387 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,15) 155.556 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,23) 0.011 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -57.2662 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 57.6666 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,20) 169.2675 calculate D2E/DX2 analytically ! ! D20 D(15,3,4,5) 63.9809 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,8) 178.9136 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,20) -69.4855 calculate D2E/DX2 analytically ! ! D23 D(23,3,4,5) -179.2838 calculate D2E/DX2 analytically ! ! D24 D(23,3,4,8) -64.3511 calculate D2E/DX2 analytically ! ! D25 D(23,3,4,20) 47.2499 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,12) 33.6781 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,21) -86.8815 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,22) 158.2695 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,12) -68.1217 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,21) 171.3187 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,22) 56.4697 calculate D2E/DX2 analytically ! ! D32 D(23,3,15,12) -169.6959 calculate D2E/DX2 analytically ! ! D33 D(23,3,15,21) 69.7445 calculate D2E/DX2 analytically ! ! D34 D(23,3,15,22) -45.1045 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) 110.0333 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,10) 0.009 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) -103.5807 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,9) 0.0158 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,10) -110.0085 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,19) 146.4018 calculate D2E/DX2 analytically ! ! D41 D(20,4,5,9) -146.4504 calculate D2E/DX2 analytically ! ! D42 D(20,4,5,10) 103.5253 calculate D2E/DX2 analytically ! ! D43 D(20,4,5,19) -0.0644 calculate D2E/DX2 analytically ! ! D44 D(3,4,8,16) -108.4156 calculate D2E/DX2 analytically ! ! D45 D(5,4,8,16) 5.5078 calculate D2E/DX2 analytically ! ! D46 D(20,4,8,16) 159.2042 calculate D2E/DX2 analytically ! ! D47 D(4,5,9,16) -5.5329 calculate D2E/DX2 analytically ! ! D48 D(10,5,9,16) 108.407 calculate D2E/DX2 analytically ! ! D49 D(19,5,9,16) -159.1656 calculate D2E/DX2 analytically ! ! D50 D(4,5,10,1) 57.2527 calculate D2E/DX2 analytically ! ! D51 D(4,5,10,11) 179.2684 calculate D2E/DX2 analytically ! ! D52 D(4,5,10,12) -63.9915 calculate D2E/DX2 analytically ! ! D53 D(9,5,10,1) -57.6787 calculate D2E/DX2 analytically ! ! D54 D(9,5,10,11) 64.337 calculate D2E/DX2 analytically ! ! D55 D(9,5,10,12) -178.9229 calculate D2E/DX2 analytically ! ! D56 D(19,5,10,1) -169.2749 calculate D2E/DX2 analytically ! ! D57 D(19,5,10,11) -47.2592 calculate D2E/DX2 analytically ! ! D58 D(19,5,10,12) 69.4808 calculate D2E/DX2 analytically ! ! D59 D(4,8,16,9) -8.7277 calculate D2E/DX2 analytically ! ! D60 D(4,8,16,17) 108.2502 calculate D2E/DX2 analytically ! ! D61 D(4,8,16,18) -124.629 calculate D2E/DX2 analytically ! ! D62 D(5,9,16,8) 8.7371 calculate D2E/DX2 analytically ! ! D63 D(5,9,16,17) -108.2376 calculate D2E/DX2 analytically ! ! D64 D(5,9,16,18) 124.6382 calculate D2E/DX2 analytically ! ! D65 D(1,10,12,13) 86.804 calculate D2E/DX2 analytically ! ! D66 D(1,10,12,14) -158.342 calculate D2E/DX2 analytically ! ! D67 D(1,10,12,15) -33.75 calculate D2E/DX2 analytically ! ! D68 D(5,10,12,13) -171.338 calculate D2E/DX2 analytically ! ! D69 D(5,10,12,14) -56.4839 calculate D2E/DX2 analytically ! ! D70 D(5,10,12,15) 68.108 calculate D2E/DX2 analytically ! ! D71 D(11,10,12,13) -69.7596 calculate D2E/DX2 analytically ! ! D72 D(11,10,12,14) 45.0945 calculate D2E/DX2 analytically ! ! D73 D(11,10,12,15) 169.6864 calculate D2E/DX2 analytically ! ! D74 D(10,12,15,3) 0.0419 calculate D2E/DX2 analytically ! ! D75 D(10,12,15,21) 119.7034 calculate D2E/DX2 analytically ! ! D76 D(10,12,15,22) -124.918 calculate D2E/DX2 analytically ! ! D77 D(13,12,15,3) -119.6107 calculate D2E/DX2 analytically ! ! D78 D(13,12,15,21) 0.0508 calculate D2E/DX2 analytically ! ! D79 D(13,12,15,22) 115.4294 calculate D2E/DX2 analytically ! ! D80 D(14,12,15,3) 125.0045 calculate D2E/DX2 analytically ! ! D81 D(14,12,15,21) -115.334 calculate D2E/DX2 analytically ! ! D82 D(14,12,15,22) 0.0446 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 0.600150 -0.703304 1.452779 2 6 0 0.600778 0.704636 1.452298 3 6 0 0.991412 1.356808 0.290609 4 6 0 -0.622503 0.699316 -0.956038 5 6 0 -0.622551 -0.700051 -0.955324 6 1 0 0.139174 1.250523 2.269839 7 1 0 0.138091 -1.248245 2.270679 8 8 0 -1.749109 1.164360 -0.244306 9 8 0 -1.749519 -1.164148 -0.243343 10 6 0 0.989963 -1.356555 0.291351 11 1 0 0.835259 -2.429952 0.189758 12 6 0 2.080889 -0.771948 -0.573889 13 1 0 3.054211 -1.137690 -0.181687 14 1 0 2.018422 -1.158146 -1.608072 15 6 0 2.081319 0.770604 -0.574737 16 6 0 -2.404263 0.000431 0.327950 17 1 0 -2.238300 0.000898 1.413189 18 1 0 -3.449710 0.000473 -0.004903 19 1 0 -0.295469 -1.415065 -1.685840 20 1 0 -0.294641 1.413751 -1.686715 21 1 0 3.055189 1.136236 -0.183801 22 1 0 2.018262 1.155706 -1.609292 23 1 0 0.837372 2.430187 0.188047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407940 0.000000 3 C 2.397454 1.388324 0.000000 4 C 3.043784 2.701208 2.142696 0.000000 5 C 2.700735 3.044064 2.896186 1.399367 0.000000 6 H 2.167378 1.086022 2.157535 3.360099 3.845340 7 H 1.086011 2.167388 3.381588 3.844893 3.359492 8 O 3.447794 2.934583 2.798861 1.411407 2.291442 9 O 2.934306 3.448398 3.762051 2.291418 1.411510 10 C 1.388383 2.397451 2.713363 2.895277 2.141354 11 H 2.152164 3.387422 3.791320 3.637339 2.535543 12 C 2.510913 2.911437 2.542817 3.101449 2.731163 13 H 2.980367 3.476119 3.271196 4.182396 3.782674 14 H 3.403996 3.852991 3.314322 3.293903 2.758744 15 C 2.911544 2.511021 1.510085 2.731506 3.101384 16 C 3.284354 3.284864 3.656742 2.304720 2.304770 17 H 2.924768 2.925259 3.678276 2.951580 2.951581 18 H 4.361365 4.361850 4.653014 3.063681 3.063799 19 H 3.340609 3.891568 3.639463 2.260568 1.073257 20 H 3.890886 3.340363 2.359446 1.073219 2.260667 21 H 3.476998 2.981146 2.129059 3.783209 4.182460 22 H 3.852692 3.403830 2.168983 2.758382 3.293236 23 H 3.387416 2.152170 1.089215 2.536943 3.638277 6 7 8 9 10 6 H 0.000000 7 H 2.498768 0.000000 8 O 3.145467 3.963248 0.000000 9 O 3.964074 3.144909 2.328508 0.000000 10 C 3.381584 2.157581 3.760912 2.797799 0.000000 11 H 4.284527 2.492530 4.448196 2.910483 1.089236 12 C 3.993424 3.477483 4.304277 3.864597 1.510141 13 H 4.495663 3.811834 5.326841 4.804199 2.129034 14 H 4.936745 4.311435 4.631218 4.007481 2.169079 15 C 3.477623 3.993530 3.864765 4.304464 2.542828 16 C 3.435511 3.434669 1.453078 1.453035 3.655615 17 H 2.819183 2.818312 2.083325 2.083348 3.677347 18 H 4.429127 4.428305 2.074606 2.074571 4.651880 19 H 4.789746 3.983698 3.293102 2.063497 2.359034 20 H 3.983611 4.788992 2.063545 3.293259 3.638344 21 H 3.812683 4.496630 4.804761 5.327338 3.271840 22 H 4.311336 4.936416 4.007037 4.630736 3.313804 23 H 2.492578 4.284532 2.911895 4.449421 3.791223 11 12 13 14 15 11 H 0.000000 12 C 2.209916 0.000000 13 H 2.594544 1.111281 0.000000 14 H 2.499912 1.105706 1.762910 0.000000 15 C 3.518619 1.542552 2.177750 2.189021 0.000000 16 C 4.052205 4.639663 5.599106 4.964940 4.639877 17 H 4.105189 4.816759 5.643641 5.347063 4.816991 18 H 4.930093 5.613190 6.605123 5.814896 5.613385 19 H 2.413796 2.701317 3.682359 2.329409 3.414794 20 H 4.424011 3.414499 4.470992 3.459928 2.700985 21 H 4.217266 2.177750 2.273927 2.892684 1.111279 22 H 4.182466 2.189025 2.893253 2.313852 1.105705 23 H 4.860140 3.518601 4.216732 4.182948 2.209855 16 17 18 19 20 16 C 0.000000 17 H 1.097856 0.000000 18 H 1.097156 1.865074 0.000000 19 H 3.241295 3.922184 3.844286 0.000000 20 H 3.241428 3.922164 3.844516 2.828816 0.000000 21 H 5.599782 5.644501 6.605730 4.471260 3.682000 22 H 4.964503 5.346709 5.814408 3.459490 2.328541 23 H 4.053577 4.106358 4.931512 4.425013 2.414400 21 22 23 21 H 0.000000 22 H 1.762845 0.000000 23 H 2.594473 2.499846 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 -0.600150 0.703304 1.452779 2 6 0 -0.600778 -0.704636 1.452298 3 6 0 -0.991412 -1.356808 0.290609 4 6 0 0.622503 -0.699316 -0.956038 5 6 0 0.622551 0.700051 -0.955324 6 1 0 -0.139174 -1.250523 2.269839 7 1 0 -0.138091 1.248245 2.270679 8 8 0 1.749109 -1.164360 -0.244306 9 8 0 1.749519 1.164148 -0.243343 10 6 0 -0.989963 1.356555 0.291351 11 1 0 -0.835259 2.429952 0.189758 12 6 0 -2.080889 0.771948 -0.573889 13 1 0 -3.054211 1.137690 -0.181687 14 1 0 -2.018422 1.158146 -1.608072 15 6 0 -2.081319 -0.770604 -0.574737 16 6 0 2.404263 -0.000431 0.327950 17 1 0 2.238300 -0.000898 1.413189 18 1 0 3.449710 -0.000474 -0.004903 19 1 0 0.295469 1.415065 -1.685840 20 1 0 0.294641 -1.413751 -1.686715 21 1 0 -3.055189 -1.136236 -0.183801 22 1 0 -2.018262 -1.155706 -1.609292 23 1 0 -0.837372 -2.430187 0.188047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534126 1.0813415 0.9941967 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134118937478 1.329051981557 2.745354349426 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 -1.134118937478 1.329051981557 2.745354349426 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 -1.134118937478 1.329051981557 2.745354349426 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134118937478 1.329051981557 2.745354349426 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.135306088217 -1.331569029798 2.744445391156 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 -1.135306088217 -1.331569029798 2.744445391156 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 -1.135306088217 -1.331569029798 2.744445391156 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.135306088217 -1.331569029798 2.744445391156 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.873497552957 -2.563995389598 0.549171329570 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 -1.873497552957 -2.563995389598 0.549171329570 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 -1.873497552957 -2.563995389598 0.549171329570 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.873497552957 -2.563995389598 0.549171329570 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.176359986867 -1.321516036678 -1.806650084813 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 1.176359986867 -1.321516036678 -1.806650084813 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 1.176359986867 -1.321516036678 -1.806650084813 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.176359986867 -1.321516036678 -1.806650084813 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.176451093996 1.322904352706 -1.805300820355 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 C5 Shell 18 SP 3 bf 62 - 65 1.176451093996 1.322904352706 -1.805300820355 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 C5 Shell 19 SP 1 bf 66 - 69 1.176451093996 1.322904352706 -1.805300820355 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.176451093996 1.322904352706 -1.805300820355 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -0.263001102518 -2.363146091338 4.289373983561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -0.263001102518 -2.363146091338 4.289373983561 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -0.260953814369 2.358841097971 4.290961353513 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -0.260953814369 2.358841097971 4.290961353513 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 25 S 6 bf 80 - 80 3.305336653512 -2.200322158674 -0.461671524803 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 O8 Shell 26 SP 3 bf 81 - 84 3.305336653512 -2.200322158674 -0.461671524803 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 O8 Shell 27 SP 1 bf 85 - 88 3.305336653512 -2.200322158674 -0.461671524803 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 28 D 1 bf 89 - 94 3.305336653512 -2.200322158674 -0.461671524803 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 95 - 95 3.306112107273 2.199920259442 -0.459851718537 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 O9 Shell 30 SP 3 bf 96 - 99 3.306112107273 2.199920259442 -0.459851718537 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 O9 Shell 31 SP 1 bf 100 - 103 3.306112107273 2.199920259442 -0.459851718537 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 104 - 109 3.306112107273 2.199920259442 -0.459851718537 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 -1.870758563661 2.563517579093 0.550573506361 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 C10 Shell 34 SP 3 bf 111 - 114 -1.870758563661 2.563517579093 0.550573506361 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 C10 Shell 35 SP 1 bf 115 - 118 -1.870758563661 2.563517579093 0.550573506361 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 -1.870758563661 2.563517579093 0.550573506361 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 -1.578410064965 4.591943896702 0.358590559342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 -1.578410064965 4.591943896702 0.358590559342 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 127 - 127 -3.932310102126 1.458770765773 -1.084493132857 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 C12 Shell 40 SP 3 bf 128 - 131 -3.932310102126 1.458770765773 -1.084493132857 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 C12 Shell 41 SP 1 bf 132 - 135 -3.932310102126 1.458770765773 -1.084493132857 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 136 - 141 -3.932310102126 1.458770765773 -1.084493132857 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 -5.771622016622 2.149923259476 -0.343338764087 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 -5.771622016622 2.149923259476 -0.343338764087 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -3.814264469315 2.188579200973 -3.038815774143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -3.814264469315 2.188579200973 -3.038815774143 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 47 S 6 bf 146 - 146 -3.933123125595 -1.456230059839 -1.086095620618 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 C15 Shell 48 SP 3 bf 147 - 150 -3.933123125595 -1.456230059839 -1.086095620618 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 C15 Shell 49 SP 1 bf 151 - 154 -3.933123125595 -1.456230059839 -1.086095620618 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 50 D 1 bf 155 - 160 -3.933123125595 -1.456230059839 -1.086095620618 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 51 S 6 bf 161 - 161 4.543398621307 -0.000815297951 0.619735593098 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 52 SP 3 bf 162 - 165 4.543398621307 -0.000815297951 0.619735593098 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 53 SP 1 bf 166 - 169 4.543398621307 -0.000815297951 0.619735593098 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 54 D 1 bf 170 - 175 4.543398621307 -0.000815297951 0.619735593098 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 4.229774002981 -0.001697752583 2.670540091825 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 4.229774002981 -0.001697752583 2.670540091825 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 6.519007137742 -0.000894965488 -0.009265419411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 6.519007137742 -0.000894965488 -0.009265419411 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 0.558355895522 2.674085087443 -3.185775996046 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 0.558355895522 2.674085087443 -3.185775996046 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 0.556790393131 -2.671602432645 -3.187429506412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 0.556790393131 -2.671602432645 -3.187429506412 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -5.773470819213 -2.147174126693 -0.347333645132 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -5.773470819213 -2.147174126693 -0.347333645132 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.813962774988 -2.183967391102 -3.041121240026 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 -3.813962774988 -2.183967391102 -3.041121240026 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -1.582404446477 -4.592387780450 0.355357237929 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 -1.582404446477 -4.592387780450 0.355357237929 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 658.5941007563 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485118908 A.U. after 15 cycles NFock= 15 Conv=0.35D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.47D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.71D-07 9.15D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.38D-10 4.08D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.84D-13 9.29D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.80D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16393 -19.16389 -10.28647 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18684 -10.18667 -10.16896 Alpha occ. eigenvalues -- -10.16845 -1.08231 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39270 -0.38372 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33183 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00592 0.01912 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11330 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16579 0.17116 0.17747 0.18602 0.19399 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24265 0.24354 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47749 0.49762 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56729 0.56855 0.57740 Alpha virt. eigenvalues -- 0.58338 0.60444 0.64149 0.65226 0.65948 Alpha virt. eigenvalues -- 0.68821 0.70222 0.72658 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77587 0.80106 0.81627 0.83721 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84880 0.86325 0.86489 0.88047 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90781 0.93820 Alpha virt. eigenvalues -- 0.94481 0.95440 0.96257 0.98253 1.02983 Alpha virt. eigenvalues -- 1.06446 1.08621 1.12205 1.14495 1.14723 Alpha virt. eigenvalues -- 1.19650 1.22466 1.23169 1.24551 1.29748 Alpha virt. eigenvalues -- 1.34486 1.37462 1.43124 1.44009 1.46355 Alpha virt. eigenvalues -- 1.47630 1.48041 1.54391 1.58066 1.63309 Alpha virt. eigenvalues -- 1.65285 1.65747 1.71054 1.72670 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78706 1.85420 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97106 1.98521 1.99432 Alpha virt. eigenvalues -- 2.01694 2.02783 2.02907 2.07050 2.09492 Alpha virt. eigenvalues -- 2.12022 2.15215 2.17239 2.19875 2.24154 Alpha virt. eigenvalues -- 2.24883 2.28815 2.29743 2.31929 2.32807 Alpha virt. eigenvalues -- 2.36715 2.40700 2.41055 2.44794 2.45850 Alpha virt. eigenvalues -- 2.46218 2.51499 2.54840 2.59468 2.63289 Alpha virt. eigenvalues -- 2.65852 2.68553 2.69544 2.70088 2.73520 Alpha virt. eigenvalues -- 2.75552 2.83975 2.85334 2.86958 2.93931 Alpha virt. eigenvalues -- 3.12535 3.13299 4.01601 4.11846 4.15135 Alpha virt. eigenvalues -- 4.24720 4.28715 4.38995 4.42126 4.46471 Alpha virt. eigenvalues -- 4.52188 4.64570 4.89258 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16393 -19.16389 -10.28647 -10.24268 -10.24215 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 2 2S -0.00006 0.00005 -0.00013 -0.00024 0.00048 3 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 4 2PY 0.00001 0.00002 0.00002 0.00005 0.00004 5 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 6 3S 0.00071 -0.00059 0.00132 -0.00004 -0.00143 7 3PX 0.00005 -0.00005 0.00006 0.00006 -0.00032 8 3PY -0.00020 0.00020 0.00025 -0.00031 0.00161 9 3PZ -0.00021 0.00022 -0.00036 -0.00015 -0.00004 10 4XX -0.00004 0.00007 -0.00011 -0.00014 0.00018 11 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 12 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 13 4XY -0.00002 0.00001 0.00002 -0.00006 0.00008 14 4XZ 0.00000 -0.00002 0.00002 -0.00006 0.00005 15 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 16 2 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 17 2S 0.00006 -0.00006 -0.00013 -0.00024 -0.00048 18 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 19 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 20 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 21 3S -0.00065 0.00065 0.00131 -0.00005 0.00143 22 3PX -0.00005 0.00004 0.00006 0.00006 0.00033 23 3PY -0.00022 0.00018 -0.00025 0.00030 0.00161 24 3PZ 0.00024 -0.00019 -0.00036 -0.00016 0.00004 25 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 26 4YY 0.00006 -0.00002 -0.00006 -0.00012 -0.00015 27 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 28 4XY -0.00001 0.00002 -0.00002 0.00006 0.00008 29 4XZ -0.00002 0.00000 0.00002 -0.00006 -0.00005 30 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 32 2S -0.00010 0.00001 0.00017 -0.00047 -0.00101 33 2PX 0.00007 0.00001 0.00002 -0.00005 0.00003 34 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 35 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 36 3S 0.00091 -0.00026 -0.00122 0.00198 0.00438 37 3PX -0.00024 -0.00009 -0.00029 0.00110 0.00155 38 3PY 0.00034 -0.00015 -0.00060 0.00030 0.00116 39 3PZ -0.00032 -0.00010 -0.00042 -0.00013 0.00011 40 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 41 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 42 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 43 4XY -0.00002 -0.00001 -0.00003 0.00010 0.00017 44 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 45 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 46 4 C 1S 0.00000 -0.00001 -0.00015 0.69894 0.70557 47 2S 0.00024 0.00008 -0.00042 0.03454 0.03597 48 2PX 0.00028 -0.00003 0.00001 0.00032 0.00027 49 2PY -0.00015 -0.00003 -0.00014 -0.00022 0.00013 50 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 51 3S -0.00210 0.00005 0.00097 -0.00796 -0.02104 52 3PX -0.00114 0.00040 0.00072 0.00015 -0.00040 53 3PY 0.00074 0.00006 0.00052 0.00081 -0.00506 54 3PZ -0.00075 0.00035 0.00075 -0.00101 -0.00367 55 4XX 0.00014 -0.00003 0.00007 -0.00631 -0.00608 56 4YY 0.00010 -0.00010 -0.00004 -0.00635 -0.00575 57 4ZZ 0.00006 -0.00003 -0.00006 -0.00630 -0.00603 58 4XY -0.00009 -0.00002 0.00004 -0.00007 0.00005 59 4XZ 0.00008 -0.00001 0.00015 0.00017 0.00015 60 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 61 5 C 1S -0.00001 0.00000 -0.00015 0.70521 -0.69930 62 2S 0.00006 0.00025 -0.00042 0.03486 -0.03566 63 2PX -0.00006 0.00027 0.00001 0.00032 -0.00027 64 2PY 0.00002 0.00015 0.00014 0.00022 0.00013 65 2PZ -0.00004 0.00017 0.00000 0.00054 -0.00063 66 3S 0.00024 -0.00208 0.00097 -0.00816 0.02098 67 3PX 0.00051 -0.00110 0.00072 0.00014 0.00040 68 3PY 0.00001 -0.00074 -0.00052 -0.00076 -0.00507 69 3PZ 0.00041 -0.00071 0.00075 -0.00105 0.00366 70 4XX -0.00004 0.00013 0.00007 -0.00636 0.00602 71 4YY -0.00011 0.00009 -0.00004 -0.00640 0.00569 72 4ZZ -0.00004 0.00005 -0.00006 -0.00635 0.00598 73 4XY 0.00002 0.00009 -0.00004 0.00007 0.00005 74 4XZ -0.00002 0.00007 0.00015 0.00017 -0.00015 75 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 76 6 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 77 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 78 7 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 79 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 80 8 O 1S 0.99166 0.04577 -0.00008 -0.00004 -0.00015 81 2S 0.02570 0.00125 -0.00008 0.00002 -0.00046 82 2PX -0.00024 -0.00001 -0.00008 0.00008 0.00005 83 2PY 0.00086 0.00002 0.00000 0.00003 -0.00004 84 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 85 3S 0.01301 0.00045 0.00171 0.00044 0.00429 86 3PX -0.00038 0.00008 0.00059 -0.00045 -0.00080 87 3PY 0.00038 0.00012 -0.00011 -0.00060 0.00050 88 3PZ -0.00015 0.00001 0.00043 -0.00024 -0.00001 89 4XX -0.00818 -0.00036 -0.00019 -0.00019 -0.00042 90 4YY -0.00826 -0.00042 -0.00051 -0.00004 -0.00042 91 4ZZ -0.00818 -0.00035 -0.00007 -0.00008 -0.00036 92 4XY -0.00001 0.00001 -0.00017 0.00008 0.00015 93 4XZ -0.00003 -0.00002 -0.00017 -0.00028 -0.00034 94 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 95 9 O 1S -0.04575 0.99167 -0.00008 -0.00004 0.00015 96 2S -0.00113 0.02570 -0.00008 0.00002 0.00046 97 2PX 0.00002 -0.00024 -0.00008 0.00008 -0.00005 98 2PY 0.00005 -0.00086 0.00000 -0.00003 -0.00004 99 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 100 3S -0.00075 0.01300 0.00171 0.00049 -0.00428 101 3PX 0.00012 -0.00037 0.00059 -0.00046 0.00080 102 3PY -0.00008 -0.00039 0.00011 0.00059 0.00050 103 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 104 4XX 0.00040 -0.00818 -0.00019 -0.00020 0.00042 105 4YY 0.00035 -0.00826 -0.00051 -0.00005 0.00042 106 4ZZ 0.00040 -0.00818 -0.00007 -0.00009 0.00036 107 4XY -0.00001 0.00001 0.00017 -0.00009 0.00015 108 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00034 109 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 110 10 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 111 2S 0.00002 -0.00010 0.00017 -0.00048 0.00101 112 2PX 0.00000 0.00007 0.00002 -0.00004 -0.00003 113 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 114 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 115 3S -0.00035 0.00088 -0.00123 0.00203 -0.00437 116 3PX -0.00007 -0.00025 -0.00029 0.00111 -0.00154 117 3PY 0.00018 -0.00032 0.00060 -0.00032 0.00116 118 3PZ -0.00007 -0.00033 -0.00042 -0.00013 -0.00011 119 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 120 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 121 4ZZ 0.00001 0.00002 0.00005 -0.00011 0.00018 122 4XY 0.00001 0.00002 0.00004 -0.00010 0.00017 123 4XZ -0.00001 0.00000 -0.00003 -0.00010 0.00014 124 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 125 11 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 126 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 127 12 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 128 2S -0.00003 0.00014 -0.00005 -0.00012 0.00011 129 2PX -0.00001 0.00001 -0.00001 -0.00014 0.00013 130 2PY -0.00002 -0.00001 0.00004 0.00003 0.00001 131 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 132 3S 0.00032 -0.00095 0.00014 0.00027 0.00031 133 3PX 0.00019 -0.00048 0.00023 0.00037 -0.00039 134 3PY -0.00015 0.00003 -0.00017 0.00005 -0.00019 135 3PZ 0.00002 -0.00012 0.00008 -0.00035 0.00053 136 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 137 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 138 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 139 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 140 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 141 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 142 13 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 143 2S 0.00005 -0.00009 0.00008 0.00039 -0.00042 144 14 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 145 2S 0.00001 -0.00003 0.00006 -0.00037 0.00027 146 15 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 147 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 148 2PX 0.00001 -0.00001 -0.00001 -0.00013 -0.00014 149 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 150 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 151 3S -0.00098 0.00023 0.00014 0.00028 -0.00031 152 3PX -0.00050 0.00014 0.00023 0.00036 0.00040 153 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 154 3PZ -0.00012 0.00000 0.00008 -0.00035 -0.00053 155 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 156 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 157 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 158 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 159 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 160 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 161 16 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 162 2S 0.00018 0.00020 0.04856 -0.00063 0.00000 163 2PX -0.00012 -0.00013 -0.00075 -0.00005 0.00000 164 2PY -0.00030 0.00027 0.00000 0.00000 0.00012 165 2PZ -0.00012 -0.00013 -0.00055 -0.00008 0.00000 166 3S -0.00184 -0.00202 -0.01419 0.00283 0.00001 167 3PX 0.00039 0.00043 0.00099 -0.00136 -0.00001 168 3PY 0.00080 -0.00073 0.00000 0.00000 0.00018 169 3PZ 0.00040 0.00044 0.00022 -0.00067 0.00000 170 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 171 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 172 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 173 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 174 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 175 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 176 17 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 177 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 178 18 H 1S 0.00011 0.00012 -0.00019 -0.00008 0.00000 179 2S 0.00006 0.00006 0.00242 0.00011 0.00000 180 19 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 181 2S 0.00012 0.00010 0.00034 0.00161 -0.00052 182 20 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 183 2S 0.00008 0.00012 0.00034 0.00161 0.00053 184 21 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 185 2S -0.00009 0.00004 0.00008 0.00039 0.00043 186 22 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 187 2S -0.00003 0.00001 0.00006 -0.00037 -0.00027 188 23 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 189 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 6 7 8 9 10 O O O O O Eigenvalues -- -10.18714 -10.18712 -10.18684 -10.18667 -10.16896 1 1 C 1S 0.01416 -0.00279 -0.00533 -0.00327 0.67954 2 2S 0.00017 -0.00012 -0.00029 -0.00030 0.03388 3 2PX 0.00014 -0.00001 0.00003 0.00001 0.00016 4 2PY -0.00011 0.00009 0.00009 -0.00001 0.00011 5 2PZ 0.00013 0.00010 0.00002 0.00013 -0.00028 6 3S 0.00862 -0.00599 -0.00087 -0.00290 -0.00773 7 3PX -0.00183 0.00160 0.00006 0.00077 -0.00014 8 3PY 0.00034 0.00043 -0.00020 0.00032 -0.00079 9 3PZ -0.00445 0.00342 0.00020 0.00118 0.00118 10 4XX -0.00028 -0.00001 0.00003 -0.00002 -0.00642 11 4YY -0.00028 0.00009 0.00006 0.00000 -0.00650 12 4ZZ -0.00029 0.00001 0.00005 0.00001 -0.00634 13 4XY 0.00009 -0.00003 0.00000 0.00003 0.00001 14 4XZ 0.00000 0.00001 0.00005 0.00003 0.00011 15 4YZ 0.00015 -0.00002 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2PX 0.91384 83 2PY 0.95090 84 2PZ 1.03255 85 3S 1.02313 86 3PX 0.50557 87 3PY 0.56741 88 3PZ 0.59990 89 4XX 0.00219 90 4YY -0.00150 91 4ZZ -0.00786 92 4XY 0.00778 93 4XZ 0.00380 94 4YZ 0.00596 95 9 O 1S 1.99239 96 2S 0.89948 97 2PX 0.91384 98 2PY 0.95076 99 2PZ 1.03269 100 3S 1.02314 101 3PX 0.50558 102 3PY 0.56732 103 3PZ 0.60004 104 4XX 0.00219 105 4YY -0.00148 106 4ZZ -0.00787 107 4XY 0.00778 108 4XZ 0.00380 109 4YZ 0.00596 110 10 C 1S 1.99276 111 2S 0.70019 112 2PX 0.62544 113 2PY 0.72147 114 2PZ 0.68650 115 3S 0.59466 116 3PX 0.30053 117 3PY 0.25816 118 3PZ 0.26730 119 4XX -0.01310 120 4YY 0.01112 121 4ZZ -0.00682 122 4XY 0.00435 123 4XZ 0.00835 124 4YZ 0.00663 125 11 H 1S 0.53323 126 2S 0.33863 127 12 C 1S 1.99221 128 2S 0.68115 129 2PX 0.70429 130 2PY 0.68832 131 2PZ 0.70884 132 3S 0.58526 133 3PX 0.30521 134 3PY 0.26736 135 3PZ 0.31050 136 4XX 0.00285 137 4YY -0.00231 138 4ZZ 0.00532 139 4XY 0.00729 140 4XZ 0.00599 141 4YZ 0.00733 142 13 H 1S 0.52576 143 2S 0.32933 144 14 H 1S 0.53123 145 2S 0.34274 146 15 C 1S 1.99221 147 2S 0.68115 148 2PX 0.70431 149 2PY 0.68831 150 2PZ 0.70884 151 3S 0.58526 152 3PX 0.30531 153 3PY 0.26729 154 3PZ 0.31051 155 4XX 0.00287 156 4YY -0.00231 157 4ZZ 0.00533 158 4XY 0.00729 159 4XZ 0.00597 160 4YZ 0.00732 161 16 C 1S 1.99201 162 2S 0.71441 163 2PX 0.70975 164 2PY 0.51692 165 2PZ 0.73156 166 3S 0.46943 167 3PX 0.23149 168 3PY 0.10867 169 3PZ 0.24873 170 4XX 0.01212 171 4YY 0.00097 172 4ZZ 0.01387 173 4XY 0.01754 174 4XZ 0.00776 175 4YZ 0.01663 176 17 H 1S 0.53879 177 2S 0.31007 178 18 H 1S 0.53920 179 2S 0.31089 180 19 H 1S 0.53159 181 2S 0.30282 182 20 H 1S 0.53159 183 2S 0.30281 184 21 H 1S 0.52576 185 2S 0.32935 186 22 H 1S 0.53124 187 2S 0.34274 188 23 H 1S 0.53324 189 2S 0.33866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882818 0.551383 -0.040493 -0.036131 -0.021768 -0.050678 2 C 0.551383 4.882357 0.528079 -0.021655 -0.036042 0.368949 3 C -0.040493 0.528079 5.034144 0.159015 -0.012627 -0.050522 4 C -0.036131 -0.021655 0.159015 4.931919 0.471513 0.000659 5 C -0.021768 -0.036042 -0.012627 0.471513 4.932068 0.000524 6 H -0.050678 0.368949 -0.050522 0.000659 0.000524 0.612727 7 H 0.368957 -0.050661 0.005937 0.000523 0.000655 -0.007235 8 O 0.002964 0.003094 -0.032928 0.226615 -0.036302 0.000092 9 O 0.003102 0.002943 -0.000163 -0.036301 0.226583 -0.000046 10 C 0.527912 -0.040469 -0.023547 -0.012655 0.159172 0.005938 11 H -0.036889 0.006848 0.000279 0.001642 -0.014517 -0.000140 12 C -0.024927 -0.029291 -0.038526 -0.012995 -0.025197 -0.000132 13 H -0.006292 0.002368 0.002067 0.000493 0.002911 0.000005 14 H 0.004051 0.000770 0.002024 0.000641 -0.006419 0.000015 15 C -0.029311 -0.024937 0.365962 -0.025084 -0.012965 0.005177 16 C -0.000099 -0.000106 0.000366 -0.053333 -0.053347 -0.000234 17 H -0.000765 -0.000759 0.001399 0.003754 0.003746 0.001126 18 H 0.000462 0.000461 -0.000134 0.004154 0.004161 -0.000005 19 H 0.000174 0.001385 0.002269 -0.040663 0.367983 0.000013 20 H 0.001389 0.000163 -0.034829 0.367977 -0.040681 -0.000176 21 H 0.002361 -0.006282 -0.033032 0.002907 0.000493 -0.000024 22 H 0.000772 0.004047 -0.039175 -0.006441 0.000641 -0.000175 23 H 0.006847 -0.036891 0.361983 -0.014472 0.001634 -0.007365 7 8 9 10 11 12 1 C 0.368957 0.002964 0.003102 0.527912 -0.036889 -0.024927 2 C -0.050661 0.003094 0.002943 -0.040469 0.006848 -0.029291 3 C 0.005937 -0.032928 -0.000163 -0.023547 0.000279 -0.038526 4 C 0.000523 0.226615 -0.036301 -0.012655 0.001642 -0.012995 5 C 0.000655 -0.036302 0.226583 0.159172 -0.014517 -0.025197 6 H -0.007235 0.000092 -0.000046 0.005938 -0.000140 -0.000132 7 H 0.612702 -0.000046 0.000097 -0.050518 -0.007364 0.005176 8 O -0.000046 8.234522 -0.040873 -0.000169 -0.000020 0.000257 9 O 0.000097 -0.040873 8.234640 -0.032990 0.001671 0.000868 10 C -0.050518 -0.000169 -0.032990 5.034354 0.361972 0.365824 11 H -0.007364 -0.000020 0.001671 0.361972 0.607350 -0.051158 12 C 0.005176 0.000257 0.000868 0.365824 -0.051158 5.086174 13 H -0.000024 -0.000001 -0.000042 -0.033008 -0.000899 0.363284 14 H -0.000175 -0.000005 0.000186 -0.039161 -0.001365 0.359012 15 C -0.000131 0.000862 0.000256 -0.038493 0.005493 0.334339 16 C -0.000234 0.250618 0.250668 0.000364 -0.000119 -0.000034 17 H 0.001126 -0.044650 -0.044651 0.001404 -0.000006 -0.000039 18 H -0.000005 -0.037547 -0.037556 -0.000134 0.000001 0.000005 19 H -0.000176 0.002058 -0.034811 -0.034887 -0.000550 -0.002546 20 H 0.000013 -0.034805 0.002058 0.002270 -0.000062 0.000145 21 H 0.000005 -0.000042 -0.000001 0.002079 -0.000119 -0.035443 22 H 0.000015 0.000187 -0.000005 0.002015 -0.000179 -0.030676 23 H -0.000140 0.001666 -0.000020 0.000278 -0.000004 0.005494 13 14 15 16 17 18 1 C -0.006292 0.004051 -0.029311 -0.000099 -0.000765 0.000462 2 C 0.002368 0.000770 -0.024937 -0.000106 -0.000759 0.000461 3 C 0.002067 0.002024 0.365962 0.000366 0.001399 -0.000134 4 C 0.000493 0.000641 -0.025084 -0.053333 0.003754 0.004154 5 C 0.002911 -0.006419 -0.012965 -0.053347 0.003746 0.004161 6 H 0.000005 0.000015 0.005177 -0.000234 0.001126 -0.000005 7 H -0.000024 -0.000175 -0.000131 -0.000234 0.001126 -0.000005 8 O -0.000001 -0.000005 0.000862 0.250618 -0.044650 -0.037547 9 O -0.000042 0.000186 0.000256 0.250668 -0.044651 -0.037556 10 C -0.033008 -0.039161 -0.038493 0.000364 0.001404 -0.000134 11 H -0.000899 -0.001365 0.005493 -0.000119 -0.000006 0.000001 12 C 0.363284 0.359012 0.334339 -0.000034 -0.000039 0.000005 13 H 0.608877 -0.042665 -0.035426 0.000001 0.000002 0.000000 14 H -0.042665 0.627259 -0.030686 -0.000011 -0.000003 0.000000 15 C -0.035426 -0.030686 5.085971 -0.000033 -0.000039 0.000005 16 C 0.000001 -0.000011 -0.000033 4.669225 0.361536 0.355657 17 H 0.000002 -0.000003 -0.000039 0.361536 0.626064 -0.059682 18 H 0.000000 0.000000 0.000005 0.355657 -0.059682 0.620115 19 H -0.000344 0.008630 0.000140 0.005551 -0.000345 0.000066 20 H 0.000025 -0.000586 -0.002555 0.005552 -0.000344 0.000066 21 H -0.011025 0.004903 0.363301 0.000001 0.000002 0.000000 22 H 0.004906 -0.012260 0.359015 -0.000011 -0.000003 0.000000 23 H -0.000119 -0.000179 -0.051181 -0.000118 -0.000006 0.000001 19 20 21 22 23 1 C 0.000174 0.001389 0.002361 0.000772 0.006847 2 C 0.001385 0.000163 -0.006282 0.004047 -0.036891 3 C 0.002269 -0.034829 -0.033032 -0.039175 0.361983 4 C -0.040663 0.367977 0.002907 -0.006441 -0.014472 5 C 0.367983 -0.040681 0.000493 0.000641 0.001634 6 H 0.000013 -0.000176 -0.000024 -0.000175 -0.007365 7 H -0.000176 0.000013 0.000005 0.000015 -0.000140 8 O 0.002058 -0.034805 -0.000042 0.000187 0.001666 9 O -0.034811 0.002058 -0.000001 -0.000005 -0.000020 10 C -0.034887 0.002270 0.002079 0.002015 0.000278 11 H -0.000550 -0.000062 -0.000119 -0.000179 -0.000004 12 C -0.002546 0.000145 -0.035443 -0.030676 0.005494 13 H -0.000344 0.000025 -0.011025 0.004906 -0.000119 14 H 0.008630 -0.000586 0.004903 -0.012260 -0.000179 15 C 0.000140 -0.002555 0.363301 0.359015 -0.051181 16 C 0.005551 0.005552 0.000001 -0.000011 -0.000118 17 H -0.000345 -0.000344 0.000002 -0.000003 -0.000006 18 H 0.000066 0.000066 0.000000 0.000000 0.000001 19 H 0.562705 -0.001619 0.000025 -0.000587 -0.000062 20 H -0.001619 0.562648 -0.000344 0.008641 -0.000540 21 H 0.000025 -0.000344 0.608929 -0.042693 -0.000898 22 H -0.000587 0.008641 -0.042693 0.627309 -0.001364 23 H -0.000062 -0.000540 -0.000898 -0.001364 0.607351 Mulliken charges: 1 1 C -0.105838 2 C -0.105752 3 C -0.157550 4 C 0.087918 5 C 0.087780 6 H 0.121506 7 H 0.121502 8 O -0.495550 9 O -0.495612 10 C -0.157550 11 H 0.128134 12 C -0.269616 13 H 0.144906 14 H 0.126023 15 C -0.269681 16 C 0.208136 17 H 0.151133 18 H 0.149907 19 H 0.165590 20 H 0.165594 21 H 0.144893 22 H 0.126022 23 H 0.128103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015665 2 C 0.015754 3 C -0.029447 4 C 0.253512 5 C 0.253370 8 O -0.495550 9 O -0.495612 10 C -0.029416 12 C 0.001313 15 C 0.001235 16 C 0.509177 APT charges: 1 1 C -0.497464 2 C -0.497361 3 C -0.482117 4 C -0.353668 5 C -0.353741 6 H 0.489232 7 H 0.489181 8 O -0.332881 9 O -0.333073 10 C -0.482198 11 H 0.466466 12 C -0.945863 13 H 0.558162 14 H 0.407771 15 C -0.945870 16 C -0.524184 17 H 0.304552 18 H 0.634328 19 H 0.483214 20 H 0.483088 21 H 0.558293 22 H 0.407598 23 H 0.466531 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008283 2 C -0.008128 3 C -0.015585 4 C 0.129420 5 C 0.129473 8 O -0.332881 9 O -0.333073 10 C -0.015732 12 C 0.020070 15 C 0.020022 16 C 0.414696 Electronic spatial extent (au): = 1410.9746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4376 Y= 0.0001 Z= -0.6649 Tot= 0.7960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6226 YY= -66.2823 ZZ= -62.7822 XY= -0.0019 XZ= 3.8736 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0603 YY= -1.7199 ZZ= 1.7802 XY= -0.0019 XZ= 3.8736 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3775 YYY= 0.0029 ZZZ= -3.1460 XYY= -4.3880 XXY= -0.0082 XXZ= 2.2991 XZZ= 9.8019 YZZ= -0.0037 YYZ= -2.9592 XYZ= -0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7891 YYYY= -455.1786 ZZZZ= -374.1960 XXXY= -0.0288 XXXZ= 9.5861 YYYX= 0.0110 YYYZ= -0.0058 ZZZX= 10.5932 ZZZY= -0.0002 XXYY= -266.4001 XXZZ= -239.6065 YYZZ= -133.3018 XXYZ= -0.0009 YYXZ= 2.6234 ZZXY= 0.0007 N-N= 6.585941007563D+02 E-N=-2.482256993153D+03 KE= 4.957889757274D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163933 29.027137 2 O -19.163892 29.027142 3 O -10.286465 15.889738 4 O -10.242683 15.882574 5 O -10.242147 15.893708 6 O -10.187141 15.884472 7 O -10.187122 15.886497 8 O -10.186838 15.885246 9 O -10.186673 15.891356 10 O -10.168964 15.876897 11 O -10.168455 15.886265 12 O -1.082306 2.281206 13 O -0.993393 2.765558 14 O -0.837184 1.387746 15 O -0.757764 1.701623 16 O -0.738131 1.479135 17 O -0.733936 1.508587 18 O -0.638596 1.878876 19 O -0.608261 1.658301 20 O -0.605052 1.474376 21 O -0.588936 1.404276 22 O -0.528067 1.220430 23 O -0.500988 1.094837 24 O -0.491877 1.131391 25 O -0.473675 1.379890 26 O -0.455844 1.073798 27 O -0.443120 1.579089 28 O -0.425381 1.499232 29 O -0.410446 1.463100 30 O -0.399136 1.225086 31 O -0.392703 1.412531 32 O -0.383720 1.619292 33 O -0.360421 1.477746 34 O -0.355808 1.406773 35 O -0.342292 2.176559 36 O -0.331830 1.832136 37 O -0.323118 1.598911 38 O -0.319421 1.390253 39 O -0.273356 1.543232 40 O -0.198843 1.476948 41 O -0.186864 1.722539 42 V 0.005917 1.530641 43 V 0.019121 1.559312 44 V 0.078055 0.905478 45 V 0.101099 1.301851 46 V 0.106966 1.765966 47 V 0.113303 0.959940 48 V 0.129691 1.412643 49 V 0.136526 1.020792 50 V 0.141423 1.650784 51 V 0.145589 1.326925 52 V 0.165786 1.506852 53 V 0.171158 1.266000 54 V 0.177466 2.082100 55 V 0.186025 1.325418 56 V 0.193988 1.257278 57 V 0.201057 1.189968 58 V 0.204922 1.857419 59 V 0.242654 1.294827 60 V 0.243542 1.344104 61 V 0.246198 1.480052 62 V 0.309018 1.659815 63 V 0.313269 1.479143 64 V 0.327748 1.969923 65 V 0.360821 2.360645 66 V 0.434732 1.985353 67 V 0.467524 1.773637 68 V 0.477485 1.914411 69 V 0.497624 1.773189 70 V 0.506213 2.037057 71 V 0.524938 2.185433 72 V 0.535788 2.539194 73 V 0.537503 1.838647 74 V 0.567295 1.920508 75 V 0.568546 2.043431 76 V 0.577401 1.970389 77 V 0.583380 2.334182 78 V 0.604440 2.045970 79 V 0.641487 2.022112 80 V 0.652261 2.614840 81 V 0.659477 2.489070 82 V 0.688214 2.482627 83 V 0.702216 2.264368 84 V 0.726584 2.407011 85 V 0.744902 2.523422 86 V 0.774376 2.630812 87 V 0.775871 2.354094 88 V 0.801057 2.692998 89 V 0.816269 2.476648 90 V 0.837210 2.554205 91 V 0.837928 2.585357 92 V 0.848568 2.555505 93 V 0.848797 2.769880 94 V 0.863252 2.745993 95 V 0.864890 2.527348 96 V 0.880465 2.371777 97 V 0.884229 2.798181 98 V 0.892387 2.699399 99 V 0.893259 2.452068 100 V 0.907806 2.747265 101 V 0.938200 2.571925 102 V 0.944813 2.524825 103 V 0.954401 2.755088 104 V 0.962567 2.529814 105 V 0.982534 2.441980 106 V 1.029832 2.689957 107 V 1.064460 2.450683 108 V 1.086208 2.993894 109 V 1.122048 2.876983 110 V 1.144945 2.503525 111 V 1.147230 2.554008 112 V 1.196497 2.585742 113 V 1.224662 2.451570 114 V 1.231693 2.878113 115 V 1.245512 2.477310 116 V 1.297476 2.511354 117 V 1.344856 2.607274 118 V 1.374624 3.124062 119 V 1.431245 2.578137 120 V 1.440090 2.656817 121 V 1.463547 2.576084 122 V 1.476300 2.705286 123 V 1.480415 2.654463 124 V 1.543907 2.793766 125 V 1.580663 2.915752 126 V 1.633092 2.802534 127 V 1.652853 2.866754 128 V 1.657471 2.802624 129 V 1.710538 2.860754 130 V 1.726701 2.975128 131 V 1.756297 2.871212 132 V 1.763778 3.101040 133 V 1.787056 3.000109 134 V 1.854197 3.079511 135 V 1.867174 3.244069 136 V 1.890523 3.359395 137 V 1.904238 3.244872 138 V 1.937032 3.850809 139 V 1.971063 3.351357 140 V 1.985206 3.390060 141 V 1.994318 3.626867 142 V 2.016941 3.348483 143 V 2.027829 3.710379 144 V 2.029066 3.573840 145 V 2.070504 3.515178 146 V 2.094918 3.415673 147 V 2.120221 3.509929 148 V 2.152150 3.660180 149 V 2.172386 3.668595 150 V 2.198747 3.524836 151 V 2.241541 3.550117 152 V 2.248827 3.642822 153 V 2.288151 3.666791 154 V 2.297431 3.636136 155 V 2.319293 3.622366 156 V 2.328065 3.671596 157 V 2.367153 3.732956 158 V 2.406996 3.698357 159 V 2.410546 3.830555 160 V 2.447943 3.862635 161 V 2.458502 3.838823 162 V 2.462183 3.861103 163 V 2.514990 3.921479 164 V 2.548396 4.010106 165 V 2.594682 4.321119 166 V 2.632895 4.380388 167 V 2.658523 4.255497 168 V 2.685526 4.264725 169 V 2.695438 4.394460 170 V 2.700884 4.328861 171 V 2.735201 4.248772 172 V 2.755521 4.280754 173 V 2.839750 4.447523 174 V 2.853336 4.626913 175 V 2.869584 4.634573 176 V 2.939310 4.756073 177 V 3.125346 4.954554 178 V 3.132989 4.821283 179 V 4.016012 10.859667 180 V 4.118459 10.602857 181 V 4.151345 10.153161 182 V 4.247200 10.260558 183 V 4.287154 10.374773 184 V 4.389952 10.568772 185 V 4.421261 10.507387 186 V 4.464707 10.424745 187 V 4.521878 10.546696 188 V 4.645696 10.712894 189 V 4.892581 11.636027 Total kinetic energy from orbitals= 4.957889757274D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.820 0.022 173.588 -16.430 0.020 165.677 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004977209 0.015240113 0.013700163 2 6 0.004963098 -0.015245971 0.013694457 3 6 -0.011022810 -0.001663869 -0.018242024 4 6 -0.004297654 0.014631355 0.020452948 5 6 -0.004285095 -0.014607365 0.020478691 6 1 -0.001473501 0.000388476 -0.000143693 7 1 -0.001477148 -0.000387022 -0.000139208 8 8 -0.003971045 -0.018070902 -0.000467380 9 8 -0.003980417 0.018074585 -0.000479894 10 6 -0.011006380 0.001644494 -0.018246470 11 1 0.001655373 -0.000147370 0.003613161 12 6 0.014021504 -0.008934062 -0.000103125 13 1 -0.005671839 0.002516588 -0.003752195 14 1 -0.000760361 -0.000222144 0.004963146 15 6 0.014029713 0.008918044 -0.000132515 16 6 0.022888668 -0.000018052 -0.021281757 17 1 -0.008494456 0.000001038 -0.002826802 18 1 -0.000568219 0.000004502 0.007632365 19 1 -0.000367673 0.003922444 -0.011771907 20 1 -0.000380155 -0.003915970 -0.011778445 21 1 -0.005669183 -0.002518799 -0.003740062 22 1 -0.000755286 0.000229534 0.004958836 23 1 0.001645658 0.000160355 0.003611711 ------------------------------------------------------------------- Cartesian Forces: Max 0.022888668 RMS 0.009293069 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015478212 RMS 0.003590277 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 --- -0.04159 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 0.04644 0.05189 Eigenvalues --- 0.05195 0.05538 0.07205 0.07277 0.07504 Eigenvalues --- 0.07649 0.07882 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14579 0.18653 0.19121 Eigenvalues --- 0.23562 0.25506 0.25893 0.26152 0.28652 Eigenvalues --- 0.29816 0.29993 0.30414 0.31512 0.31908 Eigenvalues --- 0.32176 0.32740 0.33970 0.35269 0.35274 Eigenvalues --- 0.35973 0.36063 0.37417 0.38793 0.39130 Eigenvalues --- 0.41544 0.41728 0.43883 Eigenvectors required to have negative eigenvalues: R13 R6 D40 D41 D49 1 -0.55204 -0.55165 -0.18637 0.18634 0.14241 D46 R9 D7 D12 D10 1 -0.14231 0.13195 0.12186 -0.12181 0.12042 RFO step: Lambda0=4.214383224D-03 Lambda=-1.19645923D-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)= 0.03927943 RMS(Int)= 0.00049539 Iteration 2 RMS(Cart)= 0.00048752 RMS(Int)= 0.00016049 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66062 -0.01156 0.00000 0.00281 0.00252 2.66314 R2 2.05226 0.00072 0.00000 0.00192 0.00192 2.05419 R3 2.62366 0.01191 0.00000 -0.00454 -0.00468 2.61898 R4 2.62355 0.01191 0.00000 -0.00451 -0.00465 2.61890 R5 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R6 4.04911 0.00084 0.00000 0.18340 0.18352 4.23263 R7 2.85365 0.00360 0.00000 0.00565 0.00560 2.85925 R8 2.05832 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R9 2.64442 0.00246 0.00000 -0.02295 -0.02279 2.62163 R10 2.66717 -0.00895 0.00000 -0.03076 -0.03084 2.63633 R11 2.02809 0.00530 0.00000 0.00887 0.00887 2.03696 R12 2.66737 -0.00894 0.00000 -0.03079 -0.03087 2.63649 R13 4.04657 0.00084 0.00000 0.18381 0.18394 4.23051 R14 2.02816 0.00529 0.00000 0.00884 0.00884 2.03701 R15 2.74592 -0.01547 0.00000 -0.04367 -0.04347 2.70245 R16 2.74584 -0.01548 0.00000 -0.04367 -0.04347 2.70237 R17 2.05836 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R18 2.85375 0.00359 0.00000 0.00560 0.00555 2.85930 R19 2.10002 -0.00712 0.00000 -0.01744 -0.01744 2.08257 R20 2.08948 -0.00452 0.00000 -0.01019 -0.01019 2.07930 R21 2.91500 0.00339 0.00000 0.01879 0.01867 2.93367 R22 2.10001 -0.00711 0.00000 -0.01743 -0.01743 2.08258 R23 2.08948 -0.00452 0.00000 -0.01018 -0.01018 2.07930 R24 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R25 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07564 A1 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A2 2.06020 -0.00030 0.00000 0.00495 0.00479 2.06499 A3 2.10991 -0.00011 0.00000 -0.00749 -0.00757 2.10234 A4 2.06028 -0.00029 0.00000 0.00498 0.00482 2.06510 A5 2.09694 0.00015 0.00000 -0.00215 -0.00227 2.09467 A6 2.10990 -0.00012 0.00000 -0.00753 -0.00761 2.10229 A7 1.70193 0.00253 0.00000 0.00328 0.00330 1.70522 A8 2.09465 0.00006 0.00000 0.00581 0.00596 2.10062 A9 2.09662 -0.00076 0.00000 -0.00757 -0.00771 2.08891 A10 1.66204 0.00102 0.00000 -0.01263 -0.01279 1.64924 A11 1.71235 0.00001 0.00000 0.00311 0.00330 1.71565 A12 2.01602 -0.00078 0.00000 0.00430 0.00429 2.02031 A13 1.88240 -0.00062 0.00000 -0.00887 -0.00865 1.87374 A14 1.77903 0.00556 0.00000 0.01666 0.01658 1.79561 A15 1.53253 0.00227 0.00000 0.00150 0.00067 1.53319 A16 1.90626 -0.00305 0.00000 -0.00136 -0.00144 1.90482 A17 2.29970 -0.00319 0.00000 -0.03816 -0.03824 2.26146 A18 1.94747 0.00302 0.00000 0.03832 0.03844 1.98591 A19 1.90612 -0.00306 0.00000 -0.00135 -0.00143 1.90470 A20 1.88268 -0.00060 0.00000 -0.00882 -0.00860 1.87408 A21 2.29943 -0.00320 0.00000 -0.03814 -0.03822 2.26121 A22 1.77907 0.00556 0.00000 0.01662 0.01653 1.79560 A23 1.94723 0.00302 0.00000 0.03838 0.03851 1.98573 A24 1.53332 0.00226 0.00000 0.00133 0.00050 1.53381 A25 1.86979 0.00119 0.00000 -0.00282 -0.00283 1.86697 A26 1.86980 0.00119 0.00000 -0.00281 -0.00282 1.86698 A27 1.70252 0.00253 0.00000 0.00318 0.00319 1.70571 A28 2.09649 -0.00077 0.00000 -0.00751 -0.00766 2.08884 A29 2.09437 0.00006 0.00000 0.00587 0.00602 2.10039 A30 1.71214 0.00002 0.00000 0.00311 0.00329 1.71543 A31 1.66267 0.00101 0.00000 -0.01274 -0.01290 1.64976 A32 2.01601 -0.00079 0.00000 0.00428 0.00427 2.02028 A33 1.87874 0.00169 0.00000 0.00316 0.00322 1.88196 A34 1.93892 -0.00148 0.00000 -0.00832 -0.00825 1.93067 A35 1.96886 -0.00150 0.00000 -0.00029 -0.00049 1.96838 A36 1.83861 -0.00054 0.00000 -0.00059 -0.00062 1.83799 A37 1.90611 0.00023 0.00000 -0.00333 -0.00319 1.90292 A38 1.92706 0.00171 0.00000 0.00920 0.00919 1.93625 A39 1.96891 -0.00151 0.00000 -0.00033 -0.00053 1.96838 A40 1.87884 0.00169 0.00000 0.00317 0.00323 1.88207 A41 1.93886 -0.00148 0.00000 -0.00831 -0.00824 1.93062 A42 1.90611 0.00022 0.00000 -0.00334 -0.00320 1.90291 A43 1.92707 0.00172 0.00000 0.00921 0.00920 1.93627 A44 1.83852 -0.00054 0.00000 -0.00058 -0.00060 1.83792 A45 1.85875 0.00364 0.00000 0.01215 0.01206 1.87080 A46 1.89737 0.00171 0.00000 0.01534 0.01504 1.91240 A47 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A48 1.89745 0.00171 0.00000 0.01534 0.01503 1.91248 A49 1.88611 0.00076 0.00000 0.01880 0.01841 1.90452 A50 2.03078 -0.00764 0.00000 -0.07378 -0.07370 1.95708 D1 -2.95170 0.00154 0.00000 0.02834 0.02847 -2.92324 D2 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D3 -0.00023 0.00000 0.00000 0.00007 0.00007 -0.00017 D4 2.95145 -0.00154 0.00000 -0.02822 -0.02835 2.92310 D5 -1.13646 0.00080 0.00000 -0.00653 -0.00632 -1.14279 D6 -2.95081 -0.00061 0.00000 -0.01012 -0.01007 -2.96088 D7 0.61872 0.00355 0.00000 -0.01819 -0.01816 0.60056 D8 1.81353 -0.00073 0.00000 -0.03440 -0.03424 1.77929 D9 -0.00081 -0.00214 0.00000 -0.03799 -0.03799 -0.03880 D10 -2.71447 0.00202 0.00000 -0.04606 -0.04607 -2.76054 D11 1.13613 -0.00078 0.00000 0.00659 0.00639 1.14252 D12 -0.61802 -0.00355 0.00000 0.01808 0.01805 -0.59997 D13 2.95040 0.00061 0.00000 0.01024 0.01020 2.96059 D14 -1.81407 0.00074 0.00000 0.03448 0.03432 -1.77975 D15 2.71496 -0.00202 0.00000 0.04596 0.04598 2.76094 D16 0.00019 0.00214 0.00000 0.03813 0.03813 0.03832 D17 -0.99948 0.00063 0.00000 0.00381 0.00370 -0.99579 D18 1.00647 -0.00050 0.00000 0.00645 0.00621 1.01268 D19 2.95427 0.00331 0.00000 0.04667 0.04662 3.00089 D20 1.11668 0.00138 0.00000 0.00774 0.00774 1.12442 D21 3.12263 0.00025 0.00000 0.01038 0.01026 3.13289 D22 -1.21275 0.00406 0.00000 0.05060 0.05066 -1.16209 D23 -3.12909 0.00079 0.00000 0.01009 0.01007 -3.11902 D24 -1.12314 -0.00034 0.00000 0.01273 0.01259 -1.11055 D25 0.82467 0.00347 0.00000 0.05295 0.05299 0.87766 D26 0.58779 0.00301 0.00000 -0.01882 -0.01874 0.56906 D27 -1.51637 0.00251 0.00000 -0.01659 -0.01660 -1.53296 D28 2.76232 0.00298 0.00000 -0.01332 -0.01336 2.74897 D29 -1.18895 -0.00060 0.00000 -0.01622 -0.01602 -1.20497 D30 2.99008 -0.00109 0.00000 -0.01400 -0.01388 2.97619 D31 0.98558 -0.00062 0.00000 -0.01073 -0.01064 0.97494 D32 -2.96175 -0.00097 0.00000 -0.01415 -0.01403 -2.97578 D33 1.21727 -0.00147 0.00000 -0.01192 -0.01189 1.20538 D34 -0.78722 -0.00100 0.00000 -0.00865 -0.00865 -0.79588 D35 1.92044 0.00471 0.00000 0.01432 0.01427 1.93471 D36 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D37 -1.80782 -0.00093 0.00000 0.02775 0.02741 -1.78041 D38 0.00028 0.00001 0.00000 -0.00001 -0.00001 0.00026 D39 -1.92001 -0.00470 0.00000 -0.01433 -0.01427 -1.93428 D40 2.55519 -0.00563 0.00000 0.01341 0.01313 2.56833 D41 -2.55604 0.00564 0.00000 -0.01317 -0.01290 -2.56894 D42 1.80686 0.00093 0.00000 -0.02749 -0.02716 1.77970 D43 -0.00112 0.00000 0.00000 0.00025 0.00025 -0.00088 D44 -1.89221 -0.00058 0.00000 -0.01085 -0.01093 -1.90314 D45 0.09613 0.00018 0.00000 -0.01345 -0.01335 0.08278 D46 2.77864 -0.00602 0.00000 -0.02797 -0.02806 2.75058 D47 -0.09657 -0.00019 0.00000 0.01347 0.01337 -0.08320 D48 1.89206 0.00059 0.00000 0.01090 0.01098 1.90304 D49 -2.77796 0.00602 0.00000 0.02785 0.02794 -2.75003 D50 0.99925 -0.00063 0.00000 -0.00381 -0.00370 0.99555 D51 3.12882 -0.00079 0.00000 -0.01006 -0.01005 3.11878 D52 -1.11686 -0.00138 0.00000 -0.00775 -0.00776 -1.12462 D53 -1.00668 0.00050 0.00000 -0.00647 -0.00623 -1.01291 D54 1.12289 0.00034 0.00000 -0.01272 -0.01257 1.11032 D55 -3.12279 -0.00025 0.00000 -0.01041 -0.01029 -3.13308 D56 -2.95441 -0.00331 0.00000 -0.04673 -0.04668 -3.00108 D57 -0.82483 -0.00347 0.00000 -0.05298 -0.05302 -0.87785 D58 1.21267 -0.00407 0.00000 -0.05067 -0.05073 1.16194 D59 -0.15233 -0.00084 0.00000 0.02006 0.02007 -0.13226 D60 1.88932 0.00396 0.00000 0.05220 0.05242 1.94175 D61 -2.17519 -0.00393 0.00000 -0.01705 -0.01732 -2.19251 D62 0.15249 0.00084 0.00000 -0.02007 -0.02007 0.13242 D63 -1.88910 -0.00395 0.00000 -0.05221 -0.05243 -1.94154 D64 2.17535 0.00393 0.00000 0.01704 0.01731 2.19266 D65 1.51502 -0.00251 0.00000 0.01670 0.01671 1.53173 D66 -2.76359 -0.00298 0.00000 0.01340 0.01344 -2.75015 D67 -0.58905 -0.00301 0.00000 0.01890 0.01882 -0.57023 D68 -2.99041 0.00108 0.00000 0.01394 0.01383 -2.97659 D69 -0.98583 0.00061 0.00000 0.01064 0.01055 -0.97528 D70 1.18871 0.00059 0.00000 0.01614 0.01594 1.20464 D71 -1.21753 0.00147 0.00000 0.01181 0.01178 -1.20576 D72 0.78705 0.00100 0.00000 0.00851 0.00851 0.79556 D73 2.96159 0.00097 0.00000 0.01401 0.01389 2.97548 D74 0.00073 0.00000 0.00000 -0.00005 -0.00005 0.00068 D75 2.08922 0.00132 0.00000 0.00146 0.00149 2.09071 D76 -2.18023 0.00176 0.00000 0.00401 0.00409 -2.17614 D77 -2.08760 -0.00132 0.00000 -0.00158 -0.00162 -2.08922 D78 0.00089 0.00000 0.00000 -0.00007 -0.00007 0.00081 D79 2.01462 0.00044 0.00000 0.00249 0.00252 2.01714 D80 2.18174 -0.00176 0.00000 -0.00411 -0.00418 2.17756 D81 -2.01296 -0.00044 0.00000 -0.00261 -0.00264 -2.01560 D82 0.00078 0.00000 0.00000 -0.00005 -0.00005 0.00073 Item Value Threshold Converged? Maximum Force 0.015478 0.000450 NO RMS Force 0.003590 0.000300 NO Maximum Displacement 0.190580 0.001800 NO RMS Displacement 0.039235 0.001200 NO Predicted change in Energy=-4.003191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656523 -0.704004 1.485916 2 6 0 0.657127 0.705269 1.485387 3 6 0 1.032973 1.362149 0.324410 4 6 0 -0.672418 0.693343 -0.964424 5 6 0 -0.672461 -0.693964 -0.963732 6 1 0 0.180506 1.249554 2.296701 7 1 0 0.179424 -1.247291 2.297610 8 8 0 -1.789179 1.151100 -0.264728 9 8 0 -1.789549 -1.150820 -0.263803 10 6 0 1.031644 -1.361966 0.325269 11 1 0 0.879650 -2.436896 0.241707 12 6 0 2.098293 -0.776911 -0.574384 13 1 0 3.076458 -1.136281 -0.215826 14 1 0 2.001248 -1.170703 -1.597226 15 6 0 2.098689 0.775521 -0.575277 16 6 0 -2.441939 0.000438 0.278403 17 1 0 -2.339151 0.000905 1.370403 18 1 0 -3.493687 0.000482 -0.038243 19 1 0 -0.320240 -1.380842 -1.716121 20 1 0 -0.319576 1.379639 -1.717020 21 1 0 3.077333 1.134798 -0.217926 22 1 0 2.001096 1.168208 -1.598495 23 1 0 0.881661 2.437097 0.239949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409273 0.000000 3 C 2.399958 1.385865 0.000000 4 C 3.118145 2.787366 2.239811 0.000000 5 C 2.786948 3.118307 2.965706 1.387307 0.000000 6 H 2.168030 1.087035 2.151583 3.416400 3.890404 7 H 1.087029 2.168040 3.381012 3.890059 3.415880 8 O 3.533783 3.040737 2.890704 1.395088 2.267140 9 O 3.040465 3.534254 3.824609 2.267110 1.395172 10 C 1.385905 2.399916 2.724115 2.965035 2.238688 11 H 2.144938 3.386659 3.803037 3.696223 2.626775 12 C 2.515721 2.918300 2.553099 3.160795 2.799205 13 H 2.989795 3.484048 3.272588 4.238159 3.848298 14 H 3.395859 3.850770 3.323488 3.320180 2.788783 15 C 2.918451 2.515825 1.513049 2.799505 3.160626 16 C 3.399235 3.399678 3.732478 2.270669 2.270715 17 H 3.079659 3.080102 3.783954 2.951082 2.951082 18 H 4.477009 4.477436 4.740919 3.049168 3.049280 19 H 3.415438 3.944206 3.676812 2.234127 1.077938 20 H 3.943747 3.415280 2.448904 1.077915 2.234233 21 H 3.484909 2.990513 2.127257 3.848737 4.238106 22 H 3.850539 3.395718 2.161582 2.788409 3.319415 23 H 3.386686 2.144939 1.088827 2.627995 3.696984 6 7 8 9 10 6 H 0.000000 7 H 2.496846 0.000000 8 O 3.232688 4.024084 0.000000 9 O 4.024810 3.232182 2.301920 0.000000 10 C 3.380979 2.151641 3.823695 2.889761 0.000000 11 H 4.278051 2.476331 4.500316 3.005687 1.088834 12 C 4.003448 3.485924 4.350351 3.918110 1.513078 13 H 4.515699 3.836990 5.376702 4.866265 2.127200 14 H 4.933093 4.300541 4.640437 4.018526 2.161643 15 C 3.486028 4.003602 3.918293 4.350425 2.553120 16 C 3.537095 3.536322 1.430073 1.430034 3.731504 17 H 2.960713 2.959886 2.073420 2.073442 3.783118 18 H 4.529000 4.528233 2.068953 2.068928 4.739940 19 H 4.824155 4.046917 3.267270 2.078703 2.448514 20 H 4.046846 4.823590 2.078730 3.267397 3.676022 21 H 3.837723 4.516652 4.866764 5.377052 3.273184 22 H 4.300432 4.932825 4.018136 4.639858 3.323024 23 H 2.476309 4.278063 3.006971 4.501364 3.802980 11 12 13 14 15 11 H 0.000000 12 C 2.215095 0.000000 13 H 2.593627 1.102051 0.000000 14 H 2.498580 1.100316 1.750865 0.000000 15 C 3.531734 1.552433 2.177205 2.200378 0.000000 16 C 4.120061 4.684574 5.655891 4.963010 4.684745 17 H 4.192554 4.906944 5.756573 5.386886 4.907150 18 H 5.014506 5.671158 6.670126 5.830644 5.671311 19 H 2.527465 2.741824 3.721324 2.334009 3.435498 20 H 4.454290 3.435465 4.485140 3.450335 2.741631 21 H 4.218776 2.177203 2.271080 2.894090 1.102053 22 H 4.200091 2.200396 2.894624 2.338911 1.100320 23 H 4.873994 3.531740 4.218281 4.200584 2.215081 16 17 18 19 20 16 C 0.000000 17 H 1.096828 0.000000 18 H 1.098380 1.821329 0.000000 19 H 3.222990 3.938509 3.846310 0.000000 20 H 3.223094 3.938499 3.846473 2.760481 0.000000 21 H 5.656454 5.757325 6.670627 4.485146 3.721051 22 H 4.962560 5.386529 5.830147 3.449651 2.333296 23 H 4.121299 4.193637 5.015791 4.455046 2.528027 21 22 23 21 H 0.000000 22 H 1.750821 0.000000 23 H 2.593570 2.498618 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 -0.700100 0.704152 1.465758 2 6 0 -0.700632 -0.705121 1.465380 3 6 0 -1.042947 -1.362153 0.294163 4 6 0 0.698737 -0.693425 -0.945230 5 6 0 0.698703 0.693881 -0.944702 6 1 0 -0.247491 -1.249290 2.290114 7 1 0 -0.246536 1.247555 2.290758 8 8 0 1.794956 -1.151051 -0.213689 9 8 0 1.795206 1.150869 -0.213027 10 6 0 -1.041752 1.361962 0.294736 11 1 0 -0.887463 2.436888 0.215447 12 6 0 -2.082095 0.776755 -0.635116 13 1 0 -3.070170 1.136123 -0.304847 14 1 0 -1.955723 1.170430 -1.654795 15 6 0 -2.082403 -0.775678 -0.635835 16 6 0 2.431799 -0.000298 0.347832 17 1 0 2.297684 -0.000640 1.436429 18 1 0 3.492209 -0.000333 0.061529 19 1 0 0.368213 1.380656 -1.706980 20 1 0 0.367686 -1.379825 -1.707570 21 1 0 -3.070893 -1.134955 -0.306701 22 1 0 -1.955442 -1.168481 -1.655782 23 1 0 -0.889228 -2.437106 0.214211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376873 1.0403953 0.9659201 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 653.9112174094 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000061 0.013850 -0.000019 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489123216 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002927973 0.004705199 0.004935102 2 6 0.002926311 -0.004705333 0.004934328 3 6 -0.004623306 -0.000735232 -0.006801079 4 6 -0.000430238 0.006641420 0.006947218 5 6 -0.000439026 -0.006629516 0.006952299 6 1 -0.000905636 0.000057263 -0.000292801 7 1 -0.000906908 -0.000056541 -0.000291914 8 8 -0.001781868 -0.004431805 -0.000187182 9 8 -0.001786345 0.004431850 -0.000190003 10 6 -0.004610446 0.000723084 -0.006795986 11 1 0.000906967 -0.000169805 0.001927434 12 6 0.004713760 -0.002884348 0.000217695 13 1 -0.001480362 0.000607694 -0.001112614 14 1 -0.000430649 -0.000036082 0.001386592 15 6 0.004716656 0.002880351 0.000208989 16 6 0.005969734 -0.000004981 -0.006583704 17 1 -0.002964232 0.000000364 -0.000671505 18 1 -0.000467419 0.000001359 0.002491952 19 1 -0.000159928 0.002438178 -0.004638179 20 1 -0.000171289 -0.002436183 -0.004641917 21 1 -0.001480164 -0.000608477 -0.001107719 22 1 -0.000428264 0.000037813 0.001385418 23 1 0.000904680 0.000173730 0.001927576 ------------------------------------------------------------------- Cartesian Forces: Max 0.006952299 RMS 0.003209080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890939 RMS 0.001174628 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02883 0.03274 0.03486 Eigenvalues --- 0.03607 0.04079 0.04366 0.04643 0.05189 Eigenvalues --- 0.05193 0.05489 0.07204 0.07276 0.07504 Eigenvalues --- 0.07635 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09551 0.10089 0.10656 0.10977 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19100 Eigenvalues --- 0.23560 0.25518 0.25892 0.26145 0.28657 Eigenvalues --- 0.29815 0.29991 0.30415 0.31512 0.31908 Eigenvalues --- 0.32138 0.32741 0.33970 0.35269 0.35274 Eigenvalues --- 0.35973 0.36065 0.37512 0.38793 0.39128 Eigenvalues --- 0.41541 0.41744 0.43864 Eigenvectors required to have negative eigenvalues: R13 R6 D40 D41 D49 1 -0.55919 -0.55882 -0.17962 0.17961 0.14580 D46 R9 D7 D12 D10 1 -0.14571 0.12718 0.11964 -0.11959 0.11607 RFO step: Lambda0=5.908174685D-04 Lambda=-2.36822036D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03503540 RMS(Int)= 0.00048763 Iteration 2 RMS(Cart)= 0.00053675 RMS(Int)= 0.00009789 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R2 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R3 2.61898 0.00389 0.00000 -0.00455 -0.00460 2.61438 R4 2.61890 0.00389 0.00000 -0.00446 -0.00451 2.61440 R5 2.05420 0.00021 0.00000 0.00080 0.00080 2.05500 R6 4.23263 0.00085 0.00000 0.10988 0.10991 4.34254 R7 2.85925 0.00121 0.00000 0.00299 0.00299 2.86224 R8 2.05758 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R9 2.62163 0.00190 0.00000 -0.00998 -0.00991 2.61172 R10 2.63633 -0.00147 0.00000 -0.01131 -0.01133 2.62501 R11 2.03696 0.00163 0.00000 0.00462 0.00462 2.04158 R12 2.63649 -0.00147 0.00000 -0.01146 -0.01148 2.62501 R13 4.23051 0.00085 0.00000 0.11148 0.11151 4.34202 R14 2.03701 0.00163 0.00000 0.00458 0.00458 2.04158 R15 2.70245 -0.00359 0.00000 -0.01193 -0.01189 2.69056 R16 2.70237 -0.00359 0.00000 -0.01185 -0.01181 2.69056 R17 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R18 2.85930 0.00121 0.00000 0.00294 0.00293 2.86223 R19 2.08257 -0.00187 0.00000 -0.00628 -0.00628 2.07630 R20 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R21 2.93367 0.00109 0.00000 0.01025 0.01023 2.94390 R22 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R23 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R24 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 R25 2.07564 -0.00027 0.00000 0.00265 0.00265 2.07829 A1 2.09469 0.00005 0.00000 -0.00334 -0.00352 2.09117 A2 2.06499 -0.00011 0.00000 0.00322 0.00316 2.06815 A3 2.10234 -0.00008 0.00000 -0.00573 -0.00589 2.09644 A4 2.06510 -0.00011 0.00000 0.00314 0.00308 2.06818 A5 2.09467 0.00005 0.00000 -0.00331 -0.00350 2.09117 A6 2.10229 -0.00008 0.00000 -0.00571 -0.00588 2.09641 A7 1.70522 0.00113 0.00000 0.00261 0.00264 1.70786 A8 2.10062 -0.00011 0.00000 0.00303 0.00309 2.10371 A9 2.08891 -0.00032 0.00000 -0.00973 -0.00984 2.07907 A10 1.64924 0.00032 0.00000 -0.00897 -0.00906 1.64019 A11 1.71565 0.00006 0.00000 0.01324 0.01333 1.72898 A12 2.02031 -0.00020 0.00000 0.00405 0.00408 2.02439 A13 1.87374 -0.00034 0.00000 -0.00508 -0.00500 1.86874 A14 1.79561 0.00235 0.00000 0.01203 0.01203 1.80763 A15 1.53319 0.00095 0.00000 0.01062 0.01027 1.54347 A16 1.90482 -0.00104 0.00000 0.00222 0.00208 1.90690 A17 2.26146 -0.00151 0.00000 -0.03804 -0.03800 2.22345 A18 1.98591 0.00117 0.00000 0.02794 0.02787 2.01378 A19 1.90470 -0.00104 0.00000 0.00234 0.00221 1.90691 A20 1.87408 -0.00033 0.00000 -0.00536 -0.00529 1.86879 A21 2.26121 -0.00151 0.00000 -0.03780 -0.03777 2.22345 A22 1.79560 0.00235 0.00000 0.01192 0.01191 1.80751 A23 1.98573 0.00117 0.00000 0.02808 0.02803 2.01376 A24 1.53381 0.00095 0.00000 0.01010 0.00973 1.54355 A25 1.86697 0.00056 0.00000 -0.00231 -0.00276 1.86420 A26 1.86698 0.00055 0.00000 -0.00233 -0.00278 1.86420 A27 1.70571 0.00112 0.00000 0.00226 0.00229 1.70800 A28 2.08884 -0.00032 0.00000 -0.00965 -0.00975 2.07909 A29 2.10039 -0.00010 0.00000 0.00317 0.00322 2.10361 A30 1.71543 0.00007 0.00000 0.01323 0.01332 1.72875 A31 1.64976 0.00032 0.00000 -0.00929 -0.00937 1.64040 A32 2.02028 -0.00020 0.00000 0.00410 0.00413 2.02442 A33 1.88196 0.00060 0.00000 0.00300 0.00303 1.88499 A34 1.93067 -0.00058 0.00000 -0.00578 -0.00575 1.92492 A35 1.96838 -0.00044 0.00000 0.00028 0.00020 1.96857 A36 1.83799 -0.00014 0.00000 0.00026 0.00025 1.83824 A37 1.90292 0.00005 0.00000 0.00058 0.00062 1.90354 A38 1.93625 0.00054 0.00000 0.00181 0.00181 1.93806 A39 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96855 A40 1.88207 0.00060 0.00000 0.00297 0.00299 1.88506 A41 1.93062 -0.00058 0.00000 -0.00577 -0.00574 1.92488 A42 1.90291 0.00004 0.00000 0.00060 0.00063 1.90355 A43 1.93627 0.00055 0.00000 0.00180 0.00180 1.93808 A44 1.83792 -0.00014 0.00000 0.00031 0.00030 1.83821 A45 1.87080 0.00096 0.00000 0.00814 0.00775 1.87855 A46 1.91240 0.00062 0.00000 0.00446 0.00450 1.91690 A47 1.90451 0.00032 0.00000 0.00998 0.00992 1.91443 A48 1.91248 0.00062 0.00000 0.00439 0.00443 1.91691 A49 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A50 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 -2.92324 0.00073 0.00000 0.03072 0.03078 -2.89246 D2 0.00003 0.00000 0.00000 0.00006 0.00005 0.00008 D3 -0.00017 0.00000 0.00000 0.00023 0.00023 0.00006 D4 2.92310 -0.00073 0.00000 -0.03044 -0.03050 2.89260 D5 -1.14279 0.00029 0.00000 -0.00338 -0.00330 -1.14609 D6 -2.96088 -0.00040 0.00000 -0.01774 -0.01767 -2.97855 D7 0.60056 0.00134 0.00000 -0.01221 -0.01220 0.58836 D8 1.77929 -0.00043 0.00000 -0.03369 -0.03363 1.74566 D9 -0.03880 -0.00112 0.00000 -0.04805 -0.04801 -0.08681 D10 -2.76054 0.00062 0.00000 -0.04252 -0.04254 -2.80308 D11 1.14252 -0.00029 0.00000 0.00347 0.00338 1.14591 D12 -0.59997 -0.00134 0.00000 0.01175 0.01174 -0.58823 D13 2.96059 0.00040 0.00000 0.01803 0.01795 2.97855 D14 -1.77975 0.00043 0.00000 0.03395 0.03389 -1.74586 D15 2.76094 -0.00062 0.00000 0.04224 0.04225 2.80319 D16 0.03832 0.00112 0.00000 0.04851 0.04846 0.08678 D17 -0.99579 0.00028 0.00000 0.00274 0.00271 -0.99308 D18 1.01268 0.00004 0.00000 0.00864 0.00847 1.02115 D19 3.00089 0.00161 0.00000 0.04056 0.04055 3.04145 D20 1.12442 0.00043 0.00000 0.00445 0.00446 1.12888 D21 3.13289 0.00019 0.00000 0.01035 0.01022 -3.14008 D22 -1.16209 0.00176 0.00000 0.04226 0.04230 -1.11978 D23 -3.11902 0.00031 0.00000 0.00891 0.00889 -3.11013 D24 -1.11055 0.00007 0.00000 0.01482 0.01466 -1.09590 D25 0.87766 0.00164 0.00000 0.04673 0.04674 0.92440 D26 0.56906 0.00117 0.00000 -0.01198 -0.01196 0.55710 D27 -1.53296 0.00098 0.00000 -0.01490 -0.01489 -1.54785 D28 2.74897 0.00111 0.00000 -0.01389 -0.01389 2.73508 D29 -1.20497 -0.00033 0.00000 -0.01015 -0.01010 -1.21507 D30 2.97619 -0.00052 0.00000 -0.01306 -0.01303 2.96317 D31 0.97494 -0.00039 0.00000 -0.01205 -0.01202 0.96292 D32 -2.97578 -0.00053 0.00000 -0.02120 -0.02119 -2.99697 D33 1.20538 -0.00072 0.00000 -0.02411 -0.02412 1.18126 D34 -0.79588 -0.00059 0.00000 -0.02310 -0.02312 -0.81899 D35 1.93471 0.00207 0.00000 0.01225 0.01221 1.94692 D36 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D37 -1.78041 -0.00027 0.00000 0.00959 0.00954 -1.77087 D38 0.00026 0.00000 0.00000 -0.00021 -0.00022 0.00005 D39 -1.93428 -0.00207 0.00000 -0.01247 -0.01243 -1.94672 D40 2.56833 -0.00233 0.00000 -0.00287 -0.00289 2.56544 D41 -2.56894 0.00234 0.00000 0.00356 0.00356 -2.56537 D42 1.77970 0.00027 0.00000 -0.00870 -0.00865 1.77105 D43 -0.00088 0.00000 0.00000 0.00090 0.00089 0.00002 D44 -1.90314 -0.00032 0.00000 -0.03269 -0.03266 -1.93580 D45 0.08278 0.00001 0.00000 -0.03177 -0.03166 0.05112 D46 2.75058 -0.00275 0.00000 -0.05720 -0.05748 2.69310 D47 -0.08320 -0.00001 0.00000 0.03211 0.03201 -0.05119 D48 1.90304 0.00032 0.00000 0.03271 0.03268 1.93572 D49 -2.75003 0.00275 0.00000 0.05663 0.05688 -2.69315 D50 0.99555 -0.00027 0.00000 -0.00275 -0.00272 0.99283 D51 3.11878 -0.00030 0.00000 -0.00892 -0.00890 3.10988 D52 -1.12462 -0.00043 0.00000 -0.00446 -0.00448 -1.12910 D53 -1.01291 -0.00004 0.00000 -0.00863 -0.00846 -1.02137 D54 1.11032 -0.00007 0.00000 -0.01480 -0.01464 1.09567 D55 -3.13308 -0.00019 0.00000 -0.01035 -0.01022 3.13988 D56 -3.00108 -0.00161 0.00000 -0.04058 -0.04058 -3.04166 D57 -0.87785 -0.00164 0.00000 -0.04675 -0.04676 -0.92461 D58 1.16194 -0.00176 0.00000 -0.04229 -0.04234 1.11960 D59 -0.13226 -0.00015 0.00000 0.05042 0.05042 -0.08184 D60 1.94175 0.00147 0.00000 0.06281 0.06279 2.00454 D61 -2.19251 -0.00124 0.00000 0.02873 0.02869 -2.16382 D62 0.13242 0.00015 0.00000 -0.05055 -0.05055 0.08187 D63 -1.94154 -0.00147 0.00000 -0.06298 -0.06296 -2.00450 D64 2.19266 0.00124 0.00000 -0.02885 -0.02881 2.16385 D65 1.53173 -0.00098 0.00000 0.01541 0.01541 1.54714 D66 -2.75015 -0.00111 0.00000 0.01437 0.01437 -2.73578 D67 -0.57023 -0.00117 0.00000 0.01248 0.01246 -0.55777 D68 -2.97659 0.00051 0.00000 0.01301 0.01298 -2.96361 D69 -0.97528 0.00038 0.00000 0.01196 0.01194 -0.96334 D70 1.20464 0.00033 0.00000 0.01008 0.01003 1.21467 D71 -1.20576 0.00072 0.00000 0.02391 0.02392 -1.18184 D72 0.79556 0.00059 0.00000 0.02286 0.02288 0.81843 D73 2.97548 0.00053 0.00000 0.02098 0.02097 2.99644 D74 0.00068 0.00000 0.00000 -0.00025 -0.00025 0.00043 D75 2.09071 0.00050 0.00000 0.00405 0.00406 2.09477 D76 -2.17614 0.00067 0.00000 0.00579 0.00581 -2.17033 D77 -2.08922 -0.00050 0.00000 -0.00460 -0.00461 -2.09383 D78 0.00081 0.00000 0.00000 -0.00030 -0.00030 0.00051 D79 2.01714 0.00017 0.00000 0.00144 0.00145 2.01859 D80 2.17756 -0.00067 0.00000 -0.00628 -0.00630 2.17125 D81 -2.01560 -0.00017 0.00000 -0.00198 -0.00199 -2.01759 D82 0.00073 0.00000 0.00000 -0.00024 -0.00024 0.00049 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217331 0.001800 NO RMS Displacement 0.035011 0.001200 NO Predicted change in Energy=-9.736583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705792 -0.704985 1.509937 2 6 0 0.706295 0.706130 1.509351 3 6 0 1.066100 1.365616 0.347615 4 6 0 -0.701368 0.690830 -0.956762 5 6 0 -0.701598 -0.691230 -0.956240 6 1 0 0.213905 1.247329 2.313850 7 1 0 0.212951 -1.245165 2.314844 8 8 0 -1.813175 1.149421 -0.261664 9 8 0 -1.813590 -1.148936 -0.260849 10 6 0 1.065200 -1.365646 0.348754 11 1 0 0.922638 -2.443277 0.286406 12 6 0 2.110263 -0.779663 -0.577835 13 1 0 3.095259 -1.138539 -0.248905 14 1 0 1.982167 -1.174589 -1.594621 15 6 0 2.110554 0.778184 -0.578745 16 6 0 -2.486689 0.000542 0.241936 17 1 0 -2.454157 0.000931 1.338661 18 1 0 -3.530064 0.000608 -0.105761 19 1 0 -0.339364 -1.347679 -1.734081 20 1 0 -0.338929 1.346576 -1.735101 21 1 0 3.095848 1.137085 -0.250743 22 1 0 1.982105 1.171984 -1.595927 23 1 0 0.924280 2.443298 0.284432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411116 0.000000 3 C 2.401708 1.383478 0.000000 4 C 3.164332 2.839624 2.297973 0.000000 5 C 2.839536 3.164478 3.009221 1.382060 0.000000 6 H 2.167893 1.087457 2.146231 3.441558 3.910198 7 H 1.087457 2.167893 3.378466 3.909919 3.441400 8 O 3.594799 3.111387 2.950963 1.389094 2.259654 9 O 3.111279 3.595094 3.871152 2.259662 1.389097 10 C 1.383471 2.401678 2.731263 3.009024 2.297699 11 H 2.136752 3.385435 3.812085 3.742391 2.692950 12 C 2.517321 2.921482 2.559093 3.195497 2.838586 13 H 2.998508 3.493054 3.277822 4.273409 3.887998 14 H 3.389386 3.847024 3.326274 3.329866 2.800671 15 C 2.921599 2.517396 1.514630 2.838562 3.195290 16 C 3.506782 3.507042 3.807480 2.258483 2.258478 17 H 3.242365 3.242669 3.903428 2.969377 2.969364 18 H 4.588117 4.588365 4.815966 3.033502 3.033509 19 H 3.468293 3.978868 3.697400 2.211513 1.080359 20 H 3.978771 3.468305 2.512405 1.080360 2.211517 21 H 3.493649 2.998936 2.128412 3.887989 4.273296 22 H 3.846866 3.389316 2.157293 2.800190 3.329118 23 H 3.385452 2.136749 1.088808 2.693406 3.742728 6 7 8 9 10 6 H 0.000000 7 H 2.492495 0.000000 8 O 3.279010 4.059263 0.000000 9 O 4.059790 3.278768 2.298358 0.000000 10 C 3.378453 2.146242 3.870815 2.950594 0.000000 11 H 4.270059 2.460425 4.548904 3.075995 1.088806 12 C 4.008330 3.490570 4.383457 3.953917 1.514629 13 H 4.534566 3.859001 5.415501 4.908874 2.128360 14 H 4.926315 4.291739 4.645688 4.023354 2.157321 15 C 3.490627 4.008453 3.953986 4.383350 2.559106 16 C 3.624984 3.624470 1.423783 1.423782 3.807071 17 H 3.102105 3.101476 2.071456 2.071462 3.902989 18 H 4.628838 4.628330 2.071663 2.071664 4.815567 19 H 4.840033 4.087708 3.252021 2.093622 2.512235 20 H 4.087723 4.839809 2.093631 3.252019 3.697321 21 H 3.859389 4.535246 4.909051 5.415587 3.278200 22 H 4.291685 4.926119 4.023048 4.645041 3.325968 23 H 2.460389 4.270050 3.076686 4.549441 3.812093 11 12 13 14 15 11 H 0.000000 12 C 2.219229 0.000000 13 H 2.590209 1.098728 0.000000 14 H 2.504083 1.098284 1.746775 0.000000 15 C 3.540825 1.557847 2.179969 2.204951 0.000000 16 C 4.194966 4.734207 5.718092 4.972379 4.734225 17 H 4.299319 5.011608 5.883433 5.446739 5.011702 18 H 5.094402 5.713578 6.724066 5.829450 5.713573 19 H 2.622089 2.767711 3.747816 2.332149 3.443283 20 H 4.476721 3.443646 4.492018 3.429795 2.767706 21 H 4.222602 2.179975 2.275625 2.896572 1.098727 22 H 4.211384 2.204963 2.896912 2.346573 1.098288 23 H 4.886576 3.540838 4.222222 4.211777 2.219217 16 17 18 19 20 16 C 0.000000 17 H 1.097207 0.000000 18 H 1.099785 1.801092 0.000000 19 H 3.214553 3.966465 3.827515 0.000000 20 H 3.214554 3.966481 3.827496 2.694256 0.000000 21 H 5.718320 5.883844 6.724234 4.491663 3.747653 22 H 4.971935 5.446430 5.828956 3.428850 2.331748 23 H 4.195661 4.300046 5.095112 4.476907 2.622405 21 22 23 21 H 0.000000 22 H 1.746758 0.000000 23 H 2.590041 2.504193 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 -0.771813 0.705369 1.471854 2 6 0 -0.772084 -0.705746 1.471711 3 6 0 -1.080017 -1.365664 0.295404 4 6 0 0.743356 -0.691013 -0.929682 5 6 0 0.743361 0.691047 -0.929604 6 1 0 -0.315708 -1.246607 2.297394 7 1 0 -0.315163 1.245887 2.297611 8 8 0 1.823373 -1.149202 -0.185901 9 8 0 1.823415 1.149155 -0.185824 10 6 0 -1.079567 1.365599 0.295684 11 1 0 -0.934543 2.443233 0.239353 12 6 0 -2.082506 0.779150 -0.676062 13 1 0 -3.081149 1.137974 -0.391173 14 1 0 -1.909587 1.173769 -1.686311 15 6 0 -2.082529 -0.778697 -0.676473 16 6 0 2.473768 -0.000053 0.346640 17 1 0 2.392723 -0.000094 1.440851 18 1 0 3.531511 -0.000064 0.045468 19 1 0 0.415817 1.347188 -1.722932 20 1 0 0.415821 -1.347068 -1.723085 21 1 0 -3.081324 -1.137651 -0.392287 22 1 0 -1.909124 -1.172804 -1.686843 23 1 0 -0.935382 -2.443343 0.238914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282303 1.0116349 0.9431681 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1545066117 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000109 0.008542 -0.000047 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149842 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390700 0.000461793 0.000599532 2 6 0.000393878 -0.000456451 0.000590238 3 6 -0.000535824 -0.000007847 -0.000928885 4 6 0.000661255 0.001228716 0.000482338 5 6 0.000671756 -0.001224144 0.000490945 6 1 0.000031026 -0.000000481 0.000052976 7 1 0.000032142 0.000000635 0.000052934 8 8 -0.000616411 -0.000156403 0.000094942 9 8 -0.000626625 0.000157333 0.000095454 10 6 -0.000536395 -0.000001007 -0.000937202 11 1 0.000222517 -0.000046952 0.000262600 12 6 0.000503577 -0.000109143 0.000202124 13 1 0.000049788 -0.000021819 -0.000075981 14 1 -0.000091404 0.000019216 0.000022755 15 6 0.000497938 0.000109755 0.000201635 16 6 -0.000490973 -0.000001566 0.000083474 17 1 -0.000191367 -0.000000080 -0.000208310 18 1 -0.000063347 -0.000000450 -0.000240727 19 1 -0.000240868 0.000255395 -0.000526470 20 1 -0.000239912 -0.000254331 -0.000522582 21 1 0.000050023 0.000021471 -0.000073472 22 1 -0.000089502 -0.000019438 0.000022581 23 1 0.000218028 0.000045796 0.000259099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228716 RMS 0.000399941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851290 RMS 0.000235147 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00244 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04079 0.04360 0.04642 0.05188 Eigenvalues --- 0.05192 0.05463 0.07200 0.07238 0.07503 Eigenvalues --- 0.07566 0.07930 0.08524 0.09196 0.09511 Eigenvalues --- 0.09514 0.10062 0.10656 0.10972 0.11802 Eigenvalues --- 0.11866 0.12689 0.14571 0.18643 0.19023 Eigenvalues --- 0.23549 0.25513 0.25891 0.26125 0.28656 Eigenvalues --- 0.29807 0.29979 0.30415 0.31512 0.31906 Eigenvalues --- 0.32086 0.32739 0.33968 0.35269 0.35274 Eigenvalues --- 0.35973 0.36063 0.37503 0.38793 0.39114 Eigenvalues --- 0.41536 0.41739 0.43848 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D40 D46 1 -0.56208 -0.56203 0.17471 -0.17457 -0.15440 D49 R9 D12 D7 D26 1 0.15431 0.12448 -0.11765 0.11761 0.11196 RFO step: Lambda0=7.313683567D-06 Lambda=-1.89080972D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397537 RMS(Int)= 0.00047610 Iteration 2 RMS(Cart)= 0.00057064 RMS(Int)= 0.00011930 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R2 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R3 2.61438 0.00051 0.00000 -0.00033 -0.00035 2.61403 R4 2.61440 0.00050 0.00000 -0.00040 -0.00042 2.61397 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R6 4.34254 0.00050 0.00000 0.02165 0.02164 4.36418 R7 2.86224 0.00018 0.00000 0.00062 0.00065 2.86288 R8 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R9 2.61172 0.00085 0.00000 0.00048 0.00048 2.61219 R10 2.62501 0.00071 0.00000 0.00069 0.00070 2.62571 R11 2.04158 0.00014 0.00000 0.00087 0.00087 2.04246 R12 2.62501 0.00072 0.00000 0.00080 0.00081 2.62582 R13 4.34202 0.00051 0.00000 0.02101 0.02100 4.36302 R14 2.04158 0.00014 0.00000 0.00089 0.00089 2.04248 R15 2.69056 0.00008 0.00000 0.00001 -0.00001 2.69055 R16 2.69056 0.00007 0.00000 -0.00005 -0.00007 2.69049 R17 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R18 2.86223 0.00019 0.00000 0.00065 0.00068 2.86291 R19 2.07630 0.00003 0.00000 0.00012 0.00012 2.07642 R20 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07551 R21 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R22 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R23 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R24 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R25 2.07829 0.00014 0.00000 0.00206 0.00206 2.08035 A1 2.09117 -0.00003 0.00000 -0.00045 -0.00047 2.09071 A2 2.06815 -0.00001 0.00000 0.00064 0.00065 2.06880 A3 2.09644 0.00003 0.00000 0.00035 0.00034 2.09679 A4 2.06818 0.00000 0.00000 0.00067 0.00069 2.06886 A5 2.09117 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A6 2.09641 0.00003 0.00000 0.00035 0.00034 2.09676 A7 1.70786 0.00034 0.00000 -0.00031 -0.00028 1.70758 A8 2.10371 -0.00012 0.00000 0.00024 0.00023 2.10394 A9 2.07907 -0.00001 0.00000 -0.00173 -0.00177 2.07730 A10 1.64019 -0.00002 0.00000 -0.00102 -0.00106 1.63912 A11 1.72898 -0.00002 0.00000 0.00561 0.00562 1.73460 A12 2.02439 0.00000 0.00000 -0.00022 -0.00018 2.02421 A13 1.86874 -0.00012 0.00000 -0.00127 -0.00126 1.86748 A14 1.80763 0.00078 0.00000 0.00144 0.00156 1.80919 A15 1.54347 0.00000 0.00000 0.00353 0.00349 1.54696 A16 1.90690 -0.00029 0.00000 0.00033 0.00012 1.90702 A17 2.22345 -0.00006 0.00000 -0.00591 -0.00584 2.21761 A18 2.01378 0.00004 0.00000 0.00362 0.00373 2.01751 A19 1.90691 -0.00029 0.00000 0.00025 0.00004 1.90695 A20 1.86879 -0.00012 0.00000 -0.00104 -0.00103 1.86776 A21 2.22345 -0.00006 0.00000 -0.00609 -0.00602 2.21742 A22 1.80751 0.00078 0.00000 0.00153 0.00165 1.80916 A23 2.01376 0.00005 0.00000 0.00355 0.00365 2.01742 A24 1.54355 0.00000 0.00000 0.00380 0.00376 1.54731 A25 1.86420 0.00037 0.00000 0.00223 0.00141 1.86561 A26 1.86420 0.00037 0.00000 0.00224 0.00142 1.86562 A27 1.70800 0.00034 0.00000 -0.00019 -0.00016 1.70784 A28 2.07909 -0.00001 0.00000 -0.00178 -0.00182 2.07727 A29 2.10361 -0.00013 0.00000 0.00022 0.00021 2.10382 A30 1.72875 -0.00001 0.00000 0.00575 0.00576 1.73452 A31 1.64040 -0.00002 0.00000 -0.00099 -0.00104 1.63936 A32 2.02442 0.00000 0.00000 -0.00026 -0.00023 2.02419 A33 1.88499 0.00007 0.00000 0.00084 0.00084 1.88583 A34 1.92492 -0.00007 0.00000 -0.00138 -0.00137 1.92355 A35 1.96857 0.00000 0.00000 0.00042 0.00040 1.96897 A36 1.83824 0.00000 0.00000 -0.00003 -0.00003 1.83821 A37 1.90354 -0.00002 0.00000 0.00128 0.00127 1.90481 A38 1.93806 0.00002 0.00000 -0.00105 -0.00104 1.93702 A39 1.96855 0.00000 0.00000 0.00044 0.00043 1.96898 A40 1.88506 0.00006 0.00000 0.00080 0.00080 1.88586 A41 1.92488 -0.00007 0.00000 -0.00134 -0.00134 1.92354 A42 1.90355 -0.00002 0.00000 0.00125 0.00125 1.90480 A43 1.93808 0.00002 0.00000 -0.00105 -0.00104 1.93703 A44 1.83821 0.00000 0.00000 -0.00003 -0.00003 1.83818 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91690 0.00009 0.00000 -0.00183 -0.00166 1.91524 A47 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91552 A48 1.91691 0.00009 0.00000 -0.00178 -0.00161 1.91530 A49 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -2.89246 0.00002 0.00000 -0.00256 -0.00255 -2.89501 D2 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D3 0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00006 D4 2.89260 -0.00002 0.00000 0.00239 0.00238 2.89497 D5 -1.14609 0.00008 0.00000 -0.00127 -0.00123 -1.14732 D6 -2.97855 -0.00011 0.00000 -0.00743 -0.00741 -2.98596 D7 0.58836 0.00023 0.00000 -0.00251 -0.00251 0.58586 D8 1.74566 0.00005 0.00000 0.00106 0.00109 1.74674 D9 -0.08681 -0.00014 0.00000 -0.00509 -0.00509 -0.09190 D10 -2.80308 0.00020 0.00000 -0.00018 -0.00019 -2.80327 D11 1.14591 -0.00008 0.00000 0.00133 0.00129 1.14720 D12 -0.58823 -0.00023 0.00000 0.00267 0.00267 -0.58556 D13 2.97855 0.00011 0.00000 0.00726 0.00725 2.98579 D14 -1.74586 -0.00005 0.00000 -0.00107 -0.00109 -1.74696 D15 2.80319 -0.00020 0.00000 0.00027 0.00028 2.80347 D16 0.08678 0.00014 0.00000 0.00486 0.00486 0.09164 D17 -0.99308 0.00011 0.00000 0.00016 0.00020 -0.99288 D18 1.02115 0.00009 0.00000 0.00066 0.00052 1.02167 D19 3.04145 0.00020 0.00000 0.00542 0.00540 3.04685 D20 1.12888 0.00003 0.00000 0.00015 0.00017 1.12905 D21 -3.14008 0.00001 0.00000 0.00065 0.00049 -3.13958 D22 -1.11978 0.00012 0.00000 0.00541 0.00538 -1.11440 D23 -3.11013 0.00003 0.00000 0.00060 0.00066 -3.10947 D24 -1.09590 0.00001 0.00000 0.00110 0.00098 -1.09492 D25 0.92440 0.00012 0.00000 0.00586 0.00586 0.93026 D26 0.55710 0.00022 0.00000 -0.00252 -0.00253 0.55457 D27 -1.54785 0.00020 0.00000 -0.00491 -0.00491 -1.55276 D28 2.73508 0.00020 0.00000 -0.00461 -0.00461 2.73047 D29 -1.21507 -0.00014 0.00000 -0.00158 -0.00159 -1.21666 D30 2.96317 -0.00016 0.00000 -0.00396 -0.00397 2.95920 D31 0.96292 -0.00016 0.00000 -0.00366 -0.00367 0.95925 D32 -2.99697 -0.00011 0.00000 -0.00734 -0.00735 -3.00432 D33 1.18126 -0.00013 0.00000 -0.00972 -0.00973 1.17153 D34 -0.81899 -0.00014 0.00000 -0.00942 -0.00942 -0.82842 D35 1.94692 0.00071 0.00000 0.00139 0.00143 1.94835 D36 0.00016 0.00000 0.00000 0.00002 0.00002 0.00018 D37 -1.77087 0.00013 0.00000 -0.00135 -0.00134 -1.77221 D38 0.00005 0.00000 0.00000 0.00020 0.00020 0.00025 D39 -1.94672 -0.00071 0.00000 -0.00117 -0.00121 -1.94793 D40 2.56544 -0.00058 0.00000 -0.00254 -0.00257 2.56287 D41 -2.56537 0.00058 0.00000 0.00229 0.00233 -2.56305 D42 1.77105 -0.00014 0.00000 0.00092 0.00091 1.77196 D43 0.00002 0.00000 0.00000 -0.00045 -0.00045 -0.00043 D44 -1.93580 -0.00018 0.00000 -0.04159 -0.04157 -1.97737 D45 0.05112 -0.00006 0.00000 -0.04219 -0.04219 0.00892 D46 2.69310 -0.00058 0.00000 -0.04735 -0.04740 2.64570 D47 -0.05119 0.00006 0.00000 0.04187 0.04188 -0.00931 D48 1.93572 0.00018 0.00000 0.04154 0.04152 1.97724 D49 -2.69315 0.00058 0.00000 0.04763 0.04769 -2.64546 D50 0.99283 -0.00011 0.00000 -0.00021 -0.00025 0.99258 D51 3.10988 -0.00003 0.00000 -0.00064 -0.00070 3.10918 D52 -1.12910 -0.00003 0.00000 -0.00020 -0.00023 -1.12933 D53 -1.02137 -0.00009 0.00000 -0.00076 -0.00061 -1.02199 D54 1.09567 -0.00001 0.00000 -0.00119 -0.00106 1.09461 D55 3.13988 -0.00001 0.00000 -0.00075 -0.00059 3.13929 D56 -3.04166 -0.00020 0.00000 -0.00552 -0.00550 -3.04716 D57 -0.92461 -0.00012 0.00000 -0.00595 -0.00595 -0.93056 D58 1.11960 -0.00012 0.00000 -0.00551 -0.00548 1.11412 D59 -0.08184 0.00009 0.00000 0.06733 0.06732 -0.01452 D60 2.00454 0.00016 0.00000 0.06506 0.06496 2.06950 D61 -2.16382 0.00022 0.00000 0.06477 0.06486 -2.09896 D62 0.08187 -0.00009 0.00000 -0.06721 -0.06720 0.01466 D63 -2.00450 -0.00016 0.00000 -0.06491 -0.06481 -2.06931 D64 2.16385 -0.00022 0.00000 -0.06465 -0.06475 2.09910 D65 1.54714 -0.00020 0.00000 0.00497 0.00497 1.55210 D66 -2.73578 -0.00020 0.00000 0.00467 0.00467 -2.73111 D67 -0.55777 -0.00022 0.00000 0.00254 0.00254 -0.55522 D68 -2.96361 0.00016 0.00000 0.00417 0.00418 -2.95943 D69 -0.96334 0.00016 0.00000 0.00388 0.00389 -0.95945 D70 1.21467 0.00014 0.00000 0.00174 0.00176 1.21643 D71 -1.18184 0.00014 0.00000 0.01010 0.01010 -1.17174 D72 0.81843 0.00014 0.00000 0.00980 0.00981 0.82824 D73 2.99644 0.00012 0.00000 0.00767 0.00768 3.00412 D74 0.00043 0.00000 0.00000 -0.00004 -0.00004 0.00039 D75 2.09477 0.00007 0.00000 0.00210 0.00210 2.09687 D76 -2.17033 0.00007 0.00000 0.00221 0.00221 -2.16813 D77 -2.09383 -0.00007 0.00000 -0.00224 -0.00223 -2.09606 D78 0.00051 0.00000 0.00000 -0.00009 -0.00009 0.00042 D79 2.01859 0.00000 0.00000 0.00001 0.00001 2.01861 D80 2.17125 -0.00007 0.00000 -0.00236 -0.00236 2.16890 D81 -2.01759 0.00000 0.00000 -0.00022 -0.00022 -2.01781 D82 0.00049 0.00000 0.00000 -0.00011 -0.00011 0.00038 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.179057 0.001800 NO RMS Displacement 0.023933 0.001200 NO Predicted change in Energy=-9.464411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728888 -0.705125 1.518175 2 6 0 0.729400 0.706365 1.517565 3 6 0 1.079815 1.366557 0.353627 4 6 0 -0.708425 0.690934 -0.942202 5 6 0 -0.708518 -0.691379 -0.941583 6 1 0 0.245285 1.247130 2.327369 7 1 0 0.244364 -1.244851 2.328423 8 8 0 -1.815302 1.149745 -0.238692 9 8 0 -1.815710 -1.149334 -0.237888 10 6 0 1.078772 -1.366513 0.354718 11 1 0 0.941288 -2.445220 0.298567 12 6 0 2.114320 -0.779853 -0.582650 13 1 0 3.102954 -1.140149 -0.266212 14 1 0 1.973294 -1.173665 -1.598189 15 6 0 2.114697 0.778373 -0.583495 16 6 0 -2.517723 0.000471 0.222740 17 1 0 -2.548910 0.000893 1.319349 18 1 0 -3.540079 0.000509 -0.185565 19 1 0 -0.352268 -1.342951 -1.726910 20 1 0 -0.351802 1.341909 -1.727838 21 1 0 3.103648 1.138518 -0.267861 22 1 0 1.973476 1.171169 -1.599403 23 1 0 0.942961 2.445292 0.296510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411491 0.000000 3 C 2.402330 1.383255 0.000000 4 C 3.173059 2.849216 2.309425 0.000000 5 C 2.848988 3.173122 3.018411 1.382312 0.000000 6 H 2.167940 1.087463 2.146243 3.450943 3.918367 7 H 1.087460 2.167947 3.378942 3.918170 3.450689 8 O 3.605555 3.123545 2.963030 1.389464 2.260257 9 O 3.123469 3.605942 3.881193 2.260248 1.389526 10 C 1.383287 2.402311 2.733071 3.018139 2.308812 11 H 2.135530 3.385756 3.814691 3.754534 2.708467 12 C 2.517632 2.921943 2.560057 3.203183 2.846941 13 H 3.001578 3.496460 3.280376 4.282107 3.896773 14 H 3.388185 3.845739 3.325751 3.331466 2.802829 15 C 2.922028 2.517674 1.514972 2.847163 3.202958 16 C 3.566021 3.566324 3.850403 2.259953 2.259984 17 H 3.358862 3.359211 3.995660 2.996357 2.996347 18 H 4.650239 4.650520 4.847704 3.011220 3.011313 19 H 3.479410 3.987019 3.704177 2.208914 1.080832 20 H 3.986833 3.479304 2.526387 1.080821 2.209005 21 H 3.496917 3.001926 2.129355 3.897047 4.281943 22 H 3.845617 3.388105 2.156649 2.802701 3.330901 23 H 3.385767 2.135521 1.088880 2.709107 3.754858 6 7 8 9 10 6 H 0.000000 7 H 2.491981 0.000000 8 O 3.292442 4.070184 0.000000 9 O 4.070784 3.292260 2.299079 0.000000 10 C 3.378932 2.146287 3.880639 2.962495 0.000000 11 H 4.270118 2.459046 4.561931 3.093242 1.088882 12 C 4.008760 3.491032 4.391308 3.962387 1.514988 13 H 4.537844 3.861946 5.425276 4.918754 2.129344 14 H 4.925065 4.290985 4.647572 4.025862 2.156666 15 C 3.491069 4.008846 3.962537 4.391309 2.560063 16 C 3.690235 3.689696 1.423779 1.423746 3.849785 17 H 3.221295 3.220635 2.070154 2.070167 3.995046 18 H 4.711463 4.710951 2.073264 2.073240 4.847106 19 H 4.847965 4.100161 3.250968 2.096744 2.526184 20 H 4.100024 4.847679 2.096739 3.251041 3.703935 21 H 3.862286 4.538353 4.919050 5.425426 3.280688 22 H 4.290915 4.924916 4.025771 4.647191 3.325495 23 H 2.459010 4.270112 3.094010 4.562585 3.814668 11 12 13 14 15 11 H 0.000000 12 C 2.219458 0.000000 13 H 2.587467 1.098792 0.000000 14 H 2.505908 1.098315 1.746831 0.000000 15 C 3.542100 1.558226 2.181295 2.204552 0.000000 16 C 4.236970 4.765856 5.756049 4.986343 4.765969 17 H 4.382574 5.096360 5.979929 5.508353 5.096521 18 H 5.128218 5.721789 6.740734 5.811323 5.721880 19 H 2.644020 2.776773 3.756771 2.335266 3.448670 20 H 4.485616 3.448926 4.498034 3.427973 2.776817 21 H 4.223721 2.181286 2.278668 2.897182 1.098797 22 H 4.212597 2.204566 2.897466 2.344834 1.098317 23 H 4.890513 3.542113 4.223460 4.212876 2.219458 16 17 18 19 20 16 C 0.000000 17 H 1.097053 0.000000 18 H 1.100874 1.801994 0.000000 19 H 3.208600 3.988840 3.787184 0.000000 20 H 3.208648 3.988854 3.787224 2.684860 0.000000 21 H 5.756358 5.980372 6.740990 4.497763 3.756733 22 H 4.986142 5.508233 5.811081 3.427264 2.335073 23 H 4.237798 4.383429 5.129036 4.485826 2.644211 21 22 23 21 H 0.000000 22 H 1.746814 0.000000 23 H 2.587420 2.505960 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 -0.795272 0.705394 1.472365 2 6 0 -0.795606 -0.706096 1.472061 3 6 0 -1.092349 -1.366594 0.293468 4 6 0 0.753215 -0.691057 -0.919374 5 6 0 0.753133 0.691255 -0.919073 6 1 0 -0.348979 -1.246620 2.303285 7 1 0 -0.348371 1.245361 2.303800 8 8 0 1.826805 -1.149580 -0.165868 9 8 0 1.826932 1.149499 -0.165581 10 6 0 -1.091648 1.366477 0.293969 11 1 0 -0.951853 2.445187 0.243914 12 6 0 -2.083177 0.779482 -0.689644 13 1 0 -3.085288 1.139735 -0.418838 14 1 0 -1.895893 1.173079 -1.697762 15 6 0 -2.083350 -0.778744 -0.690143 16 6 0 2.507266 -0.000119 0.326940 17 1 0 2.488264 -0.000287 1.423828 18 1 0 3.547226 -0.000130 -0.034178 19 1 0 0.433105 1.342607 -1.720023 20 1 0 0.432967 -1.342253 -1.720347 21 1 0 -3.085664 -1.138932 -0.419987 22 1 0 -1.895770 -1.171755 -1.698437 23 1 0 -0.952912 -2.445326 0.242921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294412 1.0021138 0.9342606 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8462778116 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000051 0.002194 0.000016 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490277347 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115111 -0.000068721 -0.000103714 2 6 0.000112562 0.000064872 -0.000094357 3 6 0.000050348 0.000024352 0.000084637 4 6 -0.000083187 -0.000199036 -0.000082883 5 6 -0.000103145 0.000199296 -0.000094189 6 1 -0.000005842 0.000015823 -0.000026986 7 1 -0.000006147 -0.000016009 -0.000026824 8 8 0.000049975 -0.000159156 0.000189227 9 8 0.000060338 0.000157932 0.000188727 10 6 0.000056642 -0.000022497 0.000096673 11 1 -0.000003687 0.000013138 -0.000035226 12 6 -0.000072503 0.000080221 -0.000036672 13 1 -0.000041606 0.000015173 0.000016855 14 1 0.000024937 0.000015581 0.000009817 15 6 -0.000066331 -0.000079848 -0.000035723 16 6 -0.000011144 0.000002573 0.000306178 17 1 -0.000162564 -0.000000078 -0.000376543 18 1 0.000007907 0.000000238 -0.000181050 19 1 0.000050552 -0.000072797 0.000106905 20 1 0.000046932 0.000071865 0.000103104 21 1 -0.000042253 -0.000015322 0.000016015 22 1 0.000024452 -0.000015246 0.000009671 23 1 -0.000001346 -0.000012351 -0.000033643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376543 RMS 0.000099766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371373 RMS 0.000069605 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02529 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07199 0.07203 0.07503 Eigenvalues --- 0.07547 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09513 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19000 Eigenvalues --- 0.23518 0.25512 0.25890 0.26095 0.28656 Eigenvalues --- 0.29781 0.29951 0.30414 0.31512 0.31905 Eigenvalues --- 0.32074 0.32721 0.33949 0.35269 0.35274 Eigenvalues --- 0.35973 0.36063 0.37481 0.38793 0.39111 Eigenvalues --- 0.41534 0.41724 0.43839 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D40 D46 1 -0.56188 -0.56174 0.17448 -0.17435 -0.15279 D49 R9 D12 D7 D26 1 0.15273 0.12458 -0.11763 0.11759 0.11191 RFO step: Lambda0=2.247351008D-07 Lambda=-1.57022273D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03958464 RMS(Int)= 0.00177471 Iteration 2 RMS(Cart)= 0.00214010 RMS(Int)= 0.00050340 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00050340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00037 2.66696 R2 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05468 R3 2.61403 -0.00015 0.00000 -0.00021 -0.00029 2.61374 R4 2.61397 -0.00014 0.00000 0.00021 0.00013 2.61410 R5 2.05501 -0.00001 0.00000 -0.00036 -0.00036 2.05465 R6 4.36418 0.00002 0.00000 -0.00673 -0.00676 4.35742 R7 2.86288 -0.00005 0.00000 -0.00001 0.00011 2.86299 R8 2.05768 -0.00001 0.00000 0.00010 0.00010 2.05778 R9 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R10 2.62571 0.00005 0.00000 0.00047 0.00052 2.62623 R11 2.04246 -0.00002 0.00000 0.00063 0.00063 2.04309 R12 2.62582 0.00005 0.00000 -0.00040 -0.00038 2.62544 R13 4.36302 0.00002 0.00000 0.00061 0.00056 4.36359 R14 2.04248 -0.00002 0.00000 0.00048 0.00048 2.04296 R15 2.69055 -0.00012 0.00000 -0.00298 -0.00306 2.68750 R16 2.69049 -0.00011 0.00000 -0.00248 -0.00258 2.68791 R17 2.05769 -0.00001 0.00000 0.00007 0.00007 2.05776 R18 2.86291 -0.00005 0.00000 -0.00027 -0.00015 2.86276 R19 2.07642 -0.00004 0.00000 -0.00014 -0.00014 2.07627 R20 2.07551 -0.00002 0.00000 0.00010 0.00010 2.07561 R21 2.94462 -0.00011 0.00000 -0.00089 -0.00060 2.94403 R22 2.07642 -0.00004 0.00000 -0.00021 -0.00021 2.07622 R23 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07558 R24 2.07313 -0.00037 0.00000 -0.00254 -0.00254 2.07059 R25 2.08035 0.00006 0.00000 0.00404 0.00404 2.08439 A1 2.09071 0.00002 0.00000 0.00042 0.00036 2.09107 A2 2.06880 0.00001 0.00000 0.00006 0.00015 2.06895 A3 2.09679 -0.00003 0.00000 0.00030 0.00025 2.09704 A4 2.06886 0.00000 0.00000 -0.00039 -0.00031 2.06856 A5 2.09069 0.00002 0.00000 0.00053 0.00047 2.09116 A6 2.09676 -0.00003 0.00000 0.00049 0.00045 2.09721 A7 1.70758 0.00006 0.00000 -0.00215 -0.00202 1.70556 A8 2.10394 -0.00002 0.00000 0.00027 0.00024 2.10418 A9 2.07730 0.00002 0.00000 -0.00021 -0.00031 2.07699 A10 1.63912 -0.00007 0.00000 0.00295 0.00279 1.64191 A11 1.73460 0.00000 0.00000 0.00161 0.00164 1.73624 A12 2.02421 0.00000 0.00000 -0.00102 -0.00088 2.02333 A13 1.86748 0.00000 0.00000 0.00101 0.00103 1.86851 A14 1.80919 0.00017 0.00000 -0.00682 -0.00628 1.80291 A15 1.54696 -0.00014 0.00000 0.00024 0.00013 1.54709 A16 1.90702 -0.00006 0.00000 -0.00103 -0.00191 1.90511 A17 2.21761 0.00008 0.00000 0.00021 0.00045 2.21806 A18 2.01751 -0.00004 0.00000 0.00375 0.00422 2.02173 A19 1.90695 -0.00005 0.00000 -0.00043 -0.00134 1.90560 A20 1.86776 0.00000 0.00000 -0.00081 -0.00079 1.86697 A21 2.21742 0.00009 0.00000 0.00150 0.00174 2.21916 A22 1.80916 0.00017 0.00000 -0.00696 -0.00643 1.80273 A23 2.01742 -0.00004 0.00000 0.00443 0.00490 2.02231 A24 1.54731 -0.00014 0.00000 -0.00218 -0.00229 1.54502 A25 1.86561 0.00010 0.00000 0.00172 -0.00172 1.86389 A26 1.86562 0.00010 0.00000 0.00163 -0.00187 1.86375 A27 1.70784 0.00006 0.00000 -0.00383 -0.00371 1.70413 A28 2.07727 0.00002 0.00000 0.00003 -0.00008 2.07719 A29 2.10382 -0.00002 0.00000 0.00111 0.00107 2.10490 A30 1.73452 0.00000 0.00000 0.00178 0.00181 1.73633 A31 1.63936 -0.00007 0.00000 0.00143 0.00126 1.64062 A32 2.02419 0.00000 0.00000 -0.00081 -0.00066 2.02352 A33 1.88583 -0.00003 0.00000 0.00016 0.00018 1.88600 A34 1.92355 0.00002 0.00000 -0.00023 -0.00022 1.92333 A35 1.96897 0.00002 0.00000 0.00002 -0.00003 1.96895 A36 1.83821 0.00001 0.00000 -0.00020 -0.00021 1.83800 A37 1.90481 0.00000 0.00000 0.00025 0.00024 1.90505 A38 1.93702 -0.00001 0.00000 0.00000 0.00004 1.93706 A39 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96893 A40 1.88586 -0.00002 0.00000 -0.00009 -0.00007 1.88578 A41 1.92354 0.00002 0.00000 -0.00019 -0.00017 1.92337 A42 1.90480 0.00000 0.00000 0.00037 0.00036 1.90516 A43 1.93703 -0.00001 0.00000 -0.00012 -0.00007 1.93696 A44 1.83818 0.00001 0.00000 0.00003 0.00003 1.83820 A45 1.87945 -0.00010 0.00000 0.00052 -0.00221 1.87724 A46 1.91524 0.00006 0.00000 -0.00176 -0.00105 1.91419 A47 1.91552 -0.00001 0.00000 0.00209 0.00274 1.91825 A48 1.91530 0.00006 0.00000 -0.00224 -0.00152 1.91378 A49 1.91552 -0.00001 0.00000 0.00207 0.00271 1.91824 A50 1.92233 0.00000 0.00000 -0.00066 -0.00070 1.92163 D1 -2.89501 0.00002 0.00000 -0.00294 -0.00289 -2.89790 D2 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D3 -0.00006 0.00000 0.00000 0.00061 0.00061 0.00055 D4 2.89497 -0.00002 0.00000 0.00351 0.00346 2.89843 D5 -1.14732 0.00004 0.00000 -0.00168 -0.00153 -1.14885 D6 -2.98596 0.00000 0.00000 -0.00144 -0.00138 -2.98734 D7 0.58586 0.00000 0.00000 -0.00210 -0.00209 0.58377 D8 1.74674 0.00003 0.00000 0.00190 0.00199 1.74874 D9 -0.09190 -0.00001 0.00000 0.00214 0.00215 -0.08975 D10 -2.80327 -0.00002 0.00000 0.00148 0.00144 -2.80183 D11 1.14720 -0.00004 0.00000 0.00215 0.00201 1.14921 D12 -0.58556 0.00000 0.00000 -0.00008 -0.00010 -0.58566 D13 2.98579 0.00000 0.00000 0.00267 0.00261 2.98840 D14 -1.74696 -0.00003 0.00000 -0.00077 -0.00086 -1.74781 D15 2.80347 0.00002 0.00000 -0.00300 -0.00296 2.80051 D16 0.09164 0.00001 0.00000 -0.00024 -0.00025 0.09139 D17 -0.99288 0.00003 0.00000 -0.00063 -0.00047 -0.99335 D18 1.02167 0.00005 0.00000 -0.00446 -0.00504 1.01663 D19 3.04685 -0.00001 0.00000 -0.00116 -0.00122 3.04563 D20 1.12905 0.00001 0.00000 -0.00010 0.00000 1.12905 D21 -3.13958 0.00003 0.00000 -0.00393 -0.00456 3.13904 D22 -1.11440 -0.00003 0.00000 -0.00063 -0.00075 -1.11515 D23 -3.10947 0.00000 0.00000 -0.00024 -0.00001 -3.10948 D24 -1.09492 0.00002 0.00000 -0.00407 -0.00458 -1.09949 D25 0.93026 -0.00004 0.00000 -0.00077 -0.00076 0.92950 D26 0.55457 0.00000 0.00000 0.00127 0.00124 0.55580 D27 -1.55276 0.00001 0.00000 0.00086 0.00086 -1.55190 D28 2.73047 0.00001 0.00000 0.00097 0.00097 2.73144 D29 -1.21666 -0.00003 0.00000 0.00192 0.00185 -1.21480 D30 2.95920 -0.00001 0.00000 0.00151 0.00148 2.96068 D31 0.95925 -0.00002 0.00000 0.00162 0.00159 0.96083 D32 -3.00432 0.00001 0.00000 -0.00123 -0.00127 -3.00559 D33 1.17153 0.00002 0.00000 -0.00164 -0.00164 1.16989 D34 -0.82842 0.00002 0.00000 -0.00153 -0.00154 -0.82996 D35 1.94835 0.00017 0.00000 -0.00970 -0.00948 1.93888 D36 0.00018 0.00000 0.00000 -0.00103 -0.00103 -0.00085 D37 -1.77221 0.00015 0.00000 0.00187 0.00188 -1.77033 D38 0.00025 0.00000 0.00000 -0.00183 -0.00183 -0.00159 D39 -1.94793 -0.00018 0.00000 0.00684 0.00662 -1.94131 D40 2.56287 -0.00003 0.00000 0.00973 0.00953 2.57239 D41 -2.56305 0.00003 0.00000 -0.00844 -0.00824 -2.57129 D42 1.77196 -0.00014 0.00000 0.00023 0.00021 1.77218 D43 -0.00043 0.00000 0.00000 0.00313 0.00312 0.00269 D44 -1.97737 -0.00013 0.00000 -0.08250 -0.08234 -2.05971 D45 0.00892 -0.00006 0.00000 -0.08512 -0.08501 -0.07609 D46 2.64570 -0.00005 0.00000 -0.08043 -0.08052 2.56518 D47 -0.00931 0.00007 0.00000 0.08801 0.08790 0.07858 D48 1.97724 0.00013 0.00000 0.08349 0.08332 2.06056 D49 -2.64546 0.00005 0.00000 0.07876 0.07884 -2.56662 D50 0.99258 -0.00003 0.00000 0.00238 0.00222 0.99480 D51 3.10918 0.00000 0.00000 0.00181 0.00158 3.11076 D52 -1.12933 -0.00001 0.00000 0.00159 0.00148 -1.12785 D53 -1.02199 -0.00005 0.00000 0.00637 0.00695 -1.01504 D54 1.09461 -0.00002 0.00000 0.00580 0.00632 1.10093 D55 3.13929 -0.00003 0.00000 0.00557 0.00621 -3.13768 D56 -3.04716 0.00001 0.00000 0.00300 0.00306 -3.04410 D57 -0.93056 0.00004 0.00000 0.00243 0.00242 -0.92814 D58 1.11412 0.00003 0.00000 0.00220 0.00232 1.11644 D59 -0.01452 0.00010 0.00000 0.13796 0.13786 0.12335 D60 2.06950 0.00016 0.00000 0.13457 0.13414 2.20364 D61 -2.09896 0.00019 0.00000 0.13396 0.13435 -1.96461 D62 0.01466 -0.00011 0.00000 -0.13904 -0.13895 -0.12429 D63 -2.06931 -0.00016 0.00000 -0.13596 -0.13553 -2.20484 D64 2.09910 -0.00019 0.00000 -0.13503 -0.13542 1.96368 D65 1.55210 -0.00001 0.00000 0.00347 0.00347 1.55557 D66 -2.73111 -0.00001 0.00000 0.00320 0.00320 -2.72791 D67 -0.55522 0.00000 0.00000 0.00303 0.00306 -0.55216 D68 -2.95943 0.00001 0.00000 0.00006 0.00008 -2.95935 D69 -0.95945 0.00002 0.00000 -0.00022 -0.00018 -0.95963 D70 1.21643 0.00003 0.00000 -0.00038 -0.00032 1.21611 D71 -1.17174 -0.00002 0.00000 0.00266 0.00266 -1.16909 D72 0.82824 -0.00002 0.00000 0.00238 0.00239 0.83063 D73 3.00412 -0.00001 0.00000 0.00221 0.00225 3.00637 D74 0.00039 0.00000 0.00000 -0.00251 -0.00251 -0.00212 D75 2.09687 -0.00002 0.00000 -0.00236 -0.00238 2.09449 D76 -2.16813 -0.00003 0.00000 -0.00217 -0.00218 -2.17031 D77 -2.09606 0.00002 0.00000 -0.00290 -0.00288 -2.09894 D78 0.00042 0.00000 0.00000 -0.00276 -0.00276 -0.00233 D79 2.01861 0.00000 0.00000 -0.00256 -0.00255 2.01606 D80 2.16890 0.00003 0.00000 -0.00280 -0.00279 2.16611 D81 -2.01781 0.00000 0.00000 -0.00266 -0.00266 -2.02047 D82 0.00038 0.00000 0.00000 -0.00246 -0.00246 -0.00208 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.302005 0.001800 NO RMS Displacement 0.039470 0.001200 NO Predicted change in Energy=-9.050062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758691 -0.705460 1.525086 2 6 0 0.758115 0.705836 1.524354 3 6 0 1.093408 1.365847 0.355788 4 6 0 -0.711757 0.690803 -0.910158 5 6 0 -0.713196 -0.691499 -0.909577 6 1 0 0.286363 1.246660 2.341130 7 1 0 0.287358 -1.245736 2.342485 8 8 0 -1.802688 1.148246 -0.180780 9 8 0 -1.803405 -1.146573 -0.178429 10 6 0 1.095045 -1.366792 0.357796 11 1 0 0.958865 -2.445827 0.304067 12 6 0 2.116626 -0.779590 -0.594310 13 1 0 3.109787 -1.140219 -0.293054 14 1 0 1.960431 -1.172889 -1.607883 15 6 0 2.116891 0.778321 -0.594268 16 6 0 -2.554408 0.001594 0.196910 17 1 0 -2.708724 0.002523 1.281698 18 1 0 -3.526514 0.001389 -0.324281 19 1 0 -0.368540 -1.345041 -1.698780 20 1 0 -0.367561 1.342053 -1.701547 21 1 0 3.109406 1.138697 -0.290694 22 1 0 1.962934 1.171624 -1.608165 23 1 0 0.957298 2.444857 0.301164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411297 0.000000 3 C 2.402000 1.383322 0.000000 4 C 3.168940 2.843870 2.305846 0.000000 5 C 2.845036 3.168804 3.016229 1.382303 0.000000 6 H 2.167901 1.087273 2.146418 3.446171 3.914419 7 H 1.087288 2.167852 3.378911 3.915111 3.447346 8 O 3.592613 3.108202 2.953410 1.389740 2.258938 9 O 3.108196 3.590582 3.871585 2.258998 1.389325 10 C 1.383134 2.402117 2.732640 3.017604 2.309110 11 H 2.135377 3.385614 3.814399 3.755498 2.710422 12 C 2.518198 2.922462 2.559797 3.203368 2.848692 13 H 3.003714 3.498750 3.281334 4.282250 3.898288 14 H 3.387943 3.845267 3.324592 3.331780 2.804933 15 C 2.921980 2.517952 1.515028 2.847577 3.204556 16 C 3.638764 3.637427 3.897819 2.257426 2.257156 17 H 3.547316 3.545773 4.143932 3.043984 3.043926 18 H 4.720464 4.719295 4.864968 2.956586 2.955914 19 H 3.474626 3.982969 3.702358 2.210064 1.081086 20 H 3.983957 3.475393 2.523415 1.081155 2.209528 21 H 3.496259 3.001722 2.129269 3.896875 4.283097 22 H 3.845894 3.388395 2.156597 2.805776 3.334805 23 H 3.385547 2.135430 1.088932 2.707351 3.754087 6 7 8 9 10 6 H 0.000000 7 H 2.492396 0.000000 8 O 3.276256 4.057870 0.000000 9 O 4.054981 3.276604 2.294821 0.000000 10 C 3.379010 2.146160 3.874576 2.955850 0.000000 11 H 4.270403 2.458920 4.558357 3.090469 1.088921 12 C 4.009035 3.491172 4.387321 3.959076 1.514906 13 H 4.539586 3.863069 5.420526 4.914534 2.129349 14 H 4.924573 4.290674 4.646005 4.026226 2.156475 15 C 3.490950 4.008555 3.958651 4.387124 2.559708 16 C 3.770657 3.772924 1.422162 1.422383 3.900881 17 H 3.411865 3.414664 2.066984 2.066881 4.146960 18 H 4.815927 4.817944 2.075439 2.075619 4.867850 19 H 4.844243 4.095350 3.252320 2.099927 2.524294 20 H 4.096335 4.845592 2.099973 3.251891 3.703775 21 H 3.861052 4.536860 4.913333 5.419481 3.279582 22 H 4.291090 4.925324 4.027144 4.647956 3.325927 23 H 2.459125 4.270396 3.087230 4.555201 3.814557 11 12 13 14 15 11 H 0.000000 12 C 2.218973 0.000000 13 H 2.586046 1.098716 0.000000 14 H 2.505805 1.098367 1.746672 0.000000 15 C 3.541633 1.557911 2.181140 2.204340 0.000000 16 C 4.283041 4.801546 5.798872 5.002046 4.801073 17 H 4.516790 5.235945 6.135208 5.615361 5.235233 18 H 5.148040 5.703322 6.733851 5.756139 5.703028 19 H 2.642940 2.777704 3.757230 2.337093 3.450504 20 H 4.486639 3.449424 4.498608 3.428302 2.777833 21 H 4.222248 2.181196 2.278917 2.898026 1.098688 22 H 4.213163 2.204259 2.896447 2.344514 1.098352 23 H 4.890685 3.541606 4.223633 4.211748 2.218962 16 17 18 19 20 16 C 0.000000 17 H 1.095709 0.000000 18 H 1.103009 1.802206 0.000000 19 H 3.191408 4.021895 3.697962 0.000000 20 H 3.191124 4.021833 3.697733 2.687095 0.000000 21 H 5.797375 6.133021 6.732758 4.499752 3.757813 22 H 5.003364 5.616271 5.757765 3.431848 2.338584 23 H 4.279308 4.512888 5.144539 4.485638 2.642400 21 22 23 21 H 0.000000 22 H 1.746772 0.000000 23 H 2.586102 2.505587 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 -0.811523 0.707285 1.469859 2 6 0 -0.809986 -0.704010 1.471349 3 6 0 -1.097976 -1.366050 0.291372 4 6 0 0.755789 -0.691639 -0.902633 5 6 0 0.756290 0.690663 -0.904149 6 1 0 -0.370823 -1.243242 2.307129 7 1 0 -0.373518 1.249151 2.304561 8 8 0 1.817069 -1.147178 -0.129622 9 8 0 1.816175 1.147642 -0.130818 10 6 0 -1.101498 1.366587 0.289057 11 1 0 -0.963997 2.445637 0.239121 12 6 0 -2.083911 0.777192 -0.702113 13 1 0 -3.088534 1.137564 -0.441262 14 1 0 -1.887682 1.169053 -1.709262 15 6 0 -2.083147 -0.780717 -0.699655 16 6 0 2.552372 0.000594 0.275957 17 1 0 2.663307 0.001436 1.366036 18 1 0 3.544488 0.000703 -0.206054 19 1 0 0.442948 1.342748 -1.707485 20 1 0 0.443855 -1.344347 -1.706104 21 1 0 -3.086741 -1.141345 -0.435339 22 1 0 -1.888622 -1.175459 -1.705993 23 1 0 -0.959083 -2.445043 0.243899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400333 0.9974972 0.9283915 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5658421274 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000636 0.000515 -0.000245 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490425424 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112251 -0.000178223 -0.000106879 2 6 0.000103331 0.000197552 -0.000169769 3 6 0.000048748 0.000040149 0.000176610 4 6 0.000040341 0.000043816 -0.000629805 5 6 0.000208174 -0.000041711 -0.000552750 6 1 -0.000138098 -0.000004880 -0.000062700 7 1 -0.000130997 0.000003880 -0.000061196 8 8 -0.000125487 0.000484517 0.000791943 9 8 -0.000246696 -0.000458628 0.000789045 10 6 -0.000009054 -0.000061939 0.000107187 11 1 -0.000024341 0.000009972 -0.000005035 12 6 -0.000181967 0.000075615 -0.000064377 13 1 -0.000008703 -0.000024126 0.000031910 14 1 -0.000009040 0.000021499 0.000006414 15 6 -0.000232533 -0.000069378 -0.000068870 16 6 -0.000051700 -0.000030995 0.000166473 17 1 0.000089448 0.000004674 -0.000217243 18 1 0.000224115 -0.000005967 -0.000314830 19 1 0.000182519 0.000021292 0.000069388 20 1 0.000207254 -0.000013814 0.000094262 21 1 -0.000003115 0.000023729 0.000034668 22 1 -0.000006899 -0.000021526 0.000005291 23 1 -0.000047552 -0.000015511 -0.000019739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791943 RMS 0.000215099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477150 RMS 0.000107432 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07199 0.07202 0.07503 Eigenvalues --- 0.07547 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09507 0.10038 0.10655 0.10965 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18989 Eigenvalues --- 0.23390 0.25510 0.25890 0.25956 0.28655 Eigenvalues --- 0.29607 0.29902 0.30413 0.31510 0.31904 Eigenvalues --- 0.32030 0.32719 0.33947 0.35268 0.35273 Eigenvalues --- 0.35973 0.36063 0.37397 0.38792 0.39098 Eigenvalues --- 0.41532 0.41663 0.43837 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D40 D46 1 -0.56172 -0.56169 0.17483 -0.17479 -0.15247 D49 R9 D7 D12 D26 1 0.15229 0.12434 0.11766 -0.11765 0.11195 RFO step: Lambda0=5.096322753D-09 Lambda=-4.55757148D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05918645 RMS(Int)= 0.03311164 Iteration 2 RMS(Cart)= 0.04489887 RMS(Int)= 0.00464801 Iteration 3 RMS(Cart)= 0.00280038 RMS(Int)= 0.00392426 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00392426 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00392426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66696 0.00020 0.00000 -0.00037 -0.00134 2.66563 R2 2.05468 0.00001 0.00000 -0.00097 -0.00097 2.05370 R3 2.61374 -0.00013 0.00000 0.00046 -0.00001 2.61374 R4 2.61410 -0.00018 0.00000 -0.00287 -0.00332 2.61078 R5 2.05465 0.00001 0.00000 -0.00072 -0.00072 2.05393 R6 4.35742 -0.00028 0.00000 0.00686 0.00643 4.36385 R7 2.86299 -0.00011 0.00000 -0.00190 -0.00102 2.86197 R8 2.05778 -0.00001 0.00000 0.00003 0.00003 2.05782 R9 2.61217 0.00021 0.00000 0.00174 0.00122 2.61340 R10 2.62623 0.00041 0.00000 0.00355 0.00353 2.62975 R11 2.04309 -0.00001 0.00000 0.00069 0.00069 2.04378 R12 2.62544 0.00048 0.00000 0.01088 0.01142 2.63687 R13 4.36359 -0.00028 0.00000 -0.04794 -0.04830 4.31529 R14 2.04296 -0.00001 0.00000 0.00191 0.00191 2.04486 R15 2.68750 0.00009 0.00000 -0.00295 -0.00384 2.68365 R16 2.68791 0.00005 0.00000 -0.00709 -0.00752 2.68040 R17 2.05776 -0.00001 0.00000 0.00024 0.00024 2.05800 R18 2.86276 -0.00009 0.00000 0.00029 0.00119 2.86395 R19 2.07627 0.00001 0.00000 -0.00013 -0.00013 2.07614 R20 2.07561 -0.00001 0.00000 0.00007 0.00007 2.07568 R21 2.94403 0.00002 0.00000 -0.00048 0.00183 2.94586 R22 2.07622 0.00001 0.00000 0.00038 0.00038 2.07660 R23 2.07558 -0.00001 0.00000 0.00029 0.00029 2.07588 R24 2.07059 -0.00023 0.00000 -0.00725 -0.00725 2.06334 R25 2.08439 -0.00005 0.00000 0.00949 0.00949 2.09387 A1 2.09107 0.00001 0.00000 -0.00008 -0.00050 2.09057 A2 2.06895 0.00001 0.00000 -0.00182 -0.00120 2.06774 A3 2.09704 -0.00003 0.00000 0.00059 0.00030 2.09734 A4 2.06856 0.00002 0.00000 0.00164 0.00228 2.07084 A5 2.09116 0.00000 0.00000 -0.00099 -0.00141 2.08975 A6 2.09721 -0.00004 0.00000 -0.00076 -0.00106 2.09615 A7 1.70556 -0.00004 0.00000 -0.01770 -0.01687 1.68868 A8 2.10418 0.00000 0.00000 0.00620 0.00578 2.10996 A9 2.07699 0.00001 0.00000 0.00019 -0.00061 2.07638 A10 1.64191 -0.00005 0.00000 0.00086 -0.00039 1.64152 A11 1.73624 -0.00001 0.00000 0.00048 0.00079 1.73703 A12 2.02333 0.00003 0.00000 0.00074 0.00185 2.02518 A13 1.86851 0.00001 0.00000 -0.00607 -0.00573 1.86279 A14 1.80291 -0.00020 0.00000 -0.03209 -0.02772 1.77519 A15 1.54709 -0.00002 0.00000 -0.01131 -0.01170 1.53538 A16 1.90511 0.00006 0.00000 -0.00291 -0.01036 1.89475 A17 2.21806 -0.00001 0.00000 0.00893 0.01017 2.22823 A18 2.02173 0.00005 0.00000 0.02124 0.02463 2.04636 A19 1.90560 0.00005 0.00000 -0.00783 -0.01466 1.89094 A20 1.86697 0.00001 0.00000 0.00807 0.00826 1.87523 A21 2.21916 -0.00002 0.00000 -0.00125 0.00017 2.21933 A22 1.80273 -0.00018 0.00000 -0.02925 -0.02462 1.77811 A23 2.02231 0.00006 0.00000 0.01574 0.01942 2.04174 A24 1.54502 -0.00001 0.00000 0.00740 0.00687 1.55189 A25 1.86389 -0.00027 0.00000 -0.01966 -0.04647 1.81742 A26 1.86375 -0.00027 0.00000 -0.01834 -0.04399 1.81976 A27 1.70413 -0.00004 0.00000 -0.00521 -0.00439 1.69974 A28 2.07719 0.00001 0.00000 -0.00176 -0.00246 2.07474 A29 2.10490 -0.00001 0.00000 0.00016 -0.00022 2.10468 A30 1.73633 0.00000 0.00000 0.00101 0.00128 1.73761 A31 1.64062 -0.00005 0.00000 0.01148 0.01024 1.65086 A32 2.02352 0.00004 0.00000 -0.00128 -0.00018 2.02334 A33 1.88600 -0.00004 0.00000 -0.00012 -0.00003 1.88597 A34 1.92333 0.00000 0.00000 -0.00110 -0.00100 1.92233 A35 1.96895 0.00003 0.00000 -0.00023 -0.00053 1.96842 A36 1.83800 0.00001 0.00000 0.00084 0.00080 1.83880 A37 1.90505 0.00000 0.00000 0.00134 0.00125 1.90631 A38 1.93706 -0.00001 0.00000 -0.00061 -0.00035 1.93670 A39 1.96893 0.00004 0.00000 -0.00007 -0.00041 1.96852 A40 1.88578 -0.00004 0.00000 0.00157 0.00168 1.88746 A41 1.92337 0.00000 0.00000 -0.00114 -0.00104 1.92232 A42 1.90516 -0.00001 0.00000 0.00028 0.00021 1.90537 A43 1.93696 -0.00001 0.00000 0.00023 0.00050 1.93746 A44 1.83820 0.00002 0.00000 -0.00086 -0.00091 1.83729 A45 1.87724 0.00041 0.00000 -0.00762 -0.02934 1.84790 A46 1.91419 -0.00014 0.00000 -0.00801 -0.00191 1.91229 A47 1.91825 -0.00018 0.00000 0.00555 0.01013 1.92839 A48 1.91378 -0.00014 0.00000 -0.00395 0.00213 1.91591 A49 1.91824 -0.00018 0.00000 0.00562 0.01017 1.92840 A50 1.92163 0.00023 0.00000 0.00799 0.00768 1.92931 D1 -2.89790 0.00005 0.00000 0.00017 0.00055 -2.89735 D2 -0.00001 0.00000 0.00000 -0.00045 -0.00045 -0.00047 D3 0.00055 -0.00001 0.00000 -0.00574 -0.00574 -0.00519 D4 2.89843 -0.00005 0.00000 -0.00636 -0.00674 2.89169 D5 -1.14885 0.00000 0.00000 -0.00739 -0.00628 -1.15513 D6 -2.98734 0.00001 0.00000 -0.00488 -0.00441 -2.99175 D7 0.58377 -0.00009 0.00000 0.00302 0.00307 0.58684 D8 1.74874 -0.00005 0.00000 -0.01342 -0.01271 1.73603 D9 -0.08975 -0.00003 0.00000 -0.01091 -0.01084 -0.10059 D10 -2.80183 -0.00013 0.00000 -0.00302 -0.00336 -2.80519 D11 1.14921 0.00001 0.00000 0.00532 0.00414 1.15334 D12 -0.58566 0.00010 0.00000 0.01383 0.01381 -0.57185 D13 2.98840 -0.00002 0.00000 -0.00489 -0.00537 2.98304 D14 -1.74781 0.00005 0.00000 0.00597 0.00519 -1.74262 D15 2.80051 0.00014 0.00000 0.01448 0.01486 2.81537 D16 0.09139 0.00002 0.00000 -0.00424 -0.00431 0.08707 D17 -0.99335 0.00000 0.00000 -0.01059 -0.00939 -1.00274 D18 1.01663 -0.00002 0.00000 -0.03076 -0.03514 0.98149 D19 3.04563 0.00002 0.00000 -0.01460 -0.01476 3.03087 D20 1.12905 -0.00002 0.00000 -0.00704 -0.00630 1.12276 D21 3.13904 -0.00003 0.00000 -0.02721 -0.03205 3.10699 D22 -1.11515 0.00000 0.00000 -0.01104 -0.01167 -1.12682 D23 -3.10948 0.00001 0.00000 -0.00600 -0.00436 -3.11384 D24 -1.09949 -0.00001 0.00000 -0.02617 -0.03011 -1.12961 D25 0.92950 0.00002 0.00000 -0.01000 -0.00973 0.91977 D26 0.55580 -0.00008 0.00000 -0.01955 -0.01981 0.53600 D27 -1.55190 -0.00007 0.00000 -0.02093 -0.02096 -1.57286 D28 2.73144 -0.00007 0.00000 -0.02018 -0.02026 2.71118 D29 -1.21480 -0.00001 0.00000 -0.00044 -0.00076 -1.21557 D30 2.96068 0.00000 0.00000 -0.00182 -0.00192 2.95876 D31 0.96083 0.00001 0.00000 -0.00107 -0.00122 0.95962 D32 -3.00559 0.00002 0.00000 -0.00156 -0.00179 -3.00738 D33 1.16989 0.00003 0.00000 -0.00294 -0.00294 1.16695 D34 -0.82996 0.00004 0.00000 -0.00219 -0.00224 -0.83219 D35 1.93888 -0.00018 0.00000 -0.02685 -0.02447 1.91441 D36 -0.00085 0.00000 0.00000 0.00659 0.00659 0.00575 D37 -1.77033 0.00001 0.00000 -0.00946 -0.00964 -1.77997 D38 -0.00159 0.00002 0.00000 0.01457 0.01471 0.01313 D39 -1.94131 0.00020 0.00000 0.04801 0.04577 -1.89554 D40 2.57239 0.00021 0.00000 0.03196 0.02954 2.60193 D41 -2.57129 -0.00021 0.00000 -0.04287 -0.04027 -2.61156 D42 1.77218 -0.00003 0.00000 -0.00944 -0.00921 1.76296 D43 0.00269 -0.00002 0.00000 -0.02549 -0.02544 -0.02275 D44 -2.05971 -0.00002 0.00000 -0.22478 -0.22115 -2.28086 D45 -0.07609 -0.00008 0.00000 -0.24836 -0.24448 -0.32057 D46 2.56518 0.00009 0.00000 -0.20150 -0.19978 2.36540 D47 0.07858 0.00006 0.00000 0.22543 0.22186 0.30045 D48 2.06056 0.00000 0.00000 0.21727 0.21397 2.27453 D49 -2.56662 -0.00009 0.00000 0.21530 0.21428 -2.35234 D50 0.99480 -0.00001 0.00000 -0.00072 -0.00195 0.99285 D51 3.11076 0.00000 0.00000 -0.00374 -0.00540 3.10536 D52 -1.12785 0.00002 0.00000 -0.00233 -0.00304 -1.13089 D53 -1.01504 0.00002 0.00000 0.01790 0.02210 -0.99294 D54 1.10093 0.00002 0.00000 0.01488 0.01865 1.11958 D55 -3.13768 0.00005 0.00000 0.01629 0.02101 -3.11667 D56 -3.04410 -0.00002 0.00000 0.00238 0.00264 -3.04146 D57 -0.92814 -0.00002 0.00000 -0.00064 -0.00081 -0.92894 D58 1.11644 0.00000 0.00000 0.00078 0.00155 1.11799 D59 0.12335 0.00015 0.00000 0.38436 0.38213 0.50548 D60 2.20364 0.00014 0.00000 0.37064 0.36688 2.57052 D61 -1.96461 0.00022 0.00000 0.37896 0.38173 -1.58288 D62 -0.12429 -0.00014 0.00000 -0.37573 -0.37358 -0.49787 D63 -2.20484 -0.00013 0.00000 -0.35942 -0.35565 -2.56049 D64 1.96368 -0.00021 0.00000 -0.37037 -0.37320 1.59048 D65 1.55557 0.00007 0.00000 -0.00797 -0.00797 1.54759 D66 -2.72791 0.00007 0.00000 -0.00761 -0.00757 -2.73548 D67 -0.55216 0.00008 0.00000 -0.00942 -0.00919 -0.56135 D68 -2.95935 -0.00001 0.00000 -0.00698 -0.00686 -2.96620 D69 -0.95963 -0.00001 0.00000 -0.00663 -0.00646 -0.96609 D70 1.21611 0.00000 0.00000 -0.00844 -0.00808 1.20803 D71 -1.16909 -0.00002 0.00000 -0.00018 -0.00017 -1.16925 D72 0.83063 -0.00003 0.00000 0.00018 0.00023 0.83086 D73 3.00637 -0.00001 0.00000 -0.00163 -0.00138 3.00499 D74 -0.00212 0.00000 0.00000 0.01647 0.01645 0.01434 D75 2.09449 -0.00003 0.00000 0.01860 0.01845 2.11294 D76 -2.17031 -0.00002 0.00000 0.01785 0.01776 -2.15255 D77 -2.09894 0.00003 0.00000 0.01584 0.01597 -2.08297 D78 -0.00233 0.00000 0.00000 0.01798 0.01797 0.01564 D79 2.01606 0.00001 0.00000 0.01723 0.01728 2.03333 D80 2.16611 0.00002 0.00000 0.01438 0.01446 2.18057 D81 -2.02047 -0.00001 0.00000 0.01651 0.01646 -2.00401 D82 -0.00208 0.00000 0.00000 0.01576 0.01577 0.01369 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.688445 0.001800 NO RMS Displacement 0.101165 0.001200 NO Predicted change in Energy=-4.894003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820357 -0.702271 1.539548 2 6 0 0.826424 0.708305 1.539186 3 6 0 1.131769 1.369108 0.364953 4 6 0 -0.730462 0.691117 -0.820395 5 6 0 -0.721582 -0.691804 -0.818898 6 1 0 0.378860 1.249518 2.368708 7 1 0 0.368798 -1.239902 2.369079 8 8 0 -1.763843 1.128347 0.002721 9 8 0 -1.764164 -1.136755 -0.005201 10 6 0 1.114755 -1.363244 0.360781 11 1 0 0.975177 -2.442291 0.313929 12 6 0 2.110120 -0.780489 -0.622328 13 1 0 3.110778 -1.142072 -0.348532 14 1 0 1.923177 -1.176762 -1.629556 15 6 0 2.111334 0.778384 -0.627610 16 6 0 -2.609249 -0.005622 0.129865 17 1 0 -3.073034 -0.006960 1.118343 18 1 0 -3.383433 -0.003023 -0.662830 19 1 0 -0.416092 -1.344333 -1.626246 20 1 0 -0.417445 1.353181 -1.616246 21 1 0 3.117247 1.139307 -0.371808 22 1 0 1.911257 1.168942 -1.634660 23 1 0 0.993675 2.448144 0.315752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410589 0.000000 3 C 2.401512 1.381564 0.000000 4 C 3.148952 2.826979 2.309248 0.000000 5 C 2.817792 3.149157 3.013930 1.382950 0.000000 6 H 2.166080 1.086890 2.143877 3.422394 3.891084 7 H 1.086773 2.166485 3.377215 3.887152 3.413582 8 O 3.520097 3.040828 2.928096 1.391606 2.252624 9 O 3.042166 3.535608 3.847440 2.252598 1.395371 10 C 1.383130 2.400643 2.732408 3.003398 2.283552 11 H 2.133959 3.383732 3.814956 3.743546 2.688214 12 C 2.518593 2.921733 2.559816 3.205271 2.839902 13 H 3.000717 3.493659 3.275906 4.282331 3.887284 14 H 3.388889 3.846722 3.329541 3.344475 2.808399 15 C 2.924984 2.520101 1.514491 2.849664 3.197414 16 C 3.772893 3.781498 3.992539 2.217720 2.221325 17 H 3.977357 3.986789 4.487932 3.119881 3.122697 18 H 4.797006 4.803931 4.829714 2.746800 2.753947 19 H 3.458800 3.972043 3.704526 2.211624 1.082095 20 H 3.964350 3.452510 2.515048 1.081521 2.215903 21 H 3.510042 3.014222 2.130199 3.899612 4.276619 22 H 3.842798 3.385608 2.155485 2.805356 3.325610 23 H 3.384203 2.133496 1.088949 2.711203 3.753507 6 7 8 9 10 6 H 0.000000 7 H 2.489440 0.000000 8 O 3.194331 3.969434 0.000000 9 O 3.990275 3.193332 2.265116 0.000000 10 C 3.376364 2.145910 3.823946 2.910913 0.000000 11 H 4.266985 2.457047 4.510935 3.051271 1.089046 12 C 4.008052 3.491673 4.363706 3.939270 1.515538 13 H 4.535027 3.861792 5.388888 4.887020 2.129824 14 H 4.925227 4.290590 4.644564 4.029468 2.156330 15 C 3.493043 4.011241 3.941673 4.367451 2.560596 16 C 3.939110 3.925085 1.420128 1.418406 3.970475 17 H 3.880428 3.864025 2.060950 2.062021 4.466653 18 H 4.991385 4.980118 2.084714 2.083232 4.809540 19 H 4.829044 4.073031 3.253324 2.118531 2.508411 20 H 4.065059 4.819240 2.117639 3.257130 3.692592 21 H 3.875737 4.552699 4.895450 5.398429 3.287768 22 H 4.287387 4.920532 4.023558 4.634662 3.320868 23 H 2.455470 4.267119 3.073070 4.534335 3.813577 11 12 13 14 15 11 H 0.000000 12 C 2.219518 0.000000 13 H 2.586546 1.098646 0.000000 14 H 2.505474 1.098403 1.747175 0.000000 15 C 3.542611 1.558882 2.182871 2.204970 0.000000 16 C 4.338127 4.841349 5.851419 5.001002 4.844826 17 H 4.792278 5.522080 6.455985 5.820783 5.526553 18 H 5.089358 5.548443 6.600833 5.520175 5.550162 19 H 2.627816 2.776242 3.756631 2.345266 3.448345 20 H 4.480020 3.453839 4.503526 3.446636 2.775341 21 H 4.229249 2.182356 2.281507 2.893425 1.098891 22 H 4.208830 2.205594 2.904094 2.345740 1.098507 23 H 4.890471 3.542670 4.220551 4.217599 2.219728 16 17 18 19 20 16 C 0.000000 17 H 1.091872 0.000000 18 H 1.108031 1.808020 0.000000 19 H 3.112237 4.047305 3.395938 0.000000 20 H 3.114363 4.047235 3.397849 2.697533 0.000000 21 H 5.861340 6.469471 6.606698 4.497396 3.753454 22 H 4.992807 5.814200 5.509237 3.425372 2.336051 23 H 4.363094 4.817656 5.111254 4.487949 2.631125 21 22 23 21 H 0.000000 22 H 1.746450 0.000000 23 H 2.587538 2.506475 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 -0.830182 0.693604 1.468164 2 6 0 -0.840904 -0.716902 1.457185 3 6 0 -1.123243 -1.367980 0.271814 4 6 0 0.766152 -0.687736 -0.868397 5 6 0 0.761815 0.695159 -0.856808 6 1 0 -0.412981 -1.265755 2.292034 7 1 0 -0.394697 1.223544 2.311129 8 8 0 1.780236 -1.134593 -0.026661 9 8 0 1.788217 1.130492 -0.017733 10 6 0 -1.097109 1.364253 0.288323 11 1 0 -0.952992 2.443126 0.252488 12 6 0 -2.073136 0.792205 -0.720136 13 1 0 -3.078221 1.155227 -0.465104 14 1 0 -1.863378 1.195233 -1.720165 15 6 0 -2.079390 -0.766573 -0.737033 16 6 0 2.626475 -0.004527 0.126946 17 1 0 3.069008 -0.012073 1.125091 18 1 0 3.417426 -0.003971 -0.649022 19 1 0 0.475826 1.354670 -1.665625 20 1 0 0.468045 -1.342834 -1.675655 21 1 0 -3.091734 -1.125882 -0.505474 22 1 0 -1.859108 -1.150397 -1.742454 23 1 0 -0.987696 -2.447096 0.217554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9699778 0.9968004 0.9246265 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 649.6617991797 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004356 0.000931 0.001734 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489906416 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177033 -0.000214710 0.000075039 2 6 0.000304213 0.000061928 0.000646693 3 6 -0.000307164 0.000331090 -0.000530244 4 6 0.003655953 0.001549732 -0.000275431 5 6 0.001688815 -0.001607566 -0.000800546 6 1 -0.000101853 -0.000004026 -0.000030908 7 1 -0.000172638 0.000015015 -0.000048458 8 8 -0.005511110 0.001866553 -0.001789287 9 8 -0.004008298 -0.002042022 -0.001682975 10 6 0.000192520 -0.000128758 0.000023270 11 1 0.000010122 0.000042231 -0.000148798 12 6 -0.000422586 0.000417612 -0.000007797 13 1 -0.000082062 0.000020192 0.000098385 14 1 -0.000014347 0.000120893 0.000082157 15 6 0.000025551 -0.000482504 0.000002460 16 6 0.001607280 0.000308770 0.003349096 17 1 0.000710469 -0.000149762 0.000689533 18 1 0.002283618 0.000110780 0.000304425 19 1 0.000051983 -0.000068847 0.000046066 20 1 -0.000136870 -0.000018907 -0.000153483 21 1 -0.000132398 -0.000008576 0.000078415 22 1 -0.000042751 -0.000125043 0.000103946 23 1 0.000224519 0.000005925 -0.000031558 ------------------------------------------------------------------- Cartesian Forces: Max 0.005511110 RMS 0.001229176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002830687 RMS 0.000569101 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00022 0.00188 0.00292 0.00412 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02833 0.03217 0.03481 Eigenvalues --- 0.03606 0.04079 0.04362 0.04639 0.05187 Eigenvalues --- 0.05189 0.05472 0.07198 0.07201 0.07502 Eigenvalues --- 0.07547 0.07930 0.08524 0.09186 0.09356 Eigenvalues --- 0.09514 0.09998 0.10656 0.10955 0.11803 Eigenvalues --- 0.11869 0.12543 0.14558 0.18547 0.18958 Eigenvalues --- 0.22667 0.25191 0.25518 0.25887 0.28323 Eigenvalues --- 0.28656 0.29880 0.30408 0.31506 0.31775 Eigenvalues --- 0.31907 0.32732 0.33952 0.35262 0.35270 Eigenvalues --- 0.35971 0.36062 0.36911 0.38789 0.39039 Eigenvalues --- 0.41431 0.41518 0.43834 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D40 D49 1 0.56259 0.56108 -0.17523 0.17463 -0.15591 D46 R9 D12 D7 D67 1 0.15486 -0.12353 0.11779 -0.11774 0.11201 RFO step: Lambda0=1.033198232D-05 Lambda=-1.76741010D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05538847 RMS(Int)= 0.00370923 Iteration 2 RMS(Cart)= 0.00445554 RMS(Int)= 0.00123349 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00123348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66563 0.00053 0.00000 0.00269 0.00234 2.66797 R2 2.05370 0.00003 0.00000 0.00057 0.00057 2.05427 R3 2.61374 0.00025 0.00000 -0.00049 -0.00066 2.61307 R4 2.61078 0.00064 0.00000 0.00224 0.00208 2.61285 R5 2.05393 0.00002 0.00000 0.00036 0.00036 2.05429 R6 4.36385 -0.00020 0.00000 -0.00598 -0.00612 4.35773 R7 2.86197 -0.00012 0.00000 -0.00028 -0.00001 2.86197 R8 2.05782 -0.00002 0.00000 -0.00010 -0.00010 2.05772 R9 2.61340 0.00208 0.00000 0.00148 0.00129 2.61468 R10 2.62975 0.00283 0.00000 0.00459 0.00453 2.63429 R11 2.04378 0.00006 0.00000 -0.00037 -0.00037 2.04340 R12 2.63687 0.00198 0.00000 -0.00253 -0.00234 2.63453 R13 4.31529 -0.00023 0.00000 0.03191 0.03182 4.34710 R14 2.04486 0.00002 0.00000 -0.00124 -0.00124 2.04363 R15 2.68365 -0.00065 0.00000 0.00107 0.00082 2.68447 R16 2.68040 -0.00019 0.00000 0.00470 0.00464 2.68504 R17 2.05800 -0.00004 0.00000 -0.00030 -0.00030 2.05770 R18 2.86395 -0.00028 0.00000 -0.00213 -0.00183 2.86213 R19 2.07614 -0.00006 0.00000 0.00016 0.00016 2.07630 R20 2.07568 -0.00012 0.00000 -0.00032 -0.00032 2.07537 R21 2.94586 -0.00024 0.00000 -0.00345 -0.00270 2.94316 R22 2.07660 -0.00011 0.00000 -0.00031 -0.00031 2.07629 R23 2.07588 -0.00013 0.00000 -0.00035 -0.00035 2.07553 R24 2.06334 0.00032 0.00000 0.00361 0.00361 2.06695 R25 2.09387 -0.00181 0.00000 -0.00762 -0.00762 2.08626 A1 2.09057 -0.00003 0.00000 -0.00037 -0.00050 2.09007 A2 2.06774 0.00008 0.00000 0.00087 0.00107 2.06881 A3 2.09734 -0.00004 0.00000 -0.00043 -0.00052 2.09682 A4 2.07084 -0.00007 0.00000 -0.00164 -0.00143 2.06941 A5 2.08975 0.00004 0.00000 0.00049 0.00034 2.09010 A6 2.09615 0.00001 0.00000 0.00029 0.00019 2.09633 A7 1.68868 0.00018 0.00000 0.00844 0.00871 1.69739 A8 2.10996 -0.00029 0.00000 -0.00281 -0.00292 2.10704 A9 2.07638 0.00013 0.00000 0.00165 0.00138 2.07776 A10 1.64152 -0.00013 0.00000 -0.00019 -0.00061 1.64091 A11 1.73703 0.00001 0.00000 -0.00035 -0.00026 1.73677 A12 2.02518 0.00013 0.00000 -0.00215 -0.00179 2.02339 A13 1.86279 -0.00008 0.00000 0.00424 0.00437 1.86715 A14 1.77519 0.00039 0.00000 0.01212 0.01341 1.78860 A15 1.53538 0.00034 0.00000 0.00877 0.00862 1.54400 A16 1.89475 -0.00021 0.00000 0.00898 0.00660 1.90134 A17 2.22823 -0.00024 0.00000 -0.00668 -0.00626 2.22196 A18 2.04636 0.00014 0.00000 -0.01572 -0.01459 2.03177 A19 1.89094 0.00003 0.00000 0.01269 0.01054 1.90148 A20 1.87523 -0.00016 0.00000 -0.00599 -0.00595 1.86928 A21 2.21933 -0.00020 0.00000 0.00035 0.00085 2.22018 A22 1.77811 0.00012 0.00000 0.00649 0.00798 1.78609 A23 2.04174 0.00003 0.00000 -0.01163 -0.01048 2.03126 A24 1.55189 0.00027 0.00000 -0.00384 -0.00407 1.54783 A25 1.81742 -0.00057 0.00000 0.03932 0.03069 1.84811 A26 1.81976 -0.00051 0.00000 0.03623 0.02813 1.84789 A27 1.69974 0.00021 0.00000 0.00007 0.00035 1.70010 A28 2.07474 0.00012 0.00000 0.00298 0.00274 2.07747 A29 2.10468 -0.00023 0.00000 0.00025 0.00013 2.10481 A30 1.73761 -0.00012 0.00000 -0.00222 -0.00214 1.73547 A31 1.65086 -0.00013 0.00000 -0.00533 -0.00573 1.64513 A32 2.02334 0.00012 0.00000 -0.00014 0.00021 2.02355 A33 1.88597 -0.00017 0.00000 -0.00107 -0.00105 1.88493 A34 1.92233 -0.00005 0.00000 0.00093 0.00095 1.92328 A35 1.96842 0.00031 0.00000 0.00127 0.00118 1.96960 A36 1.83880 0.00009 0.00000 -0.00021 -0.00022 1.83858 A37 1.90631 -0.00010 0.00000 -0.00077 -0.00080 1.90550 A38 1.93670 -0.00011 0.00000 -0.00030 -0.00022 1.93649 A39 1.96852 0.00021 0.00000 0.00108 0.00097 1.96949 A40 1.88746 -0.00013 0.00000 -0.00132 -0.00129 1.88618 A41 1.92232 -0.00004 0.00000 0.00009 0.00012 1.92244 A42 1.90537 -0.00005 0.00000 0.00022 0.00019 1.90556 A43 1.93746 -0.00008 0.00000 -0.00080 -0.00071 1.93674 A44 1.83729 0.00008 0.00000 0.00069 0.00068 1.83797 A45 1.84790 0.00238 0.00000 0.03181 0.02509 1.87299 A46 1.91229 -0.00004 0.00000 0.00104 0.00267 1.91495 A47 1.92839 -0.00172 0.00000 -0.01606 -0.01439 1.91399 A48 1.91591 -0.00020 0.00000 -0.00321 -0.00161 1.91430 A49 1.92840 -0.00161 0.00000 -0.01548 -0.01383 1.91457 A50 1.92931 0.00121 0.00000 0.00295 0.00279 1.93210 D1 -2.89735 0.00004 0.00000 0.00520 0.00532 -2.89203 D2 -0.00047 0.00001 0.00000 0.00131 0.00130 0.00084 D3 -0.00519 0.00005 0.00000 0.00546 0.00546 0.00027 D4 2.89169 0.00002 0.00000 0.00157 0.00144 2.89313 D5 -1.15513 -0.00007 0.00000 0.00146 0.00181 -1.15332 D6 -2.99175 -0.00008 0.00000 0.00319 0.00334 -2.98841 D7 0.58684 -0.00014 0.00000 -0.00475 -0.00473 0.58210 D8 1.73603 -0.00006 0.00000 0.00173 0.00195 1.73798 D9 -0.10059 -0.00007 0.00000 0.00346 0.00348 -0.09711 D10 -2.80519 -0.00013 0.00000 -0.00448 -0.00459 -2.80978 D11 1.15334 -0.00004 0.00000 -0.00167 -0.00205 1.15129 D12 -0.57185 0.00006 0.00000 -0.00611 -0.00612 -0.57797 D13 2.98304 0.00011 0.00000 0.00346 0.00331 2.98635 D14 -1.74262 -0.00001 0.00000 0.00221 0.00196 -1.74066 D15 2.81537 0.00009 0.00000 -0.00223 -0.00211 2.81326 D16 0.08707 0.00014 0.00000 0.00734 0.00732 0.09439 D17 -1.00274 0.00008 0.00000 0.00371 0.00410 -0.99864 D18 0.98149 -0.00001 0.00000 0.02022 0.01877 1.00026 D19 3.03087 0.00023 0.00000 0.00684 0.00675 3.03761 D20 1.12276 -0.00021 0.00000 0.00214 0.00239 1.12515 D21 3.10699 -0.00030 0.00000 0.01865 0.01706 3.12405 D22 -1.12682 -0.00006 0.00000 0.00526 0.00504 -1.12178 D23 -3.11384 -0.00011 0.00000 -0.00018 0.00038 -3.11346 D24 -1.12961 -0.00019 0.00000 0.01633 0.01504 -1.11456 D25 0.91977 0.00004 0.00000 0.00295 0.00302 0.92279 D26 0.53600 -0.00001 0.00000 0.00681 0.00672 0.54272 D27 -1.57286 0.00001 0.00000 0.00676 0.00675 -1.56611 D28 2.71118 0.00001 0.00000 0.00662 0.00659 2.71778 D29 -1.21557 -0.00009 0.00000 -0.00252 -0.00263 -1.21820 D30 2.95876 -0.00007 0.00000 -0.00257 -0.00260 2.95616 D31 0.95962 -0.00007 0.00000 -0.00271 -0.00276 0.95686 D32 -3.00738 -0.00005 0.00000 -0.00163 -0.00170 -3.00908 D33 1.16695 -0.00003 0.00000 -0.00168 -0.00167 1.16528 D34 -0.83219 -0.00003 0.00000 -0.00182 -0.00183 -0.83402 D35 1.91441 0.00009 0.00000 0.00748 0.00823 1.92264 D36 0.00575 0.00001 0.00000 -0.00289 -0.00289 0.00286 D37 -1.77997 -0.00013 0.00000 0.00717 0.00718 -1.77279 D38 0.01313 -0.00023 0.00000 -0.01217 -0.01208 0.00105 D39 -1.89554 -0.00031 0.00000 -0.02254 -0.02319 -1.91873 D40 2.60193 -0.00046 0.00000 -0.01248 -0.01313 2.58881 D41 -2.61156 0.00038 0.00000 0.01981 0.02059 -2.59097 D42 1.76296 0.00029 0.00000 0.00944 0.00947 1.77243 D43 -0.02275 0.00015 0.00000 0.01950 0.01953 -0.00322 D44 -2.28086 0.00151 0.00000 0.12098 0.12191 -2.15895 D45 -0.32057 0.00153 0.00000 0.13439 0.13540 -0.18517 D46 2.36540 0.00088 0.00000 0.10827 0.10867 2.47408 D47 0.30045 -0.00121 0.00000 -0.11615 -0.11699 0.18346 D48 2.27453 -0.00132 0.00000 -0.11523 -0.11602 2.15851 D49 -2.35234 -0.00093 0.00000 -0.11917 -0.11922 -2.47156 D50 0.99285 -0.00003 0.00000 0.00142 0.00103 0.99388 D51 3.10536 0.00012 0.00000 0.00399 0.00345 3.10881 D52 -1.13089 0.00019 0.00000 0.00222 0.00198 -1.12891 D53 -0.99294 -0.00006 0.00000 -0.01330 -0.01195 -1.00488 D54 1.11958 0.00009 0.00000 -0.01073 -0.00953 1.11005 D55 -3.11667 0.00016 0.00000 -0.01250 -0.01099 -3.12767 D56 -3.04146 -0.00017 0.00000 -0.00107 -0.00094 -3.04240 D57 -0.92894 -0.00002 0.00000 0.00150 0.00147 -0.92747 D58 1.11799 0.00005 0.00000 -0.00027 0.00001 1.11800 D59 0.50548 -0.00156 0.00000 -0.20797 -0.20830 0.29718 D60 2.57052 -0.00048 0.00000 -0.19349 -0.19448 2.37604 D61 -1.58288 -0.00011 0.00000 -0.19960 -0.19858 -1.78146 D62 -0.49787 0.00137 0.00000 0.20106 0.20134 -0.29652 D63 -2.56049 0.00018 0.00000 0.18366 0.18469 -2.37580 D64 1.59048 -0.00014 0.00000 0.19232 0.19127 1.78175 D65 1.54759 0.00000 0.00000 0.00380 0.00379 1.55139 D66 -2.73548 0.00000 0.00000 0.00345 0.00345 -2.73203 D67 -0.56135 0.00005 0.00000 0.00470 0.00477 -0.55658 D68 -2.96620 0.00012 0.00000 0.00063 0.00069 -2.96552 D69 -0.96609 0.00012 0.00000 0.00028 0.00035 -0.96574 D70 1.20803 0.00017 0.00000 0.00153 0.00167 1.20970 D71 -1.16925 -0.00006 0.00000 -0.00466 -0.00465 -1.17391 D72 0.83086 -0.00006 0.00000 -0.00501 -0.00499 0.82587 D73 3.00499 -0.00001 0.00000 -0.00376 -0.00367 3.00131 D74 0.01434 -0.00003 0.00000 -0.00564 -0.00564 0.00870 D75 2.11294 -0.00009 0.00000 -0.00646 -0.00651 2.10644 D76 -2.15255 -0.00007 0.00000 -0.00595 -0.00598 -2.15853 D77 -2.08297 0.00005 0.00000 -0.00458 -0.00453 -2.08750 D78 0.01564 -0.00001 0.00000 -0.00540 -0.00540 0.01024 D79 2.03333 0.00001 0.00000 -0.00488 -0.00487 2.02846 D80 2.18057 0.00006 0.00000 -0.00370 -0.00366 2.17691 D81 -2.00401 0.00000 0.00000 -0.00452 -0.00453 -2.00854 D82 0.01369 0.00002 0.00000 -0.00400 -0.00400 0.00969 Item Value Threshold Converged? Maximum Force 0.002831 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.360116 0.001800 NO RMS Displacement 0.055304 0.001200 NO Predicted change in Energy=-1.165002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785802 -0.704874 1.530089 2 6 0 0.789233 0.706949 1.530147 3 6 0 1.112540 1.367418 0.359245 4 6 0 -0.717877 0.692858 -0.870481 5 6 0 -0.716377 -0.690771 -0.871455 6 1 0 0.324188 1.247536 2.350664 7 1 0 0.317445 -1.243232 2.350174 8 8 0 -1.784716 1.143593 -0.094630 9 8 0 -1.783095 -1.145129 -0.097327 10 6 0 1.106340 -1.366134 0.358737 11 1 0 0.967561 -2.444852 0.305937 12 6 0 2.116398 -0.780081 -0.605759 13 1 0 3.112813 -1.139318 -0.313675 14 1 0 1.949514 -1.175985 -1.616468 15 6 0 2.115135 0.777363 -0.610451 16 6 0 -2.581428 -0.001466 0.173855 17 1 0 -2.882469 -0.003287 1.225395 18 1 0 -3.466854 -0.000895 -0.485567 19 1 0 -0.388833 -1.343793 -1.668819 20 1 0 -0.389675 1.349179 -1.664701 21 1 0 3.113867 1.140000 -0.330766 22 1 0 1.937824 1.167190 -1.621838 23 1 0 0.977091 2.446557 0.306247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411827 0.000000 3 C 2.402504 1.382663 0.000000 4 C 3.158709 2.834536 2.306011 0.000000 5 C 2.832694 3.160407 3.015908 1.383630 0.000000 6 H 2.167564 1.087084 2.145139 3.430648 3.901521 7 H 1.087072 2.167541 3.378086 3.897814 3.428249 8 O 3.558666 3.075024 2.941122 1.394005 2.260464 9 O 3.072709 3.563107 3.860836 2.260675 1.394132 10 C 1.382778 2.402172 2.733559 3.013004 2.300388 11 H 2.135207 3.385903 3.815398 3.750985 2.701611 12 C 2.517536 2.921424 2.559437 3.205112 2.846609 13 H 3.000531 3.493909 3.276833 4.282650 3.895511 14 H 3.387771 3.846151 3.327592 3.341264 2.810240 15 C 2.923365 2.518954 1.514487 2.846175 3.200156 16 C 3.697619 3.701720 3.943807 2.246228 2.246381 17 H 3.747168 3.752160 4.311513 3.092373 3.092146 18 H 4.758522 4.762186 4.853539 2.861175 2.861810 19 H 3.467131 3.978287 3.703759 2.212140 1.081440 20 H 3.975872 3.465449 2.520584 1.081323 2.213000 21 H 3.505172 3.009062 2.129118 3.895317 4.279584 22 H 3.842710 3.386162 2.155430 2.800407 3.325639 23 H 3.386133 2.135289 1.088897 2.707964 3.754683 6 7 8 9 10 6 H 0.000000 7 H 2.490777 0.000000 8 O 3.230750 4.011618 0.000000 9 O 4.019720 3.226786 2.288724 0.000000 10 C 3.377989 2.145526 3.855188 2.933543 0.000000 11 H 4.269493 2.458749 4.540091 3.068878 1.088890 12 C 4.007953 3.491171 4.379551 3.949406 1.514571 13 H 4.535659 3.862767 5.407906 4.900689 2.128266 14 H 4.924762 4.289804 4.651979 4.030026 2.156046 15 C 3.492385 4.009961 3.950827 4.376696 2.559603 16 C 3.839415 3.831685 1.420560 1.420859 3.936513 17 H 3.621248 3.611376 2.064670 2.064466 4.303376 18 H 4.896405 4.889350 2.071779 2.072449 4.846734 19 H 4.835249 4.081819 3.257860 2.110219 2.519330 20 H 4.079594 4.831131 2.110338 3.258812 3.702065 21 H 3.870909 4.548319 4.904273 5.408932 3.284248 22 H 4.288479 4.920634 4.023708 4.638555 3.321411 23 H 2.458369 4.269346 3.079935 4.547715 3.815243 11 12 13 14 15 11 H 0.000000 12 C 2.218666 0.000000 13 H 2.586589 1.098730 0.000000 14 H 2.503976 1.098236 1.746963 0.000000 15 C 3.541096 1.557452 2.181078 2.203422 0.000000 16 C 4.310790 4.825309 5.827244 5.011405 4.824874 17 H 4.650739 5.380074 6.293068 5.727081 5.381058 18 H 5.124787 5.638641 6.679638 5.656572 5.637364 19 H 2.636626 2.779217 3.760286 2.344945 3.448086 20 H 4.485552 3.454780 4.503922 3.442468 2.777137 21 H 4.226486 2.181119 2.279383 2.893534 1.098725 22 H 4.207680 2.203672 2.900322 2.343210 1.098321 23 H 4.891419 3.541323 4.219492 4.214885 2.218488 16 17 18 19 20 16 C 0.000000 17 H 1.093785 0.000000 18 H 1.104000 1.808010 0.000000 19 H 3.163031 4.048660 3.560572 0.000000 20 H 3.163591 4.049177 3.561191 2.692975 0.000000 21 H 5.830435 6.299586 6.680680 4.497613 3.754723 22 H 5.001390 5.719438 5.645004 3.423532 2.334997 23 H 4.321273 4.662915 5.134748 4.487025 2.637599 21 22 23 21 H 0.000000 22 H 1.746621 0.000000 23 H 2.584315 2.505455 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 -0.815416 0.703498 1.467878 2 6 0 -0.819626 -0.708322 1.466144 3 6 0 -1.108897 -1.367217 0.285493 4 6 0 0.757094 -0.692279 -0.889337 5 6 0 0.756387 0.691350 -0.888696 6 1 0 -0.379090 -1.250151 2.299270 7 1 0 -0.370960 1.240611 2.301960 8 8 0 1.800524 -1.144557 -0.083141 9 8 0 1.800246 1.144167 -0.083142 10 6 0 -1.101175 1.366329 0.288441 11 1 0 -0.960315 2.445027 0.241017 12 6 0 -2.082900 0.782009 -0.705900 13 1 0 -3.087237 1.141485 -0.442667 14 1 0 -1.886293 1.179009 -1.710818 15 6 0 -2.082360 -0.775429 -0.712418 16 6 0 2.589670 -0.000284 0.209914 17 1 0 2.859812 0.000118 1.269814 18 1 0 3.494012 -0.000595 -0.423317 19 1 0 0.452677 1.345506 -1.694521 20 1 0 0.451911 -1.347469 -1.693606 21 1 0 -3.089049 -1.137810 -0.462512 22 1 0 -1.875745 -1.164164 -1.718651 23 1 0 -0.972551 -2.446373 0.235188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9523995 0.9972807 0.9259355 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8399508276 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003086 -0.001355 -0.001197 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490576396 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095171 0.000096025 -0.000083073 2 6 -0.000018879 -0.000073947 -0.000148504 3 6 -0.000097271 -0.000110868 0.000095835 4 6 -0.000995220 -0.000351119 0.000407321 5 6 -0.000791581 0.000338013 0.000275426 6 1 0.000015138 -0.000004908 0.000015267 7 1 0.000009823 0.000006312 0.000008933 8 8 0.001079438 -0.000036890 0.000142267 9 8 0.000776479 0.000230261 0.000133798 10 6 0.000026091 0.000069773 0.000126034 11 1 -0.000037979 -0.000007362 0.000033358 12 6 0.000035296 -0.000065930 -0.000005868 13 1 0.000009785 -0.000006815 -0.000041109 14 1 -0.000018948 -0.000020901 -0.000017938 15 6 0.000030795 0.000075599 -0.000001327 16 6 0.000299011 -0.000155308 -0.001234077 17 1 0.000237412 0.000040547 -0.000129704 18 1 -0.000608184 -0.000040360 0.000274879 19 1 0.000102317 -0.000015253 0.000076027 20 1 0.000046086 0.000002735 0.000038531 21 1 0.000006936 0.000006107 -0.000004790 22 1 0.000014204 0.000017795 -0.000019191 23 1 -0.000025579 0.000006493 0.000057905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234077 RMS 0.000301314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989941 RMS 0.000152471 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00189 0.00403 0.00452 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02370 0.02529 0.02834 0.03217 0.03484 Eigenvalues --- 0.03606 0.04079 0.04362 0.04641 0.05188 Eigenvalues --- 0.05190 0.05473 0.07199 0.07202 0.07503 Eigenvalues --- 0.07547 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09535 0.10114 0.10658 0.10960 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18600 0.18980 Eigenvalues --- 0.23121 0.25514 0.25773 0.25889 0.28656 Eigenvalues --- 0.29147 0.29885 0.30412 0.31508 0.31908 Eigenvalues --- 0.31961 0.32746 0.33963 0.35267 0.35272 Eigenvalues --- 0.35972 0.36064 0.37263 0.38791 0.39082 Eigenvalues --- 0.41526 0.41588 0.43837 Eigenvectors required to have negative eigenvalues: R13 R6 D40 D41 D49 1 -0.56267 -0.56102 -0.17450 0.17447 0.15675 D46 R9 D7 D12 D67 1 -0.15621 0.12389 0.11777 -0.11754 -0.11211 RFO step: Lambda0=6.036402286D-07 Lambda=-2.31862421D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00743510 RMS(Int)= 0.00003664 Iteration 2 RMS(Cart)= 0.00004248 RMS(Int)= 0.00001271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66797 -0.00015 0.00000 -0.00076 -0.00075 2.66722 R2 2.05427 0.00000 0.00000 0.00007 0.00007 2.05434 R3 2.61307 -0.00008 0.00000 -0.00074 -0.00073 2.61234 R4 2.61285 -0.00013 0.00000 0.00094 0.00095 2.61380 R5 2.05429 0.00000 0.00000 -0.00004 -0.00004 2.05425 R6 4.35773 -0.00004 0.00000 -0.02151 -0.02152 4.33621 R7 2.86197 0.00002 0.00000 0.00088 0.00087 2.86284 R8 2.05772 0.00001 0.00000 0.00008 0.00008 2.05780 R9 2.61468 -0.00031 0.00000 -0.00044 -0.00045 2.61423 R10 2.63429 -0.00099 0.00000 -0.00089 -0.00089 2.63339 R11 2.04340 -0.00001 0.00000 0.00042 0.00042 2.04383 R12 2.63453 -0.00086 0.00000 -0.00476 -0.00476 2.62976 R13 4.34710 -0.00003 0.00000 0.01479 0.01478 4.36189 R14 2.04363 -0.00002 0.00000 -0.00038 -0.00038 2.04324 R15 2.68447 -0.00006 0.00000 -0.00070 -0.00070 2.68377 R16 2.68504 -0.00026 0.00000 0.00006 0.00006 2.68510 R17 2.05770 0.00001 0.00000 0.00004 0.00004 2.05774 R18 2.86213 0.00002 0.00000 -0.00043 -0.00044 2.86169 R19 2.07630 0.00000 0.00000 0.00009 0.00009 2.07639 R20 2.07537 0.00003 0.00000 0.00029 0.00029 2.07566 R21 2.94316 0.00001 0.00000 0.00038 0.00038 2.94353 R22 2.07629 0.00001 0.00000 -0.00011 -0.00011 2.07618 R23 2.07553 0.00002 0.00000 -0.00009 -0.00009 2.07543 R24 2.06695 -0.00019 0.00000 -0.00046 -0.00046 2.06650 R25 2.08626 0.00032 0.00000 0.00099 0.00099 2.08725 A1 2.09007 -0.00001 0.00000 0.00000 0.00000 2.09007 A2 2.06881 -0.00001 0.00000 0.00099 0.00098 2.06979 A3 2.09682 0.00002 0.00000 -0.00047 -0.00047 2.09635 A4 2.06941 0.00002 0.00000 -0.00137 -0.00138 2.06804 A5 2.09010 -0.00002 0.00000 0.00042 0.00042 2.09052 A6 2.09633 0.00000 0.00000 0.00087 0.00087 2.09721 A7 1.69739 -0.00006 0.00000 0.00470 0.00471 1.70211 A8 2.10704 0.00005 0.00000 -0.00299 -0.00304 2.10399 A9 2.07776 -0.00002 0.00000 -0.00106 -0.00107 2.07670 A10 1.64091 0.00005 0.00000 0.00603 0.00603 1.64695 A11 1.73677 0.00001 0.00000 -0.00080 -0.00080 1.73597 A12 2.02339 -0.00002 0.00000 -0.00006 -0.00007 2.02332 A13 1.86715 0.00000 0.00000 0.00445 0.00444 1.87159 A14 1.78860 -0.00026 0.00000 -0.00225 -0.00223 1.78637 A15 1.54400 0.00001 0.00000 0.00607 0.00609 1.55009 A16 1.90134 0.00017 0.00000 -0.00046 -0.00047 1.90087 A17 2.22196 0.00000 0.00000 -0.00364 -0.00367 2.21829 A18 2.03177 -0.00006 0.00000 -0.00073 -0.00074 2.03103 A19 1.90148 0.00011 0.00000 0.00119 0.00117 1.90265 A20 1.86928 0.00002 0.00000 -0.00422 -0.00424 1.86504 A21 2.22018 0.00002 0.00000 0.00318 0.00314 2.22331 A22 1.78609 -0.00022 0.00000 -0.00048 -0.00047 1.78562 A23 2.03126 -0.00003 0.00000 0.00237 0.00235 2.03361 A24 1.54783 -0.00001 0.00000 -0.00720 -0.00718 1.54065 A25 1.84811 -0.00023 0.00000 -0.00052 -0.00053 1.84759 A26 1.84789 -0.00019 0.00000 -0.00097 -0.00097 1.84692 A27 1.70010 -0.00007 0.00000 -0.00425 -0.00424 1.69586 A28 2.07747 -0.00002 0.00000 -0.00007 -0.00007 2.07740 A29 2.10481 0.00006 0.00000 0.00309 0.00305 2.10786 A30 1.73547 0.00001 0.00000 0.00053 0.00053 1.73600 A31 1.64513 0.00004 0.00000 -0.00453 -0.00453 1.64059 A32 2.02355 -0.00003 0.00000 0.00047 0.00047 2.02402 A33 1.88493 0.00003 0.00000 0.00180 0.00182 1.88675 A34 1.92328 0.00001 0.00000 -0.00073 -0.00071 1.92257 A35 1.96960 -0.00006 0.00000 -0.00048 -0.00054 1.96907 A36 1.83858 -0.00002 0.00000 -0.00086 -0.00087 1.83771 A37 1.90550 0.00002 0.00000 -0.00018 -0.00016 1.90534 A38 1.93649 0.00003 0.00000 0.00047 0.00048 1.93697 A39 1.96949 -0.00004 0.00000 -0.00022 -0.00028 1.96921 A40 1.88618 0.00002 0.00000 -0.00105 -0.00103 1.88514 A41 1.92244 0.00001 0.00000 0.00058 0.00060 1.92304 A42 1.90556 0.00001 0.00000 0.00020 0.00022 1.90579 A43 1.93674 0.00002 0.00000 -0.00027 -0.00026 1.93649 A44 1.83797 -0.00001 0.00000 0.00081 0.00080 1.83877 A45 1.87299 0.00003 0.00000 0.00002 0.00001 1.87300 A46 1.91495 -0.00031 0.00000 -0.00208 -0.00208 1.91287 A47 1.91399 0.00040 0.00000 0.00413 0.00412 1.91811 A48 1.91430 -0.00025 0.00000 -0.00321 -0.00321 1.91109 A49 1.91457 0.00033 0.00000 0.00361 0.00360 1.91817 A50 1.93210 -0.00020 0.00000 -0.00238 -0.00238 1.92973 D1 -2.89203 0.00000 0.00000 -0.00050 -0.00050 -2.89253 D2 0.00084 0.00001 0.00000 -0.00075 -0.00075 0.00009 D3 0.00027 0.00001 0.00000 0.00172 0.00172 0.00198 D4 2.89313 0.00002 0.00000 0.00146 0.00147 2.89460 D5 -1.15332 -0.00002 0.00000 0.00197 0.00197 -1.15135 D6 -2.98841 0.00002 0.00000 0.00396 0.00395 -2.98446 D7 0.58210 -0.00001 0.00000 -0.00533 -0.00534 0.57676 D8 1.73798 -0.00001 0.00000 0.00426 0.00427 1.74225 D9 -0.09711 0.00003 0.00000 0.00625 0.00625 -0.09086 D10 -2.80978 0.00000 0.00000 -0.00304 -0.00305 -2.81282 D11 1.15129 0.00003 0.00000 0.00157 0.00157 1.15286 D12 -0.57797 -0.00001 0.00000 -0.00783 -0.00781 -0.58578 D13 2.98635 -0.00001 0.00000 0.00320 0.00320 2.98955 D14 -1.74066 0.00002 0.00000 0.00189 0.00189 -1.73878 D15 2.81326 -0.00001 0.00000 -0.00751 -0.00749 2.80577 D16 0.09439 -0.00001 0.00000 0.00352 0.00352 0.09791 D17 -0.99864 -0.00003 0.00000 0.00631 0.00632 -0.99232 D18 1.00026 0.00005 0.00000 0.00652 0.00652 1.00677 D19 3.03761 -0.00003 0.00000 0.00701 0.00700 3.04461 D20 1.12515 0.00002 0.00000 0.00518 0.00519 1.13034 D21 3.12405 0.00011 0.00000 0.00538 0.00538 3.12943 D22 -1.12178 0.00002 0.00000 0.00588 0.00586 -1.11592 D23 -3.11346 0.00001 0.00000 0.00633 0.00635 -3.10711 D24 -1.11456 0.00009 0.00000 0.00654 0.00654 -1.10802 D25 0.92279 0.00001 0.00000 0.00703 0.00702 0.92981 D26 0.54272 -0.00001 0.00000 0.01811 0.01811 0.56083 D27 -1.56611 -0.00001 0.00000 0.01871 0.01871 -1.54740 D28 2.71778 -0.00001 0.00000 0.01803 0.01802 2.73580 D29 -1.21820 0.00002 0.00000 0.00940 0.00941 -1.20879 D30 2.95616 0.00002 0.00000 0.01000 0.01002 2.96617 D31 0.95686 0.00002 0.00000 0.00932 0.00932 0.96618 D32 -3.00908 -0.00001 0.00000 0.00721 0.00721 -3.00186 D33 1.16528 -0.00001 0.00000 0.00781 0.00782 1.17310 D34 -0.83402 -0.00001 0.00000 0.00713 0.00713 -0.82689 D35 1.92264 -0.00019 0.00000 -0.00955 -0.00955 1.91309 D36 0.00286 0.00001 0.00000 -0.00752 -0.00752 -0.00466 D37 -1.77279 -0.00001 0.00000 0.00418 0.00419 -1.76860 D38 0.00105 0.00003 0.00000 -0.00888 -0.00889 -0.00784 D39 -1.91873 0.00022 0.00000 -0.00685 -0.00686 -1.92559 D40 2.58881 0.00021 0.00000 0.00484 0.00486 2.59366 D41 -2.59097 -0.00018 0.00000 0.00063 0.00060 -2.59037 D42 1.77243 0.00002 0.00000 0.00266 0.00263 1.77507 D43 -0.00322 0.00001 0.00000 0.01435 0.01435 0.01113 D44 -2.15895 -0.00015 0.00000 0.00192 0.00193 -2.15702 D45 -0.18517 -0.00020 0.00000 0.00571 0.00570 -0.17947 D46 2.47408 -0.00002 0.00000 -0.00368 -0.00370 2.47037 D47 0.18346 0.00018 0.00000 0.00825 0.00825 0.19171 D48 2.15851 0.00014 0.00000 0.00373 0.00372 2.16223 D49 -2.47156 0.00000 0.00000 -0.00414 -0.00414 -2.47570 D50 0.99388 0.00001 0.00000 0.00648 0.00646 1.00034 D51 3.10881 -0.00003 0.00000 0.00538 0.00537 3.11418 D52 -1.12891 -0.00005 0.00000 0.00493 0.00492 -1.12399 D53 -1.00488 -0.00002 0.00000 0.00697 0.00697 -0.99791 D54 1.11005 -0.00006 0.00000 0.00587 0.00587 1.11592 D55 -3.12767 -0.00007 0.00000 0.00542 0.00543 -3.12224 D56 -3.04240 0.00004 0.00000 0.00625 0.00626 -3.03614 D57 -0.92747 0.00000 0.00000 0.00515 0.00516 -0.92231 D58 1.11800 -0.00002 0.00000 0.00471 0.00472 1.12272 D59 0.29718 0.00031 0.00000 -0.00060 -0.00060 0.29658 D60 2.37604 -0.00014 0.00000 -0.00559 -0.00559 2.37045 D61 -1.78146 -0.00033 0.00000 -0.00723 -0.00723 -1.78870 D62 -0.29652 -0.00030 0.00000 -0.00471 -0.00471 -0.30123 D63 -2.37580 0.00019 0.00000 -0.00044 -0.00045 -2.37624 D64 1.78175 0.00038 0.00000 0.00226 0.00226 1.78402 D65 1.55139 0.00003 0.00000 0.01657 0.01658 1.56796 D66 -2.73203 0.00003 0.00000 0.01616 0.01617 -2.71585 D67 -0.55658 0.00002 0.00000 0.01587 0.01587 -0.54071 D68 -2.96552 -0.00002 0.00000 0.00937 0.00936 -2.95616 D69 -0.96574 -0.00002 0.00000 0.00896 0.00895 -0.95679 D70 1.20970 -0.00002 0.00000 0.00866 0.00865 1.21835 D71 -1.17391 0.00000 0.00000 0.00771 0.00771 -1.16620 D72 0.82587 0.00000 0.00000 0.00730 0.00730 0.83317 D73 3.00131 0.00000 0.00000 0.00701 0.00700 3.00831 D74 0.00870 -0.00001 0.00000 -0.02069 -0.02069 -0.01199 D75 2.10644 0.00000 0.00000 -0.02202 -0.02202 2.08441 D76 -2.15853 0.00000 0.00000 -0.02108 -0.02107 -2.17960 D77 -2.08750 -0.00002 0.00000 -0.02254 -0.02253 -2.11003 D78 0.01024 -0.00001 0.00000 -0.02386 -0.02386 -0.01362 D79 2.02846 -0.00001 0.00000 -0.02292 -0.02291 2.00555 D80 2.17691 -0.00002 0.00000 -0.02165 -0.02165 2.15525 D81 -2.00854 -0.00001 0.00000 -0.02298 -0.02299 -2.03152 D82 0.00969 -0.00001 0.00000 -0.02203 -0.02203 -0.01235 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.036270 0.001800 NO RMS Displacement 0.007435 0.001200 NO Predicted change in Energy=-1.140684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787863 -0.706352 1.530124 2 6 0 0.783773 0.705071 1.528978 3 6 0 1.102962 1.364819 0.355952 4 6 0 -0.714249 0.690363 -0.872121 5 6 0 -0.719519 -0.693018 -0.870396 6 1 0 0.316439 1.244261 2.349088 7 1 0 0.323445 -1.246513 2.351312 8 8 0 -1.781316 1.147060 -0.100933 9 8 0 -1.781840 -1.141384 -0.091280 10 6 0 1.112717 -1.367892 0.360577 11 1 0 0.975914 -2.446914 0.308409 12 6 0 2.114817 -0.778858 -0.610022 13 1 0 3.113925 -1.141157 -0.331033 14 1 0 1.936952 -1.169353 -1.621130 15 6 0 2.116058 0.778787 -0.605958 16 6 0 -2.579312 0.004589 0.172763 17 1 0 -2.876144 0.008067 1.225243 18 1 0 -3.469306 0.002184 -0.481363 19 1 0 -0.389469 -1.351780 -1.661709 20 1 0 -0.386722 1.340504 -1.671986 21 1 0 3.111583 1.138424 -0.311572 22 1 0 1.951292 1.174293 -1.617208 23 1 0 0.964563 2.443623 0.302815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411430 0.000000 3 C 2.401608 1.383163 0.000000 4 C 3.158787 2.830117 2.294626 0.000000 5 C 2.834586 3.157775 3.009994 1.383393 0.000000 6 H 2.167448 1.087063 2.146100 3.427142 3.897606 7 H 1.087110 2.167214 3.377598 3.901131 3.431259 8 O 3.563168 3.071099 2.928348 1.393532 2.259507 9 O 3.069459 3.552043 3.847487 2.259372 1.391611 10 C 1.382391 2.402195 2.732733 3.015587 2.308212 11 H 2.134832 3.385516 3.814146 3.754039 2.709285 12 C 2.519184 2.923875 2.559747 3.198581 2.847565 13 H 3.010569 3.506823 3.285702 4.278103 3.897055 14 H 3.386027 3.842717 3.320606 3.323917 2.801309 15 C 2.921059 2.517612 1.514948 2.844170 3.205720 16 C 3.699423 3.693282 3.929748 2.245111 2.243583 17 H 3.745437 3.738056 4.292986 3.088406 3.087759 18 H 4.761469 4.756491 4.843914 2.866465 2.862862 19 H 3.462728 3.973363 3.698407 2.213432 1.081238 20 H 3.977786 3.466988 2.516402 1.081546 2.210999 21 H 3.492094 2.999020 2.128709 3.892552 4.282967 22 H 3.846568 3.388474 2.156228 2.809706 3.343323 23 H 3.385240 2.135117 1.088942 2.696813 3.748476 6 7 8 9 10 6 H 0.000000 7 H 2.490785 0.000000 8 O 3.226860 4.021532 0.000000 9 O 4.006179 3.226382 2.288464 0.000000 10 C 3.378102 2.144926 3.861787 2.938357 0.000000 11 H 4.268963 2.457668 4.548244 3.077234 1.088910 12 C 4.010424 3.492451 4.375863 3.947715 1.514341 13 H 4.549636 3.872061 5.408537 4.901633 2.129453 14 H 4.920795 4.288316 4.637055 4.021273 2.155445 15 C 3.491072 4.007586 3.947176 4.375565 2.559124 16 C 3.828648 3.838923 1.420192 1.420892 3.943356 17 H 3.603303 3.616542 2.062692 2.062031 4.307194 18 H 4.887338 4.895738 2.074796 2.075440 4.856017 19 H 4.829515 4.077213 3.258444 2.109315 2.519219 20 H 4.083226 4.835693 2.109625 3.256495 3.703383 21 H 3.860459 4.533497 4.897438 5.402929 3.275496 22 H 4.290587 4.925377 4.028919 4.650494 3.328295 23 H 2.458814 4.269014 3.063322 4.533246 3.814831 11 12 13 14 15 11 H 0.000000 12 C 2.218789 0.000000 13 H 2.585532 1.098778 0.000000 14 H 2.505768 1.098391 1.746543 0.000000 15 C 3.541348 1.557651 2.181171 2.204066 0.000000 16 C 4.320636 4.823005 5.829193 4.999283 4.822063 17 H 4.658956 5.375606 6.294731 5.714372 5.373025 18 H 5.136322 5.639947 6.683469 5.647937 5.640473 19 H 2.635328 2.775920 3.753509 2.333915 3.454214 20 H 4.485898 3.446325 4.495701 3.420735 2.777742 21 H 4.219017 2.181418 2.279665 2.901816 1.098668 22 H 4.215744 2.203624 2.892623 2.343693 1.098271 23 H 4.890553 3.541290 4.227549 4.207220 2.218893 16 17 18 19 20 16 C 0.000000 17 H 1.093543 0.000000 18 H 1.104525 1.806759 0.000000 19 H 3.162346 4.045643 3.565365 0.000000 20 H 3.161521 4.045559 3.565250 2.692305 0.000000 21 H 5.822924 6.284297 6.680417 4.503482 3.758949 22 H 5.009847 5.722215 5.660995 3.444152 2.344554 23 H 4.304050 4.640457 5.121987 4.483061 2.634897 21 22 23 21 H 0.000000 22 H 1.747068 0.000000 23 H 2.586641 2.504260 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 -0.818946 0.713006 1.463549 2 6 0 -0.811878 -0.698390 1.470269 3 6 0 -1.095459 -1.365208 0.292102 4 6 0 0.755268 -0.693345 -0.886337 5 6 0 0.757598 0.690034 -0.892053 6 1 0 -0.367455 -1.232071 2.306557 7 1 0 -0.379722 1.258656 2.294906 8 8 0 1.800419 -1.143453 -0.081977 9 8 0 1.795886 1.145005 -0.084873 10 6 0 -1.111049 1.367460 0.281444 11 1 0 -0.975040 2.446487 0.227351 12 6 0 -2.083282 0.770918 -0.714613 13 1 0 -3.090831 1.132481 -0.466763 14 1 0 -1.876918 1.156321 -1.722255 15 6 0 -2.081389 -0.786681 -0.702038 16 6 0 2.587736 0.002275 0.208514 17 1 0 2.853858 0.005175 1.269177 18 1 0 3.496360 0.003131 -0.419481 19 1 0 0.449313 1.343749 -1.696225 20 1 0 0.452486 -1.348550 -1.691800 21 1 0 -3.084297 -1.146950 -0.434731 22 1 0 -1.886474 -1.187296 -1.705887 23 1 0 -0.953322 -2.443970 0.248931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531144 0.9986044 0.9270811 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 649.0895983726 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003038 -0.000175 -0.001201 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582610 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055403 0.000018638 0.000123757 2 6 -0.000047542 0.000055270 -0.000117455 3 6 0.000145082 -0.000049914 0.000136444 4 6 -0.000282072 0.000015474 -0.000343044 5 6 0.000551375 0.000042320 0.000037616 6 1 -0.000047013 -0.000008798 -0.000023321 7 1 0.000004505 -0.000003182 -0.000003301 8 8 0.000273440 -0.000033177 0.000107522 9 8 -0.000377596 0.000044726 0.000052605 10 6 -0.000158132 -0.000083074 -0.000118485 11 1 0.000065868 -0.000013660 0.000046210 12 6 0.000106000 0.000025956 -0.000012936 13 1 -0.000018440 -0.000007880 0.000005546 14 1 -0.000000065 0.000009043 0.000011111 15 6 -0.000138684 0.000032160 -0.000011045 16 6 -0.000128297 -0.000091257 0.000159293 17 1 -0.000030682 0.000043428 0.000034599 18 1 0.000036440 -0.000032350 -0.000031132 19 1 -0.000030858 0.000032516 -0.000065513 20 1 0.000060149 0.000014421 0.000045541 21 1 0.000011012 0.000000954 -0.000006332 22 1 -0.000006424 -0.000002336 -0.000008011 23 1 -0.000043469 -0.000009277 -0.000019670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551375 RMS 0.000119202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363703 RMS 0.000046035 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00001 0.00263 0.00397 0.00475 Eigenvalues --- 0.01344 0.01444 0.01500 0.01602 0.02304 Eigenvalues --- 0.02373 0.02529 0.02837 0.03216 0.03508 Eigenvalues --- 0.03609 0.04080 0.04362 0.04645 0.05187 Eigenvalues --- 0.05190 0.05473 0.07200 0.07202 0.07503 Eigenvalues --- 0.07547 0.07945 0.08524 0.09195 0.09443 Eigenvalues --- 0.09547 0.10144 0.10659 0.10959 0.11803 Eigenvalues --- 0.11868 0.12633 0.14564 0.18599 0.18979 Eigenvalues --- 0.23119 0.25515 0.25786 0.25890 0.28657 Eigenvalues --- 0.29170 0.29886 0.30412 0.31508 0.31909 Eigenvalues --- 0.31966 0.32750 0.33967 0.35267 0.35272 Eigenvalues --- 0.35972 0.36064 0.37302 0.38792 0.39089 Eigenvalues --- 0.41529 0.41593 0.43837 Eigenvectors required to have negative eigenvalues: R13 R6 D40 D41 D49 1 -0.56277 -0.56091 -0.17482 0.17426 0.15636 D46 R9 D7 D12 D67 1 -0.15630 0.12381 0.11810 -0.11715 -0.11217 RFO step: Lambda0=4.100439085D-11 Lambda=-1.23955259D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03268332 RMS(Int)= 0.00066795 Iteration 2 RMS(Cart)= 0.00083676 RMS(Int)= 0.00017765 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00017765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00001 0.00000 0.00017 0.00008 2.66729 R2 2.05434 0.00000 0.00000 -0.00031 -0.00031 2.05403 R3 2.61234 0.00007 0.00000 0.00283 0.00279 2.61513 R4 2.61380 -0.00008 0.00000 -0.00290 -0.00294 2.61086 R5 2.05425 0.00000 0.00000 0.00025 0.00025 2.05450 R6 4.33621 -0.00004 0.00000 0.02335 0.02333 4.35954 R7 2.86284 -0.00005 0.00000 -0.00135 -0.00129 2.86155 R8 2.05780 0.00000 0.00000 -0.00045 -0.00045 2.05735 R9 2.61423 -0.00005 0.00000 -0.00031 -0.00043 2.61381 R10 2.63339 -0.00003 0.00000 -0.00202 -0.00204 2.63136 R11 2.04383 -0.00001 0.00000 -0.00077 -0.00077 2.04305 R12 2.62976 0.00036 0.00000 0.00623 0.00621 2.63597 R13 4.36189 -0.00001 0.00000 -0.02614 -0.02615 4.33573 R14 2.04324 0.00002 0.00000 0.00076 0.00076 2.04400 R15 2.68377 0.00011 0.00000 0.00245 0.00250 2.68627 R16 2.68510 -0.00003 0.00000 -0.00196 -0.00192 2.68318 R17 2.05774 0.00000 0.00000 0.00045 0.00045 2.05819 R18 2.86169 0.00005 0.00000 0.00116 0.00121 2.86290 R19 2.07639 -0.00001 0.00000 -0.00067 -0.00067 2.07572 R20 2.07566 -0.00001 0.00000 0.00080 0.00080 2.07646 R21 2.94353 0.00003 0.00000 0.00004 0.00019 2.94372 R22 2.07618 0.00001 0.00000 0.00068 0.00068 2.07686 R23 2.07543 0.00001 0.00000 -0.00093 -0.00093 2.07450 R24 2.06650 0.00004 0.00000 0.00044 0.00044 2.06694 R25 2.08725 -0.00001 0.00000 -0.00013 -0.00013 2.08712 A1 2.09007 0.00002 0.00000 0.00030 0.00039 2.09046 A2 2.06979 -0.00003 0.00000 -0.00057 -0.00080 2.06899 A3 2.09635 0.00000 0.00000 -0.00212 -0.00203 2.09432 A4 2.06804 0.00003 0.00000 0.00056 0.00033 2.06837 A5 2.09052 -0.00002 0.00000 -0.00048 -0.00038 2.09014 A6 2.09721 -0.00001 0.00000 0.00146 0.00156 2.09876 A7 1.70211 -0.00001 0.00000 -0.00258 -0.00243 1.69968 A8 2.10399 0.00003 0.00000 -0.00648 -0.00672 2.09727 A9 2.07670 -0.00001 0.00000 0.00262 0.00257 2.07927 A10 1.64695 -0.00001 0.00000 0.00886 0.00861 1.65556 A11 1.73597 -0.00002 0.00000 -0.00831 -0.00824 1.72773 A12 2.02332 0.00000 0.00000 0.00466 0.00496 2.02829 A13 1.87159 0.00000 0.00000 -0.00707 -0.00739 1.86420 A14 1.78637 -0.00009 0.00000 -0.01735 -0.01719 1.76918 A15 1.55009 -0.00001 0.00000 -0.00248 -0.00229 1.54780 A16 1.90087 0.00001 0.00000 0.00429 0.00432 1.90519 A17 2.21829 0.00002 0.00000 0.00673 0.00648 2.22478 A18 2.03103 0.00002 0.00000 0.00290 0.00275 2.03378 A19 1.90265 -0.00007 0.00000 -0.00521 -0.00514 1.89751 A20 1.86504 0.00003 0.00000 0.00723 0.00691 1.87195 A21 2.22331 -0.00003 0.00000 -0.00526 -0.00552 2.21779 A22 1.78562 0.00003 0.00000 0.01306 0.01322 1.79884 A23 2.03361 0.00006 0.00000 -0.00230 -0.00245 2.03116 A24 1.54065 0.00003 0.00000 0.00489 0.00508 1.54573 A25 1.84759 0.00012 0.00000 -0.00023 -0.00029 1.84730 A26 1.84692 0.00004 0.00000 0.00332 0.00324 1.85016 A27 1.69586 -0.00002 0.00000 0.00083 0.00099 1.69685 A28 2.07740 -0.00001 0.00000 -0.00312 -0.00316 2.07424 A29 2.10786 -0.00002 0.00000 0.00686 0.00661 2.11447 A30 1.73600 0.00005 0.00000 0.00955 0.00963 1.74562 A31 1.64059 -0.00001 0.00000 -0.00862 -0.00888 1.63172 A32 2.02402 0.00002 0.00000 -0.00435 -0.00404 2.01998 A33 1.88675 0.00000 0.00000 0.00600 0.00628 1.89302 A34 1.92257 0.00000 0.00000 -0.00462 -0.00434 1.91823 A35 1.96907 -0.00002 0.00000 -0.00170 -0.00262 1.96644 A36 1.83771 0.00000 0.00000 -0.00155 -0.00168 1.83602 A37 1.90534 0.00002 0.00000 0.00181 0.00210 1.90744 A38 1.93697 0.00000 0.00000 0.00034 0.00058 1.93755 A39 1.96921 0.00002 0.00000 0.00126 0.00034 1.96954 A40 1.88514 -0.00001 0.00000 -0.00577 -0.00551 1.87963 A41 1.92304 0.00000 0.00000 0.00467 0.00498 1.92802 A42 1.90579 -0.00001 0.00000 -0.00150 -0.00123 1.90456 A43 1.93649 0.00000 0.00000 -0.00044 -0.00018 1.93630 A44 1.83877 0.00000 0.00000 0.00155 0.00142 1.84019 A45 1.87300 -0.00010 0.00000 -0.00102 -0.00102 1.87198 A46 1.91287 0.00003 0.00000 -0.00141 -0.00143 1.91144 A47 1.91811 0.00000 0.00000 -0.00070 -0.00069 1.91743 A48 1.91109 0.00007 0.00000 0.00353 0.00351 1.91459 A49 1.91817 -0.00002 0.00000 -0.00109 -0.00107 1.91709 A50 1.92973 0.00001 0.00000 0.00067 0.00067 1.93039 D1 -2.89253 -0.00001 0.00000 -0.01805 -0.01806 -2.91059 D2 0.00009 -0.00001 0.00000 -0.01100 -0.01100 -0.01091 D3 0.00198 -0.00004 0.00000 -0.02911 -0.02911 -0.02713 D4 2.89460 -0.00003 0.00000 -0.02206 -0.02205 2.87255 D5 -1.15135 0.00004 0.00000 0.00910 0.00922 -1.14213 D6 -2.98446 0.00000 0.00000 -0.00178 -0.00183 -2.98629 D7 0.57676 0.00001 0.00000 0.00093 0.00076 0.57752 D8 1.74225 0.00002 0.00000 -0.00165 -0.00151 1.74074 D9 -0.09086 -0.00003 0.00000 -0.01253 -0.01255 -0.10341 D10 -2.81282 -0.00001 0.00000 -0.00982 -0.00997 -2.82279 D11 1.15286 0.00003 0.00000 0.00981 0.00969 1.16255 D12 -0.58578 0.00004 0.00000 0.00243 0.00258 -0.58319 D13 2.98955 -0.00001 0.00000 -0.00081 -0.00077 2.98877 D14 -1.73878 0.00003 0.00000 0.00301 0.00288 -1.73589 D15 2.80577 0.00003 0.00000 -0.00437 -0.00423 2.80154 D16 0.09791 -0.00001 0.00000 -0.00760 -0.00759 0.09032 D17 -0.99232 0.00000 0.00000 0.02941 0.02921 -0.96310 D18 1.00677 -0.00003 0.00000 0.02384 0.02386 1.03063 D19 3.04461 -0.00002 0.00000 0.02472 0.02476 3.06937 D20 1.13034 0.00002 0.00000 0.02413 0.02365 1.15399 D21 3.12943 -0.00001 0.00000 0.01856 0.01830 -3.13545 D22 -1.11592 0.00000 0.00000 0.01944 0.01920 -1.09672 D23 -3.10711 0.00002 0.00000 0.02950 0.02925 -3.07786 D24 -1.10802 -0.00001 0.00000 0.02393 0.02390 -1.08413 D25 0.92981 0.00000 0.00000 0.02482 0.02480 0.95461 D26 0.56083 -0.00003 0.00000 0.05434 0.05434 0.61516 D27 -1.54740 -0.00002 0.00000 0.05938 0.05941 -1.48798 D28 2.73580 -0.00002 0.00000 0.05827 0.05818 2.79397 D29 -1.20879 -0.00002 0.00000 0.05318 0.05325 -1.15553 D30 2.96617 -0.00001 0.00000 0.05822 0.05833 3.02451 D31 0.96618 -0.00001 0.00000 0.05711 0.05709 1.02328 D32 -3.00186 0.00001 0.00000 0.05710 0.05714 -2.94472 D33 1.17310 0.00002 0.00000 0.06214 0.06222 1.23532 D34 -0.82689 0.00002 0.00000 0.06103 0.06098 -0.76591 D35 1.91309 0.00000 0.00000 -0.01864 -0.01856 1.89452 D36 -0.00466 -0.00001 0.00000 -0.03474 -0.03474 -0.03940 D37 -1.76860 -0.00006 0.00000 -0.04494 -0.04475 -1.81335 D38 -0.00784 0.00011 0.00000 0.00275 0.00274 -0.00509 D39 -1.92559 0.00009 0.00000 -0.01335 -0.01343 -1.93902 D40 2.59366 0.00004 0.00000 -0.02355 -0.02344 2.57022 D41 -2.59037 0.00000 0.00000 -0.02468 -0.02480 -2.61517 D42 1.77507 -0.00002 0.00000 -0.04079 -0.04097 1.73409 D43 0.01113 -0.00007 0.00000 -0.05099 -0.05099 -0.03986 D44 -2.15702 -0.00003 0.00000 0.01432 0.01451 -2.14250 D45 -0.17947 -0.00007 0.00000 -0.00009 -0.00012 -0.17959 D46 2.47037 0.00002 0.00000 0.02536 0.02531 2.49569 D47 0.19171 -0.00009 0.00000 -0.00374 -0.00371 0.18801 D48 2.16223 -0.00007 0.00000 0.00849 0.00826 2.17049 D49 -2.47570 0.00000 0.00000 0.02025 0.02028 -2.45542 D50 1.00034 -0.00001 0.00000 0.02997 0.03015 1.03049 D51 3.11418 -0.00001 0.00000 0.02931 0.02954 -3.13947 D52 -1.12399 0.00002 0.00000 0.02448 0.02493 -1.09905 D53 -0.99791 0.00005 0.00000 0.02738 0.02738 -0.97053 D54 1.11592 0.00005 0.00000 0.02672 0.02677 1.14269 D55 -3.12224 0.00007 0.00000 0.02189 0.02216 -3.10008 D56 -3.03614 -0.00002 0.00000 0.02763 0.02760 -3.00855 D57 -0.92231 -0.00002 0.00000 0.02696 0.02699 -0.89532 D58 1.12272 0.00000 0.00000 0.02214 0.02238 1.14510 D59 0.29658 0.00002 0.00000 -0.00259 -0.00254 0.29404 D60 2.37045 0.00006 0.00000 0.00026 0.00027 2.37072 D61 -1.78870 0.00009 0.00000 -0.00027 -0.00026 -1.78895 D62 -0.30123 0.00007 0.00000 0.00368 0.00364 -0.29759 D63 -2.37624 0.00005 0.00000 0.00401 0.00401 -2.37224 D64 1.78402 0.00000 0.00000 0.00161 0.00160 1.78562 D65 1.56796 0.00001 0.00000 0.06096 0.06092 1.62888 D66 -2.71585 0.00001 0.00000 0.06000 0.06009 -2.65577 D67 -0.54071 0.00000 0.00000 0.05565 0.05563 -0.48508 D68 -2.95616 -0.00002 0.00000 0.05787 0.05775 -2.89840 D69 -0.95679 -0.00002 0.00000 0.05690 0.05692 -0.89987 D70 1.21835 -0.00003 0.00000 0.05256 0.05247 1.27082 D71 -1.16620 0.00003 0.00000 0.06341 0.06333 -1.10287 D72 0.83317 0.00003 0.00000 0.06245 0.06250 0.89567 D73 3.00831 0.00002 0.00000 0.05811 0.05805 3.06636 D74 -0.01199 0.00002 0.00000 -0.07661 -0.07658 -0.08858 D75 2.08441 0.00001 0.00000 -0.08412 -0.08416 2.00025 D76 -2.17960 0.00000 0.00000 -0.08338 -0.08327 -2.26287 D77 -2.11003 0.00002 0.00000 -0.08433 -0.08427 -2.19430 D78 -0.01362 0.00001 0.00000 -0.09184 -0.09185 -0.10547 D79 2.00555 0.00000 0.00000 -0.09110 -0.09096 1.91460 D80 2.15525 0.00001 0.00000 -0.08372 -0.08380 2.07145 D81 -2.03152 0.00000 0.00000 -0.09123 -0.09138 -2.12290 D82 -0.01235 -0.00001 0.00000 -0.09049 -0.09049 -0.10284 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.153680 0.001800 NO RMS Displacement 0.032678 0.001200 NO Predicted change in Energy=-7.140607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798574 -0.705532 1.530813 2 6 0 0.768152 0.705600 1.525231 3 6 0 1.093585 1.367588 0.357023 4 6 0 -0.713567 0.666911 -0.894124 5 6 0 -0.716929 -0.715628 -0.852619 6 1 0 0.283142 1.238080 2.339615 7 1 0 0.345952 -1.251925 2.354244 8 8 0 -1.776525 1.149490 -0.135068 9 8 0 -1.782795 -1.137042 -0.057590 10 6 0 1.121136 -1.364644 0.357520 11 1 0 1.004527 -2.446635 0.313522 12 6 0 2.099407 -0.767579 -0.633271 13 1 0 3.101568 -1.158679 -0.411339 14 1 0 1.869301 -1.123532 -1.647048 15 6 0 2.131439 0.788986 -0.581635 16 6 0 -2.576690 0.016638 0.176521 17 1 0 -2.869964 0.054877 1.229551 18 1 0 -3.468431 -0.003470 -0.474796 19 1 0 -0.405588 -1.392233 -1.636977 20 1 0 -0.369231 1.299886 -1.700122 21 1 0 3.119666 1.117307 -0.230248 22 1 0 2.021512 1.217249 -1.586436 23 1 0 0.936186 2.443110 0.295786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411472 0.000000 3 C 2.400551 1.381610 0.000000 4 C 3.170251 2.837299 2.306971 0.000000 5 C 2.824465 3.143171 3.013467 1.383166 0.000000 6 H 2.167362 1.087194 2.145755 3.431724 3.873948 7 H 1.086945 2.167353 3.377824 3.918725 3.420716 8 O 3.584327 3.070670 2.920147 1.392454 2.261922 9 O 3.061485 3.522496 3.836488 2.257716 1.394895 10 C 1.383868 2.402927 2.732371 3.009977 2.294371 11 H 2.134397 3.385365 3.815511 3.755586 2.705491 12 C 2.525724 2.932853 2.559550 3.168380 2.825342 13 H 3.046487 3.559589 3.317288 4.256891 3.869359 14 H 3.379346 3.823820 3.289941 3.231685 2.736071 15 C 2.910765 2.510854 1.514265 2.864718 3.232722 16 C 3.707836 3.671738 3.915172 2.245075 2.248123 17 H 3.758610 3.707662 4.265471 3.087819 3.092680 18 H 4.766832 4.738304 4.835671 2.866098 2.867173 19 H 3.457812 3.972170 3.720238 2.210601 1.081640 20 H 3.977991 3.471270 2.525125 1.081137 2.213922 21 H 3.436794 2.963246 2.124272 3.916282 4.297261 22 H 3.861335 3.393400 2.158861 2.874513 3.431261 23 H 3.384993 2.135114 1.088702 2.700454 3.745564 6 7 8 9 10 6 H 0.000000 7 H 2.490839 0.000000 8 O 3.220890 4.058124 0.000000 9 O 3.956752 3.218960 2.287852 0.000000 10 C 3.377145 2.144883 3.867810 2.942266 0.000000 11 H 4.266447 2.454710 4.568107 3.101923 1.089145 12 C 4.019893 3.497777 4.352724 3.942005 1.514982 13 H 4.610394 3.905198 5.403681 4.897204 2.134404 14 H 4.897611 4.283388 4.554641 3.983009 2.153179 15 C 3.485913 3.996582 3.949882 4.393795 2.557508 16 C 3.788078 3.859218 1.421515 1.419878 3.951534 17 H 3.546024 3.648942 2.063000 2.063816 4.324853 18 H 4.851459 4.910358 2.075398 2.073744 4.858978 19 H 4.817280 4.063785 3.255081 2.110992 2.511905 20 H 4.092540 4.843667 2.110093 3.261088 3.681685 21 H 3.829446 4.470610 4.897222 5.398705 3.240320 22 H 4.293745 4.943003 4.066466 4.727875 3.354969 23 H 2.460854 4.270703 3.036098 4.509459 3.812743 11 12 13 14 15 11 H 0.000000 12 C 2.216847 0.000000 13 H 2.565509 1.098426 0.000000 14 H 2.518386 1.098814 1.745478 0.000000 15 C 3.541254 1.557750 2.182556 2.204891 0.000000 16 C 4.348747 4.810057 5.828342 4.938849 4.830922 17 H 4.701952 5.370399 6.310661 5.667812 5.369669 18 H 5.157311 5.622259 6.671088 5.578538 5.656672 19 H 2.627668 2.769949 3.722483 2.290725 3.508272 20 H 4.469720 3.392161 4.444317 3.299514 2.786644 21 H 4.179854 2.180860 2.283251 2.931227 1.099026 22 H 4.250664 2.203209 2.862238 2.346507 1.097779 23 H 4.890255 3.539033 4.261666 4.167282 2.221402 16 17 18 19 20 16 C 0.000000 17 H 1.093775 0.000000 18 H 1.104454 1.807309 0.000000 19 H 3.160281 4.047747 3.558136 0.000000 20 H 3.168815 4.048049 3.578435 2.693105 0.000000 21 H 5.815961 6.255832 6.687224 4.550175 3.790285 22 H 5.068821 5.762588 5.732832 3.564093 2.394870 23 H 4.271099 4.589374 5.097077 4.499532 2.644754 21 22 23 21 H 0.000000 22 H 1.747906 0.000000 23 H 2.608075 2.494680 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 -0.827251 0.727593 1.457968 2 6 0 -0.795252 -0.683416 1.474764 3 6 0 -1.086999 -1.363571 0.308094 4 6 0 0.753945 -0.679404 -0.902259 5 6 0 0.754733 0.703611 -0.881766 6 1 0 -0.332818 -1.202741 2.310496 7 1 0 -0.398543 1.287104 2.285377 8 8 0 1.795604 -1.148841 -0.106330 9 8 0 1.797369 1.138611 -0.063586 10 6 0 -1.117326 1.368310 0.266149 11 1 0 -1.000624 2.449673 0.208954 12 6 0 -2.066712 0.754826 -0.742549 13 1 0 -3.075120 1.147810 -0.554887 14 1 0 -1.808521 1.095644 -1.754762 15 6 0 -2.098605 -0.800817 -0.668102 16 6 0 2.585530 -0.010225 0.210332 17 1 0 2.849084 -0.032014 1.271656 18 1 0 3.495231 0.001258 -0.415872 19 1 0 0.464909 1.367752 -1.684799 20 1 0 0.433077 -1.325066 -1.707878 21 1 0 -3.095998 -1.125181 -0.339689 22 1 0 -1.960001 -1.244160 -1.662766 23 1 0 -0.926846 -2.439672 0.267719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535445 0.9997400 0.9282966 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 649.2319097904 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002806 -0.000485 0.000113 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490491609 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025592 -0.000120564 -0.000655234 2 6 -0.000186193 -0.000220218 0.000640419 3 6 -0.000058505 0.000240488 -0.000595102 4 6 0.000754816 0.000200712 0.000877997 5 6 -0.002022184 -0.000123716 0.000016627 6 1 0.000041529 -0.000033988 -0.000005786 7 1 0.000061070 -0.000040373 0.000074374 8 8 -0.000472849 -0.000076677 -0.000156609 9 8 0.001108952 -0.000230711 -0.000158479 10 6 0.000241053 -0.000036413 0.000571632 11 1 -0.000276854 0.000058221 -0.000148104 12 6 -0.000231888 0.000310102 -0.000042685 13 1 0.000062813 0.000130024 0.000277200 14 1 0.000215871 0.000020157 -0.000034287 15 6 0.000344198 -0.000244390 0.000033892 16 6 0.000448183 0.000388659 -0.000608792 17 1 0.000100210 -0.000187977 -0.000093115 18 1 -0.000099631 0.000160844 0.000096145 19 1 0.000256648 -0.000092658 0.000234698 20 1 -0.000352548 -0.000062090 -0.000168388 21 1 0.000040701 -0.000040384 -0.000206417 22 1 -0.000213043 -0.000060054 -0.000056790 23 1 0.000212059 0.000061005 0.000106804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002022184 RMS 0.000392796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001149204 RMS 0.000156924 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00033 0.00301 0.00406 0.00483 Eigenvalues --- 0.01344 0.01444 0.01500 0.01602 0.02304 Eigenvalues --- 0.02375 0.02529 0.02837 0.03216 0.03515 Eigenvalues --- 0.03609 0.04079 0.04362 0.04645 0.05187 Eigenvalues --- 0.05190 0.05473 0.07199 0.07202 0.07503 Eigenvalues --- 0.07547 0.07945 0.08524 0.09191 0.09450 Eigenvalues --- 0.09550 0.10144 0.10659 0.10962 0.11801 Eigenvalues --- 0.11866 0.12634 0.14560 0.18580 0.18978 Eigenvalues --- 0.23124 0.25512 0.25793 0.25869 0.28648 Eigenvalues --- 0.29192 0.29885 0.30411 0.31507 0.31908 Eigenvalues --- 0.31969 0.32751 0.33968 0.35267 0.35272 Eigenvalues --- 0.35972 0.36064 0.37328 0.38792 0.39094 Eigenvalues --- 0.41531 0.41591 0.43836 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D40 D49 1 -0.56259 -0.56098 0.17488 -0.17428 0.15658 D46 R9 D7 D12 D67 1 -0.15616 0.12380 0.11868 -0.11659 -0.11250 RFO step: Lambda0=1.245660880D-07 Lambda=-1.66835587D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03154118 RMS(Int)= 0.00061622 Iteration 2 RMS(Cart)= 0.00077270 RMS(Int)= 0.00016369 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00016369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66729 0.00000 0.00000 -0.00002 -0.00005 2.66724 R2 2.05403 0.00005 0.00000 0.00023 0.00023 2.05426 R3 2.61513 -0.00044 0.00000 -0.00176 -0.00177 2.61336 R4 2.61086 0.00055 0.00000 0.00195 0.00193 2.61279 R5 2.05450 -0.00004 0.00000 -0.00018 -0.00018 2.05432 R6 4.35954 0.00009 0.00000 -0.00864 -0.00865 4.35090 R7 2.86155 0.00013 0.00000 0.00056 0.00059 2.86214 R8 2.05735 0.00002 0.00000 0.00036 0.00036 2.05771 R9 2.61381 0.00023 0.00000 0.00055 0.00041 2.61421 R10 2.63136 -0.00018 0.00000 0.00027 0.00025 2.63160 R11 2.04305 -0.00002 0.00000 0.00042 0.00042 2.04347 R12 2.63597 -0.00115 0.00000 -0.00353 -0.00357 2.63240 R13 4.33573 0.00013 0.00000 0.01095 0.01094 4.34667 R14 2.04400 -0.00004 0.00000 -0.00041 -0.00041 2.04360 R15 2.68627 -0.00041 0.00000 -0.00145 -0.00137 2.68490 R16 2.68318 0.00012 0.00000 0.00081 0.00088 2.68406 R17 2.05819 -0.00002 0.00000 -0.00036 -0.00036 2.05783 R18 2.86290 0.00008 0.00000 -0.00056 -0.00053 2.86237 R19 2.07572 0.00007 0.00000 0.00048 0.00048 2.07621 R20 2.07646 -0.00002 0.00000 -0.00080 -0.00080 2.07566 R21 2.94372 -0.00035 0.00000 -0.00031 -0.00023 2.94349 R22 2.07686 -0.00004 0.00000 -0.00049 -0.00049 2.07637 R23 2.07450 0.00005 0.00000 0.00090 0.00090 2.07540 R24 2.06694 -0.00012 0.00000 -0.00034 -0.00034 2.06659 R25 2.08712 0.00002 0.00000 0.00008 0.00008 2.08719 A1 2.09046 -0.00006 0.00000 -0.00025 -0.00016 2.09030 A2 2.06899 0.00015 0.00000 0.00018 -0.00003 2.06896 A3 2.09432 -0.00007 0.00000 0.00200 0.00209 2.09640 A4 2.06837 -0.00017 0.00000 0.00073 0.00053 2.06890 A5 2.09014 0.00006 0.00000 -0.00002 0.00008 2.09022 A6 2.09876 0.00010 0.00000 -0.00186 -0.00176 2.09700 A7 1.69968 -0.00009 0.00000 -0.00101 -0.00087 1.69881 A8 2.09727 -0.00006 0.00000 0.00779 0.00753 2.10481 A9 2.07927 0.00005 0.00000 -0.00193 -0.00193 2.07734 A10 1.65556 0.00010 0.00000 -0.00989 -0.01009 1.64546 A11 1.72773 0.00007 0.00000 0.00725 0.00730 1.73503 A12 2.02829 -0.00001 0.00000 -0.00427 -0.00401 2.02428 A13 1.86420 0.00004 0.00000 0.00383 0.00353 1.86773 A14 1.76918 0.00017 0.00000 0.01417 0.01433 1.78351 A15 1.54780 0.00005 0.00000 -0.00209 -0.00194 1.54585 A16 1.90519 -0.00003 0.00000 -0.00296 -0.00292 1.90227 A17 2.22478 -0.00006 0.00000 -0.00330 -0.00343 2.22135 A18 2.03378 -0.00004 0.00000 -0.00120 -0.00123 2.03254 A19 1.89751 0.00026 0.00000 0.00350 0.00357 1.90109 A20 1.87195 -0.00010 0.00000 -0.00268 -0.00298 1.86897 A21 2.21779 0.00001 0.00000 0.00284 0.00270 2.22050 A22 1.79884 -0.00013 0.00000 -0.01141 -0.01125 1.78759 A23 2.03116 -0.00013 0.00000 0.00102 0.00099 2.03214 A24 1.54573 -0.00006 0.00000 -0.00037 -0.00022 1.54550 A25 1.84730 -0.00035 0.00000 0.00012 0.00004 1.84735 A26 1.85016 -0.00027 0.00000 -0.00218 -0.00227 1.84789 A27 1.69685 0.00002 0.00000 0.00170 0.00184 1.69870 A28 2.07424 0.00001 0.00000 0.00246 0.00245 2.07669 A29 2.11447 -0.00005 0.00000 -0.00709 -0.00734 2.10713 A30 1.74562 -0.00013 0.00000 -0.00847 -0.00840 1.73722 A31 1.63172 0.00007 0.00000 0.01071 0.01049 1.64220 A32 2.01998 0.00005 0.00000 0.00287 0.00315 2.02313 A33 1.89302 -0.00006 0.00000 -0.00644 -0.00616 1.88686 A34 1.91823 0.00002 0.00000 0.00360 0.00388 1.92212 A35 1.96644 0.00020 0.00000 0.00343 0.00252 1.96897 A36 1.83602 0.00006 0.00000 0.00209 0.00196 1.83798 A37 1.90744 -0.00010 0.00000 -0.00197 -0.00168 1.90577 A38 1.93755 -0.00012 0.00000 -0.00104 -0.00080 1.93675 A39 1.96954 -0.00008 0.00000 0.00072 -0.00018 1.96936 A40 1.87963 0.00010 0.00000 0.00514 0.00540 1.88503 A41 1.92802 0.00002 0.00000 -0.00484 -0.00454 1.92349 A42 1.90456 -0.00004 0.00000 0.00051 0.00079 1.90535 A43 1.93630 0.00002 0.00000 0.00007 0.00032 1.93662 A44 1.84019 0.00000 0.00000 -0.00151 -0.00164 1.83854 A45 1.87198 0.00036 0.00000 0.00084 0.00085 1.87283 A46 1.91144 -0.00006 0.00000 0.00048 0.00046 1.91190 A47 1.91743 -0.00008 0.00000 0.00047 0.00048 1.91791 A48 1.91459 -0.00030 0.00000 -0.00201 -0.00204 1.91255 A49 1.91709 0.00012 0.00000 0.00075 0.00077 1.91786 A50 1.93039 -0.00003 0.00000 -0.00049 -0.00049 1.92990 D1 -2.91059 -0.00004 0.00000 0.01486 0.01484 -2.89575 D2 -0.01091 -0.00002 0.00000 0.00935 0.00935 -0.00156 D3 -0.02713 0.00004 0.00000 0.02343 0.02343 -0.00370 D4 2.87255 0.00005 0.00000 0.01792 0.01793 2.89048 D5 -1.14213 -0.00011 0.00000 -0.00887 -0.00875 -1.15089 D6 -2.98629 0.00002 0.00000 -0.00063 -0.00068 -2.98696 D7 0.57752 -0.00003 0.00000 0.00338 0.00321 0.58073 D8 1.74074 -0.00003 0.00000 -0.00062 -0.00048 1.74026 D9 -0.10341 0.00010 0.00000 0.00762 0.00760 -0.09582 D10 -2.82279 0.00005 0.00000 0.01163 0.01148 -2.81131 D11 1.16255 0.00001 0.00000 -0.00893 -0.00903 1.15353 D12 -0.58319 -0.00003 0.00000 0.00154 0.00169 -0.58150 D13 2.98877 0.00005 0.00000 -0.00154 -0.00150 2.98728 D14 -1.73589 0.00000 0.00000 -0.00365 -0.00378 -1.73967 D15 2.80154 -0.00004 0.00000 0.00682 0.00695 2.80849 D16 0.09032 0.00004 0.00000 0.00374 0.00376 0.09408 D17 -0.96310 0.00000 0.00000 -0.02884 -0.02896 -0.99206 D18 1.03063 0.00005 0.00000 -0.02477 -0.02477 1.00587 D19 3.06937 0.00003 0.00000 -0.02538 -0.02534 3.04403 D20 1.15399 -0.00006 0.00000 -0.02306 -0.02343 1.13057 D21 -3.13545 -0.00002 0.00000 -0.01899 -0.01923 3.12850 D22 -1.09672 -0.00003 0.00000 -0.01959 -0.01980 -1.11652 D23 -3.07786 -0.00004 0.00000 -0.02836 -0.02853 -3.10640 D24 -1.08413 0.00000 0.00000 -0.02429 -0.02434 -1.10847 D25 0.95461 -0.00001 0.00000 -0.02489 -0.02491 0.92970 D26 0.61516 -0.00004 0.00000 -0.05570 -0.05568 0.55948 D27 -1.48798 -0.00001 0.00000 -0.06026 -0.06023 -1.54821 D28 2.79397 -0.00007 0.00000 -0.05880 -0.05889 2.73508 D29 -1.15553 0.00002 0.00000 -0.05007 -0.04996 -1.20550 D30 3.02451 0.00005 0.00000 -0.05463 -0.05451 2.97000 D31 1.02328 -0.00001 0.00000 -0.05317 -0.05317 0.97010 D32 -2.94472 -0.00011 0.00000 -0.05226 -0.05220 -2.99692 D33 1.23532 -0.00007 0.00000 -0.05682 -0.05675 1.17857 D34 -0.76591 -0.00014 0.00000 -0.05536 -0.05541 -0.82133 D35 1.89452 -0.00002 0.00000 0.02149 0.02157 1.91610 D36 -0.03940 0.00006 0.00000 0.03432 0.03432 -0.00508 D37 -1.81335 0.00022 0.00000 0.03570 0.03584 -1.77751 D38 -0.00509 -0.00021 0.00000 0.00475 0.00475 -0.00034 D39 -1.93902 -0.00014 0.00000 0.01758 0.01750 -1.92152 D40 2.57022 0.00003 0.00000 0.01896 0.01902 2.58924 D41 -2.61517 0.00006 0.00000 0.02039 0.02033 -2.59484 D42 1.73409 0.00013 0.00000 0.03321 0.03308 1.76717 D43 -0.03986 0.00029 0.00000 0.03460 0.03460 -0.00526 D44 -2.14250 0.00001 0.00000 -0.01478 -0.01458 -2.15708 D45 -0.17959 0.00012 0.00000 -0.00506 -0.00508 -0.18467 D46 2.49569 -0.00013 0.00000 -0.01941 -0.01944 2.47624 D47 0.18801 0.00018 0.00000 -0.00274 -0.00271 0.18530 D48 2.17049 0.00011 0.00000 -0.00973 -0.00994 2.16055 D49 -2.45542 -0.00006 0.00000 -0.01579 -0.01576 -2.47118 D50 1.03049 0.00007 0.00000 -0.02985 -0.02973 1.00076 D51 -3.13947 0.00006 0.00000 -0.02895 -0.02879 3.11493 D52 -1.09905 0.00010 0.00000 -0.02489 -0.02454 -1.12359 D53 -0.97053 -0.00012 0.00000 -0.02759 -0.02757 -0.99811 D54 1.14269 -0.00013 0.00000 -0.02669 -0.02663 1.11606 D55 -3.10008 -0.00009 0.00000 -0.02262 -0.02238 -3.12245 D56 -3.00855 0.00004 0.00000 -0.02754 -0.02757 -3.03611 D57 -0.89532 0.00003 0.00000 -0.02664 -0.02662 -0.92195 D58 1.14510 0.00007 0.00000 -0.02257 -0.02237 1.12272 D59 0.29404 0.00004 0.00000 0.00365 0.00370 0.29775 D60 2.37072 -0.00015 0.00000 0.00199 0.00201 2.37273 D61 -1.78895 -0.00028 0.00000 0.00199 0.00201 -1.78695 D62 -0.29759 -0.00020 0.00000 -0.00040 -0.00044 -0.29804 D63 -2.37224 -0.00017 0.00000 -0.00035 -0.00036 -2.37260 D64 1.78562 -0.00001 0.00000 0.00108 0.00107 1.78669 D65 1.62888 -0.00010 0.00000 -0.06141 -0.06143 1.56745 D66 -2.65577 -0.00005 0.00000 -0.06055 -0.06044 -2.71621 D67 -0.48508 -0.00006 0.00000 -0.05670 -0.05670 -0.54178 D68 -2.89840 -0.00005 0.00000 -0.05394 -0.05406 -2.95247 D69 -0.89987 0.00000 0.00000 -0.05308 -0.05307 -0.95294 D70 1.27082 0.00000 0.00000 -0.04923 -0.04933 1.22149 D71 -1.10287 -0.00015 0.00000 -0.05752 -0.05760 -1.16046 D72 0.89567 -0.00010 0.00000 -0.05665 -0.05661 0.83906 D73 3.06636 -0.00010 0.00000 -0.05281 -0.05286 3.01349 D74 -0.08858 0.00003 0.00000 0.07650 0.07652 -0.01206 D75 2.00025 0.00007 0.00000 0.08379 0.08375 2.08400 D76 -2.26287 0.00006 0.00000 0.08230 0.08240 -2.18047 D77 -2.19430 0.00005 0.00000 0.08377 0.08382 -2.11047 D78 -0.10547 0.00010 0.00000 0.09105 0.09105 -0.01442 D79 1.91460 0.00008 0.00000 0.08956 0.08971 2.00430 D80 2.07145 0.00010 0.00000 0.08298 0.08289 2.15435 D81 -2.12290 0.00015 0.00000 0.09027 0.09012 -2.03278 D82 -0.10284 0.00013 0.00000 0.08878 0.08878 -0.01406 Item Value Threshold Converged? Maximum Force 0.001149 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.148767 0.001800 NO RMS Displacement 0.031526 0.001200 NO Predicted change in Energy=-9.531740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786940 -0.705019 1.529862 2 6 0 0.783250 0.706419 1.528488 3 6 0 1.106251 1.366686 0.357427 4 6 0 -0.716379 0.688146 -0.874898 5 6 0 -0.716843 -0.695223 -0.868730 6 1 0 0.314527 1.245607 2.347852 7 1 0 0.322354 -1.245109 2.350947 8 8 0 -1.780650 1.145157 -0.101749 9 8 0 -1.781913 -1.143176 -0.090632 10 6 0 1.109117 -1.366097 0.358676 11 1 0 0.974082 -2.445443 0.307667 12 6 0 2.113164 -0.777970 -0.611022 13 1 0 3.111210 -1.143410 -0.332707 14 1 0 1.933838 -1.166337 -1.622694 15 6 0 2.118027 0.779638 -0.604671 16 6 0 -2.578749 0.002466 0.173812 17 1 0 -2.874568 0.008089 1.226622 18 1 0 -3.469241 -0.000320 -0.479582 19 1 0 -0.390477 -1.353085 -1.662570 20 1 0 -0.385624 1.339383 -1.672286 21 1 0 3.114413 1.136099 -0.308973 22 1 0 1.955386 1.177136 -1.615465 23 1 0 0.966311 2.445187 0.303178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411443 0.000000 3 C 2.401775 1.382629 0.000000 4 C 3.159707 2.832928 2.302395 0.000000 5 C 2.831025 3.156189 3.013071 1.383382 0.000000 6 H 2.167308 1.087099 2.145525 3.429234 3.895759 7 H 1.087068 2.167332 3.377882 3.901604 3.427626 8 O 3.560593 3.069812 2.931572 1.392585 2.259854 9 O 3.068712 3.552832 3.852487 2.259242 1.393008 10 C 1.382932 2.402077 2.732785 3.012317 2.300158 11 H 2.134914 3.385417 3.814743 3.751732 2.703036 12 C 2.519440 2.923967 2.559554 3.197724 2.842921 13 H 3.010579 3.507893 3.285838 4.277734 3.891296 14 H 3.386266 3.842007 3.319938 3.319933 2.795804 15 C 2.920998 2.517411 1.514579 2.848728 3.206467 16 C 3.696927 3.692389 3.933705 2.244633 2.245074 17 H 3.742609 3.736097 4.295137 3.088146 3.088838 18 H 4.759154 4.755576 4.848135 2.865050 2.865314 19 H 3.463802 3.975178 3.703746 2.212071 1.081424 20 H 3.975957 3.465813 2.519160 1.081358 2.212471 21 H 3.491154 2.999201 2.128374 3.898192 4.283175 22 H 3.847188 3.388202 2.156215 2.815294 3.347260 23 H 3.385369 2.134996 1.088894 2.703054 3.750806 6 7 8 9 10 6 H 0.000000 7 H 2.490730 0.000000 8 O 3.224966 4.018920 0.000000 9 O 4.005939 3.224848 2.288360 0.000000 10 C 3.377751 2.145409 3.856053 2.934217 0.000000 11 H 4.268631 2.457751 4.544070 3.074093 1.088955 12 C 4.010598 3.492632 4.372592 3.946620 1.514700 13 H 4.551290 3.871700 5.405662 4.899108 2.129783 14 H 4.919846 4.288695 4.631814 4.019273 2.155433 15 C 3.491008 4.007458 3.947939 4.378468 2.559320 16 C 3.826604 3.835721 1.420788 1.420343 3.937957 17 H 3.599852 3.613160 2.062558 2.062635 4.302496 18 H 4.885040 4.892606 2.075142 2.074723 4.850710 19 H 4.830498 4.077757 3.257292 2.109773 2.516820 20 H 4.081729 4.833966 2.109599 3.257967 3.698470 21 H 3.861356 4.532208 4.899456 5.405254 3.275355 22 H 4.290104 4.926102 4.031169 4.655789 3.328879 23 H 2.458558 4.269230 3.065916 4.536978 3.814362 11 12 13 14 15 11 H 0.000000 12 C 2.218550 0.000000 13 H 2.583155 1.098682 0.000000 14 H 2.506698 1.098393 1.746653 0.000000 15 C 3.541486 1.557628 2.181397 2.203887 0.000000 16 C 4.316570 4.820694 5.826254 4.995696 4.823872 17 H 4.655792 5.373294 6.291820 5.711273 5.373539 18 H 5.132397 5.637842 6.680611 5.644428 5.642832 19 H 2.633837 2.775739 3.751575 2.332146 3.458359 20 H 4.482624 3.442877 4.492947 3.414820 2.778737 21 H 4.217665 2.181144 2.279634 2.901867 1.098766 22 H 4.217164 2.203687 2.892461 2.343584 1.098253 23 H 4.890637 3.541154 4.228826 4.205734 2.219164 16 17 18 19 20 16 C 0.000000 17 H 1.093594 0.000000 18 H 1.104494 1.806886 0.000000 19 H 3.162017 4.046100 3.564859 0.000000 20 H 3.163104 4.046091 3.567358 2.692489 0.000000 21 H 5.824972 6.284771 6.683192 4.506940 3.761675 22 H 5.013955 5.724734 5.665970 3.450697 2.347313 23 H 4.307096 4.641610 5.125167 4.486859 2.636851 21 22 23 21 H 0.000000 22 H 1.746983 0.000000 23 H 2.588973 2.503480 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 -0.816217 0.708120 1.465996 2 6 0 -0.812277 -0.703317 1.467738 3 6 0 -1.101327 -1.366141 0.289274 4 6 0 0.755925 -0.689838 -0.891509 5 6 0 0.756003 0.693541 -0.888279 6 1 0 -0.367258 -1.240661 2.301406 7 1 0 -0.375546 1.250054 2.298963 8 8 0 1.797564 -1.144978 -0.087066 9 8 0 1.798162 1.143373 -0.080797 10 6 0 -1.104640 1.366638 0.284612 11 1 0 -0.968354 2.445901 0.235212 12 6 0 -2.080262 0.776236 -0.712335 13 1 0 -3.085963 1.142056 -0.463651 14 1 0 -1.871941 1.162489 -1.719250 15 6 0 -2.085072 -0.781356 -0.702806 16 6 0 2.587226 -0.001534 0.208923 17 1 0 2.852611 -0.004856 1.269822 18 1 0 3.496161 0.000050 -0.418567 19 1 0 0.452530 1.349643 -1.692587 20 1 0 0.448363 -1.342840 -1.696698 21 1 0 -3.089505 -1.137397 -0.435158 22 1 0 -1.893336 -1.180968 -1.707648 23 1 0 -0.959722 -2.444725 0.241375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531297 0.9988294 0.9272783 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 649.1087851324 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004599 0.000346 0.000715 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584671 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013314 -0.000031675 -0.000086591 2 6 -0.000022086 -0.000012265 0.000071417 3 6 -0.000023045 0.000013434 -0.000055520 4 6 0.000202508 -0.000007612 0.000013709 5 6 -0.000232034 0.000022599 -0.000069470 6 1 -0.000004977 -0.000004678 -0.000007202 7 1 -0.000004091 -0.000002226 0.000001562 8 8 -0.000111428 -0.000075257 0.000040502 9 8 0.000189288 -0.000053153 0.000035150 10 6 0.000025045 0.000014966 0.000080367 11 1 -0.000027067 0.000006895 -0.000009398 12 6 -0.000047727 -0.000009720 -0.000010790 13 1 -0.000000821 0.000002211 0.000028596 14 1 0.000029277 -0.000005357 0.000000342 15 6 0.000035308 0.000012444 0.000006805 16 6 -0.000013780 0.000126296 -0.000019764 17 1 -0.000002580 -0.000030394 0.000006059 18 1 -0.000007042 0.000029627 -0.000000229 19 1 0.000033740 -0.000000484 0.000017092 20 1 -0.000029571 -0.000013623 -0.000025963 21 1 -0.000003254 0.000012754 -0.000036058 22 1 -0.000033607 -0.000003756 -0.000001085 23 1 0.000034630 0.000008973 0.000020468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232034 RMS 0.000056223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085812 RMS 0.000019425 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00066 0.00309 0.00447 0.00526 Eigenvalues --- 0.01346 0.01445 0.01497 0.01603 0.02305 Eigenvalues --- 0.02390 0.02529 0.02837 0.03215 0.03546 Eigenvalues --- 0.03628 0.04080 0.04363 0.04646 0.05187 Eigenvalues --- 0.05190 0.05474 0.07199 0.07201 0.07504 Eigenvalues --- 0.07545 0.07949 0.08524 0.09195 0.09494 Eigenvalues --- 0.09563 0.10173 0.10660 0.10971 0.11803 Eigenvalues --- 0.11868 0.12647 0.14570 0.18600 0.18981 Eigenvalues --- 0.23124 0.25523 0.25805 0.25892 0.28660 Eigenvalues --- 0.29244 0.29886 0.30413 0.31509 0.31910 Eigenvalues --- 0.31976 0.32756 0.33973 0.35267 0.35272 Eigenvalues --- 0.35974 0.36064 0.37377 0.38792 0.39104 Eigenvalues --- 0.41574 0.41596 0.43838 Eigenvectors required to have negative eigenvalues: R6 R13 D41 D40 D46 1 -0.56300 -0.56063 0.17517 -0.17390 -0.15697 D49 R9 D12 D7 D67 1 0.15589 0.12377 -0.11771 0.11750 -0.11210 RFO step: Lambda0=2.557416907D-09 Lambda=-3.59108575D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00468995 RMS(Int)= 0.00001411 Iteration 2 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00001 0.00000 0.00000 0.00000 2.66724 R2 2.05426 0.00000 0.00000 0.00002 0.00002 2.05428 R3 2.61336 -0.00007 0.00000 -0.00034 -0.00034 2.61302 R4 2.61279 0.00005 0.00000 0.00022 0.00022 2.61301 R5 2.05432 -0.00001 0.00000 -0.00003 -0.00003 2.05429 R6 4.35090 -0.00002 0.00000 -0.00216 -0.00216 4.34874 R7 2.86214 0.00000 0.00000 0.00008 0.00008 2.86222 R8 2.05771 0.00000 0.00000 0.00006 0.00006 2.05777 R9 2.61421 -0.00003 0.00000 -0.00006 -0.00006 2.61415 R10 2.63160 0.00007 0.00000 0.00058 0.00058 2.63219 R11 2.04347 0.00000 0.00000 0.00007 0.00007 2.04354 R12 2.63240 -0.00009 0.00000 -0.00031 -0.00031 2.63209 R13 4.34667 0.00000 0.00000 0.00184 0.00184 4.34851 R14 2.04360 0.00000 0.00000 -0.00005 -0.00005 2.04355 R15 2.68490 -0.00008 0.00000 -0.00056 -0.00055 2.68435 R16 2.68406 0.00008 0.00000 0.00050 0.00051 2.68456 R17 2.05783 0.00000 0.00000 -0.00005 -0.00005 2.05778 R18 2.86237 -0.00001 0.00000 -0.00016 -0.00016 2.86221 R19 2.07621 0.00001 0.00000 0.00008 0.00008 2.07628 R20 2.07566 0.00000 0.00000 -0.00013 -0.00013 2.07553 R21 2.94349 0.00002 0.00000 0.00019 0.00019 2.94368 R22 2.07637 -0.00001 0.00000 -0.00008 -0.00008 2.07628 R23 2.07540 0.00000 0.00000 0.00012 0.00012 2.07552 R24 2.06659 0.00000 0.00000 -0.00001 -0.00001 2.06658 R25 2.08719 0.00001 0.00000 0.00004 0.00004 2.08723 A1 2.09030 -0.00001 0.00000 -0.00006 -0.00005 2.09024 A2 2.06896 0.00002 0.00000 -0.00003 -0.00003 2.06892 A3 2.09640 -0.00001 0.00000 0.00027 0.00027 2.09667 A4 2.06890 -0.00002 0.00000 0.00002 0.00002 2.06891 A5 2.09022 0.00001 0.00000 0.00004 0.00004 2.09026 A6 2.09700 0.00001 0.00000 -0.00030 -0.00030 2.09670 A7 1.69881 -0.00001 0.00000 -0.00006 -0.00006 1.69875 A8 2.10481 0.00000 0.00000 0.00124 0.00124 2.10604 A9 2.07734 0.00000 0.00000 -0.00036 -0.00036 2.07698 A10 1.64546 0.00000 0.00000 -0.00166 -0.00167 1.64380 A11 1.73503 0.00002 0.00000 0.00116 0.00116 1.73619 A12 2.02428 0.00000 0.00000 -0.00063 -0.00062 2.02366 A13 1.86773 0.00002 0.00000 0.00062 0.00062 1.86834 A14 1.78351 0.00000 0.00000 0.00171 0.00172 1.78523 A15 1.54585 0.00001 0.00000 0.00003 0.00004 1.54589 A16 1.90227 -0.00003 0.00000 -0.00068 -0.00067 1.90160 A17 2.22135 0.00000 0.00000 -0.00040 -0.00040 2.22095 A18 2.03254 0.00002 0.00000 -0.00009 -0.00009 2.03245 A19 1.90109 0.00003 0.00000 0.00054 0.00054 1.90163 A20 1.86897 -0.00001 0.00000 -0.00059 -0.00059 1.86838 A21 2.22050 0.00000 0.00000 0.00040 0.00040 2.22090 A22 1.78759 -0.00005 0.00000 -0.00232 -0.00232 1.78528 A23 2.03214 0.00000 0.00000 0.00036 0.00036 2.03250 A24 1.54550 0.00000 0.00000 0.00025 0.00025 1.54575 A25 1.84735 0.00001 0.00000 0.00012 0.00011 1.84746 A26 1.84789 0.00000 0.00000 -0.00050 -0.00050 1.84739 A27 1.69870 0.00000 0.00000 0.00000 0.00000 1.69870 A28 2.07669 -0.00001 0.00000 0.00027 0.00027 2.07696 A29 2.10713 0.00001 0.00000 -0.00097 -0.00097 2.10616 A30 1.73722 -0.00001 0.00000 -0.00105 -0.00105 1.73617 A31 1.64220 0.00000 0.00000 0.00151 0.00151 1.64371 A32 2.02313 0.00000 0.00000 0.00049 0.00050 2.02363 A33 1.88686 -0.00001 0.00000 -0.00087 -0.00087 1.88600 A34 1.92212 0.00000 0.00000 0.00059 0.00060 1.92271 A35 1.96897 0.00001 0.00000 0.00018 0.00016 1.96913 A36 1.83798 0.00000 0.00000 0.00018 0.00018 1.83816 A37 1.90577 0.00000 0.00000 -0.00009 -0.00008 1.90569 A38 1.93675 0.00000 0.00000 -0.00003 -0.00002 1.93673 A39 1.96936 -0.00002 0.00000 -0.00020 -0.00022 1.96914 A40 1.88503 0.00001 0.00000 0.00090 0.00091 1.88594 A41 1.92349 0.00000 0.00000 -0.00076 -0.00075 1.92274 A42 1.90535 0.00001 0.00000 0.00034 0.00035 1.90569 A43 1.93662 0.00001 0.00000 0.00007 0.00008 1.93670 A44 1.83854 0.00000 0.00000 -0.00033 -0.00033 1.83821 A45 1.87283 -0.00001 0.00000 -0.00016 -0.00016 1.87267 A46 1.91190 0.00002 0.00000 0.00043 0.00043 1.91233 A47 1.91791 -0.00001 0.00000 -0.00003 -0.00003 1.91788 A48 1.91255 -0.00002 0.00000 -0.00038 -0.00038 1.91217 A49 1.91786 0.00003 0.00000 0.00005 0.00005 1.91792 A50 1.92990 0.00000 0.00000 0.00008 0.00008 1.92999 D1 -2.89575 0.00000 0.00000 0.00267 0.00267 -2.89307 D2 -0.00156 0.00000 0.00000 0.00153 0.00153 -0.00003 D3 -0.00370 0.00000 0.00000 0.00353 0.00353 -0.00017 D4 2.89048 0.00000 0.00000 0.00239 0.00239 2.89287 D5 -1.15089 -0.00001 0.00000 -0.00130 -0.00130 -1.15219 D6 -2.98696 0.00000 0.00000 -0.00015 -0.00015 -2.98711 D7 0.58073 -0.00001 0.00000 0.00027 0.00027 0.58100 D8 1.74026 -0.00001 0.00000 -0.00049 -0.00049 1.73977 D9 -0.09582 0.00001 0.00000 0.00067 0.00067 -0.09515 D10 -2.81131 -0.00001 0.00000 0.00109 0.00108 -2.81022 D11 1.15353 -0.00001 0.00000 -0.00127 -0.00127 1.15226 D12 -0.58150 0.00000 0.00000 0.00046 0.00046 -0.58104 D13 2.98728 0.00000 0.00000 -0.00004 -0.00004 2.98724 D14 -1.73967 0.00000 0.00000 -0.00017 -0.00018 -1.73985 D15 2.80849 0.00001 0.00000 0.00155 0.00155 2.81004 D16 0.09408 0.00001 0.00000 0.00105 0.00105 0.09513 D17 -0.99206 0.00001 0.00000 -0.00403 -0.00403 -0.99610 D18 1.00587 -0.00002 0.00000 -0.00380 -0.00380 1.00207 D19 3.04403 0.00000 0.00000 -0.00375 -0.00375 3.04028 D20 1.13057 0.00001 0.00000 -0.00310 -0.00311 1.12746 D21 3.12850 -0.00002 0.00000 -0.00287 -0.00288 3.12562 D22 -1.11652 0.00000 0.00000 -0.00282 -0.00283 -1.11935 D23 -3.10640 0.00001 0.00000 -0.00392 -0.00393 -3.11032 D24 -1.10847 -0.00002 0.00000 -0.00369 -0.00370 -1.11216 D25 0.92970 0.00000 0.00000 -0.00364 -0.00365 0.92606 D26 0.55948 -0.00001 0.00000 -0.00853 -0.00853 0.55095 D27 -1.54821 -0.00002 0.00000 -0.00946 -0.00946 -1.55767 D28 2.73508 -0.00001 0.00000 -0.00917 -0.00917 2.72591 D29 -1.20550 0.00000 0.00000 -0.00767 -0.00767 -1.21317 D30 2.97000 0.00000 0.00000 -0.00859 -0.00859 2.96141 D31 0.97010 0.00000 0.00000 -0.00830 -0.00830 0.96180 D32 -2.99692 -0.00001 0.00000 -0.00801 -0.00800 -3.00493 D33 1.17857 -0.00002 0.00000 -0.00893 -0.00893 1.16964 D34 -0.82133 -0.00002 0.00000 -0.00864 -0.00864 -0.82996 D35 1.91610 -0.00004 0.00000 0.00201 0.00201 1.91811 D36 -0.00508 0.00000 0.00000 0.00471 0.00471 -0.00038 D37 -1.77751 0.00001 0.00000 0.00468 0.00468 -1.77283 D38 -0.00034 -0.00004 0.00000 0.00005 0.00005 -0.00029 D39 -1.92152 0.00001 0.00000 0.00275 0.00275 -1.91877 D40 2.58924 0.00001 0.00000 0.00272 0.00272 2.59196 D41 -2.59484 -0.00001 0.00000 0.00239 0.00239 -2.59245 D42 1.76717 0.00003 0.00000 0.00509 0.00509 1.77225 D43 -0.00526 0.00004 0.00000 0.00506 0.00506 -0.00020 D44 -2.15708 0.00001 0.00000 -0.00248 -0.00248 -2.15956 D45 -0.18467 0.00001 0.00000 -0.00124 -0.00125 -0.18592 D46 2.47624 -0.00001 0.00000 -0.00338 -0.00338 2.47286 D47 0.18530 0.00003 0.00000 0.00107 0.00107 0.18636 D48 2.16055 0.00001 0.00000 -0.00047 -0.00047 2.16008 D49 -2.47118 -0.00001 0.00000 -0.00129 -0.00129 -2.47246 D50 1.00076 0.00001 0.00000 -0.00400 -0.00399 0.99676 D51 3.11493 0.00000 0.00000 -0.00398 -0.00398 3.11095 D52 -1.12359 0.00000 0.00000 -0.00330 -0.00330 -1.12689 D53 -0.99811 0.00000 0.00000 -0.00336 -0.00336 -1.00147 D54 1.11606 -0.00001 0.00000 -0.00334 -0.00334 1.11272 D55 -3.12245 -0.00001 0.00000 -0.00267 -0.00266 -3.12512 D56 -3.03611 0.00000 0.00000 -0.00360 -0.00360 -3.03971 D57 -0.92195 0.00000 0.00000 -0.00358 -0.00358 -0.92553 D58 1.12272 0.00000 0.00000 -0.00291 -0.00290 1.11982 D59 0.29775 0.00000 0.00000 0.00193 0.00193 0.29968 D60 2.37273 -0.00002 0.00000 0.00162 0.00162 2.37435 D61 -1.78695 -0.00002 0.00000 0.00198 0.00198 -1.78497 D62 -0.29804 -0.00002 0.00000 -0.00181 -0.00181 -0.29985 D63 -2.37260 -0.00003 0.00000 -0.00202 -0.00202 -2.37462 D64 1.78669 -0.00003 0.00000 -0.00191 -0.00192 1.78477 D65 1.56745 0.00000 0.00000 -0.00892 -0.00892 1.55853 D66 -2.71621 0.00000 0.00000 -0.00887 -0.00887 -2.72508 D67 -0.54178 0.00000 0.00000 -0.00833 -0.00833 -0.55011 D68 -2.95247 0.00000 0.00000 -0.00816 -0.00817 -2.96063 D69 -0.95294 -0.00001 0.00000 -0.00812 -0.00812 -0.96106 D70 1.22149 0.00000 0.00000 -0.00757 -0.00757 1.21391 D71 -1.16046 -0.00001 0.00000 -0.00848 -0.00848 -1.16894 D72 0.83906 -0.00001 0.00000 -0.00843 -0.00843 0.83063 D73 3.01349 -0.00001 0.00000 -0.00788 -0.00788 3.00561 D74 -0.01206 0.00000 0.00000 0.01149 0.01149 -0.00057 D75 2.08400 0.00001 0.00000 0.01274 0.01273 2.09673 D76 -2.18047 0.00001 0.00000 0.01258 0.01258 -2.16788 D77 -2.11047 0.00001 0.00000 0.01253 0.01253 -2.09794 D78 -0.01442 0.00001 0.00000 0.01378 0.01378 -0.00064 D79 2.00430 0.00002 0.00000 0.01362 0.01363 2.01793 D80 2.15435 0.00001 0.00000 0.01238 0.01238 2.16672 D81 -2.03278 0.00001 0.00000 0.01363 0.01362 -2.01916 D82 -0.01406 0.00002 0.00000 0.01347 0.01347 -0.00059 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.023249 0.001800 NO RMS Displacement 0.004690 0.001200 NO Predicted change in Energy=-1.800111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785273 -0.705133 1.529626 2 6 0 0.785342 0.706310 1.528924 3 6 0 1.107981 1.366349 0.357496 4 6 0 -0.716373 0.691202 -0.872006 5 6 0 -0.716720 -0.692148 -0.870958 6 1 0 0.318643 1.246384 2.348836 7 1 0 0.318540 -1.244329 2.350094 8 8 0 -1.780780 1.144471 -0.096291 9 8 0 -1.781079 -1.143731 -0.094280 10 6 0 1.107643 -1.366385 0.358805 11 1 0 0.970063 -2.445334 0.306790 12 6 0 2.115278 -0.779480 -0.607772 13 1 0 3.112545 -1.140839 -0.321298 14 1 0 1.943537 -1.172694 -1.618813 15 6 0 2.115783 0.778249 -0.608189 16 6 0 -2.578866 0.000782 0.173597 17 1 0 -2.876170 0.001663 1.225995 18 1 0 -3.468395 0.000368 -0.481148 19 1 0 -0.388636 -1.347368 -1.666238 20 1 0 -0.387816 1.345093 -1.668181 21 1 0 3.113100 1.139122 -0.321276 22 1 0 1.944894 1.171000 -1.619548 23 1 0 0.970640 2.445273 0.304387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411443 0.000000 3 C 2.401888 1.382747 0.000000 4 C 3.157931 2.831932 2.301253 0.000000 5 C 2.831775 3.157737 3.012646 1.383350 0.000000 6 H 2.167318 1.087081 2.145433 3.428310 3.898327 7 H 1.087079 2.167307 3.377766 3.898623 3.428096 8 O 3.556581 3.068924 2.932592 1.392893 2.259535 9 O 3.068485 3.555835 3.853735 2.259522 1.392844 10 C 1.382751 2.401900 2.732734 3.012573 2.301133 11 H 2.134895 3.385350 3.814514 3.751198 2.702960 12 C 2.518513 2.922630 2.559485 3.201713 2.845541 13 H 3.005322 3.500166 3.281010 4.280218 3.894447 14 H 3.387160 3.844518 3.324257 3.332709 2.804849 15 C 2.922487 2.518432 1.514620 2.845748 3.202216 16 C 3.695208 3.694939 3.935916 2.244738 2.244735 17 H 3.741379 3.740985 4.300014 3.088980 3.088982 18 H 4.757587 4.757418 4.848964 2.864202 2.864131 19 H 3.464690 3.975535 3.701300 2.212235 1.081399 20 H 3.975618 3.464942 2.518180 1.081396 2.212260 21 H 3.499413 3.004833 2.129052 3.894714 4.280563 22 H 3.844723 3.387237 2.155757 2.805595 3.334051 23 H 3.385355 2.134904 1.088927 2.703086 3.751270 6 7 8 9 10 6 H 0.000000 7 H 2.490714 0.000000 8 O 3.224378 4.012271 0.000000 9 O 4.011272 3.223893 2.288203 0.000000 10 C 3.377767 2.145418 3.854154 2.932504 0.000000 11 H 4.268851 2.458046 4.540520 3.069822 1.088928 12 C 4.009183 3.491894 4.375210 3.946891 1.514614 13 H 4.542504 3.866978 5.405359 4.898888 2.129094 14 H 4.922851 4.289286 4.643044 4.024649 2.155738 15 C 3.491828 4.009033 3.947070 4.375345 2.559468 16 C 3.831286 3.831762 1.420495 1.420610 3.936216 17 H 3.607899 3.608638 2.062603 2.062590 4.300505 18 H 4.889072 4.889385 2.074881 2.075010 4.849089 19 H 4.832041 4.079417 3.257616 2.109838 2.517938 20 H 4.079860 4.832244 2.109842 3.257697 3.700971 21 H 3.866522 4.541655 4.899052 5.405177 3.280539 22 H 4.289342 4.923099 4.025129 4.644061 3.324635 23 H 2.458090 4.268878 3.069681 4.540027 3.814508 11 12 13 14 15 11 H 0.000000 12 C 2.218786 0.000000 13 H 2.585814 1.098722 0.000000 14 H 2.505037 1.098324 1.746751 0.000000 15 C 3.541377 1.557728 2.181454 2.203907 0.000000 16 C 4.312322 4.822274 5.825838 5.004189 4.822383 17 H 4.650403 5.374703 6.290003 5.718533 5.374655 18 H 5.128569 5.639290 6.681069 5.653261 5.639529 19 H 2.635229 2.777127 3.756300 2.339186 3.451062 20 H 4.484606 3.450182 4.499610 3.431749 2.777212 21 H 4.223198 2.181459 2.279962 2.897581 1.098722 22 H 4.211764 2.203882 2.897148 2.343695 1.098319 23 H 4.890608 3.541364 4.223676 4.211284 2.218810 16 17 18 19 20 16 C 0.000000 17 H 1.093586 0.000000 18 H 1.104515 1.806950 0.000000 19 H 3.162216 4.046322 3.564512 0.000000 20 H 3.162281 4.046352 3.564730 2.692462 0.000000 21 H 5.825736 6.289612 6.681198 4.500413 3.756727 22 H 5.004916 5.719014 5.654205 3.433617 2.339703 23 H 4.311802 4.649574 5.128319 4.484988 2.635683 21 22 23 21 H 0.000000 22 H 1.746778 0.000000 23 H 2.586043 2.504889 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 -0.814306 0.706103 1.466694 2 6 0 -0.814064 -0.705340 1.467054 3 6 0 -1.102848 -1.366327 0.287355 4 6 0 0.755867 -0.691684 -0.889845 5 6 0 0.755898 0.691667 -0.889829 6 1 0 -0.370952 -1.244694 2.300417 7 1 0 -0.371400 1.246019 2.299800 8 8 0 1.797691 -1.144130 -0.083590 9 8 0 1.797459 1.144074 -0.083295 10 6 0 -1.103112 1.366407 0.286614 11 1 0 -0.964320 2.445348 0.237752 12 6 0 -2.082499 0.778549 -0.708012 13 1 0 -3.087644 1.139895 -0.450521 14 1 0 -1.881922 1.171047 -1.714010 15 6 0 -2.082670 -0.779179 -0.707270 16 6 0 2.587474 -0.000057 0.208207 17 1 0 2.854483 -0.000083 1.268696 18 1 0 3.495409 0.000071 -0.420766 19 1 0 0.450616 1.346218 -1.694682 20 1 0 0.450408 -1.346244 -1.694619 21 1 0 -3.087728 -1.140066 -0.448797 22 1 0 -1.882773 -1.172647 -1.713018 23 1 0 -0.963817 -2.445259 0.239019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532124 0.9989025 0.9273355 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 649.1210523086 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000408 -0.000016 0.000024 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586499 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011340 -0.000000431 0.000001116 2 6 -0.000010044 0.000000775 -0.000000088 3 6 0.000007175 0.000023020 -0.000000710 4 6 -0.000054571 0.000016269 0.000003778 5 6 -0.000025645 -0.000017307 -0.000005426 6 1 -0.000000450 -0.000001025 -0.000000395 7 1 0.000000697 -0.000000242 0.000000184 8 8 0.000061547 0.000016270 0.000017404 9 8 0.000005569 0.000028325 0.000014335 10 6 0.000006232 -0.000025427 0.000000870 11 1 0.000001377 -0.000000764 0.000003415 12 6 0.000006069 0.000028297 -0.000004694 13 1 0.000002611 0.000009513 0.000004058 14 1 -0.000002498 0.000007644 -0.000003990 15 6 -0.000003713 -0.000027793 -0.000008209 16 6 0.000012518 -0.000038813 -0.000030432 17 1 0.000004536 0.000004741 0.000000940 18 1 -0.000004487 -0.000005827 0.000005651 19 1 0.000003714 0.000001640 0.000001693 20 1 -0.000001014 -0.000003236 -0.000000291 21 1 0.000003350 -0.000009138 0.000002376 22 1 -0.000001007 -0.000006945 -0.000003860 23 1 -0.000000624 0.000000454 0.000002274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061547 RMS 0.000015219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041939 RMS 0.000007694 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00066 0.00308 0.00439 0.00534 Eigenvalues --- 0.01346 0.01446 0.01497 0.01604 0.02308 Eigenvalues --- 0.02394 0.02530 0.02832 0.03210 0.03544 Eigenvalues --- 0.03629 0.04080 0.04363 0.04644 0.05183 Eigenvalues --- 0.05189 0.05473 0.07120 0.07201 0.07504 Eigenvalues --- 0.07520 0.07951 0.08524 0.09182 0.09497 Eigenvalues --- 0.09568 0.10179 0.10658 0.10972 0.11803 Eigenvalues --- 0.11868 0.12648 0.14570 0.18600 0.18974 Eigenvalues --- 0.23119 0.25516 0.25808 0.25892 0.28661 Eigenvalues --- 0.29240 0.29886 0.30413 0.31509 0.31910 Eigenvalues --- 0.31957 0.32761 0.33978 0.35267 0.35272 Eigenvalues --- 0.35974 0.36064 0.37407 0.38792 0.39110 Eigenvalues --- 0.41574 0.41592 0.43838 Eigenvectors required to have negative eigenvalues: R6 R13 D41 D40 D46 1 -0.56470 -0.55959 0.17485 -0.17364 -0.15735 D49 R9 D12 D7 D42 1 0.15604 0.12348 -0.11787 0.11683 0.11249 RFO step: Lambda0=1.662184064D-09 Lambda=-1.05324422D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045934 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00001 0.00000 0.00000 0.00000 2.66724 R2 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R3 2.61302 0.00001 0.00000 0.00004 0.00004 2.61306 R4 2.61301 0.00001 0.00000 0.00004 0.00004 2.61305 R5 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R6 4.34874 0.00000 0.00000 -0.00010 -0.00010 4.34864 R7 2.86222 0.00001 0.00000 0.00001 0.00001 2.86223 R8 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R9 2.61415 0.00001 0.00000 0.00008 0.00008 2.61423 R10 2.63219 -0.00004 0.00000 -0.00012 -0.00012 2.63207 R11 2.04354 0.00000 0.00000 0.00001 0.00001 2.04355 R12 2.63209 -0.00002 0.00000 0.00003 0.00003 2.63213 R13 4.34851 0.00000 0.00000 -0.00025 -0.00025 4.34826 R14 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R15 2.68435 0.00002 0.00000 0.00014 0.00014 2.68448 R16 2.68456 -0.00003 0.00000 -0.00021 -0.00021 2.68435 R17 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R18 2.86221 0.00001 0.00000 0.00003 0.00003 2.86224 R19 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R20 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R21 2.94368 -0.00003 0.00000 -0.00011 -0.00011 2.94357 R22 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R24 2.06658 0.00000 0.00000 -0.00002 -0.00002 2.06656 R25 2.08723 0.00000 0.00000 0.00001 0.00001 2.08724 A1 2.09024 0.00000 0.00000 0.00000 0.00000 2.09025 A2 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A3 2.09667 0.00000 0.00000 0.00003 0.00003 2.09669 A4 2.06891 0.00000 0.00000 0.00003 0.00003 2.06895 A5 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A6 2.09670 0.00000 0.00000 -0.00003 -0.00003 2.09667 A7 1.69875 -0.00001 0.00000 -0.00024 -0.00024 1.69851 A8 2.10604 0.00000 0.00000 0.00006 0.00006 2.10610 A9 2.07698 0.00000 0.00000 -0.00001 -0.00001 2.07697 A10 1.64380 0.00001 0.00000 0.00003 0.00003 1.64382 A11 1.73619 0.00000 0.00000 0.00008 0.00008 1.73628 A12 2.02366 0.00001 0.00000 0.00002 0.00002 2.02368 A13 1.86834 0.00000 0.00000 -0.00001 -0.00001 1.86834 A14 1.78523 -0.00002 0.00000 -0.00020 -0.00020 1.78503 A15 1.54589 0.00000 0.00000 0.00002 0.00002 1.54591 A16 1.90160 0.00001 0.00000 0.00000 0.00000 1.90159 A17 2.22095 -0.00001 0.00000 -0.00005 -0.00005 2.22090 A18 2.03245 0.00000 0.00000 0.00015 0.00015 2.03260 A19 1.90163 0.00000 0.00000 -0.00006 -0.00006 1.90157 A20 1.86838 0.00000 0.00000 0.00004 0.00004 1.86842 A21 2.22090 0.00000 0.00000 0.00000 0.00000 2.22090 A22 1.78528 -0.00001 0.00000 -0.00031 -0.00031 1.78497 A23 2.03250 0.00001 0.00000 0.00006 0.00006 2.03256 A24 1.54575 0.00000 0.00000 0.00024 0.00024 1.54599 A25 1.84746 -0.00002 0.00000 -0.00016 -0.00016 1.84730 A26 1.84739 -0.00001 0.00000 -0.00005 -0.00005 1.84734 A27 1.69870 -0.00001 0.00000 -0.00007 -0.00007 1.69863 A28 2.07696 0.00000 0.00000 0.00002 0.00002 2.07698 A29 2.10616 0.00000 0.00000 -0.00014 -0.00014 2.10601 A30 1.73617 0.00000 0.00000 -0.00001 -0.00001 1.73616 A31 1.64371 0.00001 0.00000 0.00023 0.00023 1.64395 A32 2.02363 0.00001 0.00000 0.00006 0.00006 2.02369 A33 1.88600 0.00000 0.00000 -0.00006 -0.00006 1.88594 A34 1.92271 0.00000 0.00000 0.00005 0.00005 1.92276 A35 1.96913 0.00001 0.00000 0.00005 0.00005 1.96918 A36 1.83816 0.00000 0.00000 0.00009 0.00009 1.83825 A37 1.90569 -0.00001 0.00000 -0.00007 -0.00007 1.90562 A38 1.93673 -0.00001 0.00000 -0.00006 -0.00006 1.93667 A39 1.96914 0.00001 0.00000 0.00003 0.00003 1.96917 A40 1.88594 0.00000 0.00000 0.00005 0.00005 1.88598 A41 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A42 1.90569 -0.00001 0.00000 -0.00008 -0.00008 1.90562 A43 1.93670 -0.00001 0.00000 -0.00002 -0.00002 1.93668 A44 1.83821 0.00000 0.00000 0.00002 0.00002 1.83823 A45 1.87267 0.00001 0.00000 -0.00003 -0.00003 1.87264 A46 1.91233 -0.00001 0.00000 -0.00017 -0.00017 1.91217 A47 1.91788 0.00001 0.00000 0.00007 0.00007 1.91794 A48 1.91217 -0.00001 0.00000 0.00008 0.00008 1.91225 A49 1.91792 0.00000 0.00000 0.00002 0.00002 1.91793 A50 1.92999 0.00000 0.00000 0.00003 0.00003 1.93002 D1 -2.89307 0.00000 0.00000 0.00013 0.00013 -2.89294 D2 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D3 -0.00017 0.00000 0.00000 0.00024 0.00024 0.00007 D4 2.89287 0.00000 0.00000 0.00017 0.00017 2.89305 D5 -1.15219 0.00000 0.00000 -0.00017 -0.00017 -1.15236 D6 -2.98711 0.00000 0.00000 -0.00012 -0.00012 -2.98723 D7 0.58100 -0.00001 0.00000 0.00003 0.00003 0.58103 D8 1.73977 0.00000 0.00000 -0.00006 -0.00006 1.73971 D9 -0.09515 0.00000 0.00000 -0.00001 -0.00001 -0.09516 D10 -2.81022 0.00000 0.00000 0.00014 0.00014 -2.81008 D11 1.15226 0.00001 0.00000 -0.00001 -0.00001 1.15224 D12 -0.58104 0.00001 0.00000 0.00009 0.00009 -0.58095 D13 2.98724 0.00000 0.00000 -0.00007 -0.00007 2.98717 D14 -1.73985 0.00000 0.00000 0.00006 0.00006 -1.73979 D15 2.81004 0.00000 0.00000 0.00016 0.00016 2.81021 D16 0.09513 0.00000 0.00000 0.00000 0.00000 0.09514 D17 -0.99610 0.00000 0.00000 -0.00058 -0.00058 -0.99667 D18 1.00207 0.00000 0.00000 -0.00067 -0.00067 1.00139 D19 3.04028 0.00000 0.00000 -0.00053 -0.00053 3.03975 D20 1.12746 -0.00001 0.00000 -0.00056 -0.00056 1.12690 D21 3.12562 -0.00001 0.00000 -0.00065 -0.00065 3.12497 D22 -1.11935 -0.00001 0.00000 -0.00051 -0.00051 -1.11986 D23 -3.11032 0.00000 0.00000 -0.00052 -0.00052 -3.11084 D24 -1.11216 0.00000 0.00000 -0.00061 -0.00061 -1.11278 D25 0.92606 0.00000 0.00000 -0.00047 -0.00047 0.92558 D26 0.55095 0.00000 0.00000 -0.00073 -0.00073 0.55022 D27 -1.55767 0.00000 0.00000 -0.00068 -0.00068 -1.55834 D28 2.72591 -0.00001 0.00000 -0.00073 -0.00073 2.72518 D29 -1.21317 0.00000 0.00000 -0.00047 -0.00047 -1.21363 D30 2.96141 0.00001 0.00000 -0.00042 -0.00042 2.96099 D31 0.96180 0.00000 0.00000 -0.00047 -0.00047 0.96133 D32 -3.00493 0.00000 0.00000 -0.00058 -0.00058 -3.00551 D33 1.16964 0.00000 0.00000 -0.00053 -0.00053 1.16912 D34 -0.82996 0.00000 0.00000 -0.00058 -0.00058 -0.83055 D35 1.91811 -0.00001 0.00000 0.00024 0.00024 1.91835 D36 -0.00038 0.00000 0.00000 0.00060 0.00060 0.00023 D37 -1.77283 0.00000 0.00000 0.00025 0.00025 -1.77258 D38 -0.00029 0.00001 0.00000 0.00048 0.00048 0.00019 D39 -1.91877 0.00002 0.00000 0.00084 0.00084 -1.91793 D40 2.59196 0.00001 0.00000 0.00049 0.00049 2.59245 D41 -2.59245 -0.00001 0.00000 0.00024 0.00024 -2.59221 D42 1.77225 0.00001 0.00000 0.00060 0.00060 1.77286 D43 -0.00020 0.00000 0.00000 0.00025 0.00025 0.00005 D44 -2.15956 0.00000 0.00000 -0.00077 -0.00077 -2.16033 D45 -0.18592 -0.00001 0.00000 -0.00088 -0.00088 -0.18680 D46 2.47286 0.00000 0.00000 -0.00073 -0.00073 2.47213 D47 0.18636 0.00000 0.00000 0.00015 0.00015 0.18651 D48 2.16008 0.00000 0.00000 0.00003 0.00003 2.16010 D49 -2.47246 0.00000 0.00000 0.00015 0.00015 -2.47231 D50 0.99676 0.00000 0.00000 -0.00048 -0.00048 0.99628 D51 3.11095 0.00000 0.00000 -0.00048 -0.00048 3.11047 D52 -1.12689 0.00001 0.00000 -0.00037 -0.00037 -1.12725 D53 -1.00147 0.00001 0.00000 -0.00030 -0.00030 -1.00176 D54 1.11272 0.00000 0.00000 -0.00030 -0.00030 1.11242 D55 -3.12512 0.00001 0.00000 -0.00018 -0.00018 -3.12530 D56 -3.03971 0.00000 0.00000 -0.00039 -0.00039 -3.04010 D57 -0.92553 0.00000 0.00000 -0.00039 -0.00039 -0.92591 D58 1.11982 0.00001 0.00000 -0.00027 -0.00027 1.11955 D59 0.29968 0.00001 0.00000 0.00098 0.00098 0.30065 D60 2.37435 0.00000 0.00000 0.00096 0.00096 2.37531 D61 -1.78497 0.00000 0.00000 0.00093 0.00093 -1.78404 D62 -0.29985 -0.00001 0.00000 -0.00070 -0.00070 -0.30054 D63 -2.37462 0.00000 0.00000 -0.00053 -0.00053 -2.37515 D64 1.78477 0.00001 0.00000 -0.00062 -0.00062 1.78415 D65 1.55853 0.00000 0.00000 -0.00077 -0.00077 1.55775 D66 -2.72508 0.00001 0.00000 -0.00067 -0.00067 -2.72576 D67 -0.55011 0.00000 0.00000 -0.00068 -0.00068 -0.55079 D68 -2.96063 -0.00001 0.00000 -0.00074 -0.00074 -2.96137 D69 -0.96106 0.00000 0.00000 -0.00064 -0.00064 -0.96170 D70 1.21391 -0.00001 0.00000 -0.00064 -0.00064 1.21327 D71 -1.16894 0.00000 0.00000 -0.00062 -0.00062 -1.16956 D72 0.83063 0.00000 0.00000 -0.00052 -0.00052 0.83011 D73 3.00561 0.00000 0.00000 -0.00052 -0.00052 3.00508 D74 -0.00057 0.00000 0.00000 0.00094 0.00094 0.00037 D75 2.09673 0.00000 0.00000 0.00097 0.00097 2.09770 D76 -2.16788 0.00000 0.00000 0.00094 0.00094 -2.16695 D77 -2.09794 0.00000 0.00000 0.00103 0.00103 -2.09691 D78 -0.00064 0.00000 0.00000 0.00105 0.00105 0.00042 D79 2.01793 0.00000 0.00000 0.00102 0.00102 2.01895 D80 2.16672 0.00000 0.00000 0.00100 0.00100 2.16772 D81 -2.01916 0.00000 0.00000 0.00102 0.00102 -2.01814 D82 -0.00059 0.00000 0.00000 0.00099 0.00099 0.00040 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002146 0.001800 NO RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-5.183181D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784941 -0.705042 1.529484 2 6 0 0.785401 0.706401 1.528786 3 6 0 1.108188 1.366405 0.357355 4 6 0 -0.716511 0.691493 -0.871667 5 6 0 -0.716671 -0.691898 -0.871121 6 1 0 0.318810 1.246578 2.348691 7 1 0 0.317977 -1.244115 2.349903 8 8 0 -1.780449 1.144312 -0.095156 9 8 0 -1.780894 -1.143834 -0.094431 10 6 0 1.107386 -1.366386 0.358710 11 1 0 0.969631 -2.445310 0.306676 12 6 0 2.115456 -0.779592 -0.607505 13 1 0 3.112623 -1.140611 -0.320246 14 1 0 1.944398 -1.173141 -1.618527 15 6 0 2.115709 0.778077 -0.608491 16 6 0 -2.578740 0.000435 0.173712 17 1 0 -2.876439 0.000869 1.225987 18 1 0 -3.468008 0.000382 -0.481398 19 1 0 -0.388606 -1.346786 -1.666685 20 1 0 -0.388336 1.345678 -1.667763 21 1 0 3.113113 1.139135 -0.322105 22 1 0 1.944376 1.170415 -1.619940 23 1 0 0.971070 2.445360 0.304282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411443 0.000000 3 C 2.401931 1.382769 0.000000 4 C 3.157562 2.831631 2.301201 0.000000 5 C 2.831593 3.157691 3.012620 1.383391 0.000000 6 H 2.167302 1.087079 2.145436 3.427931 3.898346 7 H 1.087079 2.167309 3.377795 3.898109 3.427891 8 O 3.555389 3.067986 2.932289 1.392831 2.259516 9 O 3.068086 3.555850 3.853856 2.259520 1.392861 10 C 1.382772 2.401916 2.732792 3.012523 2.301001 11 H 2.134924 3.385377 3.814569 3.751147 2.702828 12 C 2.518443 2.922493 2.559462 3.202173 2.845721 13 H 3.004884 3.499477 3.280553 4.280530 3.894651 14 H 3.387245 3.844676 3.324552 3.333931 2.805619 15 C 2.922589 2.518494 1.514624 2.845738 3.201902 16 C 3.694613 3.694869 3.936120 2.244610 2.244615 17 H 3.741139 3.741461 4.300751 3.089078 3.089075 18 H 4.756979 4.757183 4.848824 2.863683 2.863737 19 H 3.464757 3.975538 3.701153 2.212274 1.081401 20 H 3.975477 3.464716 2.518157 1.081400 2.212274 21 H 3.499965 3.005213 2.129094 3.894666 4.280344 22 H 3.844542 3.387183 2.155763 2.805280 3.333183 23 H 3.385380 2.134915 1.088927 2.703116 3.751324 6 7 8 9 10 6 H 0.000000 7 H 2.490694 0.000000 8 O 3.223311 4.010772 0.000000 9 O 4.011442 3.223365 2.288146 0.000000 10 C 3.377789 2.145452 3.853465 2.932069 0.000000 11 H 4.268890 2.458108 4.539801 3.069221 1.088926 12 C 4.009039 3.491844 4.375156 3.946829 1.514631 13 H 4.541727 3.866582 5.404970 4.898726 2.129069 14 H 4.923046 4.289372 4.643892 4.025112 2.155782 15 C 3.491885 4.009139 3.946858 4.375101 2.559475 16 C 3.831345 3.830885 1.420567 1.420497 3.935727 17 H 3.608582 3.607972 2.062540 2.062539 4.300281 18 H 4.889008 4.888632 2.074996 2.074928 4.848512 19 H 4.832102 4.079556 3.257683 2.109890 2.518054 20 H 4.079433 4.831930 2.109887 3.257646 3.701225 21 H 3.866888 4.542278 4.898825 5.405098 3.280867 22 H 4.289323 4.922883 4.024919 4.643335 3.324300 23 H 2.458074 4.268878 3.069713 4.540330 3.814571 11 12 13 14 15 11 H 0.000000 12 C 2.218842 0.000000 13 H 2.586056 1.098724 0.000000 14 H 2.504993 1.098319 1.746809 0.000000 15 C 3.541362 1.557669 2.181349 2.203808 0.000000 16 C 4.311645 4.822263 5.825598 5.004815 4.822283 17 H 4.649858 5.374926 6.289887 5.719268 5.375025 18 H 5.127876 5.639090 6.680759 5.653702 5.639047 19 H 2.635473 2.777390 3.756862 2.339952 3.450566 20 H 4.484872 3.451071 4.500461 3.433441 2.777493 21 H 4.223520 2.181349 2.279746 2.897106 1.098724 22 H 4.211347 2.203819 2.897386 2.343556 1.098323 23 H 4.890671 3.541368 4.223206 4.211663 2.218826 16 17 18 19 20 16 C 0.000000 17 H 1.093576 0.000000 18 H 1.104521 1.806965 0.000000 19 H 3.162080 4.046361 3.564054 0.000000 20 H 3.162052 4.046351 3.563939 2.692464 0.000000 21 H 5.825775 6.290228 6.680814 4.499970 3.756807 22 H 5.004459 5.719037 5.653242 3.432388 2.339775 23 H 4.312291 4.650634 5.128413 4.484841 2.635573 21 22 23 21 H 0.000000 22 H 1.746797 0.000000 23 H 2.585910 2.505083 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 -0.813664 0.705423 1.466923 2 6 0 -0.813924 -0.706020 1.466659 3 6 0 -1.103083 -1.366435 0.286706 4 6 0 0.755845 -0.691659 -0.889981 5 6 0 0.755814 0.691732 -0.889869 6 1 0 -0.370842 -1.245877 2.299710 7 1 0 -0.370360 1.244817 2.300156 8 8 0 1.797259 -1.144090 -0.083295 9 8 0 1.797392 1.144056 -0.083283 10 6 0 -1.102666 1.366357 0.287218 11 1 0 -0.963621 2.445283 0.238793 12 6 0 -2.082692 0.779123 -0.707173 13 1 0 -3.087693 1.140096 -0.448588 14 1 0 -1.882914 1.172379 -1.713028 15 6 0 -2.082718 -0.778545 -0.707672 16 6 0 2.587410 -0.000021 0.207871 17 1 0 2.854972 -0.000085 1.268210 18 1 0 3.495002 -0.000052 -0.421607 19 1 0 0.450491 1.346326 -1.694674 20 1 0 0.450594 -1.346137 -1.694907 21 1 0 -3.087840 -1.139649 -0.449738 22 1 0 -1.882554 -1.171177 -1.713698 23 1 0 -0.964370 -2.445387 0.237908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533376 0.9990132 0.9274069 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 649.1380521995 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000187 -0.000048 0.000041 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586538 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001125 0.000000406 -0.000001844 2 6 -0.000002632 -0.000000104 -0.000003735 3 6 0.000000998 0.000000518 0.000004976 4 6 -0.000001588 -0.000003887 -0.000006671 5 6 -0.000014071 0.000005717 -0.000002668 6 1 0.000000632 -0.000000028 -0.000000362 7 1 0.000000331 0.000000708 -0.000000705 8 8 -0.000004170 -0.000012207 0.000007889 9 8 0.000021755 -0.000014582 0.000009973 10 6 0.000001156 -0.000000343 0.000001829 11 1 0.000001868 -0.000000356 0.000002126 12 6 0.000000398 0.000001980 -0.000001868 13 1 -0.000000273 0.000000019 -0.000002180 14 1 -0.000001317 0.000000657 -0.000001308 15 6 0.000000475 -0.000003171 -0.000002029 16 6 0.000001661 0.000022244 -0.000005058 17 1 -0.000000294 -0.000002062 0.000002041 18 1 -0.000001183 0.000002970 0.000002004 19 1 -0.000003354 0.000001952 -0.000001737 20 1 0.000001821 0.000000216 0.000001203 21 1 -0.000000347 -0.000000330 -0.000001499 22 1 -0.000000940 -0.000000504 -0.000001285 23 1 0.000000201 0.000000187 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022244 RMS 0.000005365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014108 RMS 0.000002416 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03881 0.00061 0.00323 0.00374 0.00547 Eigenvalues --- 0.01346 0.01449 0.01498 0.01605 0.02311 Eigenvalues --- 0.02407 0.02532 0.02815 0.03205 0.03544 Eigenvalues --- 0.03631 0.04080 0.04362 0.04642 0.05169 Eigenvalues --- 0.05190 0.05472 0.06934 0.07201 0.07486 Eigenvalues --- 0.07505 0.07953 0.08524 0.09145 0.09520 Eigenvalues --- 0.09570 0.10191 0.10658 0.10976 0.11804 Eigenvalues --- 0.11868 0.12651 0.14570 0.18600 0.18966 Eigenvalues --- 0.23123 0.25510 0.25806 0.25892 0.28659 Eigenvalues --- 0.29243 0.29886 0.30412 0.31509 0.31911 Eigenvalues --- 0.31935 0.32764 0.33979 0.35267 0.35272 Eigenvalues --- 0.35974 0.36064 0.37409 0.38792 0.39110 Eigenvalues --- 0.41574 0.41588 0.43838 Eigenvectors required to have negative eigenvalues: R6 R13 D40 D41 D49 1 -0.56639 -0.55833 -0.17504 0.17345 0.15588 D46 R9 D12 D7 D26 1 -0.15511 0.12308 -0.11781 0.11611 0.11431 RFO step: Lambda0=3.650608565D-10 Lambda=-2.28009253D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026425 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00002 -0.00002 2.66723 R2 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R3 2.61306 0.00000 0.00000 0.00002 0.00002 2.61308 R4 2.61305 0.00000 0.00000 -0.00001 -0.00001 2.61304 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 4.34864 0.00000 0.00000 0.00019 0.00019 4.34883 R7 2.86223 0.00000 0.00000 0.00001 0.00001 2.86223 R8 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R9 2.61423 0.00000 0.00000 0.00001 0.00001 2.61424 R10 2.63207 0.00000 0.00000 0.00003 0.00003 2.63210 R11 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R12 2.63213 -0.00001 0.00000 0.00003 0.00003 2.63215 R13 4.34826 0.00000 0.00000 -0.00042 -0.00042 4.34785 R14 2.04355 0.00000 0.00000 0.00001 0.00001 2.04357 R15 2.68448 -0.00001 0.00000 -0.00015 -0.00015 2.68433 R16 2.68435 0.00001 0.00000 0.00012 0.00012 2.68446 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 2.86224 0.00000 0.00000 0.00001 0.00001 2.86224 R19 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R20 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07552 R21 2.94357 0.00000 0.00000 -0.00002 -0.00002 2.94355 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R25 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 A1 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A2 2.06892 0.00000 0.00000 -0.00002 -0.00002 2.06890 A3 2.09669 0.00000 0.00000 0.00001 0.00001 2.09671 A4 2.06895 0.00000 0.00000 0.00002 0.00002 2.06897 A5 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A6 2.09667 0.00000 0.00000 -0.00002 -0.00002 2.09665 A7 1.69851 0.00000 0.00000 -0.00015 -0.00015 1.69836 A8 2.10610 0.00000 0.00000 0.00009 0.00009 2.10619 A9 2.07697 0.00000 0.00000 0.00000 0.00000 2.07696 A10 1.64382 0.00000 0.00000 -0.00010 -0.00010 1.64373 A11 1.73628 0.00000 0.00000 0.00006 0.00006 1.73634 A12 2.02368 0.00000 0.00000 -0.00001 -0.00001 2.02367 A13 1.86834 0.00000 0.00000 -0.00007 -0.00007 1.86827 A14 1.78503 -0.00001 0.00000 -0.00006 -0.00006 1.78497 A15 1.54591 0.00000 0.00000 -0.00008 -0.00008 1.54583 A16 1.90159 0.00000 0.00000 -0.00005 -0.00005 1.90155 A17 2.22090 0.00000 0.00000 0.00009 0.00009 2.22099 A18 2.03260 0.00000 0.00000 0.00007 0.00007 2.03267 A19 1.90157 0.00000 0.00000 0.00000 0.00000 1.90156 A20 1.86842 0.00000 0.00000 0.00008 0.00008 1.86849 A21 2.22090 0.00000 0.00000 -0.00011 -0.00011 2.22079 A22 1.78497 -0.00001 0.00000 -0.00027 -0.00027 1.78470 A23 2.03256 0.00000 0.00000 0.00005 0.00005 2.03261 A24 1.54599 0.00000 0.00000 0.00028 0.00028 1.54627 A25 1.84730 0.00000 0.00000 -0.00005 -0.00005 1.84724 A26 1.84734 -0.00001 0.00000 -0.00014 -0.00014 1.84720 A27 1.69863 0.00000 0.00000 -0.00001 -0.00001 1.69862 A28 2.07698 0.00000 0.00000 -0.00004 -0.00004 2.07694 A29 2.10601 0.00000 0.00000 -0.00006 -0.00006 2.10595 A30 1.73616 0.00000 0.00000 0.00003 0.00003 1.73619 A31 1.64395 0.00000 0.00000 0.00021 0.00021 1.64415 A32 2.02369 0.00000 0.00000 0.00001 0.00001 2.02370 A33 1.88594 0.00000 0.00000 -0.00003 -0.00003 1.88591 A34 1.92276 0.00000 0.00000 0.00002 0.00002 1.92278 A35 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A36 1.83825 0.00000 0.00000 0.00003 0.00003 1.83828 A37 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A38 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A39 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A40 1.88598 0.00000 0.00000 0.00005 0.00005 1.88603 A41 1.92274 0.00000 0.00000 -0.00004 -0.00004 1.92270 A42 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A43 1.93668 0.00000 0.00000 0.00000 0.00000 1.93668 A44 1.83823 0.00000 0.00000 -0.00002 -0.00002 1.83822 A45 1.87264 0.00000 0.00000 -0.00004 -0.00004 1.87260 A46 1.91217 0.00000 0.00000 0.00007 0.00007 1.91223 A47 1.91794 0.00000 0.00000 -0.00001 -0.00001 1.91794 A48 1.91225 0.00000 0.00000 -0.00007 -0.00007 1.91218 A49 1.91793 0.00000 0.00000 0.00002 0.00002 1.91796 A50 1.93002 0.00000 0.00000 0.00003 0.00003 1.93004 D1 -2.89294 0.00000 0.00000 0.00006 0.00006 -2.89288 D2 0.00003 0.00000 0.00000 0.00009 0.00009 0.00012 D3 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D4 2.89305 0.00000 0.00000 0.00004 0.00004 2.89308 D5 -1.15236 0.00000 0.00000 -0.00010 -0.00010 -1.15246 D6 -2.98723 0.00000 0.00000 -0.00011 -0.00011 -2.98734 D7 0.58103 0.00000 0.00000 0.00012 0.00012 0.58116 D8 1.73971 0.00000 0.00000 -0.00016 -0.00016 1.73955 D9 -0.09516 0.00000 0.00000 -0.00017 -0.00017 -0.09533 D10 -2.81008 0.00000 0.00000 0.00006 0.00006 -2.81002 D11 1.15224 0.00000 0.00000 0.00000 0.00000 1.15224 D12 -0.58095 0.00000 0.00000 0.00019 0.00019 -0.58076 D13 2.98717 0.00000 0.00000 -0.00003 -0.00003 2.98715 D14 -1.73979 0.00000 0.00000 -0.00004 -0.00004 -1.73983 D15 2.81021 0.00000 0.00000 0.00015 0.00015 2.81036 D16 0.09514 0.00000 0.00000 -0.00006 -0.00006 0.09508 D17 -0.99667 0.00000 0.00000 -0.00015 -0.00015 -0.99682 D18 1.00139 0.00000 0.00000 -0.00025 -0.00025 1.00114 D19 3.03975 0.00000 0.00000 -0.00020 -0.00020 3.03955 D20 1.12690 0.00000 0.00000 -0.00010 -0.00010 1.12680 D21 3.12497 0.00000 0.00000 -0.00020 -0.00020 3.12477 D22 -1.11986 0.00000 0.00000 -0.00015 -0.00015 -1.12001 D23 -3.11084 0.00000 0.00000 -0.00012 -0.00012 -3.11096 D24 -1.11278 0.00000 0.00000 -0.00022 -0.00022 -1.11299 D25 0.92558 0.00000 0.00000 -0.00017 -0.00017 0.92541 D26 0.55022 0.00000 0.00000 -0.00051 -0.00051 0.54971 D27 -1.55834 0.00000 0.00000 -0.00056 -0.00056 -1.55890 D28 2.72518 0.00000 0.00000 -0.00054 -0.00054 2.72464 D29 -1.21363 0.00000 0.00000 -0.00029 -0.00029 -1.21392 D30 2.96099 0.00000 0.00000 -0.00034 -0.00034 2.96065 D31 0.96133 0.00000 0.00000 -0.00032 -0.00032 0.96101 D32 -3.00551 0.00000 0.00000 -0.00031 -0.00031 -3.00581 D33 1.16912 0.00000 0.00000 -0.00035 -0.00035 1.16876 D34 -0.83055 0.00000 0.00000 -0.00034 -0.00034 -0.83088 D35 1.91835 -0.00001 0.00000 -0.00014 -0.00014 1.91820 D36 0.00023 0.00000 0.00000 0.00014 0.00014 0.00036 D37 -1.77258 0.00000 0.00000 -0.00025 -0.00025 -1.77283 D38 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00017 D39 -1.91793 0.00000 0.00000 0.00026 0.00026 -1.91767 D40 2.59245 0.00000 0.00000 -0.00013 -0.00013 2.59232 D41 -2.59221 -0.00001 0.00000 -0.00026 -0.00026 -2.59247 D42 1.77286 0.00000 0.00000 0.00002 0.00002 1.77288 D43 0.00005 0.00000 0.00000 -0.00037 -0.00037 -0.00032 D44 -2.16033 0.00000 0.00000 -0.00036 -0.00036 -2.16069 D45 -0.18680 0.00000 0.00000 -0.00048 -0.00048 -0.18728 D46 2.47213 0.00000 0.00000 -0.00026 -0.00026 2.47187 D47 0.18651 0.00000 0.00000 0.00049 0.00049 0.18700 D48 2.16010 0.00000 0.00000 0.00045 0.00045 2.16055 D49 -2.47231 0.00000 0.00000 0.00064 0.00064 -2.47167 D50 0.99628 0.00000 0.00000 -0.00008 -0.00008 0.99620 D51 3.11047 0.00000 0.00000 -0.00011 -0.00011 3.11035 D52 -1.12725 0.00000 0.00000 -0.00006 -0.00006 -1.12731 D53 -1.00176 0.00000 0.00000 0.00002 0.00002 -1.00175 D54 1.11242 0.00000 0.00000 -0.00002 -0.00002 1.11240 D55 -3.12530 0.00000 0.00000 0.00004 0.00004 -3.12526 D56 -3.04010 0.00000 0.00000 -0.00007 -0.00007 -3.04017 D57 -0.92591 0.00000 0.00000 -0.00011 -0.00011 -0.92602 D58 1.11955 0.00000 0.00000 -0.00005 -0.00005 1.11950 D59 0.30065 0.00000 0.00000 0.00079 0.00079 0.30145 D60 2.37531 0.00000 0.00000 0.00072 0.00072 2.37603 D61 -1.78404 0.00000 0.00000 0.00079 0.00079 -1.78325 D62 -0.30054 0.00000 0.00000 -0.00079 -0.00079 -0.30134 D63 -2.37515 0.00000 0.00000 -0.00081 -0.00081 -2.37596 D64 1.78415 0.00000 0.00000 -0.00081 -0.00081 1.78334 D65 1.55775 0.00000 0.00000 -0.00048 -0.00048 1.55728 D66 -2.72576 0.00000 0.00000 -0.00045 -0.00045 -2.72621 D67 -0.55079 0.00000 0.00000 -0.00045 -0.00045 -0.55124 D68 -2.96137 0.00000 0.00000 -0.00038 -0.00038 -2.96175 D69 -0.96170 0.00000 0.00000 -0.00035 -0.00035 -0.96205 D70 1.21327 0.00000 0.00000 -0.00035 -0.00035 1.21292 D71 -1.16956 0.00000 0.00000 -0.00024 -0.00024 -1.16980 D72 0.83011 0.00000 0.00000 -0.00021 -0.00021 0.82990 D73 3.00508 0.00000 0.00000 -0.00021 -0.00021 3.00487 D74 0.00037 0.00000 0.00000 0.00060 0.00060 0.00097 D75 2.09770 0.00000 0.00000 0.00067 0.00067 2.09837 D76 -2.16695 0.00000 0.00000 0.00065 0.00065 -2.16630 D77 -2.09691 0.00000 0.00000 0.00064 0.00064 -2.09627 D78 0.00042 0.00000 0.00000 0.00071 0.00071 0.00113 D79 2.01895 0.00000 0.00000 0.00070 0.00070 2.01965 D80 2.16772 0.00000 0.00000 0.00062 0.00062 2.16834 D81 -2.01814 0.00000 0.00000 0.00069 0.00069 -2.01745 D82 0.00040 0.00000 0.00000 0.00067 0.00067 0.00107 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001150 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.121821D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 2.3012 -DE/DX = 0.0 ! ! R7 R(3,15) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,23) 1.0889 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3834 -DE/DX = 0.0 ! ! R10 R(4,8) 1.3928 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0814 -DE/DX = 0.0 ! ! R12 R(5,9) 1.3929 -DE/DX = 0.0 ! ! R13 R(5,10) 2.301 -DE/DX = 0.0 ! ! R14 R(5,19) 1.0814 -DE/DX = 0.0 ! ! R15 R(8,16) 1.4206 -DE/DX = 0.0 ! ! R16 R(9,16) 1.4205 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R18 R(10,12) 1.5146 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R21 R(12,15) 1.5577 -DE/DX = 0.0 ! ! R22 R(15,21) 1.0987 -DE/DX = 0.0 ! ! R23 R(15,22) 1.0983 -DE/DX = 0.0 ! ! R24 R(16,17) 1.0936 -DE/DX = 0.0 ! ! R25 R(16,18) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.7624 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.5405 -DE/DX = 0.0 ! ! A3 A(7,1,10) 120.1317 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5419 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7617 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1305 -DE/DX = 0.0 ! ! A7 A(2,3,4) 97.3174 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.6704 -DE/DX = 0.0 ! ! A9 A(2,3,23) 119.0014 -DE/DX = 0.0 ! ! A10 A(4,3,15) 94.1841 -DE/DX = 0.0 ! ! A11 A(4,3,23) 99.4812 -DE/DX = 0.0 ! ! A12 A(15,3,23) 115.9481 -DE/DX = 0.0 ! ! A13 A(3,4,5) 107.0477 -DE/DX = 0.0 ! ! A14 A(3,4,8) 102.2745 -DE/DX = 0.0 ! ! A15 A(3,4,20) 88.5742 -DE/DX = 0.0 ! ! A16 A(5,4,8) 108.9533 -DE/DX = 0.0 ! ! A17 A(5,4,20) 127.2481 -DE/DX = 0.0 ! ! A18 A(8,4,20) 116.4593 -DE/DX = 0.0 ! ! A19 A(4,5,9) 108.9519 -DE/DX = 0.0 ! ! A20 A(4,5,10) 107.0525 -DE/DX = 0.0 ! ! A21 A(4,5,19) 127.248 -DE/DX = 0.0 ! ! A22 A(9,5,10) 102.2711 -DE/DX = 0.0 ! ! A23 A(9,5,19) 116.4572 -DE/DX = 0.0 ! ! A24 A(10,5,19) 88.5788 -DE/DX = 0.0 ! ! A25 A(4,8,16) 105.8423 -DE/DX = 0.0 ! ! A26 A(5,9,16) 105.8449 -DE/DX = 0.0 ! ! A27 A(1,10,5) 97.3243 -DE/DX = 0.0 ! ! A28 A(1,10,11) 119.002 -DE/DX = 0.0 ! ! A29 A(1,10,12) 120.6656 -DE/DX = 0.0 ! ! A30 A(5,10,11) 99.4747 -DE/DX = 0.0 ! ! A31 A(5,10,12) 94.1912 -DE/DX = 0.0 ! ! A32 A(11,10,12) 115.9491 -DE/DX = 0.0 ! ! A33 A(10,12,13) 108.0566 -DE/DX = 0.0 ! ! A34 A(10,12,14) 110.166 -DE/DX = 0.0 ! ! A35 A(10,12,15) 112.8257 -DE/DX = 0.0 ! ! A36 A(13,12,14) 105.3242 -DE/DX = 0.0 ! ! A37 A(13,12,15) 109.1837 -DE/DX = 0.0 ! ! A38 A(14,12,15) 110.9628 -DE/DX = 0.0 ! ! A39 A(3,15,12) 112.8252 -DE/DX = 0.0 ! ! A40 A(3,15,21) 108.0589 -DE/DX = 0.0 ! ! A41 A(3,15,22) 110.1647 -DE/DX = 0.0 ! ! A42 A(12,15,21) 109.1837 -DE/DX = 0.0 ! ! A43 A(12,15,22) 110.9635 -DE/DX = 0.0 ! ! A44 A(21,15,22) 105.323 -DE/DX = 0.0 ! ! A45 A(8,16,9) 107.2946 -DE/DX = 0.0 ! ! A46 A(8,16,17) 109.559 -DE/DX = 0.0 ! ! A47 A(8,16,18) 109.8901 -DE/DX = 0.0 ! ! A48 A(9,16,17) 109.5638 -DE/DX = 0.0 ! ! A49 A(9,16,18) 109.8895 -DE/DX = 0.0 ! ! A50 A(17,16,18) 110.5818 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -165.7535 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 0.0018 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.004 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 165.7593 -DE/DX = 0.0 ! ! D5 D(2,1,10,5) -66.0252 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) -171.1556 -DE/DX = 0.0 ! ! D7 D(2,1,10,12) 33.2908 -DE/DX = 0.0 ! ! D8 D(7,1,10,5) 99.6782 -DE/DX = 0.0 ! ! D9 D(7,1,10,11) -5.4521 -DE/DX = 0.0 ! ! D10 D(7,1,10,12) -161.0058 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 66.0187 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) -33.2858 -DE/DX = 0.0 ! ! D13 D(1,2,3,23) 171.1523 -DE/DX = 0.0 ! ! D14 D(6,2,3,4) -99.6826 -DE/DX = 0.0 ! ! D15 D(6,2,3,15) 161.013 -DE/DX = 0.0 ! ! D16 D(6,2,3,23) 5.451 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -57.1051 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 57.3757 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) 174.165 -DE/DX = 0.0 ! ! D20 D(15,3,4,5) 64.5668 -DE/DX = 0.0 ! ! D21 D(15,3,4,8) 179.0476 -DE/DX = 0.0 ! ! D22 D(15,3,4,20) -64.163 -DE/DX = 0.0 ! ! D23 D(23,3,4,5) -178.2382 -DE/DX = 0.0 ! ! D24 D(23,3,4,8) -63.7574 -DE/DX = 0.0 ! ! D25 D(23,3,4,20) 53.032 -DE/DX = 0.0 ! ! D26 D(2,3,15,12) 31.5253 -DE/DX = 0.0 ! ! D27 D(2,3,15,21) -89.2864 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) 156.1414 -DE/DX = 0.0 ! ! D29 D(4,3,15,12) -69.5361 -DE/DX = 0.0 ! ! D30 D(4,3,15,21) 169.6522 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) 55.08 -DE/DX = 0.0 ! ! D32 D(23,3,15,12) -172.2029 -DE/DX = 0.0 ! ! D33 D(23,3,15,21) 66.9854 -DE/DX = 0.0 ! ! D34 D(23,3,15,22) -47.5868 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) 109.9132 -DE/DX = 0.0 ! ! D36 D(3,4,5,10) 0.013 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -101.5612 -DE/DX = 0.0 ! ! D38 D(8,4,5,9) 0.0108 -DE/DX = 0.0 ! ! D39 D(8,4,5,10) -109.8893 -DE/DX = 0.0 ! ! D40 D(8,4,5,19) 148.5365 -DE/DX = 0.0 ! ! D41 D(20,4,5,9) -148.5226 -DE/DX = 0.0 ! ! D42 D(20,4,5,10) 101.5772 -DE/DX = 0.0 ! ! D43 D(20,4,5,19) 0.003 -DE/DX = 0.0 ! ! D44 D(3,4,8,16) -123.778 -DE/DX = 0.0 ! ! D45 D(5,4,8,16) -10.7026 -DE/DX = 0.0 ! ! D46 D(20,4,8,16) 141.6427 -DE/DX = 0.0 ! ! D47 D(4,5,9,16) 10.6862 -DE/DX = 0.0 ! ! D48 D(10,5,9,16) 123.7648 -DE/DX = 0.0 ! ! D49 D(19,5,9,16) -141.6529 -DE/DX = 0.0 ! ! D50 D(4,5,10,1) 57.0827 -DE/DX = 0.0 ! ! D51 D(4,5,10,11) 178.2166 -DE/DX = 0.0 ! ! D52 D(4,5,10,12) -64.5869 -DE/DX = 0.0 ! ! D53 D(9,5,10,1) -57.3969 -DE/DX = 0.0 ! ! D54 D(9,5,10,11) 63.7371 -DE/DX = 0.0 ! ! D55 D(9,5,10,12) -179.0665 -DE/DX = 0.0 ! ! D56 D(19,5,10,1) -174.1848 -DE/DX = 0.0 ! ! D57 D(19,5,10,11) -53.0509 -DE/DX = 0.0 ! ! D58 D(19,5,10,12) 64.1456 -DE/DX = 0.0 ! ! D59 D(4,8,16,9) 17.2262 -DE/DX = 0.0 ! ! D60 D(4,8,16,17) 136.0953 -DE/DX = 0.0 ! ! D61 D(4,8,16,18) -102.2178 -DE/DX = 0.0 ! ! D62 D(5,9,16,8) -17.2199 -DE/DX = 0.0 ! ! D63 D(5,9,16,17) -136.0859 -DE/DX = 0.0 ! ! D64 D(5,9,16,18) 102.2244 -DE/DX = 0.0 ! ! D65 D(1,10,12,13) 89.2527 -DE/DX = 0.0 ! ! D66 D(1,10,12,14) -156.1743 -DE/DX = 0.0 ! ! D67 D(1,10,12,15) -31.5577 -DE/DX = 0.0 ! ! D68 D(5,10,12,13) -169.6742 -DE/DX = 0.0 ! ! D69 D(5,10,12,14) -55.1012 -DE/DX = 0.0 ! ! D70 D(5,10,12,15) 69.5153 -DE/DX = 0.0 ! ! D71 D(11,10,12,13) -67.011 -DE/DX = 0.0 ! ! D72 D(11,10,12,14) 47.562 -DE/DX = 0.0 ! ! D73 D(11,10,12,15) 172.1785 -DE/DX = 0.0 ! ! D74 D(10,12,15,3) 0.0213 -DE/DX = 0.0 ! ! D75 D(10,12,15,21) 120.1893 -DE/DX = 0.0 ! ! D76 D(10,12,15,22) -124.1571 -DE/DX = 0.0 ! ! D77 D(13,12,15,3) -120.1441 -DE/DX = 0.0 ! ! D78 D(13,12,15,21) 0.0239 -DE/DX = 0.0 ! ! D79 D(13,12,15,22) 115.6775 -DE/DX = 0.0 ! ! D80 D(14,12,15,3) 124.2012 -DE/DX = 0.0 ! ! D81 D(14,12,15,21) -115.6308 -DE/DX = 0.0 ! ! D82 D(14,12,15,22) 0.0228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784941 -0.705042 1.529484 2 6 0 0.785401 0.706401 1.528786 3 6 0 1.108188 1.366405 0.357355 4 6 0 -0.716511 0.691493 -0.871667 5 6 0 -0.716671 -0.691898 -0.871121 6 1 0 0.318810 1.246578 2.348691 7 1 0 0.317977 -1.244115 2.349903 8 8 0 -1.780449 1.144312 -0.095156 9 8 0 -1.780894 -1.143834 -0.094431 10 6 0 1.107386 -1.366386 0.358710 11 1 0 0.969631 -2.445310 0.306676 12 6 0 2.115456 -0.779592 -0.607505 13 1 0 3.112623 -1.140611 -0.320246 14 1 0 1.944398 -1.173141 -1.618527 15 6 0 2.115709 0.778077 -0.608491 16 6 0 -2.578740 0.000435 0.173712 17 1 0 -2.876439 0.000869 1.225987 18 1 0 -3.468008 0.000382 -0.481398 19 1 0 -0.388606 -1.346786 -1.666685 20 1 0 -0.388336 1.345678 -1.667763 21 1 0 3.113113 1.139135 -0.322105 22 1 0 1.944376 1.170415 -1.619940 23 1 0 0.971070 2.445360 0.304282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411443 0.000000 3 C 2.401931 1.382769 0.000000 4 C 3.157562 2.831631 2.301201 0.000000 5 C 2.831593 3.157691 3.012620 1.383391 0.000000 6 H 2.167302 1.087079 2.145436 3.427931 3.898346 7 H 1.087079 2.167309 3.377795 3.898109 3.427891 8 O 3.555389 3.067986 2.932289 1.392831 2.259516 9 O 3.068086 3.555850 3.853856 2.259520 1.392861 10 C 1.382772 2.401916 2.732792 3.012523 2.301001 11 H 2.134924 3.385377 3.814569 3.751147 2.702828 12 C 2.518443 2.922493 2.559462 3.202173 2.845721 13 H 3.004884 3.499477 3.280553 4.280530 3.894651 14 H 3.387245 3.844676 3.324552 3.333931 2.805619 15 C 2.922589 2.518494 1.514624 2.845738 3.201902 16 C 3.694613 3.694869 3.936120 2.244610 2.244615 17 H 3.741139 3.741461 4.300751 3.089078 3.089075 18 H 4.756979 4.757183 4.848824 2.863683 2.863737 19 H 3.464757 3.975538 3.701153 2.212274 1.081401 20 H 3.975477 3.464716 2.518157 1.081400 2.212274 21 H 3.499965 3.005213 2.129094 3.894666 4.280344 22 H 3.844542 3.387183 2.155763 2.805280 3.333183 23 H 3.385380 2.134915 1.088927 2.703116 3.751324 6 7 8 9 10 6 H 0.000000 7 H 2.490694 0.000000 8 O 3.223311 4.010772 0.000000 9 O 4.011442 3.223365 2.288146 0.000000 10 C 3.377789 2.145452 3.853465 2.932069 0.000000 11 H 4.268890 2.458108 4.539801 3.069221 1.088926 12 C 4.009039 3.491844 4.375156 3.946829 1.514631 13 H 4.541727 3.866582 5.404970 4.898726 2.129069 14 H 4.923046 4.289372 4.643892 4.025112 2.155782 15 C 3.491885 4.009139 3.946858 4.375101 2.559475 16 C 3.831345 3.830885 1.420567 1.420497 3.935727 17 H 3.608582 3.607972 2.062540 2.062539 4.300281 18 H 4.889008 4.888632 2.074996 2.074928 4.848512 19 H 4.832102 4.079556 3.257683 2.109890 2.518054 20 H 4.079433 4.831930 2.109887 3.257646 3.701225 21 H 3.866888 4.542278 4.898825 5.405098 3.280867 22 H 4.289323 4.922883 4.024919 4.643335 3.324300 23 H 2.458074 4.268878 3.069713 4.540330 3.814571 11 12 13 14 15 11 H 0.000000 12 C 2.218842 0.000000 13 H 2.586056 1.098724 0.000000 14 H 2.504993 1.098319 1.746809 0.000000 15 C 3.541362 1.557669 2.181349 2.203808 0.000000 16 C 4.311645 4.822263 5.825598 5.004815 4.822283 17 H 4.649858 5.374926 6.289887 5.719268 5.375025 18 H 5.127876 5.639090 6.680759 5.653702 5.639047 19 H 2.635473 2.777390 3.756862 2.339952 3.450566 20 H 4.484872 3.451071 4.500461 3.433441 2.777493 21 H 4.223520 2.181349 2.279746 2.897106 1.098724 22 H 4.211347 2.203819 2.897386 2.343556 1.098323 23 H 4.890671 3.541368 4.223206 4.211663 2.218826 16 17 18 19 20 16 C 0.000000 17 H 1.093576 0.000000 18 H 1.104521 1.806965 0.000000 19 H 3.162080 4.046361 3.564054 0.000000 20 H 3.162052 4.046351 3.563939 2.692464 0.000000 21 H 5.825775 6.290228 6.680814 4.499970 3.756807 22 H 5.004459 5.719037 5.653242 3.432388 2.339775 23 H 4.312291 4.650634 5.128413 4.484841 2.635573 21 22 23 21 H 0.000000 22 H 1.746797 0.000000 23 H 2.585910 2.505083 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 -0.813664 0.705423 1.466923 2 6 0 -0.813924 -0.706020 1.466659 3 6 0 -1.103083 -1.366435 0.286706 4 6 0 0.755845 -0.691659 -0.889981 5 6 0 0.755814 0.691732 -0.889869 6 1 0 -0.370842 -1.245877 2.299710 7 1 0 -0.370360 1.244817 2.300156 8 8 0 1.797259 -1.144090 -0.083295 9 8 0 1.797392 1.144056 -0.083283 10 6 0 -1.102666 1.366357 0.287218 11 1 0 -0.963621 2.445283 0.238793 12 6 0 -2.082692 0.779123 -0.707173 13 1 0 -3.087693 1.140096 -0.448588 14 1 0 -1.882914 1.172379 -1.713028 15 6 0 -2.082718 -0.778545 -0.707672 16 6 0 2.587410 -0.000021 0.207871 17 1 0 2.854972 -0.000085 1.268210 18 1 0 3.495002 -0.000052 -0.421607 19 1 0 0.450491 1.346326 -1.694674 20 1 0 0.450594 -1.346137 -1.694907 21 1 0 -3.087840 -1.139649 -0.449738 22 1 0 -1.882554 -1.171177 -1.713698 23 1 0 -0.964370 -2.445387 0.237908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533376 0.9990132 0.9274069 ********************************************************************** 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 -- -19.16816 -19.16815 -10.28603 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60787 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52882 -0.50066 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45311 -0.45144 -0.43987 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37955 -0.36267 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32854 -0.32253 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19049 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14564 0.15451 Alpha virt. eigenvalues -- 0.16964 0.17166 0.17519 0.18003 0.19724 Alpha virt. eigenvalues -- 0.20299 0.21249 0.24290 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32869 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50572 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68027 0.69179 0.72548 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81304 0.82472 0.83568 Alpha virt. eigenvalues -- 0.84779 0.84912 0.85908 0.86660 0.88226 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95053 0.96228 0.97336 0.98563 1.01138 Alpha virt. eigenvalues -- 1.05340 1.07604 1.12047 1.12964 1.14031 Alpha virt. eigenvalues -- 1.14806 1.19961 1.20298 1.25151 1.28992 Alpha virt. eigenvalues -- 1.31436 1.32928 1.39995 1.41505 1.44141 Alpha virt. eigenvalues -- 1.46297 1.48674 1.53314 1.56373 1.58421 Alpha virt. eigenvalues -- 1.62901 1.64397 1.67994 1.73241 1.74687 Alpha virt. eigenvalues -- 1.75981 1.79210 1.85799 1.87093 1.89378 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01310 2.01545 2.02324 2.05918 2.07780 Alpha virt. eigenvalues -- 2.09878 2.11357 2.18132 2.18382 2.23780 Alpha virt. eigenvalues -- 2.26187 2.27811 2.27957 2.31624 2.31861 Alpha virt. eigenvalues -- 2.37237 2.41458 2.44861 2.45988 2.46409 Alpha virt. eigenvalues -- 2.48233 2.51086 2.55049 2.59076 2.63366 Alpha virt. eigenvalues -- 2.64871 2.67413 2.69191 2.70149 2.75472 Alpha virt. eigenvalues -- 2.76768 2.80341 2.88865 2.89669 2.94339 Alpha virt. eigenvalues -- 3.13273 3.13759 4.01196 4.12425 4.12772 Alpha virt. eigenvalues -- 4.22313 4.28833 4.36075 4.37987 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60324 4.87091 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16815 -10.28603 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 2 2S -0.00007 0.00004 -0.00003 -0.00021 0.00032 3 2PX -0.00004 0.00006 -0.00004 -0.00009 0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 0.00003 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 6 3S 0.00087 -0.00042 0.00056 0.00021 -0.00042 7 3PX 0.00008 -0.00006 0.00004 0.00015 -0.00041 8 3PY -0.00026 0.00013 0.00012 -0.00018 0.00110 9 3PZ -0.00027 0.00020 -0.00013 -0.00010 -0.00054 10 4XX -0.00006 0.00007 -0.00003 -0.00015 0.00015 11 4YY -0.00003 0.00005 -0.00001 -0.00013 0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 14 4XZ 0.00001 -0.00002 0.00002 -0.00003 0.00002 15 4YZ 0.00001 -0.00001 0.00000 -0.00004 -0.00001 16 2 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 17 2S 0.00008 -0.00001 -0.00003 -0.00021 -0.00032 18 2PX 0.00007 0.00002 -0.00004 -0.00009 -0.00005 19 2PY -0.00001 0.00000 -0.00001 -0.00005 0.00002 20 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 21 3S -0.00094 0.00025 0.00056 0.00021 0.00042 22 3PX -0.00010 0.00001 0.00004 0.00015 0.00041 23 3PY -0.00028 0.00007 -0.00012 0.00017 0.00110 24 3PZ 0.00033 -0.00003 -0.00013 -0.00011 0.00054 25 4XX 0.00009 0.00001 -0.00003 -0.00015 -0.00015 26 4YY 0.00005 0.00002 -0.00001 -0.00013 -0.00013 27 4ZZ 0.00004 0.00001 0.00000 -0.00014 -0.00013 28 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 29 4XZ -0.00001 -0.00001 0.00002 -0.00003 -0.00002 30 4YZ 0.00001 0.00000 0.00000 0.00004 0.00000 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 32 2S -0.00013 -0.00005 0.00008 -0.00039 -0.00093 33 2PX 0.00004 0.00003 0.00004 -0.00006 -0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 35 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 36 3S 0.00101 0.00022 -0.00054 0.00141 0.00418 37 3PX -0.00009 -0.00012 -0.00018 0.00077 0.00117 38 3PY 0.00042 0.00006 -0.00038 0.00027 0.00133 39 3PZ -0.00024 -0.00021 -0.00029 -0.00005 0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY -0.00001 -0.00001 -0.00002 0.00008 0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 -0.00009 45 4YZ -0.00002 -0.00002 -0.00002 0.00000 -0.00001 46 4 C 1S 0.00001 0.00000 -0.00012 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-0.00003 0.00000 -0.00002 -0.00001 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 17 H 1S 0.22384 177 2S 0.11189 0.15553 178 18 H 1S -0.00071 -0.01130 0.22403 179 2S -0.01252 -0.04314 0.12518 0.21152 180 19 H 1S 0.00000 -0.00001 0.00000 0.00002 0.21512 181 2S -0.00001 -0.00030 0.00002 0.00068 0.10465 182 20 H 1S 0.00000 -0.00001 0.00000 0.00002 0.00000 183 2S -0.00001 -0.00030 0.00002 0.00068 -0.00011 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 2S 0.14251 182 20 H 1S -0.00011 0.21512 183 2S -0.00002 0.10465 0.14251 184 21 H 1S 0.00000 0.00000 -0.00001 0.21519 185 2S 0.00001 0.00000 -0.00027 0.11332 0.15965 186 22 H 1S -0.00002 0.00000 0.00081 -0.00052 -0.00805 187 2S -0.00048 0.00064 0.00647 -0.00875 -0.02613 188 23 H 1S 0.00000 0.00000 -0.00007 0.00000 -0.00016 189 2S -0.00004 -0.00013 0.00021 -0.00011 -0.00027 186 187 188 189 186 22 H 1S 0.21677 187 2S 0.11804 0.17242 188 23 H 1S -0.00001 -0.00039 0.21689 189 2S -0.00029 -0.00053 0.11507 0.16313 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70787 3 2PX 0.60697 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49777 7 3PX 0.40284 8 3PY 0.20001 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70787 18 2PX 0.60695 19 2PY 0.74877 20 2PZ 0.72130 21 3S 0.49775 22 3PX 0.40285 23 3PY 0.20003 24 3PZ 0.21530 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00313 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60223 34 2PY 0.72573 35 2PZ 0.69721 36 3S 0.58677 37 3PX 0.33977 38 3PY 0.24541 39 3PZ 0.24614 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99220 47 2S 0.70368 48 2PX 0.60644 49 2PY 0.75457 50 2PZ 0.64393 51 3S 0.48904 52 3PX 0.27369 53 3PY 0.17607 54 3PZ 0.24782 55 4XX -0.00673 56 4YY 0.00492 57 4ZZ -0.00147 58 4XY 0.01211 59 4XZ 0.01183 60 4YZ 0.01347 61 5 C 1S 1.99220 62 2S 0.70368 63 2PX 0.60643 64 2PY 0.75458 65 2PZ 0.64392 66 3S 0.48906 67 3PX 0.27365 68 3PY 0.17607 69 3PZ 0.24786 70 4XX -0.00673 71 4YY 0.00492 72 4ZZ -0.00148 73 4XY 0.01212 74 4XZ 0.01183 75 4YZ 0.01347 76 6 H 1S 0.53326 77 2S 0.34345 78 7 H 1S 0.53326 79 2S 0.34345 80 8 O 1S 1.99235 81 2S 0.89849 82 2PX 0.90465 83 2PY 0.96622 84 2PZ 1.04401 85 3S 1.01130 86 3PX 0.48637 87 3PY 0.56111 88 3PZ 0.60064 89 4XX 0.00298 90 4YY -0.00141 91 4ZZ -0.00756 92 4XY 0.00877 93 4XZ 0.00462 94 4YZ 0.00584 95 9 O 1S 1.99235 96 2S 0.89848 97 2PX 0.90464 98 2PY 0.96621 99 2PZ 1.04405 100 3S 1.01129 101 3PX 0.48634 102 3PY 0.56108 103 3PZ 0.60067 104 4XX 0.00299 105 4YY -0.00141 106 4ZZ -0.00756 107 4XY 0.00877 108 4XZ 0.00462 109 4YZ 0.00584 110 10 C 1S 1.99262 111 2S 0.70375 112 2PX 0.60227 113 2PY 0.72574 114 2PZ 0.69716 115 3S 0.58679 116 3PX 0.33968 117 3PY 0.24544 118 3PZ 0.24618 119 4XX -0.01606 120 4YY 0.01166 121 4ZZ -0.00554 122 4XY 0.00345 123 4XZ 0.00783 124 4YZ 0.00693 125 11 H 1S 0.53316 126 2S 0.34211 127 12 C 1S 1.99218 128 2S 0.68146 129 2PX 0.70886 130 2PY 0.68425 131 2PZ 0.71024 132 3S 0.58577 133 3PX 0.31162 134 3PY 0.27244 135 3PZ 0.30474 136 4XX 0.00442 137 4YY -0.00230 138 4ZZ 0.00462 139 4XY 0.00713 140 4XZ 0.00536 141 4YZ 0.00752 142 13 H 1S 0.52925 143 2S 0.32172 144 14 H 1S 0.53342 145 2S 0.33924 146 15 C 1S 1.99218 147 2S 0.68146 148 2PX 0.70887 149 2PY 0.68424 150 2PZ 0.71024 151 3S 0.58577 152 3PX 0.31163 153 3PY 0.27241 154 3PZ 0.30475 155 4XX 0.00442 156 4YY -0.00230 157 4ZZ 0.00462 158 4XY 0.00713 159 4XZ 0.00535 160 4YZ 0.00751 161 16 C 1S 1.99194 162 2S 0.71161 163 2PX 0.67638 164 2PY 0.53363 165 2PZ 0.77477 166 3S 0.44897 167 3PX 0.18885 168 3PY 0.10121 169 3PZ 0.28839 170 4XX 0.00763 171 4YY 0.00402 172 4ZZ 0.01051 173 4XY 0.02512 174 4XZ 0.01630 175 4YZ 0.01271 176 17 H 1S 0.54105 177 2S 0.30638 178 18 H 1S 0.54065 179 2S 0.33331 180 19 H 1S 0.52886 181 2S 0.31106 182 20 H 1S 0.52886 183 2S 0.31106 184 21 H 1S 0.52925 185 2S 0.32172 186 22 H 1S 0.53342 187 2S 0.33924 188 23 H 1S 0.53316 189 2S 0.34212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863801 0.513822 -0.040452 -0.027139 -0.014274 -0.050073 2 C 0.513822 4.863728 0.567587 -0.014266 -0.027129 0.366953 3 C -0.040452 0.567587 4.996716 0.108660 -0.005095 -0.049077 4 C -0.027139 -0.014266 0.108660 4.925723 0.511416 0.000047 5 C -0.014274 -0.027129 -0.005095 0.511416 4.925742 0.000247 6 H -0.050073 0.366953 -0.049077 0.000047 0.000247 0.612046 7 H 0.366955 -0.050071 0.005862 0.000247 0.000047 -0.007056 8 O 0.002496 0.001628 -0.020431 0.232670 -0.040890 0.000453 9 O 0.001626 0.002490 -0.000063 -0.040893 0.232674 -0.000013 10 C 0.567556 -0.040453 -0.023077 -0.005097 0.108673 0.005863 11 H -0.038391 0.007059 0.000197 0.000945 -0.008928 -0.000146 12 C -0.024798 -0.030115 -0.035095 -0.008678 -0.016337 -0.000116 13 H -0.005810 0.001829 0.002203 0.000388 0.002106 -0.000002 14 H 0.003491 0.000899 0.001631 0.000463 -0.005287 0.000016 15 C -0.030123 -0.024798 0.371245 -0.016321 -0.008676 0.005622 16 C 0.002093 0.002091 0.001061 -0.062504 -0.062509 0.000109 17 H -0.000027 -0.000028 0.000223 0.005084 0.005081 0.000088 18 H 0.000173 0.000173 -0.000104 0.005053 0.005055 0.000002 19 H -0.000241 0.001155 0.001566 -0.045541 0.363413 0.000012 20 H 0.001156 -0.000243 -0.025381 0.363417 -0.045549 -0.000105 21 H 0.001826 -0.005804 -0.034288 0.002106 0.000388 -0.000064 22 H 0.000900 0.003488 -0.037714 -0.005291 0.000464 -0.000185 23 H 0.007059 -0.038390 0.361727 -0.008922 0.000944 -0.007911 7 8 9 10 11 12 1 C 0.366955 0.002496 0.001626 0.567556 -0.038391 -0.024798 2 C -0.050071 0.001628 0.002490 -0.040453 0.007059 -0.030115 3 C 0.005862 -0.020431 -0.000063 -0.023077 0.000197 -0.035095 4 C 0.000247 0.232670 -0.040893 -0.005097 0.000945 -0.008678 5 C 0.000047 -0.040890 0.232674 0.108673 -0.008928 -0.016337 6 H -0.007056 0.000453 -0.000013 0.005863 -0.000146 -0.000116 7 H 0.612044 -0.000013 0.000454 -0.049079 -0.007911 0.005622 8 O -0.000013 8.198831 -0.045998 -0.000064 -0.000014 0.000172 9 O 0.000454 -0.045998 8.198832 -0.020440 0.000695 0.000367 10 C -0.049079 -0.000064 -0.020440 4.996769 0.361728 0.371225 11 H -0.007911 -0.000014 0.000695 0.361728 0.610154 -0.053191 12 C 0.005622 0.000172 0.000367 0.371225 -0.053191 5.075106 13 H -0.000064 -0.000001 -0.000024 -0.034291 -0.000541 0.368641 14 H -0.000185 -0.000004 0.000142 -0.037705 -0.001213 0.356913 15 C -0.000116 0.000366 0.000171 -0.035087 0.005215 0.329143 16 C 0.000109 0.265657 0.265680 0.001061 -0.000074 0.000003 17 H 0.000088 -0.034097 -0.034098 0.000224 0.000003 -0.000003 18 H 0.000002 -0.050448 -0.050461 -0.000104 0.000000 0.000003 19 H -0.000105 0.002096 -0.034866 -0.025387 0.000007 -0.002063 20 H 0.000012 -0.034865 0.002095 0.001566 -0.000045 0.000178 21 H -0.000002 -0.000024 -0.000001 0.002207 -0.000109 -0.035155 22 H 0.000016 0.000142 -0.000004 0.001627 -0.000165 -0.028741 23 H -0.000146 0.000694 -0.000014 0.000197 -0.000003 0.005215 13 14 15 16 17 18 1 C -0.005810 0.003491 -0.030123 0.002093 -0.000027 0.000173 2 C 0.001829 0.000899 -0.024798 0.002091 -0.000028 0.000173 3 C 0.002203 0.001631 0.371245 0.001061 0.000223 -0.000104 4 C 0.000388 0.000463 -0.016321 -0.062504 0.005084 0.005053 5 C 0.002106 -0.005287 -0.008676 -0.062509 0.005081 0.005055 6 H -0.000002 0.000016 0.005622 0.000109 0.000088 0.000002 7 H -0.000064 -0.000185 -0.000116 0.000109 0.000088 0.000002 8 O -0.000001 -0.000004 0.000366 0.265657 -0.034097 -0.050448 9 O -0.000024 0.000142 0.000171 0.265680 -0.034098 -0.050461 10 C -0.034291 -0.037705 -0.035087 0.001061 0.000224 -0.000104 11 H -0.000541 -0.001213 0.005215 -0.000074 0.000003 0.000000 12 C 0.368641 0.356913 0.329143 0.000003 -0.000003 0.000003 13 H 0.601469 -0.043447 -0.035155 0.000000 0.000000 0.000000 14 H -0.043447 0.625237 -0.028744 -0.000011 -0.000001 0.000001 15 C -0.035155 -0.028744 5.075096 0.000003 -0.000003 0.000003 16 C 0.000000 -0.000011 0.000003 4.653357 0.370044 0.344937 17 H 0.000000 -0.000001 -0.000003 0.370044 0.603153 -0.067671 18 H 0.000000 0.000001 0.000003 0.344937 -0.067671 0.685910 19 H -0.000275 0.007911 0.000177 0.005512 -0.000316 0.000719 20 H 0.000014 -0.000510 -0.002069 0.005512 -0.000316 0.000720 21 H -0.010679 0.004710 0.368640 0.000000 0.000000 0.000000 22 H 0.004712 -0.011486 0.356904 -0.000011 -0.000001 0.000001 23 H -0.000109 -0.000165 -0.053194 -0.000074 0.000003 0.000000 19 20 21 22 23 1 C -0.000241 0.001156 0.001826 0.000900 0.007059 2 C 0.001155 -0.000243 -0.005804 0.003488 -0.038390 3 C 0.001566 -0.025381 -0.034288 -0.037714 0.361727 4 C -0.045541 0.363417 0.002106 -0.005291 -0.008922 5 C 0.363413 -0.045549 0.000388 0.000464 0.000944 6 H 0.000012 -0.000105 -0.000064 -0.000185 -0.007911 7 H -0.000105 0.000012 -0.000002 0.000016 -0.000146 8 O 0.002096 -0.034865 -0.000024 0.000142 0.000694 9 O -0.034866 0.002095 -0.000001 -0.000004 -0.000014 10 C -0.025387 0.001566 0.002207 0.001627 0.000197 11 H 0.000007 -0.000045 -0.000109 -0.000165 -0.000003 12 C -0.002063 0.000178 -0.035155 -0.028741 0.005215 13 H -0.000275 0.000014 -0.010679 0.004712 -0.000109 14 H 0.007911 -0.000510 0.004710 -0.011486 -0.000165 15 C 0.000177 -0.002069 0.368640 0.356904 -0.053194 16 C 0.005512 0.005512 0.000000 -0.000011 -0.000074 17 H -0.000316 -0.000316 0.000000 -0.000001 0.000003 18 H 0.000719 0.000720 0.000000 0.000001 0.000000 19 H 0.566931 -0.000242 0.000014 -0.000511 -0.000045 20 H -0.000242 0.566927 -0.000275 0.007916 0.000008 21 H 0.000014 -0.000275 0.601477 -0.043453 -0.000543 22 H -0.000511 0.007916 -0.043453 0.625261 -0.001210 23 H -0.000045 0.000008 -0.000543 -0.001210 0.610161 Mulliken charges: 1 1 C -0.101625 2 C -0.101605 3 C -0.147902 4 C 0.078433 5 C 0.078423 6 H 0.123291 7 H 0.123291 8 O -0.478357 9 O -0.478352 10 C -0.147911 11 H 0.124728 12 C -0.278297 13 H 0.149032 14 H 0.127346 15 C -0.278300 16 C 0.207952 17 H 0.152568 18 H 0.126037 19 H 0.160081 20 H 0.160081 21 H 0.149025 22 H 0.127342 23 H 0.124718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021666 2 C 0.021686 3 C -0.023184 4 C 0.238513 5 C 0.238504 8 O -0.478357 9 O -0.478352 10 C -0.023183 12 C -0.001919 15 C -0.001933 16 C 0.486558 Electronic spatial extent (au): = 1485.2065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.0002 Z= -1.0835 Tot= 1.0910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5595 YY= -66.3033 ZZ= -62.1436 XY= -0.0003 XZ= 2.8260 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4426 YY= -2.3012 ZZ= 1.8586 XY= -0.0003 XZ= 2.8260 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7677 YYY= 0.0000 ZZZ= -0.9051 XYY= -4.0793 XXY= -0.0010 XXZ= 0.4507 XZZ= 11.0204 YZZ= -0.0011 YYZ= -2.8070 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9236 YYYY= -453.5247 ZZZZ= -374.8436 XXXY= -0.0048 XXXZ= 18.8591 YYYX= 0.0035 YYYZ= -0.0013 ZZZX= 10.3909 ZZZY= -0.0025 XXYY= -281.2290 XXZZ= -255.2386 YYZZ= -134.5050 XXYZ= 0.0027 YYXZ= 1.1877 ZZXY= -0.0006 N-N= 6.491380521995D+02 E-N=-2.463383597088D+03 KE= 4.958692172174D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168159 29.026228 2 O -19.168153 29.026391 3 O -10.286027 15.888300 4 O -10.237381 15.880865 5 O -10.236773 15.892189 6 O -10.185785 15.881678 7 O -10.185615 15.887774 8 O -10.184997 15.891293 9 O -10.184982 15.885116 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290500 13 O -1.006414 2.783789 14 O -0.830582 1.393771 15 O -0.761111 1.732924 16 O -0.735991 1.473513 17 O -0.729959 1.511905 18 O -0.641463 1.871438 19 O -0.607866 1.698139 20 O -0.606737 1.503780 21 O -0.585294 1.405901 22 O -0.528817 1.344160 23 O -0.500661 1.235541 24 O -0.494693 0.988584 25 O -0.470847 1.372434 26 O -0.453105 1.129983 27 O -0.451440 1.557975 28 O -0.439870 1.455780 29 O -0.408475 1.373776 30 O -0.397519 1.222849 31 O -0.388487 1.335619 32 O -0.379545 1.737504 33 O -0.362669 1.576196 34 O -0.351205 2.032135 35 O -0.345834 1.372205 36 O -0.328536 2.080485 37 O -0.322526 1.473726 38 O -0.317250 1.376133 39 O -0.274662 1.485460 40 O -0.196481 1.364396 41 O -0.190493 1.731471 42 V -0.004621 1.485939 43 V 0.015439 1.609561 44 V 0.080998 0.915241 45 V 0.109301 1.687716 46 V 0.112671 1.183796 47 V 0.119642 0.934058 48 V 0.130577 1.027733 49 V 0.133836 1.168746 50 V 0.145640 1.769782 51 V 0.154507 1.476228 52 V 0.169643 1.340333 53 V 0.171661 1.165626 54 V 0.175186 1.481072 55 V 0.180027 1.674306 56 V 0.197239 1.279892 57 V 0.202994 1.210192 58 V 0.212489 2.247210 59 V 0.242897 1.377267 60 V 0.243185 1.426443 61 V 0.247895 1.298360 62 V 0.305770 1.659863 63 V 0.317429 1.461565 64 V 0.328690 1.784183 65 V 0.375843 2.420587 66 V 0.435522 1.974821 67 V 0.470775 1.835991 68 V 0.482679 1.849645 69 V 0.487321 1.724101 70 V 0.505722 1.943190 71 V 0.530406 2.091205 72 V 0.534076 2.106845 73 V 0.546815 2.682747 74 V 0.570179 2.010607 75 V 0.573647 2.105214 76 V 0.582496 1.892860 77 V 0.582919 2.333163 78 V 0.605973 2.037423 79 V 0.626446 1.941511 80 V 0.646687 2.544737 81 V 0.651718 2.585721 82 V 0.680275 2.396445 83 V 0.691794 2.207608 84 V 0.725477 2.419956 85 V 0.738152 2.502935 86 V 0.747139 2.102355 87 V 0.763050 2.595229 88 V 0.804864 2.690007 89 V 0.813041 2.493351 90 V 0.824722 2.635978 91 V 0.835675 2.550269 92 V 0.847793 2.543591 93 V 0.849115 2.717521 94 V 0.859080 2.467795 95 V 0.866603 2.758906 96 V 0.882265 2.477020 97 V 0.888050 2.763380 98 V 0.891085 2.716583 99 V 0.897240 2.420972 100 V 0.904018 2.640526 101 V 0.919503 2.645798 102 V 0.950534 2.581745 103 V 0.962277 2.723083 104 V 0.973360 2.502848 105 V 0.985632 2.701325 106 V 1.011379 2.627295 107 V 1.053401 2.444237 108 V 1.076043 2.863622 109 V 1.120471 2.669904 110 V 1.129639 2.449094 111 V 1.140312 2.491411 112 V 1.148061 2.912684 113 V 1.199609 2.731601 114 V 1.202981 2.410166 115 V 1.251507 2.443007 116 V 1.289919 2.612290 117 V 1.314364 3.089901 118 V 1.329277 2.513600 119 V 1.399951 2.550968 120 V 1.415053 2.593830 121 V 1.441407 2.613720 122 V 1.462970 2.614722 123 V 1.486736 2.665497 124 V 1.533141 2.751250 125 V 1.563732 2.815652 126 V 1.584206 2.784727 127 V 1.629009 2.826499 128 V 1.643971 2.794598 129 V 1.679945 2.875309 130 V 1.732407 2.883745 131 V 1.746874 2.873397 132 V 1.759813 3.108673 133 V 1.792105 3.008200 134 V 1.857988 3.081151 135 V 1.870925 3.167555 136 V 1.893777 3.375289 137 V 1.898640 3.266197 138 V 1.944159 3.272897 139 V 1.961286 3.454083 140 V 1.963131 3.439482 141 V 1.988870 3.731605 142 V 2.013099 3.677835 143 V 2.015448 3.675970 144 V 2.023237 3.500388 145 V 2.059182 3.569057 146 V 2.077797 3.498365 147 V 2.098782 3.469753 148 V 2.113569 3.535385 149 V 2.181322 3.674270 150 V 2.183817 3.631776 151 V 2.237804 3.551411 152 V 2.261875 3.625926 153 V 2.278108 3.580568 154 V 2.279570 3.533893 155 V 2.316244 3.724336 156 V 2.318612 3.591517 157 V 2.372366 3.754073 158 V 2.414579 3.847193 159 V 2.448606 3.809326 160 V 2.459877 3.794987 161 V 2.464085 3.874495 162 V 2.482327 3.840227 163 V 2.510858 4.035295 164 V 2.550489 3.953306 165 V 2.590764 4.382975 166 V 2.633662 4.414777 167 V 2.648709 4.252924 168 V 2.674129 4.230520 169 V 2.691912 4.389569 170 V 2.701490 4.314904 171 V 2.754717 4.306702 172 V 2.767678 4.287795 173 V 2.803413 4.638407 174 V 2.888650 4.501891 175 V 2.896689 4.659968 176 V 2.943390 4.756895 177 V 3.132733 4.935515 178 V 3.137586 4.878581 179 V 4.011963 10.923991 180 V 4.124252 10.774192 181 V 4.127720 10.127416 182 V 4.223134 10.318039 183 V 4.288326 10.231738 184 V 4.360747 10.435515 185 V 4.379870 10.329316 186 V 4.448618 10.394574 187 V 4.509006 10.502762 188 V 4.603237 10.567440 189 V 4.870914 11.529491 Total kinetic energy from orbitals= 4.958692172174D+02 1\1\GINC-CX1-1-10-2\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\07-Mar-201 7\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity i nt=grid=ultrafine pop=full gfprint\\ex2 endo ts dft b3lyp 6-31gd gfpri nt\\0,1\C,0.7849411467,-0.7050423307,1.5294843173\C,0.7854005627,0.706 4007983,1.5287864682\C,1.1081883168,1.366405315,0.3573547869\C,-0.7165 10975,0.6914931391,-0.8716667806\C,-0.7166714941,-0.6918978832,-0.8711 209678\H,0.3188102701,1.2465778803,2.3486906737\H,0.3179770988,-1.2441 152596,2.3499028957\O,-1.7804494932,1.1443115291,-0.0951557258\O,-1.78 08939785,-1.1438339072,-0.0944311463\C,1.1073857156,-1.3663862678,0.35 8710029\H,0.9696312925,-2.4453099096,0.3066763695\C,2.1154561541,-0.77 9591877,-0.6075054016\H,3.1126232798,-1.1406105994,-0.3202460843\H,1.9 443978348,-1.1731408114,-1.6185265728\C,2.115708865,0.7780765463,-0.60 84912814\C,-2.5787397339,0.0004353768,0.1737115101\H,-2.8764385132,0.0 00869149,1.2259874113\H,-3.468007732,0.0003824562,-0.4813984984\H,-0.3 886056709,-1.3467858105,-1.6666847198\H,-0.3883357662,1.3456778579,-1. 6677627305\H,3.1131130078,1.1391346332,-0.3221051183\H,1.9443755333,1. 1704149579,-1.6199397716\H,0.9710702791,2.4453600174,0.3042823376\\Ver sion=ES64L-G09RevD.01\State=1-A\HF=-500.4905865\RMSD=7.229e-09\RMSF=5. 365e-06\Dipole=0.0624343,-0.0002117,-0.4246735\Quadrupole=0.4497517,-1 .7108874,1.2611357,-0.0011895,-2.1276469,0.0012972\PG=C01 [X(C9H12O2)] \\@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 1 hours 14 minutes 5.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Mar 7 14:50:13 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: "chk.chk" ------------------------------------ ex2 endo ts dft b3lyp 6-31gd gfprint ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7849411467,-0.7050423307,1.5294843173 C,0,0.7854005627,0.7064007983,1.5287864682 C,0,1.1081883168,1.366405315,0.3573547869 C,0,-0.716510975,0.6914931391,-0.8716667806 C,0,-0.7166714941,-0.6918978832,-0.8711209678 H,0,0.3188102701,1.2465778803,2.3486906737 H,0,0.3179770988,-1.2441152596,2.3499028957 O,0,-1.7804494932,1.1443115291,-0.0951557258 O,0,-1.7808939785,-1.1438339072,-0.0944311463 C,0,1.1073857156,-1.3663862678,0.358710029 H,0,0.9696312925,-2.4453099096,0.3066763695 C,0,2.1154561541,-0.779591877,-0.6075054016 H,0,3.1126232798,-1.1406105994,-0.3202460843 H,0,1.9443978348,-1.1731408114,-1.6185265728 C,0,2.115708865,0.7780765463,-0.6084912814 C,0,-2.5787397339,0.0004353768,0.1737115101 H,0,-2.8764385132,0.000869149,1.2259874113 H,0,-3.468007732,0.0003824562,-0.4813984984 H,0,-0.3886056709,-1.3467858105,-1.6666847198 H,0,-0.3883357662,1.3456778579,-1.6677627305 H,0,3.1131130078,1.1391346332,-0.3221051183 H,0,1.9443755333,1.1704149579,-1.6199397716 H,0,0.9710702791,2.4453600174,0.3042823376 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.3828 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.3012 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,23) 1.0889 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3834 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.3928 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.0814 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.3929 calculate D2E/DX2 analytically ! ! R13 R(5,10) 2.301 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.0814 calculate D2E/DX2 analytically ! ! R15 R(8,16) 1.4206 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.4205 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0889 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.5146 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(15,21) 1.0987 calculate D2E/DX2 analytically ! ! R23 R(15,22) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.7624 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 118.5405 calculate D2E/DX2 analytically ! ! A3 A(7,1,10) 120.1317 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5419 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7617 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.1305 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 97.3174 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.6704 calculate D2E/DX2 analytically ! ! A9 A(2,3,23) 119.0014 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 94.1841 calculate D2E/DX2 analytically ! ! A11 A(4,3,23) 99.4812 calculate D2E/DX2 analytically ! ! A12 A(15,3,23) 115.9481 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 107.0477 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 102.2745 calculate D2E/DX2 analytically ! ! A15 A(3,4,20) 88.5742 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 108.9533 calculate D2E/DX2 analytically ! ! A17 A(5,4,20) 127.2481 calculate D2E/DX2 analytically ! ! A18 A(8,4,20) 116.4593 calculate D2E/DX2 analytically ! ! A19 A(4,5,9) 108.9519 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 107.0525 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 127.248 calculate D2E/DX2 analytically ! ! A22 A(9,5,10) 102.2711 calculate D2E/DX2 analytically ! ! A23 A(9,5,19) 116.4572 calculate D2E/DX2 analytically ! ! A24 A(10,5,19) 88.5788 calculate D2E/DX2 analytically ! ! A25 A(4,8,16) 105.8423 calculate D2E/DX2 analytically ! ! A26 A(5,9,16) 105.8449 calculate D2E/DX2 analytically ! ! A27 A(1,10,5) 97.3243 calculate D2E/DX2 analytically ! ! A28 A(1,10,11) 119.002 calculate D2E/DX2 analytically ! ! A29 A(1,10,12) 120.6656 calculate D2E/DX2 analytically ! ! A30 A(5,10,11) 99.4747 calculate D2E/DX2 analytically ! ! A31 A(5,10,12) 94.1912 calculate D2E/DX2 analytically ! ! A32 A(11,10,12) 115.9491 calculate D2E/DX2 analytically ! ! A33 A(10,12,13) 108.0566 calculate D2E/DX2 analytically ! ! A34 A(10,12,14) 110.166 calculate D2E/DX2 analytically ! ! A35 A(10,12,15) 112.8257 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 105.3242 calculate D2E/DX2 analytically ! ! A37 A(13,12,15) 109.1837 calculate D2E/DX2 analytically ! ! A38 A(14,12,15) 110.9628 calculate D2E/DX2 analytically ! ! A39 A(3,15,12) 112.8252 calculate D2E/DX2 analytically ! ! A40 A(3,15,21) 108.0589 calculate D2E/DX2 analytically ! ! A41 A(3,15,22) 110.1647 calculate D2E/DX2 analytically ! ! A42 A(12,15,21) 109.1837 calculate D2E/DX2 analytically ! ! A43 A(12,15,22) 110.9635 calculate D2E/DX2 analytically ! ! A44 A(21,15,22) 105.323 calculate D2E/DX2 analytically ! ! A45 A(8,16,9) 107.2946 calculate D2E/DX2 analytically ! ! A46 A(8,16,17) 109.559 calculate D2E/DX2 analytically ! ! A47 A(8,16,18) 109.8901 calculate D2E/DX2 analytically ! ! A48 A(9,16,17) 109.5638 calculate D2E/DX2 analytically ! ! A49 A(9,16,18) 109.8895 calculate D2E/DX2 analytically ! ! A50 A(17,16,18) 110.5818 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -165.7535 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 0.0018 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 0.004 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,6) 165.7593 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,5) -66.0252 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) -171.1556 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,12) 33.2908 calculate D2E/DX2 analytically ! ! D8 D(7,1,10,5) 99.6782 calculate D2E/DX2 analytically ! ! D9 D(7,1,10,11) -5.4521 calculate D2E/DX2 analytically ! ! D10 D(7,1,10,12) -161.0058 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 66.0187 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) -33.2858 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,23) 171.1523 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,4) -99.6826 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,15) 161.013 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,23) 5.451 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -57.1051 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 57.3757 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,20) 174.165 calculate D2E/DX2 analytically ! ! D20 D(15,3,4,5) 64.5668 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,8) 179.0476 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,20) -64.163 calculate D2E/DX2 analytically ! ! D23 D(23,3,4,5) -178.2382 calculate D2E/DX2 analytically ! ! D24 D(23,3,4,8) -63.7574 calculate D2E/DX2 analytically ! ! D25 D(23,3,4,20) 53.032 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,12) 31.5253 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,21) -89.2864 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,22) 156.1414 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,12) -69.5361 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,21) 169.6522 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,22) 55.08 calculate D2E/DX2 analytically ! ! D32 D(23,3,15,12) -172.2029 calculate D2E/DX2 analytically ! ! D33 D(23,3,15,21) 66.9854 calculate D2E/DX2 analytically ! ! D34 D(23,3,15,22) -47.5868 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) 109.9132 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,10) 0.013 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) -101.5612 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,9) 0.0108 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,10) -109.8893 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,19) 148.5365 calculate D2E/DX2 analytically ! ! D41 D(20,4,5,9) -148.5226 calculate D2E/DX2 analytically ! ! D42 D(20,4,5,10) 101.5772 calculate D2E/DX2 analytically ! ! D43 D(20,4,5,19) 0.003 calculate D2E/DX2 analytically ! ! D44 D(3,4,8,16) -123.778 calculate D2E/DX2 analytically ! ! D45 D(5,4,8,16) -10.7026 calculate D2E/DX2 analytically ! ! D46 D(20,4,8,16) 141.6427 calculate D2E/DX2 analytically ! ! D47 D(4,5,9,16) 10.6862 calculate D2E/DX2 analytically ! ! D48 D(10,5,9,16) 123.7648 calculate D2E/DX2 analytically ! ! D49 D(19,5,9,16) -141.6529 calculate D2E/DX2 analytically ! ! D50 D(4,5,10,1) 57.0827 calculate D2E/DX2 analytically ! ! D51 D(4,5,10,11) 178.2166 calculate D2E/DX2 analytically ! ! D52 D(4,5,10,12) -64.5869 calculate D2E/DX2 analytically ! ! D53 D(9,5,10,1) -57.3969 calculate D2E/DX2 analytically ! ! D54 D(9,5,10,11) 63.7371 calculate D2E/DX2 analytically ! ! D55 D(9,5,10,12) -179.0665 calculate D2E/DX2 analytically ! ! D56 D(19,5,10,1) -174.1848 calculate D2E/DX2 analytically ! ! D57 D(19,5,10,11) -53.0509 calculate D2E/DX2 analytically ! ! D58 D(19,5,10,12) 64.1456 calculate D2E/DX2 analytically ! ! D59 D(4,8,16,9) 17.2262 calculate D2E/DX2 analytically ! ! D60 D(4,8,16,17) 136.0953 calculate D2E/DX2 analytically ! ! D61 D(4,8,16,18) -102.2178 calculate D2E/DX2 analytically ! ! D62 D(5,9,16,8) -17.2199 calculate D2E/DX2 analytically ! ! D63 D(5,9,16,17) -136.0859 calculate D2E/DX2 analytically ! ! D64 D(5,9,16,18) 102.2244 calculate D2E/DX2 analytically ! ! D65 D(1,10,12,13) 89.2527 calculate D2E/DX2 analytically ! ! D66 D(1,10,12,14) -156.1743 calculate D2E/DX2 analytically ! ! D67 D(1,10,12,15) -31.5577 calculate D2E/DX2 analytically ! ! D68 D(5,10,12,13) -169.6742 calculate D2E/DX2 analytically ! ! D69 D(5,10,12,14) -55.1012 calculate D2E/DX2 analytically ! ! D70 D(5,10,12,15) 69.5153 calculate D2E/DX2 analytically ! ! D71 D(11,10,12,13) -67.011 calculate D2E/DX2 analytically ! ! D72 D(11,10,12,14) 47.562 calculate D2E/DX2 analytically ! ! D73 D(11,10,12,15) 172.1785 calculate D2E/DX2 analytically ! ! D74 D(10,12,15,3) 0.0213 calculate D2E/DX2 analytically ! ! D75 D(10,12,15,21) 120.1893 calculate D2E/DX2 analytically ! ! D76 D(10,12,15,22) -124.1571 calculate D2E/DX2 analytically ! ! D77 D(13,12,15,3) -120.1441 calculate D2E/DX2 analytically ! ! D78 D(13,12,15,21) 0.0239 calculate D2E/DX2 analytically ! ! D79 D(13,12,15,22) 115.6775 calculate D2E/DX2 analytically ! ! D80 D(14,12,15,3) 124.2012 calculate D2E/DX2 analytically ! ! D81 D(14,12,15,21) -115.6308 calculate D2E/DX2 analytically ! ! D82 D(14,12,15,22) 0.0228 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 0.784941 -0.705042 1.529484 2 6 0 0.785401 0.706401 1.528786 3 6 0 1.108188 1.366405 0.357355 4 6 0 -0.716511 0.691493 -0.871667 5 6 0 -0.716671 -0.691898 -0.871121 6 1 0 0.318810 1.246578 2.348691 7 1 0 0.317977 -1.244115 2.349903 8 8 0 -1.780449 1.144312 -0.095156 9 8 0 -1.780894 -1.143834 -0.094431 10 6 0 1.107386 -1.366386 0.358710 11 1 0 0.969631 -2.445310 0.306676 12 6 0 2.115456 -0.779592 -0.607505 13 1 0 3.112623 -1.140611 -0.320246 14 1 0 1.944398 -1.173141 -1.618527 15 6 0 2.115709 0.778077 -0.608491 16 6 0 -2.578740 0.000435 0.173712 17 1 0 -2.876439 0.000869 1.225987 18 1 0 -3.468008 0.000382 -0.481398 19 1 0 -0.388606 -1.346786 -1.666685 20 1 0 -0.388336 1.345678 -1.667763 21 1 0 3.113113 1.139135 -0.322105 22 1 0 1.944376 1.170415 -1.619940 23 1 0 0.971070 2.445360 0.304282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411443 0.000000 3 C 2.401931 1.382769 0.000000 4 C 3.157562 2.831631 2.301201 0.000000 5 C 2.831593 3.157691 3.012620 1.383391 0.000000 6 H 2.167302 1.087079 2.145436 3.427931 3.898346 7 H 1.087079 2.167309 3.377795 3.898109 3.427891 8 O 3.555389 3.067986 2.932289 1.392831 2.259516 9 O 3.068086 3.555850 3.853856 2.259520 1.392861 10 C 1.382772 2.401916 2.732792 3.012523 2.301001 11 H 2.134924 3.385377 3.814569 3.751147 2.702828 12 C 2.518443 2.922493 2.559462 3.202173 2.845721 13 H 3.004884 3.499477 3.280553 4.280530 3.894651 14 H 3.387245 3.844676 3.324552 3.333931 2.805619 15 C 2.922589 2.518494 1.514624 2.845738 3.201902 16 C 3.694613 3.694869 3.936120 2.244610 2.244615 17 H 3.741139 3.741461 4.300751 3.089078 3.089075 18 H 4.756979 4.757183 4.848824 2.863683 2.863737 19 H 3.464757 3.975538 3.701153 2.212274 1.081401 20 H 3.975477 3.464716 2.518157 1.081400 2.212274 21 H 3.499965 3.005213 2.129094 3.894666 4.280344 22 H 3.844542 3.387183 2.155763 2.805280 3.333183 23 H 3.385380 2.134915 1.088927 2.703116 3.751324 6 7 8 9 10 6 H 0.000000 7 H 2.490694 0.000000 8 O 3.223311 4.010772 0.000000 9 O 4.011442 3.223365 2.288146 0.000000 10 C 3.377789 2.145452 3.853465 2.932069 0.000000 11 H 4.268890 2.458108 4.539801 3.069221 1.088926 12 C 4.009039 3.491844 4.375156 3.946829 1.514631 13 H 4.541727 3.866582 5.404970 4.898726 2.129069 14 H 4.923046 4.289372 4.643892 4.025112 2.155782 15 C 3.491885 4.009139 3.946858 4.375101 2.559475 16 C 3.831345 3.830885 1.420567 1.420497 3.935727 17 H 3.608582 3.607972 2.062540 2.062539 4.300281 18 H 4.889008 4.888632 2.074996 2.074928 4.848512 19 H 4.832102 4.079556 3.257683 2.109890 2.518054 20 H 4.079433 4.831930 2.109887 3.257646 3.701225 21 H 3.866888 4.542278 4.898825 5.405098 3.280867 22 H 4.289323 4.922883 4.024919 4.643335 3.324300 23 H 2.458074 4.268878 3.069713 4.540330 3.814571 11 12 13 14 15 11 H 0.000000 12 C 2.218842 0.000000 13 H 2.586056 1.098724 0.000000 14 H 2.504993 1.098319 1.746809 0.000000 15 C 3.541362 1.557669 2.181349 2.203808 0.000000 16 C 4.311645 4.822263 5.825598 5.004815 4.822283 17 H 4.649858 5.374926 6.289887 5.719268 5.375025 18 H 5.127876 5.639090 6.680759 5.653702 5.639047 19 H 2.635473 2.777390 3.756862 2.339952 3.450566 20 H 4.484872 3.451071 4.500461 3.433441 2.777493 21 H 4.223520 2.181349 2.279746 2.897106 1.098724 22 H 4.211347 2.203819 2.897386 2.343556 1.098323 23 H 4.890671 3.541368 4.223206 4.211663 2.218826 16 17 18 19 20 16 C 0.000000 17 H 1.093576 0.000000 18 H 1.104521 1.806965 0.000000 19 H 3.162080 4.046361 3.564054 0.000000 20 H 3.162052 4.046351 3.563939 2.692464 0.000000 21 H 5.825775 6.290228 6.680814 4.499970 3.756807 22 H 5.004459 5.719037 5.653242 3.432388 2.339775 23 H 4.312291 4.650634 5.128413 4.484841 2.635573 21 22 23 21 H 0.000000 22 H 1.746797 0.000000 23 H 2.585910 2.505083 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 -0.813664 0.705423 1.466923 2 6 0 -0.813924 -0.706020 1.466659 3 6 0 -1.103083 -1.366435 0.286706 4 6 0 0.755845 -0.691659 -0.889981 5 6 0 0.755814 0.691732 -0.889869 6 1 0 -0.370842 -1.245877 2.299710 7 1 0 -0.370360 1.244817 2.300156 8 8 0 1.797259 -1.144090 -0.083295 9 8 0 1.797392 1.144056 -0.083283 10 6 0 -1.102666 1.366357 0.287218 11 1 0 -0.963621 2.445283 0.238793 12 6 0 -2.082692 0.779123 -0.707173 13 1 0 -3.087693 1.140096 -0.448588 14 1 0 -1.882914 1.172379 -1.713028 15 6 0 -2.082718 -0.778545 -0.707672 16 6 0 2.587410 -0.000021 0.207871 17 1 0 2.854972 -0.000085 1.268210 18 1 0 3.495002 -0.000052 -0.421607 19 1 0 0.450491 1.346326 -1.694674 20 1 0 0.450594 -1.346137 -1.694907 21 1 0 -3.087840 -1.139649 -0.449738 22 1 0 -1.882554 -1.171177 -1.713698 23 1 0 -0.964370 -2.445387 0.237908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533376 0.9990132 0.9274069 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537602720740 1.333057083814 2.772082195838 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 -1.537602720740 1.333057083814 2.772082195838 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 -1.537602720740 1.333057083814 2.772082195838 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537602720740 1.333057083814 2.772082195838 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.538094079455 -1.334184257764 2.771583829684 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 -1.538094079455 -1.334184257764 2.771583829684 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 -1.538094079455 -1.334184257764 2.771583829684 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.538094079455 -1.334184257764 2.771583829684 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084524415120 -2.582187612616 0.541795417967 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 -2.084524415120 -2.582187612616 0.541795417967 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 -2.084524415120 -2.582187612616 0.541795417967 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084524415120 -2.582187612616 0.541795417967 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.428340142826 -1.307046220307 -1.681821194740 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 1.428340142826 -1.307046220307 -1.681821194740 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 1.428340142826 -1.307046220307 -1.681821194740 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.428340142826 -1.307046220307 -1.681821194740 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.428281827783 1.307184158323 -1.681609343659 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 C5 Shell 18 SP 3 bf 62 - 65 1.428281827783 1.307184158323 -1.681609343659 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 C5 Shell 19 SP 1 bf 66 - 69 1.428281827783 1.307184158323 -1.681609343659 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.428281827783 1.307184158323 -1.681609343659 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -0.700790457122 -2.354366199713 4.345821450921 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -0.700790457122 -2.354366199713 4.345821450921 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -0.699879910094 2.352362372713 4.346665770718 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -0.699879910094 2.352362372713 4.346665770718 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 25 S 6 bf 80 - 80 3.396327035056 -2.162016285668 -0.157404943614 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 O8 Shell 26 SP 3 bf 81 - 84 3.396327035056 -2.162016285668 -0.157404943614 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 O8 Shell 27 SP 1 bf 85 - 88 3.396327035056 -2.162016285668 -0.157404943614 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 28 D 1 bf 89 - 94 3.396327035056 -2.162016285668 -0.157404943614 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 95 - 95 3.396578281366 2.161952232308 -0.157381506615 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 O9 Shell 30 SP 3 bf 96 - 99 3.396578281366 2.161952232308 -0.157381506615 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 O9 Shell 31 SP 1 bf 100 - 103 3.396578281366 2.161952232308 -0.157381506615 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 104 - 109 3.396578281366 2.161952232308 -0.157381506615 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 -2.083737443087 2.582040764139 0.542763377613 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 C10 Shell 34 SP 3 bf 111 - 114 -2.083737443087 2.582040764139 0.542763377613 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 C10 Shell 35 SP 1 bf 115 - 118 -2.083737443087 2.582040764139 0.542763377613 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 -2.083737443087 2.582040764139 0.542763377613 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 -1.820979488465 4.620915487092 0.451253741331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 -1.820979488465 4.620915487092 0.451253741331 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 127 - 127 -3.935716745948 1.472329690506 -1.336362759833 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 C12 Shell 40 SP 3 bf 128 - 131 -3.935716745948 1.472329690506 -1.336362759833 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 C12 Shell 41 SP 1 bf 132 - 135 -3.935716745948 1.472329690506 -1.336362759833 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 136 - 141 -3.935716745948 1.472329690506 -1.336362759833 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 -5.834893518748 2.154469712497 -0.847708300813 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 -5.834893518748 2.154469712497 -0.847708300813 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -3.558192490983 2.215475498281 -3.237153384378 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -3.558192490983 2.215475498281 -3.237153384378 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 47 S 6 bf 146 - 146 -3.935767017903 -1.471237511916 -1.337306560646 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 C15 Shell 48 SP 3 bf 147 - 150 -3.935767017903 -1.471237511916 -1.337306560646 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 C15 Shell 49 SP 1 bf 151 - 154 -3.935767017903 -1.471237511916 -1.337306560646 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 50 D 1 bf 155 - 160 -3.935767017903 -1.471237511916 -1.337306560646 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 51 S 6 bf 161 - 161 4.889495819490 -0.000039578734 0.392819273560 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 52 SP 3 bf 162 - 165 4.889495819490 -0.000039578734 0.392819273560 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 53 SP 1 bf 166 - 169 4.889495819490 -0.000039578734 0.392819273560 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 54 D 1 bf 170 - 175 4.889495819490 -0.000039578734 0.392819273560 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 5.395115538102 -0.000160551364 2.396570366811 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 5.395115538102 -0.000160551364 2.396570366811 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 6.604597266023 -0.000098367678 -0.796721489957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 6.604597266023 -0.000098367678 -0.796721489957 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 0.851305441274 2.544188168536 -3.202470686343 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 0.851305441274 2.544188168536 -3.202470686343 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 0.851500084961 -2.543831198062 -3.202910386073 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 0.851500084961 -2.543831198062 -3.202910386073 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -5.835171092994 -2.153625404306 -0.849882139179 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -5.835171092994 -2.153625404306 -0.849882139179 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.557511576170 -2.213203655138 -3.238419275227 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 -3.557511576170 -2.213203655138 -3.238419275227 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -1.822394534229 -4.621112528644 0.449580519323 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 -1.822394534229 -4.621112528644 0.449580519323 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 649.1380521995 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586538 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.95D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.75D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16815 -10.28603 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60787 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52882 -0.50066 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45311 -0.45144 -0.43987 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37955 -0.36267 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32854 -0.32253 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19049 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14564 0.15451 Alpha virt. eigenvalues -- 0.16964 0.17166 0.17519 0.18003 0.19724 Alpha virt. eigenvalues -- 0.20299 0.21249 0.24290 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32869 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50572 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68027 0.69179 0.72548 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81304 0.82472 0.83568 Alpha virt. eigenvalues -- 0.84779 0.84912 0.85908 0.86660 0.88226 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95053 0.96228 0.97336 0.98563 1.01138 Alpha virt. eigenvalues -- 1.05340 1.07604 1.12047 1.12964 1.14031 Alpha virt. eigenvalues -- 1.14806 1.19961 1.20298 1.25151 1.28992 Alpha virt. eigenvalues -- 1.31436 1.32928 1.39995 1.41505 1.44141 Alpha virt. eigenvalues -- 1.46297 1.48674 1.53314 1.56373 1.58421 Alpha virt. eigenvalues -- 1.62901 1.64397 1.67994 1.73241 1.74687 Alpha virt. eigenvalues -- 1.75981 1.79210 1.85799 1.87093 1.89378 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01310 2.01545 2.02324 2.05918 2.07780 Alpha virt. eigenvalues -- 2.09878 2.11357 2.18132 2.18382 2.23780 Alpha virt. eigenvalues -- 2.26187 2.27811 2.27957 2.31624 2.31861 Alpha virt. eigenvalues -- 2.37237 2.41458 2.44861 2.45988 2.46409 Alpha virt. eigenvalues -- 2.48233 2.51086 2.55049 2.59076 2.63366 Alpha virt. eigenvalues -- 2.64871 2.67413 2.69191 2.70149 2.75472 Alpha virt. eigenvalues -- 2.76768 2.80341 2.88865 2.89669 2.94339 Alpha virt. eigenvalues -- 3.13273 3.13759 4.01196 4.12425 4.12772 Alpha virt. eigenvalues -- 4.22313 4.28833 4.36075 4.37987 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60324 4.87091 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16815 -10.28603 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 2 2S -0.00007 0.00004 -0.00003 -0.00021 0.00032 3 2PX -0.00003 0.00006 -0.00004 -0.00009 0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 0.00003 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 6 3S 0.00086 -0.00045 0.00056 0.00021 -0.00042 7 3PX 0.00008 -0.00006 0.00004 0.00015 -0.00041 8 3PY -0.00025 0.00014 0.00012 -0.00018 0.00110 9 3PZ -0.00026 0.00020 -0.00013 -0.00010 -0.00054 10 4XX -0.00005 0.00007 -0.00003 -0.00015 0.00015 11 4YY -0.00003 0.00005 -0.00001 -0.00013 0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 14 4XZ 0.00001 -0.00002 0.00002 -0.00003 0.00002 15 4YZ 0.00001 -0.00001 0.00000 -0.00004 -0.00001 16 2 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 17 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 18 2PX 0.00007 0.00002 -0.00004 -0.00009 -0.00005 19 2PY -0.00001 0.00000 -0.00001 -0.00005 0.00002 20 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 21 3S -0.00093 0.00028 0.00056 0.00021 0.00042 22 3PX -0.00010 0.00001 0.00004 0.00015 0.00041 23 3PY -0.00028 0.00008 -0.00012 0.00017 0.00110 24 3PZ 0.00033 -0.00004 -0.00013 -0.00011 0.00054 25 4XX 0.00009 0.00001 -0.00003 -0.00015 -0.00015 26 4YY 0.00005 0.00002 -0.00001 -0.00013 -0.00013 27 4ZZ 0.00004 0.00001 0.00000 -0.00014 -0.00013 28 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 29 4XZ -0.00001 -0.00001 0.00002 -0.00003 -0.00002 30 4YZ 0.00001 0.00000 0.00000 0.00004 0.00000 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 32 2S -0.00013 -0.00004 0.00008 -0.00039 -0.00093 33 2PX 0.00004 0.00003 0.00004 -0.00006 -0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 35 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 36 3S 0.00102 0.00019 -0.00054 0.00141 0.00418 37 3PX -0.00009 -0.00012 -0.00018 0.00077 0.00117 38 3PY 0.00042 0.00005 -0.00038 0.00027 0.00133 39 3PZ -0.00024 -0.00021 -0.00029 -0.00005 0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY -0.00001 -0.00001 -0.00002 0.00008 0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 -0.00009 45 4YZ -0.00002 -0.00002 -0.00002 0.00000 -0.00001 46 4 C 1S 0.00001 0.00000 -0.00012 0.69953 0.70486 47 2S 0.00024 0.00017 -0.00037 0.03447 0.03574 48 2PX 0.00025 0.00005 0.00006 0.00042 0.00033 49 2PY -0.00013 -0.00008 -0.00013 -0.00028 0.00006 50 2PZ 0.00022 0.00006 0.00003 0.00052 0.00061 51 3S -0.00200 -0.00060 0.00100 -0.00720 -0.01893 52 3PX -0.00113 0.00006 0.00084 0.00005 0.00002 53 3PY 0.00062 0.00028 0.00051 0.00057 -0.00447 54 3PZ -0.00104 0.00003 0.00071 -0.00059 -0.00249 55 4XX 0.00010 0.00002 0.00012 -0.00636 -0.00613 56 4YY 0.00013 -0.00007 -0.00003 -0.00641 -0.00592 57 4ZZ 0.00006 -0.00003 -0.00006 -0.00632 -0.00610 58 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00004 59 4XZ 0.00007 0.00001 0.00017 0.00020 0.00020 60 4YZ -0.00005 -0.00005 -0.00001 0.00008 0.00001 61 5 C 1S -0.00001 0.00000 -0.00012 0.70452 -0.69988 62 2S -0.00005 0.00029 -0.00037 0.03473 -0.03550 63 2PX -0.00015 0.00021 0.00006 0.00042 -0.00032 64 2PY -0.00003 0.00015 0.00013 0.00028 0.00007 65 2PZ -0.00011 0.00020 0.00003 0.00052 -0.00061 66 3S 0.00101 -0.00183 0.00100 -0.00734 0.01888 67 3PX 0.00085 -0.00075 0.00084 0.00005 -0.00002 68 3PY 0.00025 -0.00063 -0.00051 -0.00054 -0.00447 69 3PZ 0.00076 -0.00071 0.00071 -0.00061 0.00249 70 4XX -0.00006 0.00008 0.00012 -0.00640 0.00609 71 4YY -0.00014 0.00004 -0.00003 -0.00645 0.00587 72 4ZZ -0.00006 0.00002 -0.00006 -0.00637 0.00605 73 4XY -0.00001 0.00008 -0.00004 0.00009 0.00004 74 4XZ -0.00004 0.00006 0.00017 0.00020 -0.00020 75 4YZ 0.00000 0.00008 0.00001 -0.00008 0.00001 76 6 H 1S 0.00004 0.00000 -0.00003 0.00005 -0.00002 77 2S -0.00006 0.00000 -0.00005 -0.00014 -0.00013 78 7 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 79 2S 0.00004 -0.00004 -0.00005 -0.00014 0.00013 80 8 O 1S 0.91468 0.38579 -0.00006 -0.00003 -0.00013 81 2S 0.02370 0.01008 0.00005 0.00011 -0.00031 82 2PX -0.00012 -0.00004 -0.00010 0.00010 0.00007 83 2PY 0.00082 0.00032 0.00000 0.00004 -0.00003 84 2PZ -0.00029 -0.00012 -0.00005 0.00003 0.00003 85 3S 0.01222 0.00487 0.00094 -0.00009 0.00324 86 3PX -0.00030 -0.00006 0.00058 -0.00043 -0.00052 87 3PY 0.00032 0.00023 -0.00045 -0.00072 0.00023 88 3PZ -0.00022 0.00000 0.00039 0.00015 -0.00001 89 4XX -0.00758 -0.00319 -0.00014 -0.00015 -0.00034 90 4YY -0.00762 -0.00325 -0.00049 -0.00001 -0.00036 91 4ZZ -0.00758 -0.00314 0.00005 -0.00005 -0.00033 92 4XY -0.00003 -0.00001 -0.00025 0.00004 0.00016 93 4XZ -0.00002 -0.00002 -0.00017 -0.00030 -0.00037 94 4YZ 0.00001 0.00001 -0.00004 0.00014 0.00014 95 9 O 1S -0.38577 0.91468 -0.00006 -0.00003 0.00013 96 2S -0.00994 0.02376 0.00005 0.00011 0.00031 97 2PX 0.00006 -0.00011 -0.00010 0.00010 -0.00007 98 2PY 0.00036 -0.00080 0.00000 -0.00004 -0.00003 99 2PZ 0.00012 -0.00029 -0.00005 0.00003 -0.00003 100 3S -0.00535 0.01202 0.00094 -0.00007 -0.00324 101 3PX 0.00018 -0.00026 0.00058 -0.00043 0.00052 102 3PY 0.00007 -0.00039 0.00045 0.00072 0.00023 103 3PZ 0.00016 -0.00015 0.00039 0.00015 0.00001 104 4XX 0.00320 -0.00757 -0.00014 -0.00015 0.00034 105 4YY 0.00319 -0.00765 -0.00049 -0.00001 0.00036 106 4ZZ 0.00323 -0.00754 0.00005 -0.00005 0.00033 107 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2PX 0.90464 98 2PY 0.96621 99 2PZ 1.04405 100 3S 1.01129 101 3PX 0.48634 102 3PY 0.56108 103 3PZ 0.60067 104 4XX 0.00299 105 4YY -0.00141 106 4ZZ -0.00756 107 4XY 0.00877 108 4XZ 0.00462 109 4YZ 0.00584 110 10 C 1S 1.99262 111 2S 0.70375 112 2PX 0.60227 113 2PY 0.72574 114 2PZ 0.69716 115 3S 0.58679 116 3PX 0.33968 117 3PY 0.24544 118 3PZ 0.24618 119 4XX -0.01606 120 4YY 0.01166 121 4ZZ -0.00554 122 4XY 0.00345 123 4XZ 0.00783 124 4YZ 0.00693 125 11 H 1S 0.53316 126 2S 0.34211 127 12 C 1S 1.99218 128 2S 0.68146 129 2PX 0.70886 130 2PY 0.68425 131 2PZ 0.71024 132 3S 0.58577 133 3PX 0.31162 134 3PY 0.27244 135 3PZ 0.30474 136 4XX 0.00442 137 4YY -0.00230 138 4ZZ 0.00462 139 4XY 0.00713 140 4XZ 0.00536 141 4YZ 0.00752 142 13 H 1S 0.52925 143 2S 0.32172 144 14 H 1S 0.53342 145 2S 0.33924 146 15 C 1S 1.99218 147 2S 0.68146 148 2PX 0.70887 149 2PY 0.68424 150 2PZ 0.71024 151 3S 0.58577 152 3PX 0.31163 153 3PY 0.27241 154 3PZ 0.30475 155 4XX 0.00442 156 4YY -0.00230 157 4ZZ 0.00462 158 4XY 0.00713 159 4XZ 0.00535 160 4YZ 0.00751 161 16 C 1S 1.99194 162 2S 0.71161 163 2PX 0.67638 164 2PY 0.53363 165 2PZ 0.77477 166 3S 0.44897 167 3PX 0.18885 168 3PY 0.10121 169 3PZ 0.28839 170 4XX 0.00763 171 4YY 0.00402 172 4ZZ 0.01051 173 4XY 0.02512 174 4XZ 0.01630 175 4YZ 0.01271 176 17 H 1S 0.54105 177 2S 0.30638 178 18 H 1S 0.54065 179 2S 0.33331 180 19 H 1S 0.52886 181 2S 0.31106 182 20 H 1S 0.52886 183 2S 0.31106 184 21 H 1S 0.52925 185 2S 0.32172 186 22 H 1S 0.53342 187 2S 0.33924 188 23 H 1S 0.53316 189 2S 0.34212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863800 0.513822 -0.040452 -0.027139 -0.014274 -0.050073 2 C 0.513822 4.863729 0.567587 -0.014266 -0.027129 0.366953 3 C -0.040452 0.567587 4.996716 0.108660 -0.005095 -0.049077 4 C -0.027139 -0.014266 0.108660 4.925725 0.511416 0.000047 5 C -0.014274 -0.027129 -0.005095 0.511416 4.925742 0.000247 6 H -0.050073 0.366953 -0.049077 0.000047 0.000247 0.612046 7 H 0.366955 -0.050071 0.005862 0.000247 0.000047 -0.007056 8 O 0.002496 0.001628 -0.020431 0.232670 -0.040890 0.000453 9 O 0.001626 0.002490 -0.000063 -0.040893 0.232674 -0.000013 10 C 0.567556 -0.040453 -0.023077 -0.005097 0.108673 0.005863 11 H -0.038391 0.007059 0.000197 0.000945 -0.008928 -0.000146 12 C -0.024798 -0.030115 -0.035095 -0.008678 -0.016337 -0.000116 13 H -0.005810 0.001829 0.002203 0.000388 0.002106 -0.000002 14 H 0.003491 0.000899 0.001631 0.000463 -0.005287 0.000016 15 C -0.030123 -0.024798 0.371245 -0.016321 -0.008676 0.005622 16 C 0.002093 0.002091 0.001061 -0.062504 -0.062509 0.000109 17 H -0.000027 -0.000028 0.000223 0.005084 0.005081 0.000088 18 H 0.000173 0.000173 -0.000104 0.005053 0.005055 0.000002 19 H -0.000241 0.001155 0.001566 -0.045541 0.363413 0.000012 20 H 0.001156 -0.000243 -0.025381 0.363417 -0.045549 -0.000105 21 H 0.001826 -0.005804 -0.034288 0.002106 0.000388 -0.000064 22 H 0.000900 0.003488 -0.037714 -0.005291 0.000464 -0.000185 23 H 0.007059 -0.038390 0.361727 -0.008922 0.000944 -0.007911 7 8 9 10 11 12 1 C 0.366955 0.002496 0.001626 0.567556 -0.038391 -0.024798 2 C -0.050071 0.001628 0.002490 -0.040453 0.007059 -0.030115 3 C 0.005862 -0.020431 -0.000063 -0.023077 0.000197 -0.035095 4 C 0.000247 0.232670 -0.040893 -0.005097 0.000945 -0.008678 5 C 0.000047 -0.040890 0.232674 0.108673 -0.008928 -0.016337 6 H -0.007056 0.000453 -0.000013 0.005863 -0.000146 -0.000116 7 H 0.612044 -0.000013 0.000454 -0.049079 -0.007911 0.005622 8 O -0.000013 8.198832 -0.045998 -0.000064 -0.000014 0.000172 9 O 0.000454 -0.045998 8.198832 -0.020440 0.000695 0.000367 10 C -0.049079 -0.000064 -0.020440 4.996768 0.361728 0.371225 11 H -0.007911 -0.000014 0.000695 0.361728 0.610154 -0.053191 12 C 0.005622 0.000172 0.000367 0.371225 -0.053191 5.075106 13 H -0.000064 -0.000001 -0.000024 -0.034291 -0.000541 0.368641 14 H -0.000185 -0.000004 0.000142 -0.037705 -0.001213 0.356913 15 C -0.000116 0.000366 0.000171 -0.035087 0.005215 0.329143 16 C 0.000109 0.265657 0.265680 0.001061 -0.000074 0.000003 17 H 0.000088 -0.034097 -0.034098 0.000224 0.000003 -0.000003 18 H 0.000002 -0.050448 -0.050461 -0.000104 0.000000 0.000003 19 H -0.000105 0.002096 -0.034866 -0.025387 0.000007 -0.002063 20 H 0.000012 -0.034865 0.002095 0.001566 -0.000045 0.000178 21 H -0.000002 -0.000024 -0.000001 0.002207 -0.000109 -0.035155 22 H 0.000016 0.000142 -0.000004 0.001627 -0.000165 -0.028741 23 H -0.000146 0.000694 -0.000014 0.000197 -0.000003 0.005215 13 14 15 16 17 18 1 C -0.005810 0.003491 -0.030123 0.002093 -0.000027 0.000173 2 C 0.001829 0.000899 -0.024798 0.002091 -0.000028 0.000173 3 C 0.002203 0.001631 0.371245 0.001061 0.000223 -0.000104 4 C 0.000388 0.000463 -0.016321 -0.062504 0.005084 0.005053 5 C 0.002106 -0.005287 -0.008676 -0.062509 0.005081 0.005055 6 H -0.000002 0.000016 0.005622 0.000109 0.000088 0.000002 7 H -0.000064 -0.000185 -0.000116 0.000109 0.000088 0.000002 8 O -0.000001 -0.000004 0.000366 0.265657 -0.034097 -0.050448 9 O -0.000024 0.000142 0.000171 0.265680 -0.034098 -0.050461 10 C -0.034291 -0.037705 -0.035087 0.001061 0.000224 -0.000104 11 H -0.000541 -0.001213 0.005215 -0.000074 0.000003 0.000000 12 C 0.368641 0.356913 0.329143 0.000003 -0.000003 0.000003 13 H 0.601469 -0.043447 -0.035155 0.000000 0.000000 0.000000 14 H -0.043447 0.625237 -0.028744 -0.000011 -0.000001 0.000001 15 C -0.035155 -0.028744 5.075096 0.000003 -0.000003 0.000003 16 C 0.000000 -0.000011 0.000003 4.653357 0.370044 0.344937 17 H 0.000000 -0.000001 -0.000003 0.370044 0.603153 -0.067671 18 H 0.000000 0.000001 0.000003 0.344937 -0.067671 0.685910 19 H -0.000275 0.007911 0.000177 0.005512 -0.000316 0.000719 20 H 0.000014 -0.000510 -0.002069 0.005512 -0.000316 0.000720 21 H -0.010679 0.004710 0.368640 0.000000 0.000000 0.000000 22 H 0.004712 -0.011486 0.356904 -0.000011 -0.000001 0.000001 23 H -0.000109 -0.000165 -0.053194 -0.000074 0.000003 0.000000 19 20 21 22 23 1 C -0.000241 0.001156 0.001826 0.000900 0.007059 2 C 0.001155 -0.000243 -0.005804 0.003488 -0.038390 3 C 0.001566 -0.025381 -0.034288 -0.037714 0.361727 4 C -0.045541 0.363417 0.002106 -0.005291 -0.008922 5 C 0.363413 -0.045549 0.000388 0.000464 0.000944 6 H 0.000012 -0.000105 -0.000064 -0.000185 -0.007911 7 H -0.000105 0.000012 -0.000002 0.000016 -0.000146 8 O 0.002096 -0.034865 -0.000024 0.000142 0.000694 9 O -0.034866 0.002095 -0.000001 -0.000004 -0.000014 10 C -0.025387 0.001566 0.002207 0.001627 0.000197 11 H 0.000007 -0.000045 -0.000109 -0.000165 -0.000003 12 C -0.002063 0.000178 -0.035155 -0.028741 0.005215 13 H -0.000275 0.000014 -0.010679 0.004712 -0.000109 14 H 0.007911 -0.000510 0.004710 -0.011486 -0.000165 15 C 0.000177 -0.002069 0.368640 0.356904 -0.053194 16 C 0.005512 0.005512 0.000000 -0.000011 -0.000074 17 H -0.000316 -0.000316 0.000000 -0.000001 0.000003 18 H 0.000719 0.000720 0.000000 0.000001 0.000000 19 H 0.566931 -0.000242 0.000014 -0.000511 -0.000045 20 H -0.000242 0.566927 -0.000275 0.007916 0.000008 21 H 0.000014 -0.000275 0.601477 -0.043453 -0.000543 22 H -0.000511 0.007916 -0.043453 0.625261 -0.001210 23 H -0.000045 0.000008 -0.000543 -0.001210 0.610161 Mulliken charges: 1 1 C -0.101624 2 C -0.101606 3 C -0.147903 4 C 0.078431 5 C 0.078424 6 H 0.123292 7 H 0.123291 8 O -0.478357 9 O -0.478351 10 C -0.147910 11 H 0.124728 12 C -0.278296 13 H 0.149032 14 H 0.127346 15 C -0.278300 16 C 0.207953 17 H 0.152568 18 H 0.126037 19 H 0.160081 20 H 0.160081 21 H 0.149025 22 H 0.127342 23 H 0.124718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021667 2 C 0.021686 3 C -0.023184 4 C 0.238512 5 C 0.238505 8 O -0.478357 9 O -0.478351 10 C -0.023182 12 C -0.001919 15 C -0.001933 16 C 0.486558 APT charges: 1 1 C -0.068121 2 C -0.068029 3 C 0.096371 4 C 0.311598 5 C 0.311620 6 H 0.007979 7 H 0.007979 8 O -0.647166 9 O -0.647205 10 C 0.096407 11 H -0.023340 12 C 0.094279 13 H -0.051919 14 H -0.045912 15 C 0.094282 16 C 0.812936 17 H -0.052796 18 H -0.128383 19 H 0.010317 20 H 0.010293 21 H -0.051917 22 H -0.045917 23 H -0.023355 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060142 2 C -0.060050 3 C 0.073016 4 C 0.321891 5 C 0.321937 8 O -0.647166 9 O -0.647205 10 C 0.073067 12 C -0.003553 15 C -0.003551 16 C 0.631756 Electronic spatial extent (au): = 1485.2065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.0002 Z= -1.0835 Tot= 1.0910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5595 YY= -66.3033 ZZ= -62.1436 XY= -0.0003 XZ= 2.8260 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4426 YY= -2.3012 ZZ= 1.8586 XY= -0.0003 XZ= 2.8260 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7677 YYY= 0.0001 ZZZ= -0.9051 XYY= -4.0793 XXY= -0.0010 XXZ= 0.4508 XZZ= 11.0204 YZZ= -0.0011 YYZ= -2.8070 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9236 YYYY= -453.5247 ZZZZ= -374.8436 XXXY= -0.0048 XXXZ= 18.8591 YYYX= 0.0035 YYYZ= -0.0013 ZZZX= 10.3909 ZZZY= -0.0025 XXYY= -281.2290 XXZZ= -255.2386 YYZZ= -134.5050 XXYZ= 0.0027 YYXZ= 1.1877 ZZXY= -0.0006 N-N= 6.491380521995D+02 E-N=-2.463383598806D+03 KE= 4.958692172876D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168159 29.026232 2 O -19.168152 29.026386 3 O -10.286027 15.888300 4 O -10.237381 15.880865 5 O -10.236774 15.892189 6 O -10.185785 15.881678 7 O -10.185615 15.887774 8 O -10.184997 15.891296 9 O -10.184982 15.885113 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290500 13 O -1.006414 2.783789 14 O -0.830582 1.393771 15 O -0.761111 1.732924 16 O -0.735991 1.473513 17 O -0.729959 1.511905 18 O -0.641463 1.871438 19 O -0.607866 1.698142 20 O -0.606737 1.503776 21 O -0.585294 1.405901 22 O -0.528817 1.344160 23 O -0.500661 1.235541 24 O -0.494693 0.988584 25 O -0.470847 1.372434 26 O -0.453105 1.129983 27 O -0.451440 1.557975 28 O -0.439870 1.455780 29 O -0.408475 1.373776 30 O -0.397519 1.222849 31 O -0.388487 1.335620 32 O -0.379545 1.737504 33 O -0.362669 1.576195 34 O -0.351205 2.032136 35 O -0.345834 1.372205 36 O -0.328536 2.080485 37 O -0.322526 1.473726 38 O -0.317250 1.376133 39 O -0.274662 1.485459 40 O -0.196481 1.364396 41 O -0.190493 1.731471 42 V -0.004621 1.485939 43 V 0.015439 1.609561 44 V 0.080998 0.915241 45 V 0.109301 1.687715 46 V 0.112671 1.183797 47 V 0.119642 0.934058 48 V 0.130577 1.027733 49 V 0.133836 1.168747 50 V 0.145640 1.769782 51 V 0.154507 1.476228 52 V 0.169643 1.340333 53 V 0.171661 1.165626 54 V 0.175186 1.481072 55 V 0.180027 1.674305 56 V 0.197239 1.279892 57 V 0.202994 1.210192 58 V 0.212489 2.247211 59 V 0.242897 1.377267 60 V 0.243185 1.426443 61 V 0.247895 1.298360 62 V 0.305770 1.659863 63 V 0.317429 1.461565 64 V 0.328690 1.784183 65 V 0.375843 2.420587 66 V 0.435522 1.974821 67 V 0.470775 1.835991 68 V 0.482679 1.849645 69 V 0.487321 1.724102 70 V 0.505722 1.943190 71 V 0.530406 2.091207 72 V 0.534076 2.106843 73 V 0.546815 2.682747 74 V 0.570179 2.010607 75 V 0.573647 2.105214 76 V 0.582496 1.892861 77 V 0.582919 2.333162 78 V 0.605973 2.037423 79 V 0.626446 1.941511 80 V 0.646687 2.544737 81 V 0.651718 2.585721 82 V 0.680275 2.396445 83 V 0.691794 2.207608 84 V 0.725477 2.419956 85 V 0.738152 2.502934 86 V 0.747139 2.102355 87 V 0.763050 2.595228 88 V 0.804864 2.690007 89 V 0.813041 2.493351 90 V 0.824722 2.635978 91 V 0.835675 2.550269 92 V 0.847793 2.543591 93 V 0.849115 2.717521 94 V 0.859080 2.467795 95 V 0.866603 2.758906 96 V 0.882265 2.477019 97 V 0.888050 2.763380 98 V 0.891085 2.716583 99 V 0.897240 2.420972 100 V 0.904018 2.640526 101 V 0.919503 2.645798 102 V 0.950534 2.581745 103 V 0.962277 2.723083 104 V 0.973360 2.502848 105 V 0.985632 2.701325 106 V 1.011379 2.627296 107 V 1.053401 2.444237 108 V 1.076043 2.863622 109 V 1.120471 2.669904 110 V 1.129639 2.449094 111 V 1.140312 2.491411 112 V 1.148060 2.912684 113 V 1.199609 2.731601 114 V 1.202981 2.410166 115 V 1.251507 2.443007 116 V 1.289919 2.612290 117 V 1.314364 3.089901 118 V 1.329277 2.513600 119 V 1.399951 2.550968 120 V 1.415053 2.593830 121 V 1.441407 2.613720 122 V 1.462970 2.614722 123 V 1.486736 2.665497 124 V 1.533141 2.751250 125 V 1.563732 2.815652 126 V 1.584206 2.784727 127 V 1.629009 2.826499 128 V 1.643971 2.794598 129 V 1.679944 2.875309 130 V 1.732407 2.883745 131 V 1.746874 2.873397 132 V 1.759813 3.108673 133 V 1.792105 3.008200 134 V 1.857988 3.081151 135 V 1.870925 3.167556 136 V 1.893777 3.375289 137 V 1.898640 3.266197 138 V 1.944159 3.272897 139 V 1.961286 3.454083 140 V 1.963131 3.439482 141 V 1.988870 3.731604 142 V 2.013099 3.677835 143 V 2.015448 3.675970 144 V 2.023237 3.500388 145 V 2.059182 3.569057 146 V 2.077797 3.498365 147 V 2.098782 3.469753 148 V 2.113569 3.535385 149 V 2.181322 3.674270 150 V 2.183817 3.631776 151 V 2.237804 3.551411 152 V 2.261875 3.625926 153 V 2.278108 3.580568 154 V 2.279570 3.533893 155 V 2.316244 3.724336 156 V 2.318612 3.591517 157 V 2.372366 3.754073 158 V 2.414579 3.847193 159 V 2.448606 3.809326 160 V 2.459877 3.794987 161 V 2.464085 3.874495 162 V 2.482327 3.840227 163 V 2.510858 4.035295 164 V 2.550489 3.953306 165 V 2.590764 4.382975 166 V 2.633661 4.414777 167 V 2.648709 4.252924 168 V 2.674129 4.230520 169 V 2.691912 4.389569 170 V 2.701490 4.314904 171 V 2.754717 4.306702 172 V 2.767678 4.287795 173 V 2.803413 4.638407 174 V 2.888650 4.501890 175 V 2.896689 4.659968 176 V 2.943390 4.756895 177 V 3.132733 4.935516 178 V 3.137586 4.878580 179 V 4.011963 10.923991 180 V 4.124252 10.774192 181 V 4.127720 10.127416 182 V 4.223134 10.318039 183 V 4.288326 10.231738 184 V 4.360746 10.435515 185 V 4.379870 10.329316 186 V 4.448618 10.394574 187 V 4.509006 10.502762 188 V 4.603237 10.567440 189 V 4.870914 11.529491 Total kinetic energy from orbitals= 4.958692172876D+02 Exact polarizability: 113.356 0.002 96.188 -1.769 0.001 95.222 Approx polarizability: 162.479 0.007 176.006 -16.893 0.004 166.126 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.8746 -6.3094 -4.6435 -4.5118 0.0006 0.0007 Low frequencies --- 0.0010 65.8669 110.8223 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1887544 6.7611421 5.4792253 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 -- -520.8746 65.8562 110.8216 Red. masses -- 7.0577 3.4204 2.2855 Frc consts -- 1.1282 0.0087 0.0165 IR Inten -- 0.5123 0.3404 1.2943 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.08 -0.09 0.01 -0.07 0.00 0.02 2 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 -0.07 0.00 0.02 3 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 -0.03 0.00 0.01 4 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 0.06 5 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 0.06 6 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 -0.11 0.00 0.03 7 1 -0.20 0.00 0.10 0.16 -0.15 0.02 -0.11 0.00 0.03 8 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 0.01 0.08 9 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 -0.01 0.08 10 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 -0.03 0.00 0.01 11 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 -0.03 0.00 0.02 12 6 0.00 0.00 -0.01 -0.02 0.07 0.11 0.02 0.00 -0.04 13 1 0.06 0.02 0.15 0.01 0.01 0.33 0.01 0.00 -0.08 14 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 0.06 0.00 -0.03 15 6 0.00 0.00 -0.01 0.02 0.07 -0.11 0.02 0.00 -0.04 16 6 -0.02 0.00 -0.02 0.00 0.11 0.00 0.13 0.00 -0.24 17 1 -0.03 0.00 -0.01 0.00 0.26 0.00 0.55 0.00 -0.35 18 1 -0.01 0.00 0.01 0.00 0.03 0.00 -0.13 0.00 -0.62 19 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 0.06 20 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 0.06 21 1 0.06 -0.02 0.15 -0.01 0.01 -0.33 0.01 0.00 -0.08 22 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 0.06 0.00 -0.03 23 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 -0.03 0.00 0.02 4 5 6 A A A Frequencies -- 131.8614 162.6311 167.4364 Red. masses -- 4.4031 2.6029 4.6670 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0285 0.0363 1.0769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.04 -0.04 -0.09 0.03 0.22 0.00 -0.13 2 6 0.08 0.04 -0.04 0.03 -0.09 -0.03 0.22 0.00 -0.13 3 6 0.24 0.10 -0.12 0.03 -0.02 -0.06 0.03 0.00 -0.08 4 6 -0.07 -0.05 0.07 -0.04 0.04 0.03 0.03 0.00 -0.05 5 6 0.07 -0.05 -0.07 0.04 0.04 -0.03 0.03 0.00 -0.05 6 1 0.13 0.04 -0.07 0.09 -0.10 -0.07 0.37 0.00 -0.21 7 1 -0.13 0.04 0.07 -0.09 -0.10 0.07 0.37 0.00 -0.21 8 8 -0.06 -0.05 0.10 -0.09 0.05 0.12 -0.14 0.02 0.20 9 8 0.06 -0.05 -0.10 0.09 0.05 -0.12 -0.14 -0.02 0.20 10 6 -0.24 0.10 0.12 -0.03 -0.02 0.06 0.03 0.00 -0.08 11 1 -0.32 0.11 0.16 -0.05 -0.02 0.13 0.03 0.00 -0.10 12 6 -0.14 0.02 0.08 0.11 0.01 -0.09 -0.08 0.00 0.03 13 1 -0.20 -0.18 0.12 0.10 0.18 -0.39 -0.05 0.00 0.14 14 1 -0.22 0.16 0.11 0.40 -0.13 -0.09 -0.18 0.00 0.01 15 6 0.14 0.02 -0.08 -0.11 0.01 0.09 -0.08 0.00 0.03 16 6 0.00 -0.08 0.00 0.00 0.01 0.00 -0.06 0.00 -0.01 17 1 0.00 0.00 0.00 0.00 0.09 0.00 0.20 0.00 -0.08 18 1 0.00 -0.17 0.00 0.00 -0.11 0.00 -0.23 0.00 -0.25 19 1 0.00 -0.04 -0.03 -0.01 0.04 -0.01 0.13 0.02 -0.07 20 1 0.00 -0.04 0.03 0.00 0.04 0.01 0.13 -0.02 -0.07 21 1 0.20 -0.18 -0.12 -0.09 0.18 0.39 -0.05 0.00 0.14 22 1 0.22 0.16 -0.11 -0.40 -0.13 0.09 -0.18 0.00 0.01 23 1 0.32 0.11 -0.16 0.05 -0.02 -0.13 0.03 0.00 -0.10 7 8 9 A A A Frequencies -- 232.5641 264.5556 391.1160 Red. masses -- 4.1723 4.1078 3.2717 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0753 0.7803 3.5647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 2 6 0.05 -0.01 -0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 3 6 0.07 0.06 -0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 4 6 0.08 -0.18 0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 5 6 -0.08 -0.18 -0.03 0.08 0.01 0.07 -0.11 0.00 0.17 6 1 0.08 -0.02 -0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 7 1 -0.08 -0.02 0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 8 8 0.20 -0.05 -0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 9 8 -0.20 -0.05 0.04 0.16 0.00 0.00 0.05 0.01 -0.04 10 6 -0.07 0.06 0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 11 1 -0.01 0.05 0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 12 6 0.05 0.12 -0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 13 1 0.02 0.21 -0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 14 1 0.28 0.05 -0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 15 6 -0.05 0.12 0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 16 6 0.00 0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 17 1 0.00 0.12 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 18 1 0.00 0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 19 1 -0.15 -0.25 -0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 20 1 0.15 -0.25 0.05 0.13 0.03 0.02 -0.16 0.03 0.17 21 1 -0.02 0.21 0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 22 1 -0.28 0.05 0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 23 1 0.01 0.05 -0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 10 11 12 A A A Frequencies -- 527.5101 549.2854 582.5657 Red. masses -- 3.2833 5.4812 3.8360 Frc consts -- 0.5383 0.9744 0.7670 IR Inten -- 3.0240 0.0084 1.1359 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 2 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.03 3 6 0.09 0.02 -0.05 -0.07 0.06 -0.16 -0.07 -0.03 0.04 4 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 5 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 7 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 0.00 0.09 8 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 9 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 10 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 11 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 12 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 13 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 14 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 15 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 16 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 17 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 18 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 19 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 20 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 21 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 22 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 23 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 13 14 15 A A A Frequencies -- 597.3748 700.9881 744.6377 Red. masses -- 5.4915 1.1696 6.5836 Frc consts -- 1.1546 0.3386 2.1508 IR Inten -- 2.4068 19.8419 1.5271 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 2 6 0.08 0.03 0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 3 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 4 6 0.06 -0.02 -0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 5 6 0.06 0.02 -0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 6 1 0.04 -0.22 0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 7 1 0.04 0.22 0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 8 8 0.00 0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 9 8 0.00 -0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 10 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 11 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 12 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 0.01 0.01 13 1 -0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 14 1 0.08 0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 0.01 15 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 16 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 17 1 0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 18 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 19 1 0.20 0.01 -0.15 -0.25 0.06 0.20 0.01 0.27 0.12 20 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 21 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 22 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 0.01 23 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 16 17 18 A A A Frequencies -- 781.1978 817.5757 818.3534 Red. masses -- 1.1467 1.6005 1.5554 Frc consts -- 0.4123 0.6303 0.6137 IR Inten -- 15.4447 1.0866 26.5131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 2 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 4 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 5 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 6 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 -0.13 -0.05 0.00 7 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.13 -0.05 0.00 8 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 -0.01 -0.03 -0.01 9 8 0.00 0.01 0.00 0.03 0.03 0.02 0.01 -0.03 0.01 10 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 11 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.03 0.00 0.02 12 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 13 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 14 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 15 6 -0.02 -0.02 0.03 0.06 0.02 0.00 0.04 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 18 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 19 1 0.38 -0.18 -0.33 0.00 -0.02 0.04 0.40 -0.20 -0.48 20 1 0.38 0.18 -0.34 0.00 -0.02 -0.04 -0.40 -0.20 0.48 21 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 0.07 -0.02 0.11 22 1 0.19 0.10 0.02 -0.10 0.02 -0.04 -0.06 -0.02 0.00 23 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.03 0.00 -0.02 19 20 21 A A A Frequencies -- 837.5917 849.3891 866.8646 Red. masses -- 1.9912 1.6199 3.8498 Frc consts -- 0.8230 0.6886 1.7045 IR Inten -- 0.6360 1.7951 11.9638 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.06 0.04 0.01 0.01 -0.04 0.01 0.03 2 6 0.02 -0.01 0.06 0.04 -0.01 0.01 0.04 0.01 -0.03 3 6 0.01 -0.07 0.05 0.06 -0.06 0.01 -0.01 -0.03 0.00 4 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.20 0.09 5 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.20 -0.09 6 1 0.09 0.02 0.05 -0.26 0.01 0.19 -0.14 -0.01 0.05 7 1 0.09 -0.02 0.05 -0.26 -0.01 0.19 0.14 -0.01 -0.05 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 10 6 0.01 0.07 0.05 0.06 0.06 0.01 0.01 -0.03 0.00 11 1 0.17 0.06 0.12 0.23 0.04 0.00 0.21 -0.06 -0.11 12 6 -0.02 0.12 -0.13 -0.11 0.08 -0.02 -0.01 0.00 0.01 13 1 -0.04 -0.18 0.22 -0.09 0.31 -0.29 -0.02 0.01 -0.04 14 1 -0.34 0.41 -0.08 0.18 -0.16 -0.06 0.02 0.00 0.01 15 6 -0.02 -0.12 -0.13 -0.11 -0.08 -0.02 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 18 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 0.00 19 1 0.10 -0.06 -0.09 -0.17 0.10 0.15 -0.31 0.38 0.16 20 1 0.10 0.06 -0.09 -0.17 -0.10 0.15 0.31 0.38 -0.16 21 1 -0.04 0.18 0.22 -0.09 -0.31 -0.29 0.02 0.01 0.04 22 1 -0.34 -0.41 -0.08 0.18 0.16 -0.06 -0.02 0.00 -0.01 23 1 0.17 -0.06 0.12 0.23 -0.04 0.00 -0.21 -0.06 0.11 22 23 24 A A A Frequencies -- 925.8682 961.4436 961.7295 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6569 0.1795 0.7969 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 -0.06 -0.02 0.01 0.12 0.04 0.03 2 6 -0.02 -0.04 -0.05 -0.05 0.02 0.01 -0.12 0.04 -0.03 3 6 -0.08 0.13 -0.03 0.08 0.00 -0.01 0.02 -0.10 0.00 4 6 -0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 5 6 0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 6 1 0.10 -0.23 -0.24 0.31 0.09 -0.13 0.54 0.12 -0.32 7 1 -0.10 -0.23 0.24 0.32 -0.09 -0.14 -0.53 0.12 0.32 8 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 9 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 10 6 0.08 0.13 0.03 0.08 0.00 -0.01 -0.01 -0.10 0.00 11 1 0.26 0.11 0.08 -0.40 0.08 0.35 0.04 -0.11 -0.11 12 6 -0.10 -0.04 -0.11 -0.02 0.03 -0.01 -0.07 0.04 -0.01 13 1 -0.16 -0.21 -0.12 0.02 0.15 -0.01 -0.08 0.07 -0.11 14 1 -0.21 -0.25 -0.21 0.01 -0.03 -0.03 0.09 0.06 0.03 15 6 0.10 -0.04 0.11 -0.02 -0.04 -0.01 0.07 0.04 0.01 16 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 17 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 18 1 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 19 1 -0.05 0.03 0.06 -0.09 0.16 0.12 -0.03 0.01 -0.01 20 1 0.05 0.03 -0.06 -0.09 -0.16 0.12 0.03 0.00 0.01 21 1 0.16 -0.21 0.12 0.02 -0.15 -0.01 0.08 0.07 0.11 22 1 0.21 -0.25 0.21 0.01 0.03 -0.03 -0.09 0.06 -0.03 23 1 -0.26 0.11 -0.08 -0.40 -0.08 0.35 -0.05 -0.11 0.11 25 26 27 A A A Frequencies -- 972.1061 1008.1292 1016.8748 Red. masses -- 3.5435 1.7772 5.8223 Frc consts -- 1.9729 1.0642 3.5472 IR Inten -- 62.0084 6.3582 2.3132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 5 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 6 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 7 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 8 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 9 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 10 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 11 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 12 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 13 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 14 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 15 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 16 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 17 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 18 1 0.00 -0.24 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 19 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 20 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 21 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 22 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 23 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 28 29 30 A A A Frequencies -- 1024.9379 1051.8548 1072.3593 Red. masses -- 2.8538 2.0158 1.8901 Frc consts -- 1.7663 1.3140 1.2806 IR Inten -- 4.6124 5.3950 82.5467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.05 0.01 -0.03 -0.01 2 6 -0.01 0.12 -0.13 0.04 -0.02 0.05 0.01 0.03 -0.01 3 6 -0.04 0.14 0.04 -0.08 0.04 0.04 -0.04 -0.01 0.01 4 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 -0.06 -0.10 -0.05 5 6 0.02 -0.02 0.03 0.03 -0.01 0.01 -0.06 0.10 -0.05 6 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 -0.03 0.10 0.05 7 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 -0.03 -0.10 0.05 8 8 -0.01 0.02 -0.01 0.01 0.00 0.01 0.09 0.00 0.03 9 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 10 6 -0.04 -0.14 0.04 0.08 0.04 -0.04 -0.04 0.01 0.01 11 1 0.19 -0.16 0.33 -0.12 0.07 0.08 0.13 -0.02 -0.06 12 6 0.03 0.15 0.05 -0.10 -0.01 0.14 0.01 -0.01 0.01 13 1 0.04 0.18 0.05 -0.21 0.05 -0.40 -0.05 -0.14 -0.04 14 1 0.18 0.30 0.14 0.40 -0.13 0.19 0.02 0.05 0.04 15 6 0.03 -0.15 0.05 0.10 -0.01 -0.14 0.01 0.01 0.01 16 6 -0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 -0.01 17 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 -0.05 18 1 -0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 -0.12 19 1 0.05 -0.10 -0.04 0.01 0.01 0.03 0.27 0.52 0.16 20 1 0.05 0.10 -0.04 -0.01 0.01 -0.03 0.27 -0.52 0.16 21 1 0.04 -0.18 0.05 0.21 0.05 0.40 -0.05 0.14 -0.04 22 1 0.18 -0.30 0.14 -0.40 -0.13 -0.19 0.02 -0.05 0.04 23 1 0.19 0.16 0.33 0.12 0.07 -0.08 0.13 0.02 -0.06 31 32 33 A A A Frequencies -- 1080.2501 1111.3649 1163.9469 Red. masses -- 3.0201 1.7462 1.5056 Frc consts -- 2.0765 1.2708 1.2018 IR Inten -- 1.4094 4.7915 9.4046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.00 -0.10 0.04 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 4 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 5 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 6 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 7 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 8 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 0.02 -0.04 9 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 10 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 11 1 0.02 0.01 0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 12 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 13 1 -0.01 0.03 -0.05 0.08 0.24 0.07 0.01 0.02 0.01 14 1 0.03 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 15 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 16 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 17 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 18 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 19 1 -0.60 0.07 0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 20 1 0.60 0.07 -0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 21 1 0.01 0.03 0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 22 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 23 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 34 35 36 A A A Frequencies -- 1187.6599 1191.3224 1198.8977 Red. masses -- 1.1779 1.1627 1.9812 Frc consts -- 0.9789 0.9723 1.6778 IR Inten -- 64.8920 0.0073 236.2433 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 5 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 6 1 0.06 0.37 0.22 0.06 0.36 0.21 0.03 0.21 0.12 7 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 0.03 -0.21 0.12 8 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 0.08 9 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 0.08 10 6 0.00 0.00 -0.02 0.02 -0.04 0.06 0.01 0.00 0.00 11 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 12 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 14 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 15 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 17 1 0.11 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 18 1 -0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 0.05 19 1 0.03 0.06 0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 20 1 0.03 -0.06 0.07 -0.03 0.00 0.01 -0.37 0.36 -0.20 21 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 22 1 0.14 -0.28 0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 23 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 37 38 39 A A A Frequencies -- 1212.5069 1233.9250 1290.5913 Red. masses -- 1.0768 1.1030 1.0922 Frc consts -- 0.9327 0.9895 1.0718 IR Inten -- 0.3194 4.8026 3.6971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 4 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 5 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 0.01 6 1 0.00 0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 7 1 0.00 0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 8 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.02 0.00 0.01 11 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 -0.01 0.01 12 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 13 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.48 0.15 14 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 15 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 -0.01 -0.03 16 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 -0.03 -0.06 -0.04 20 1 0.03 -0.08 0.02 0.11 -0.06 0.01 0.03 -0.06 0.04 21 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.48 -0.15 22 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.42 0.14 23 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.01 -0.01 40 41 42 A A A Frequencies -- 1305.0170 1324.0114 1370.2890 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5264 9.8662 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 4 6 0.06 -0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 5 6 -0.06 -0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.04 0.14 0.12 0.03 0.23 0.13 7 1 0.00 -0.01 0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 8 8 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 11 1 0.00 0.00 0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 12 6 0.00 0.00 0.01 0.06 0.13 0.05 0.05 0.08 0.05 13 1 0.02 0.06 0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 14 1 0.00 -0.07 -0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 15 6 0.00 0.00 -0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.00 -0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 1 0.36 0.46 0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 20 1 -0.36 0.46 -0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 21 1 -0.02 0.07 -0.03 -0.13 0.27 -0.13 0.13 -0.29 0.13 22 1 0.00 -0.07 0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 23 1 0.00 0.00 -0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 43 44 45 A A A Frequencies -- 1405.1378 1459.6717 1461.2804 Red. masses -- 1.5824 1.3464 2.8437 Frc consts -- 1.8408 1.6902 3.5777 IR Inten -- 2.7880 5.4415 58.8006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 2 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 0.06 0.06 0.05 4 6 0.00 0.00 0.00 -0.05 0.03 -0.04 -0.07 0.23 -0.01 5 6 0.00 0.00 0.00 0.05 0.03 0.04 -0.07 -0.23 -0.01 6 1 -0.06 -0.40 -0.25 0.00 -0.01 -0.01 -0.01 0.12 0.08 7 1 0.06 -0.40 0.25 0.00 -0.01 0.01 -0.01 -0.12 0.08 8 8 0.00 0.00 0.00 0.04 -0.02 0.02 0.02 -0.03 0.01 9 8 0.00 0.00 0.00 -0.04 -0.02 -0.02 0.02 0.03 0.01 10 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 0.05 11 1 0.15 -0.05 0.32 0.01 0.00 0.01 -0.18 -0.04 -0.10 12 6 0.06 0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 13 1 -0.06 -0.18 -0.09 -0.01 -0.01 -0.01 -0.12 -0.24 -0.05 14 1 -0.11 -0.23 -0.08 -0.01 0.00 0.00 -0.02 -0.20 -0.10 15 6 -0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 16 6 0.00 0.00 0.00 0.00 0.12 0.00 -0.02 0.00 -0.03 17 1 0.00 0.04 0.00 0.00 -0.65 0.00 0.01 0.00 -0.03 18 1 0.00 0.03 0.00 0.00 -0.69 0.00 0.05 0.00 0.07 19 1 0.00 0.00 0.00 -0.11 -0.15 -0.05 0.41 0.16 0.17 20 1 0.00 0.00 0.00 0.10 -0.15 0.05 0.41 -0.16 0.17 21 1 0.06 -0.18 0.09 0.01 -0.01 0.01 -0.12 0.24 -0.05 22 1 0.11 -0.23 0.08 0.01 0.00 0.00 -0.02 0.20 -0.10 23 1 -0.15 -0.05 -0.32 -0.01 0.00 -0.01 -0.18 0.04 -0.10 46 47 48 A A A Frequencies -- 1483.5592 1518.1620 1539.0093 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.7069 0.8047 9.8911 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.02 -0.12 0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 3 6 -0.06 0.00 -0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 5 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 6 1 0.07 0.25 0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 7 1 0.07 -0.25 0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.06 0.00 -0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 11 1 0.22 -0.01 0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 12 6 0.01 -0.03 0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 13 1 0.06 0.07 0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 14 1 0.11 0.10 0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 15 6 0.01 0.03 0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 18 1 0.01 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 19 1 0.04 0.02 0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 20 1 0.04 -0.02 0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 21 1 0.06 -0.07 0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 22 1 0.11 -0.10 0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 23 1 0.22 0.01 0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 49 50 51 A A A Frequencies -- 1568.9810 1573.5071 1613.1452 Red. masses -- 2.7109 1.2310 3.8025 Frc consts -- 3.9319 1.7958 5.8300 IR Inten -- 18.6186 1.2512 1.7831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.21 2 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.22 3 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 4 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 5 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 6 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 7 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 8 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 11 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 12 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 13 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 14 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 15 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 16 6 0.05 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 17 1 -0.38 0.00 0.12 0.67 0.00 -0.19 0.00 0.00 0.00 18 1 -0.23 0.00 -0.35 0.38 0.00 0.57 0.00 0.00 0.00 19 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 20 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 21 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 22 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 23 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 52 53 54 A A A Frequencies -- 2966.7836 3016.4988 3032.3260 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5610 5.6902 5.7451 IR Inten -- 203.7115 36.2146 76.4856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 12 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 13 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.50 -0.17 -0.14 14 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.41 15 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 16 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.48 0.16 -0.14 22 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.16 0.43 23 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 55 56 57 A A A Frequencies -- 3033.4155 3058.2811 3111.3611 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2500 IR Inten -- 3.7377 54.7775 40.9898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 13 1 -0.35 0.13 0.08 -0.42 0.15 0.10 0.00 0.00 0.00 14 1 -0.11 -0.21 0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 15 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 1 0.37 0.13 -0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 22 1 0.11 -0.20 -0.53 -0.10 0.19 0.49 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3537 3163.3337 3182.7911 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9830 2.4098 29.7089 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 2 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 3 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 0.26 -0.31 0.49 7 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 -0.26 -0.31 -0.49 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 11 1 0.08 0.62 -0.03 0.09 0.67 -0.03 -0.04 -0.31 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 23 1 -0.08 0.62 0.03 0.09 -0.66 -0.03 0.04 -0.31 -0.02 61 62 63 A A A Frequencies -- 3198.6214 3240.2699 3259.6511 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7381 6.9029 IR Inten -- 25.2858 0.3577 8.2223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 5 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 1 0.00 0.00 0.00 0.21 -0.43 0.52 -0.20 0.44 -0.51 20 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 -0.20 -0.44 -0.51 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 923.926931806.523841946.00797 X 0.99964 -0.00001 0.02685 Y 0.00001 1.00000 0.00000 Z -0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95334 0.99901 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507883.0 (Joules/Mol) 121.38694 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.75 159.45 189.72 233.99 240.90 (Kelvin) 334.61 380.64 562.73 758.97 790.30 838.18 859.49 1008.56 1071.37 1123.97 1176.31 1177.43 1205.11 1222.08 1247.22 1332.12 1383.30 1383.71 1398.64 1450.47 1463.05 1474.66 1513.38 1542.88 1554.24 1599.00 1674.66 1708.78 1714.05 1724.94 1744.52 1775.34 1856.87 1877.63 1904.95 1971.54 2021.68 2100.14 2102.45 2134.51 2184.29 2214.29 2257.41 2263.92 2320.95 4268.53 4340.06 4362.84 4364.40 4400.18 4476.55 4547.04 4551.33 4579.32 4602.10 4662.02 4689.90 Zero-point correction= 0.193442 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158433 Sum of electronic and zero-point Energies= -500.297144 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332153 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.641 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.710 25.109 Vibration 1 0.597 1.971 4.274 Vibration 2 0.607 1.941 3.254 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.883 2.464 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.632 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 0.133649D-72 -72.874034 -167.798664 Total V=0 0.126797D+17 16.103108 37.078776 Vib (Bot) 0.281014D-86 -86.551273 -199.291670 Vib (Bot) 1 0.313342D+01 0.496019 1.142127 Vib (Bot) 2 0.184780D+01 0.266655 0.613995 Vib (Bot) 3 0.154533D+01 0.189022 0.435238 Vib (Bot) 4 0.124208D+01 0.094149 0.216787 Vib (Bot) 5 0.120460D+01 0.080842 0.186145 Vib (Bot) 6 0.845945D+00 -0.072658 -0.167301 Vib (Bot) 7 0.732524D+00 -0.135178 -0.311259 Vib (Bot) 8 0.458656D+00 -0.338513 -0.779455 Vib (Bot) 9 0.303880D+00 -0.517298 -1.191123 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252117 Vib (Bot) 11 0.260898D+00 -0.583529 -1.343625 Vib (Bot) 12 0.250635D+00 -0.600959 -1.383759 Vib (V=0) 0.266605D+03 2.425869 5.585770 Vib (V=0) 1 0.367307D+01 0.565029 1.301027 Vib (V=0) 2 0.241425D+01 0.382782 0.881389 Vib (V=0) 3 0.212421D+01 0.327197 0.753399 Vib (V=0) 4 0.183894D+01 0.264568 0.609190 Vib (V=0) 5 0.180424D+01 0.256295 0.590142 Vib (V=0) 6 0.148266D+01 0.171042 0.393839 Vib (V=0) 7 0.138690D+01 0.142045 0.327071 Vib (V=0) 8 0.117850D+01 0.071330 0.164244 Vib (V=0) 9 0.108510D+01 0.035470 0.081673 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106398D+01 0.026931 0.062012 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645148D+06 5.809659 13.377235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001155 0.000000338 -0.000001942 2 6 -0.000002647 -0.000000227 -0.000003583 3 6 0.000001024 0.000000553 0.000004878 4 6 -0.000001488 -0.000003896 -0.000006693 5 6 -0.000014141 0.000005525 -0.000002605 6 1 0.000000632 -0.000000003 -0.000000365 7 1 0.000000356 0.000000756 -0.000000747 8 8 -0.000004291 -0.000012134 0.000007968 9 8 0.000021808 -0.000014521 0.000009942 10 6 0.000001128 -0.000000337 0.000001919 11 1 0.000001878 -0.000000288 0.000002122 12 6 0.000000370 0.000001949 -0.000001853 13 1 -0.000000278 0.000000033 -0.000002188 14 1 -0.000001308 0.000000671 -0.000001301 15 6 0.000000521 -0.000003220 -0.000002048 16 6 0.000001689 0.000022139 -0.000005032 17 1 -0.000000292 -0.000002039 0.000002012 18 1 -0.000001185 0.000002996 0.000001990 19 1 -0.000003350 0.000001990 -0.000001726 20 1 0.000001836 0.000000276 0.000001137 21 1 -0.000000344 -0.000000316 -0.000001493 22 1 -0.000000954 -0.000000485 -0.000001298 23 1 0.000000191 0.000000242 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022139 RMS 0.000005357 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014093 RMS 0.000002414 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 0.00206 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05211 0.05369 0.05406 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11632 0.11815 Eigenvalues --- 0.11895 0.13269 0.14273 0.18200 0.19474 Eigenvalues --- 0.24538 0.25587 0.26776 0.27963 0.28375 Eigenvalues --- 0.31355 0.31973 0.32373 0.32979 0.33212 Eigenvalues --- 0.33249 0.33663 0.34738 0.35392 0.35397 Eigenvalues --- 0.35803 0.35974 0.37098 0.37100 0.40586 Eigenvalues --- 0.42544 0.43451 0.44315 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D40 D46 1 -0.56949 -0.56942 0.17308 -0.17305 -0.15252 D49 D7 D12 D67 D26 1 0.15250 0.12040 -0.12038 -0.11463 0.11462 Angle between quadratic step and forces= 75.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024534 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00002 -0.00002 2.66722 R2 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R3 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R4 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 4.34864 0.00000 0.00000 -0.00032 -0.00032 4.34832 R7 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R8 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R9 2.61423 0.00000 0.00000 0.00002 0.00002 2.61425 R10 2.63207 0.00000 0.00000 0.00005 0.00005 2.63212 R11 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R12 2.63213 -0.00001 0.00000 0.00000 0.00000 2.63212 R13 4.34826 0.00000 0.00000 0.00007 0.00007 4.34833 R14 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R15 2.68448 -0.00001 0.00000 -0.00009 -0.00009 2.68440 R16 2.68435 0.00001 0.00000 0.00005 0.00005 2.68440 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R19 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94355 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R25 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 A1 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A2 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06893 A5 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A6 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A7 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A8 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A9 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A10 1.64382 0.00000 0.00000 0.00011 0.00011 1.64394 A11 1.73628 0.00000 0.00000 -0.00001 -0.00001 1.73626 A12 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A13 1.86834 0.00000 0.00000 0.00005 0.00005 1.86838 A14 1.78503 -0.00001 0.00000 -0.00019 -0.00019 1.78483 A15 1.54591 0.00000 0.00000 0.00014 0.00014 1.54605 A16 1.90159 0.00000 0.00000 -0.00004 -0.00004 1.90156 A17 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A18 2.03260 0.00000 0.00000 0.00004 0.00004 2.03264 A19 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A20 1.86842 0.00000 0.00000 -0.00004 -0.00004 1.86838 A21 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A22 1.78497 -0.00001 0.00000 -0.00014 -0.00014 1.78483 A23 2.03256 0.00000 0.00000 0.00008 0.00008 2.03264 A24 1.54599 0.00000 0.00000 0.00006 0.00006 1.54605 A25 1.84730 0.00000 0.00000 -0.00008 -0.00009 1.84721 A26 1.84734 -0.00001 0.00000 -0.00013 -0.00013 1.84721 A27 1.69863 0.00000 0.00000 -0.00014 -0.00014 1.69849 A28 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A29 2.10601 0.00000 0.00000 0.00006 0.00006 2.10607 A30 1.73616 0.00000 0.00000 0.00010 0.00010 1.73626 A31 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64393 A32 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A33 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A34 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A35 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A36 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A37 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A38 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A39 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A40 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A41 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A42 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A43 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A44 1.83823 0.00000 0.00000 0.00001 0.00001 1.83825 A45 1.87264 0.00000 0.00000 -0.00004 -0.00004 1.87260 A46 1.91217 0.00000 0.00000 0.00004 0.00004 1.91220 A47 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A48 1.91225 0.00000 0.00000 -0.00005 -0.00005 1.91220 A49 1.91793 0.00000 0.00000 0.00001 0.00001 1.91795 A50 1.93002 0.00000 0.00000 0.00003 0.00003 1.93005 D1 -2.89294 0.00000 0.00000 -0.00004 -0.00004 -2.89298 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D3 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D4 2.89305 0.00000 0.00000 -0.00006 -0.00006 2.89298 D5 -1.15236 0.00000 0.00000 0.00001 0.00001 -1.15234 D6 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D7 0.58103 0.00000 0.00000 -0.00007 -0.00007 0.58096 D8 1.73971 0.00000 0.00000 -0.00002 -0.00002 1.73970 D9 -0.09516 0.00000 0.00000 -0.00004 -0.00004 -0.09520 D10 -2.81008 0.00000 0.00000 -0.00010 -0.00010 -2.81018 D11 1.15224 0.00000 0.00000 0.00010 0.00010 1.15234 D12 -0.58095 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D13 2.98717 0.00000 0.00000 0.00007 0.00007 2.98724 D14 -1.73979 0.00000 0.00000 0.00009 0.00009 -1.73970 D15 2.81021 0.00000 0.00000 -0.00002 -0.00002 2.81018 D16 0.09514 0.00000 0.00000 0.00006 0.00006 0.09520 D17 -0.99667 0.00000 0.00000 0.00016 0.00016 -0.99651 D18 1.00139 0.00000 0.00000 0.00005 0.00005 1.00145 D19 3.03975 0.00000 0.00000 0.00011 0.00011 3.03987 D20 1.12690 0.00000 0.00000 0.00016 0.00016 1.12706 D21 3.12497 0.00000 0.00000 0.00005 0.00005 3.12502 D22 -1.11986 0.00000 0.00000 0.00011 0.00011 -1.11975 D23 -3.11084 0.00000 0.00000 0.00019 0.00019 -3.11066 D24 -1.11278 0.00000 0.00000 0.00008 0.00008 -1.11270 D25 0.92558 0.00000 0.00000 0.00014 0.00014 0.92572 D26 0.55022 0.00000 0.00000 0.00026 0.00026 0.55048 D27 -1.55834 0.00000 0.00000 0.00025 0.00025 -1.55809 D28 2.72518 0.00000 0.00000 0.00024 0.00024 2.72543 D29 -1.21363 0.00000 0.00000 0.00021 0.00021 -1.21342 D30 2.96099 0.00000 0.00000 0.00021 0.00021 2.96120 D31 0.96133 0.00000 0.00000 0.00020 0.00020 0.96153 D32 -3.00551 0.00000 0.00000 0.00017 0.00017 -3.00534 D33 1.16912 0.00000 0.00000 0.00017 0.00017 1.16928 D34 -0.83055 0.00000 0.00000 0.00016 0.00016 -0.83039 D35 1.91835 -0.00001 0.00000 -0.00041 -0.00041 1.91794 D36 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D37 -1.77258 0.00000 0.00000 -0.00027 -0.00027 -1.77285 D38 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D39 -1.91793 0.00000 0.00000 -0.00001 -0.00001 -1.91794 D40 2.59245 0.00000 0.00000 -0.00005 -0.00005 2.59240 D41 -2.59221 -0.00001 0.00000 -0.00019 -0.00019 -2.59239 D42 1.77286 0.00000 0.00000 -0.00001 -0.00001 1.77285 D43 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D44 -2.16033 0.00000 0.00000 -0.00032 -0.00032 -2.16066 D45 -0.18680 0.00000 0.00000 -0.00037 -0.00037 -0.18717 D46 2.47213 0.00000 0.00000 -0.00039 -0.00039 2.47174 D47 0.18651 0.00000 0.00000 0.00066 0.00066 0.18717 D48 2.16010 0.00000 0.00000 0.00055 0.00055 2.16066 D49 -2.47231 0.00000 0.00000 0.00057 0.00057 -2.47174 D50 0.99628 0.00000 0.00000 0.00023 0.00023 0.99651 D51 3.11047 0.00000 0.00000 0.00019 0.00019 3.11066 D52 -1.12725 0.00000 0.00000 0.00019 0.00019 -1.12706 D53 -1.00176 0.00000 0.00000 0.00032 0.00032 -1.00145 D54 1.11242 0.00000 0.00000 0.00028 0.00028 1.11270 D55 -3.12530 0.00000 0.00000 0.00028 0.00028 -3.12502 D56 -3.04010 0.00000 0.00000 0.00023 0.00023 -3.03987 D57 -0.92591 0.00000 0.00000 0.00019 0.00019 -0.92572 D58 1.11955 0.00000 0.00000 0.00020 0.00020 1.11975 D59 0.30065 0.00000 0.00000 0.00079 0.00079 0.30145 D60 2.37531 0.00000 0.00000 0.00073 0.00073 2.37604 D61 -1.78404 0.00000 0.00000 0.00080 0.00080 -1.78324 D62 -0.30054 0.00000 0.00000 -0.00090 -0.00090 -0.30145 D63 -2.37515 0.00000 0.00000 -0.00090 -0.00090 -2.37604 D64 1.78415 0.00000 0.00000 -0.00091 -0.00091 1.78324 D65 1.55775 0.00000 0.00000 0.00034 0.00034 1.55809 D66 -2.72576 0.00000 0.00000 0.00033 0.00033 -2.72542 D67 -0.55079 0.00000 0.00000 0.00031 0.00031 -0.55047 D68 -2.96137 0.00000 0.00000 0.00018 0.00018 -2.96120 D69 -0.96170 0.00000 0.00000 0.00017 0.00017 -0.96153 D70 1.21327 0.00000 0.00000 0.00015 0.00015 1.21342 D71 -1.16956 0.00000 0.00000 0.00028 0.00028 -1.16928 D72 0.83011 0.00000 0.00000 0.00028 0.00028 0.83039 D73 3.00508 0.00000 0.00000 0.00026 0.00026 3.00534 D74 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D75 2.09770 0.00000 0.00000 -0.00038 -0.00038 2.09732 D76 -2.16695 0.00000 0.00000 -0.00037 -0.00037 -2.16732 D77 -2.09691 0.00000 0.00000 -0.00041 -0.00041 -2.09732 D78 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D79 2.01895 0.00000 0.00000 -0.00040 -0.00040 2.01855 D80 2.16772 0.00000 0.00000 -0.00040 -0.00040 2.16732 D81 -2.01814 0.00000 0.00000 -0.00041 -0.00041 -2.01855 D82 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001262 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-1.179939D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 2.3012 -DE/DX = 0.0 ! ! R7 R(3,15) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,23) 1.0889 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3834 -DE/DX = 0.0 ! ! R10 R(4,8) 1.3928 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0814 -DE/DX = 0.0 ! ! R12 R(5,9) 1.3929 -DE/DX = 0.0 ! ! R13 R(5,10) 2.301 -DE/DX = 0.0 ! ! R14 R(5,19) 1.0814 -DE/DX = 0.0 ! ! R15 R(8,16) 1.4206 -DE/DX = 0.0 ! ! R16 R(9,16) 1.4205 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R18 R(10,12) 1.5146 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R21 R(12,15) 1.5577 -DE/DX = 0.0 ! ! R22 R(15,21) 1.0987 -DE/DX = 0.0 ! ! R23 R(15,22) 1.0983 -DE/DX = 0.0 ! ! R24 R(16,17) 1.0936 -DE/DX = 0.0 ! ! R25 R(16,18) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.7624 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.5405 -DE/DX = 0.0 ! ! A3 A(7,1,10) 120.1317 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5419 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7617 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1305 -DE/DX = 0.0 ! ! A7 A(2,3,4) 97.3174 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.6704 -DE/DX = 0.0 ! ! A9 A(2,3,23) 119.0014 -DE/DX = 0.0 ! ! A10 A(4,3,15) 94.1841 -DE/DX = 0.0 ! ! A11 A(4,3,23) 99.4812 -DE/DX = 0.0 ! ! A12 A(15,3,23) 115.9481 -DE/DX = 0.0 ! ! A13 A(3,4,5) 107.0477 -DE/DX = 0.0 ! ! A14 A(3,4,8) 102.2745 -DE/DX = 0.0 ! ! A15 A(3,4,20) 88.5742 -DE/DX = 0.0 ! ! A16 A(5,4,8) 108.9533 -DE/DX = 0.0 ! ! A17 A(5,4,20) 127.2481 -DE/DX = 0.0 ! ! A18 A(8,4,20) 116.4593 -DE/DX = 0.0 ! ! A19 A(4,5,9) 108.9519 -DE/DX = 0.0 ! ! A20 A(4,5,10) 107.0525 -DE/DX = 0.0 ! ! A21 A(4,5,19) 127.248 -DE/DX = 0.0 ! ! A22 A(9,5,10) 102.2711 -DE/DX = 0.0 ! ! A23 A(9,5,19) 116.4572 -DE/DX = 0.0 ! ! A24 A(10,5,19) 88.5788 -DE/DX = 0.0 ! ! A25 A(4,8,16) 105.8423 -DE/DX = 0.0 ! ! A26 A(5,9,16) 105.8449 -DE/DX = 0.0 ! ! A27 A(1,10,5) 97.3243 -DE/DX = 0.0 ! ! A28 A(1,10,11) 119.002 -DE/DX = 0.0 ! ! A29 A(1,10,12) 120.6656 -DE/DX = 0.0 ! ! A30 A(5,10,11) 99.4747 -DE/DX = 0.0 ! ! A31 A(5,10,12) 94.1912 -DE/DX = 0.0 ! ! A32 A(11,10,12) 115.9491 -DE/DX = 0.0 ! ! A33 A(10,12,13) 108.0566 -DE/DX = 0.0 ! ! A34 A(10,12,14) 110.166 -DE/DX = 0.0 ! ! A35 A(10,12,15) 112.8257 -DE/DX = 0.0 ! ! A36 A(13,12,14) 105.3242 -DE/DX = 0.0 ! ! A37 A(13,12,15) 109.1837 -DE/DX = 0.0 ! ! A38 A(14,12,15) 110.9628 -DE/DX = 0.0 ! ! A39 A(3,15,12) 112.8252 -DE/DX = 0.0 ! ! A40 A(3,15,21) 108.0589 -DE/DX = 0.0 ! ! A41 A(3,15,22) 110.1647 -DE/DX = 0.0 ! ! A42 A(12,15,21) 109.1837 -DE/DX = 0.0 ! ! A43 A(12,15,22) 110.9635 -DE/DX = 0.0 ! ! A44 A(21,15,22) 105.323 -DE/DX = 0.0 ! ! A45 A(8,16,9) 107.2946 -DE/DX = 0.0 ! ! A46 A(8,16,17) 109.559 -DE/DX = 0.0 ! ! A47 A(8,16,18) 109.8901 -DE/DX = 0.0 ! ! A48 A(9,16,17) 109.5638 -DE/DX = 0.0 ! ! A49 A(9,16,18) 109.8895 -DE/DX = 0.0 ! ! A50 A(17,16,18) 110.5818 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -165.7535 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 0.0018 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.004 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 165.7593 -DE/DX = 0.0 ! ! D5 D(2,1,10,5) -66.0252 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) -171.1556 -DE/DX = 0.0 ! ! D7 D(2,1,10,12) 33.2908 -DE/DX = 0.0 ! ! D8 D(7,1,10,5) 99.6782 -DE/DX = 0.0 ! ! D9 D(7,1,10,11) -5.4521 -DE/DX = 0.0 ! ! D10 D(7,1,10,12) -161.0058 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 66.0187 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) -33.2858 -DE/DX = 0.0 ! ! D13 D(1,2,3,23) 171.1523 -DE/DX = 0.0 ! ! D14 D(6,2,3,4) -99.6826 -DE/DX = 0.0 ! ! D15 D(6,2,3,15) 161.013 -DE/DX = 0.0 ! ! D16 D(6,2,3,23) 5.451 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -57.1051 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 57.3757 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) 174.165 -DE/DX = 0.0 ! ! D20 D(15,3,4,5) 64.5668 -DE/DX = 0.0 ! ! D21 D(15,3,4,8) 179.0476 -DE/DX = 0.0 ! ! D22 D(15,3,4,20) -64.163 -DE/DX = 0.0 ! ! D23 D(23,3,4,5) -178.2382 -DE/DX = 0.0 ! ! D24 D(23,3,4,8) -63.7574 -DE/DX = 0.0 ! ! D25 D(23,3,4,20) 53.032 -DE/DX = 0.0 ! ! D26 D(2,3,15,12) 31.5253 -DE/DX = 0.0 ! ! D27 D(2,3,15,21) -89.2864 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) 156.1414 -DE/DX = 0.0 ! ! D29 D(4,3,15,12) -69.5361 -DE/DX = 0.0 ! ! D30 D(4,3,15,21) 169.6522 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) 55.08 -DE/DX = 0.0 ! ! D32 D(23,3,15,12) -172.2029 -DE/DX = 0.0 ! ! D33 D(23,3,15,21) 66.9854 -DE/DX = 0.0 ! ! D34 D(23,3,15,22) -47.5868 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) 109.9132 -DE/DX = 0.0 ! ! D36 D(3,4,5,10) 0.013 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -101.5612 -DE/DX = 0.0 ! ! D38 D(8,4,5,9) 0.0108 -DE/DX = 0.0 ! ! D39 D(8,4,5,10) -109.8893 -DE/DX = 0.0 ! ! D40 D(8,4,5,19) 148.5365 -DE/DX = 0.0 ! ! D41 D(20,4,5,9) -148.5226 -DE/DX = 0.0 ! ! D42 D(20,4,5,10) 101.5772 -DE/DX = 0.0 ! ! D43 D(20,4,5,19) 0.003 -DE/DX = 0.0 ! ! D44 D(3,4,8,16) -123.778 -DE/DX = 0.0 ! ! D45 D(5,4,8,16) -10.7026 -DE/DX = 0.0 ! ! D46 D(20,4,8,16) 141.6427 -DE/DX = 0.0 ! ! D47 D(4,5,9,16) 10.6862 -DE/DX = 0.0 ! ! D48 D(10,5,9,16) 123.7648 -DE/DX = 0.0 ! ! D49 D(19,5,9,16) -141.6529 -DE/DX = 0.0 ! ! D50 D(4,5,10,1) 57.0827 -DE/DX = 0.0 ! ! D51 D(4,5,10,11) 178.2166 -DE/DX = 0.0 ! ! D52 D(4,5,10,12) -64.5869 -DE/DX = 0.0 ! ! D53 D(9,5,10,1) -57.3969 -DE/DX = 0.0 ! ! D54 D(9,5,10,11) 63.7371 -DE/DX = 0.0 ! ! D55 D(9,5,10,12) -179.0665 -DE/DX = 0.0 ! ! D56 D(19,5,10,1) -174.1848 -DE/DX = 0.0 ! ! D57 D(19,5,10,11) -53.0509 -DE/DX = 0.0 ! ! D58 D(19,5,10,12) 64.1456 -DE/DX = 0.0 ! ! D59 D(4,8,16,9) 17.2262 -DE/DX = 0.0 ! ! D60 D(4,8,16,17) 136.0953 -DE/DX = 0.0 ! ! D61 D(4,8,16,18) -102.2178 -DE/DX = 0.0 ! ! D62 D(5,9,16,8) -17.2199 -DE/DX = 0.0 ! ! D63 D(5,9,16,17) -136.0859 -DE/DX = 0.0 ! ! D64 D(5,9,16,18) 102.2244 -DE/DX = 0.0 ! ! D65 D(1,10,12,13) 89.2527 -DE/DX = 0.0 ! ! D66 D(1,10,12,14) -156.1743 -DE/DX = 0.0 ! ! D67 D(1,10,12,15) -31.5577 -DE/DX = 0.0 ! ! D68 D(5,10,12,13) -169.6742 -DE/DX = 0.0 ! ! D69 D(5,10,12,14) -55.1012 -DE/DX = 0.0 ! ! D70 D(5,10,12,15) 69.5153 -DE/DX = 0.0 ! ! D71 D(11,10,12,13) -67.011 -DE/DX = 0.0 ! ! D72 D(11,10,12,14) 47.562 -DE/DX = 0.0 ! ! D73 D(11,10,12,15) 172.1785 -DE/DX = 0.0 ! ! D74 D(10,12,15,3) 0.0213 -DE/DX = 0.0 ! ! D75 D(10,12,15,21) 120.1893 -DE/DX = 0.0 ! ! D76 D(10,12,15,22) -124.1571 -DE/DX = 0.0 ! ! D77 D(13,12,15,3) -120.1441 -DE/DX = 0.0 ! ! D78 D(13,12,15,21) 0.0239 -DE/DX = 0.0 ! ! D79 D(13,12,15,22) 115.6775 -DE/DX = 0.0 ! ! D80 D(14,12,15,3) 124.2012 -DE/DX = 0.0 ! ! D81 D(14,12,15,21) -115.6308 -DE/DX = 0.0 ! ! 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GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 34 minutes 34.6 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Mar 7 14:58:53 2017.