Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6556. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99127 1.35684 0.2904 H -0.83772 2.43034 0.18808 C -0.60068 0.70481 1.4522 H -0.13917 1.25081 2.26971 C -0.60009 -0.70314 1.45288 H -0.13808 -1.24798 2.27089 C -0.99012 -1.35657 0.29166 H -0.83533 -2.42996 0.19013 C -2.08127 0.77053 -0.5748 H -3.05507 1.13612 -0.18365 H -2.01844 1.15559 -1.60938 C -2.08082 -0.77202 -0.57383 H -3.05423 -1.13769 -0.18174 H -2.01826 -1.15837 -1.60793 C 2.40402 0.00034 0.32818 C 0.62268 -0.70005 -0.95558 C 0.62253 0.69935 -0.95614 H 3.4496 0.00038 -0.00425 H 0.29551 -1.415 -1.68611 H 0.29498 1.41377 -1.68702 H 2.23761 0.00069 1.41336 O 1.74912 1.16432 -0.24426 O 1.74947 -1.16421 -0.24348 Add virtual bond connecting atoms C16 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5101 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1425 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4079 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.086 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3884 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.1419 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5425 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0972 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0733 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4114 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1199 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.5044 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 98.1409 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 120.0113 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 97.5181 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 95.232 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.8883 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.0456 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.1464 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.1477 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.0425 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.8894 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.1224 calculate D2E/DX2 analytically ! ! A14 A(5,7,12) 120.006 calculate D2E/DX2 analytically ! ! A15 A(5,7,16) 97.5418 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.5104 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 98.0926 calculate D2E/DX2 analytically ! ! A18 A(12,7,16) 95.2479 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 107.6447 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 111.0917 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.8107 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3407 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2089 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4156 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 112.8092 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 107.6422 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 111.0946 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.2089 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.4165 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3409 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.356 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.0662 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.066 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.7128 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.7145 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4978 calculate D2E/DX2 analytically ! ! A37 A(7,16,17) 107.8582 calculate D2E/DX2 analytically ! ! A38 A(7,16,19) 87.8587 calculate D2E/DX2 analytically ! ! A39 A(7,16,23) 101.9191 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7474 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2169 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5741 calculate D2E/DX2 analytically ! ! A43 A(1,17,16) 107.862 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 87.8252 calculate D2E/DX2 analytically ! ! A45 A(1,17,22) 101.9274 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7566 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2164 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5789 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1305 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1301 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.045 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.0849 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) -155.5457 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) 35.4144 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 103.9417 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -65.0981 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -69.7175 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 45.132 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 169.73 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 86.8657 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -158.2848 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -33.6868 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) -171.3269 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) -56.4774 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) 68.1206 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 179.2921 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) -47.2391 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) 64.3623 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,16) 57.2735 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,20) -169.2577 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,22) -57.6563 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,16) -63.9718 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,20) 69.497 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,22) -178.9016 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 169.1214 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0012 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0028 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -169.123 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 169.0599 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,12) -35.4294 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,16) 65.1151 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 0.0241 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,12) 155.5348 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,16) -103.9207 calculate D2E/DX2 analytically ! ! D35 D(5,7,12,9) 33.7263 calculate D2E/DX2 analytically ! ! D36 D(5,7,12,13) -86.8236 calculate D2E/DX2 analytically ! ! D37 D(5,7,12,14) 158.3265 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.6817 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 69.7684 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -45.0815 calculate D2E/DX2 analytically ! ! D41 D(16,7,12,9) -68.1174 calculate D2E/DX2 analytically ! ! D42 D(16,7,12,13) 171.3327 calculate D2E/DX2 analytically ! ! D43 D(16,7,12,14) 56.4828 calculate D2E/DX2 analytically ! ! D44 D(5,7,16,17) -57.2443 calculate D2E/DX2 analytically ! ! D45 D(5,7,16,19) 169.2841 calculate D2E/DX2 analytically ! ! D46 D(5,7,16,23) 57.6809 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) -179.2595 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,19) 47.2689 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,23) -64.3343 calculate D2E/DX2 analytically ! ! D50 D(12,7,16,17) 64.0034 calculate D2E/DX2 analytically ! ! D51 D(12,7,16,19) -69.4682 calculate D2E/DX2 analytically ! ! D52 D(12,7,16,23) 178.9286 calculate D2E/DX2 analytically ! ! D53 D(1,9,12,7) -0.0238 calculate D2E/DX2 analytically ! ! D54 D(1,9,12,13) 119.6256 calculate D2E/DX2 analytically ! ! D55 D(1,9,12,14) -124.994 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -119.6773 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0279 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 115.3525 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 124.9431 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -115.4075 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0271 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 124.6468 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -108.2304 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 8.7462 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -124.6513 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 108.2249 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -8.7506 calculate D2E/DX2 analytically ! ! D68 D(7,16,17,1) -0.0187 calculate D2E/DX2 analytically ! ! D69 D(7,16,17,20) -103.5659 calculate D2E/DX2 analytically ! ! D70 D(7,16,17,22) 109.9969 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,1) 103.5682 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0209 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -146.4162 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,1) -110.0232 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 146.4296 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0076 calculate D2E/DX2 analytically ! ! D77 D(7,16,23,15) -108.3854 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 5.5365 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 159.1846 calculate D2E/DX2 analytically ! ! D80 D(1,17,22,15) 108.4054 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -5.5245 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -159.197 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 -0.991267 1.356841 0.290395 2 1 0 -0.837719 2.430339 0.188076 3 6 0 -0.600679 0.704805 1.452200 4 1 0 -0.139166 1.250806 2.269710 5 6 0 -0.600087 -0.703139 1.452884 6 1 0 -0.138084 -1.247976 2.270885 7 6 0 -0.990116 -1.356570 0.291661 8 1 0 -0.835332 -2.429955 0.190128 9 6 0 -2.081266 0.770526 -0.574803 10 1 0 -3.055073 1.136120 -0.183653 11 1 0 -2.018444 1.155587 -1.609377 12 6 0 -2.080819 -0.772022 -0.573828 13 1 0 -3.054229 -1.137687 -0.181740 14 1 0 -2.018264 -1.158368 -1.607932 15 6 0 2.404019 0.000335 0.328184 16 6 0 0.622681 -0.700050 -0.955581 17 6 0 0.622527 0.699350 -0.956140 18 1 0 3.449596 0.000376 -0.004250 19 1 0 0.295511 -1.414995 -1.686106 20 1 0 0.294977 1.413773 -1.687017 21 1 0 2.237609 0.000691 1.413356 22 8 0 1.749117 1.164317 -0.244260 23 8 0 1.749466 -1.164212 -0.243479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089240 0.000000 3 C 1.388345 2.152130 0.000000 4 H 2.157547 2.492484 1.086017 0.000000 5 C 2.397482 3.387461 1.407944 2.167384 0.000000 6 H 3.381617 4.284575 2.167393 2.498783 1.086011 7 C 2.713412 3.791390 2.397453 3.381598 1.388356 8 H 3.791331 4.860295 3.387419 4.284543 2.152159 9 C 1.510109 2.209835 2.511015 3.477596 2.911545 10 H 2.129022 2.594194 2.980956 3.812434 3.476792 11 H 2.169039 2.499988 3.403897 4.311388 3.852797 12 C 2.542845 3.518652 2.911464 3.993439 2.510951 13 H 3.271298 4.216692 3.476269 4.495787 2.980544 14 H 3.314309 4.183079 3.852969 4.936723 3.403976 15 C 3.656433 4.053815 3.284494 3.435257 3.283973 16 C 2.896219 3.638689 3.044279 3.845615 2.701088 17 C 2.142539 2.537296 2.701178 3.360117 3.043872 18 H 4.652749 4.931813 4.361444 4.428734 4.360975 19 H 3.639427 4.425309 3.891744 4.789981 3.340972 20 H 2.359624 2.415032 3.340587 3.983808 3.891200 21 H 3.677747 4.106354 2.924579 2.818721 2.923946 22 O 2.798683 2.912292 2.934394 3.145336 3.447673 23 O 3.761961 4.449782 3.448439 3.964261 2.934388 6 7 8 9 10 6 H 0.000000 7 C 2.157563 0.000000 8 H 2.492545 1.089230 0.000000 9 C 3.993526 2.542814 3.518601 0.000000 10 H 4.496387 3.271616 4.217091 1.111286 0.000000 11 H 4.936527 3.313961 4.182593 1.105695 1.762858 12 C 3.477520 1.510100 2.209889 1.542548 2.177708 13 H 3.812012 2.128986 2.594561 2.177713 2.273808 14 H 4.311418 2.169061 2.499856 2.189054 2.892787 15 C 3.434335 3.655500 4.052007 4.639651 5.599435 16 C 3.359921 2.141902 2.535946 3.101438 4.182495 17 C 3.845035 2.895588 3.637559 2.731480 3.783153 18 H 4.427874 4.651871 4.930000 5.613296 6.605514 19 H 3.984178 2.359621 2.414374 3.414757 4.471238 20 H 4.789305 3.638878 4.424423 2.701355 3.682395 21 H 2.817524 3.676760 4.104545 4.816441 5.643768 22 O 3.963160 3.761048 4.448242 3.864733 4.804655 23 O 3.145137 2.797979 2.910550 4.304358 5.327166 11 12 13 14 15 11 H 0.000000 12 C 2.189047 0.000000 13 H 2.893113 1.111292 0.000000 14 H 2.313955 1.105689 1.762860 0.000000 15 C 4.964567 4.639389 5.598892 4.964647 0.000000 16 C 3.293384 2.731268 3.782859 2.758660 2.304725 17 C 2.758550 3.101480 4.182456 3.293892 2.304739 18 H 5.814672 5.613066 6.605031 5.814807 1.097153 19 H 3.459504 2.701392 3.682496 2.329275 3.241347 20 H 2.329078 3.414864 4.471352 3.460238 3.241435 21 H 5.346465 4.816099 5.643030 5.346406 1.097857 22 O 4.007260 4.304234 5.326844 4.631158 1.453080 23 O 4.630798 3.864457 4.804165 4.007188 1.453068 16 17 18 19 20 16 C 0.000000 17 C 1.399400 0.000000 18 H 3.063833 3.063818 0.000000 19 H 1.073244 2.260585 3.844498 0.000000 20 H 2.260672 1.073252 3.844609 2.828768 0.000000 21 H 2.951422 2.951462 1.865079 3.922063 3.922108 22 O 2.291441 1.411443 2.074607 3.293135 2.063565 23 O 1.411446 2.291449 2.074593 2.063504 3.293227 21 22 23 21 H 0.000000 22 O 2.083348 0.000000 23 O 2.083359 2.328529 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 -0.991267 1.356841 0.290395 2 1 0 -0.837719 2.430339 0.188076 3 6 0 -0.600679 0.704805 1.452200 4 1 0 -0.139166 1.250806 2.269710 5 6 0 -0.600087 -0.703139 1.452884 6 1 0 -0.138084 -1.247976 2.270885 7 6 0 -0.990116 -1.356570 0.291661 8 1 0 -0.835332 -2.429955 0.190128 9 6 0 -2.081266 0.770526 -0.574803 10 1 0 -3.055073 1.136120 -0.183653 11 1 0 -2.018444 1.155587 -1.609377 12 6 0 -2.080819 -0.772022 -0.573828 13 1 0 -3.054229 -1.137687 -0.181740 14 1 0 -2.018264 -1.158368 -1.607932 15 6 0 2.404019 0.000335 0.328184 16 6 0 0.622681 -0.700050 -0.955581 17 6 0 0.622527 0.699350 -0.956140 18 1 0 3.449596 0.000376 -0.004250 19 1 0 0.295511 -1.414995 -1.686106 20 1 0 0.294977 1.413773 -1.687017 21 1 0 2.237609 0.000691 1.413356 22 8 0 1.749117 1.164317 -0.244260 23 8 0 1.749466 -1.164212 -0.243479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532771 1.0813685 0.9942408 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.873223001498 2.564057913725 0.548767020359 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 -1.873223001498 2.564057913725 0.548767020359 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 -1.873223001498 2.564057913725 0.548767020359 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.873223001498 2.564057913725 0.548767020359 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -1.583059139210 4.592675110172 0.355412132169 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -1.583059139210 4.592675110172 0.355412132169 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.135118768563 1.331888374344 2.744260290177 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 8 SP 3 bf 19 - 22 -1.135118768563 1.331888374344 2.744260290177 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 9 SP 1 bf 23 - 26 -1.135118768563 1.331888374344 2.744260290177 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.135118768563 1.331888374344 2.744260290177 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.262985493106 2.363680649207 4.289130301072 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -0.262985493106 2.363680649207 4.289130301072 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.134000305180 -1.328740196203 2.745552862851 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 14 SP 3 bf 36 - 39 -1.134000305180 -1.328740196203 2.745552862851 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 15 SP 1 bf 40 - 43 -1.134000305180 -1.328740196203 2.745552862851 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.134000305180 -1.328740196203 2.745552862851 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.260941261088 -2.358332996773 4.291350729278 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.260941261088 -2.358332996773 4.291350729278 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -1.871048417172 -2.563545762442 0.551159413644 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 -1.871048417172 -2.563545762442 0.551159413644 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 -1.871048417172 -2.563545762442 0.551159413644 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -1.871048417172 -2.563545762442 0.551159413644 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.578549241435 -4.591949475567 0.359289850193 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.578549241435 -4.591949475567 0.359289850193 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.933022702595 1.456083333141 -1.086220250361 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.933022702595 1.456083333141 -1.086220250361 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.933022702595 1.456083333141 -1.086220250361 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.933022702595 1.456083333141 -1.086220250361 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -5.773251172800 2.146956044984 -0.347053873483 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -5.773251172800 2.146956044984 -0.347053873483 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.814306257874 2.183743156241 -3.041281774565 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.814306257874 2.183743156241 -3.041281774565 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.932178273831 -1.458909933770 -1.084377767382 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 34 SP 3 bf 89 - 92 -3.932178273831 -1.458909933770 -1.084377767382 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 35 SP 1 bf 93 - 96 -3.932178273831 -1.458909933770 -1.084377767382 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.932178273831 -1.458909933770 -1.084377767382 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.771656654937 -2.149916464206 -0.343438827391 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.771656654937 -2.149916464206 -0.343438827391 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.813966525421 -2.188998077613 -3.038551120303 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.813966525421 -2.188998077613 -3.038551120303 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.542937436132 0.000632462407 0.620177881195 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 42 SP 3 bf 108 - 111 4.542937436132 0.000632462407 0.620177881195 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 43 SP 1 bf 112 - 115 4.542937436132 0.000632462407 0.620177881195 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.542937436132 0.000632462407 0.620177881195 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.176696339435 -1.322903053195 -1.805786387789 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.176696339435 -1.322903053195 -1.805786387789 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.176696339435 -1.322903053195 -1.805786387789 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.176696339435 -1.322903053195 -1.805786387789 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.176405574554 1.321579697193 -1.806842744697 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 C17 Shell 50 SP 3 bf 138 - 141 1.176405574554 1.321579697193 -1.806842744697 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 C17 Shell 51 SP 1 bf 142 - 145 1.176405574554 1.321579697193 -1.806842744697 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.176405574554 1.321579697193 -1.806842744697 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.518791616984 0.000709752189 -0.008031336065 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.518791616984 0.000709752189 -0.008031336065 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.558434511311 -2.673953244135 -3.186278571015 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.558434511311 -2.673953244135 -3.186278571015 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.557425908860 2.671643569433 -3.188000111522 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.557425908860 2.671643569433 -3.188000111522 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 4.228468110423 0.001305234989 2.670855768271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 4.228468110423 0.001305234989 2.670855768271 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.305352222645 2.200239784390 -0.461584505219 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 O22 Shell 62 SP 3 bf 161 - 164 3.305352222645 2.200239784390 -0.461584505219 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 O22 Shell 63 SP 1 bf 165 - 168 3.305352222645 2.200239784390 -0.461584505219 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.305352222645 2.200239784390 -0.461584505219 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.306011316180 -2.200042318155 -0.460108629109 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 O23 Shell 66 SP 3 bf 176 - 179 3.306011316180 -2.200042318155 -0.460108629109 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 O23 Shell 67 SP 1 bf 180 - 183 3.306011316180 -2.200042318155 -0.460108629109 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.306011316180 -2.200042318155 -0.460108629109 0.8000000000D+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 658.5912252648 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485115058 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to 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 1.76D-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= 1.16D-02 3.18D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.12D-05 1.42D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-07 6.29D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-10 1.84D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-13 4.72D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16392 -19.16390 -10.28646 -10.24269 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83717 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73393 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52806 -0.50099 -0.49188 -0.47366 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42537 -0.41045 -0.39913 Alpha occ. eigenvalues -- -0.39270 -0.38371 -0.36043 -0.35579 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27337 -0.19883 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00590 0.01911 0.07806 0.10111 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12970 0.13652 0.14141 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17115 0.17746 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20104 0.20491 0.24265 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30901 0.31327 0.32775 0.36081 0.43474 Alpha virt. eigenvalues -- 0.46753 0.47749 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53578 0.53751 0.56731 0.56856 0.57741 Alpha virt. eigenvalues -- 0.58338 0.60443 0.64145 0.65226 0.65945 Alpha virt. eigenvalues -- 0.68823 0.70220 0.72660 0.74487 0.77435 Alpha virt. eigenvalues -- 0.77590 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88424 0.89237 0.89327 0.90780 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96257 0.98251 1.02984 Alpha virt. eigenvalues -- 1.06451 1.08623 1.12203 1.14492 1.14721 Alpha virt. eigenvalues -- 1.19658 1.22461 1.23172 1.24549 1.29740 Alpha virt. eigenvalues -- 1.34486 1.37464 1.43123 1.44008 1.46364 Alpha virt. eigenvalues -- 1.47625 1.48041 1.54387 1.58070 1.63307 Alpha virt. eigenvalues -- 1.65282 1.65731 1.71050 1.72673 1.75628 Alpha virt. eigenvalues -- 1.76379 1.78707 1.85419 1.86720 1.89049 Alpha virt. eigenvalues -- 1.90421 1.93701 1.97107 1.98517 1.99428 Alpha virt. eigenvalues -- 2.01698 2.02779 2.02905 2.07053 2.09491 Alpha virt. eigenvalues -- 2.12025 2.15209 2.17231 2.19872 2.24161 Alpha virt. eigenvalues -- 2.24886 2.28814 2.29745 2.31930 2.32805 Alpha virt. eigenvalues -- 2.36714 2.40699 2.41057 2.44795 2.45850 Alpha virt. eigenvalues -- 2.46217 2.51500 2.54837 2.59469 2.63291 Alpha virt. eigenvalues -- 2.65853 2.68551 2.69544 2.70085 2.73516 Alpha virt. eigenvalues -- 2.75550 2.83974 2.85333 2.86958 2.93932 Alpha virt. eigenvalues -- 3.12531 3.13302 4.01597 4.11847 4.15135 Alpha virt. eigenvalues -- 4.24721 4.28716 4.38996 4.42125 4.46472 Alpha virt. eigenvalues -- 4.52187 4.64566 4.89261 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16392 -19.16390 -10.28646 -10.24269 -10.24215 1 1 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 2 2S -0.00010 0.00001 0.00017 -0.00048 0.00101 3 2PX 0.00007 0.00001 0.00002 -0.00004 -0.00003 4 2PY 0.00000 0.00001 -0.00004 0.00005 -0.00009 5 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00014 6 3S 0.00093 -0.00020 -0.00122 0.00201 -0.00437 7 3PX -0.00024 -0.00011 -0.00029 0.00111 -0.00154 8 3PY -0.00035 0.00013 0.00060 -0.00031 0.00116 9 3PZ -0.00032 -0.00012 -0.00042 -0.00013 -0.00011 10 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 11 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 12 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 13 4XY 0.00002 0.00001 0.00003 -0.00010 0.00017 14 4XZ 0.00001 -0.00001 -0.00003 -0.00010 0.00014 15 4YZ 0.00002 0.00001 0.00001 0.00001 -0.00004 16 2 H 1S 0.00002 0.00000 0.00001 -0.00010 0.00014 17 2S 0.00004 -0.00003 -0.00016 -0.00016 0.00019 18 3 C 1S 0.00002 -0.00001 -0.00006 -0.00014 0.00016 19 2S 0.00006 -0.00005 -0.00013 -0.00024 0.00048 20 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 21 2PY 0.00002 0.00001 0.00002 0.00005 0.00004 22 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 23 3S -0.00070 0.00061 0.00131 -0.00004 -0.00143 24 3PX -0.00005 0.00004 0.00006 0.00006 -0.00033 25 3PY 0.00023 -0.00017 0.00025 -0.00031 0.00161 26 3PZ 0.00025 -0.00017 -0.00036 -0.00015 -0.00004 27 4XX 0.00007 -0.00003 -0.00011 -0.00013 0.00018 28 4YY 0.00006 -0.00001 -0.00006 -0.00013 0.00015 29 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 0.00011 30 4XY 0.00001 -0.00001 0.00002 -0.00006 0.00008 31 4XZ -0.00002 0.00000 0.00002 -0.00006 0.00005 32 4YZ -0.00001 0.00001 -0.00001 -0.00004 -0.00003 33 4 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 34 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 35 5 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 36 2S -0.00007 0.00005 -0.00013 -0.00024 -0.00048 37 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 38 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00004 39 2PZ 0.00001 -0.00003 -0.00001 0.00016 0.00016 40 3S 0.00075 -0.00054 0.00132 -0.00004 0.00142 41 3PX 0.00005 -0.00004 0.00006 0.00006 0.00032 42 3PY 0.00021 -0.00019 -0.00025 0.00030 0.00161 43 3PZ -0.00022 0.00020 -0.00036 -0.00015 0.00004 44 4XX -0.00004 0.00006 -0.00011 -0.00013 -0.00018 45 4YY -0.00002 0.00005 -0.00006 -0.00013 -0.00015 46 4ZZ -0.00002 0.00003 -0.00004 -0.00011 -0.00011 47 4XY 0.00002 -0.00001 -0.00002 0.00006 0.00008 48 4XZ 0.00000 -0.00002 0.00002 -0.00006 -0.00005 49 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 50 6 H 1S -0.00002 0.00003 -0.00003 0.00008 0.00000 51 2S 0.00002 -0.00003 -0.00023 -0.00002 0.00006 52 7 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 53 2S 0.00003 -0.00010 0.00017 -0.00048 -0.00101 54 2PX 0.00000 0.00007 0.00002 -0.00005 0.00003 55 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 56 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 57 3S -0.00040 0.00086 -0.00123 0.00200 0.00438 58 3PX -0.00005 -0.00026 -0.00029 0.00110 0.00155 59 3PY -0.00020 0.00031 -0.00060 0.00031 0.00116 60 3PZ -0.00005 -0.00034 -0.00042 -0.00013 0.00011 61 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 62 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 63 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 64 4XY 0.00000 -0.00002 -0.00004 0.00010 0.00017 65 4XZ -0.00001 0.00000 -0.00003 -0.00010 -0.00014 66 4YZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 67 8 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 68 2S -0.00004 0.00003 -0.00016 -0.00016 -0.00019 69 9 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 70 2S 0.00014 -0.00001 -0.00005 -0.00012 0.00011 71 2PX 0.00001 -0.00001 -0.00001 -0.00014 0.00013 72 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 73 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 74 3S -0.00099 0.00017 0.00014 0.00028 0.00032 75 3PX -0.00050 0.00011 0.00023 0.00037 -0.00039 76 3PY 0.00005 -0.00014 -0.00017 0.00004 -0.00019 77 3PZ -0.00012 0.00000 0.00008 -0.00035 0.00053 78 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 79 4YY 0.00003 0.00001 -0.00003 -0.00006 0.00005 80 4ZZ 0.00003 0.00000 -0.00001 -0.00003 0.00003 81 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 82 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00001 83 4YZ -0.00001 0.00000 -0.00001 0.00002 -0.00006 84 10 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 85 2S -0.00010 0.00003 0.00008 0.00039 -0.00042 86 11 H 1S 0.00007 -0.00001 -0.00002 -0.00005 0.00005 87 2S -0.00003 0.00001 0.00006 -0.00037 0.00027 88 12 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00004 89 2S -0.00004 0.00013 -0.00005 -0.00012 -0.00011 90 2PX -0.00001 0.00001 -0.00001 -0.00014 -0.00013 91 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 92 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 93 3S 0.00038 -0.00093 0.00014 0.00027 -0.00031 94 3PX 0.00022 -0.00047 0.00023 0.00036 0.00039 95 3PY 0.00015 -0.00002 0.00017 -0.00004 -0.00019 96 3PZ 0.00002 -0.00012 0.00008 -0.00035 -0.00053 97 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 98 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 99 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 100 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 101 4XZ 0.00001 -0.00003 0.00002 -0.00002 -0.00001 102 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 103 13 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 104 2S 0.00005 -0.00009 0.00008 0.00039 0.00043 105 14 H 1S -0.00002 0.00007 -0.00002 -0.00005 -0.00005 106 2S 0.00001 -0.00003 0.00006 -0.00037 -0.00027 107 15 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 108 2S 0.00017 0.00021 0.04856 -0.00063 0.00000 109 2PX -0.00011 -0.00014 -0.00075 -0.00005 0.00000 110 2PY 0.00031 -0.00025 0.00000 0.00000 0.00012 111 2PZ -0.00011 -0.00014 -0.00055 -0.00008 0.00000 112 3S -0.00171 -0.00213 -0.01419 0.00283 0.00001 113 3PX 0.00036 0.00045 0.00099 -0.00136 0.00000 114 3PY -0.00084 0.00068 0.00000 0.00000 0.00018 115 3PZ 0.00037 0.00046 0.00022 -0.00067 0.00000 116 4XX 0.00009 0.00011 -0.00869 0.00008 0.00000 117 4YY 0.00027 0.00034 -0.00878 -0.00001 0.00000 118 4ZZ 0.00007 0.00009 -0.00871 -0.00005 0.00000 119 4XY -0.00013 0.00011 0.00000 0.00000 0.00000 120 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 121 4YZ -0.00014 0.00011 0.00000 0.00000 0.00002 122 16 C 1S -0.00001 0.00000 -0.00015 0.70067 0.70385 123 2S 0.00004 0.00025 -0.00042 0.03463 0.03589 124 2PX -0.00007 0.00027 0.00001 0.00032 0.00027 125 2PY -0.00001 -0.00016 -0.00014 -0.00022 0.00013 126 2PZ -0.00005 0.00017 0.00000 0.00053 0.00063 127 3S 0.00037 -0.00206 0.00097 -0.00802 -0.02103 128 3PX 0.00058 -0.00106 0.00072 0.00015 -0.00040 129 3PY -0.00005 0.00073 0.00052 0.00079 -0.00507 130 3PZ 0.00046 -0.00068 0.00075 -0.00103 -0.00366 131 4XX -0.00005 0.00013 0.00007 -0.00632 -0.00607 132 4YY -0.00011 0.00008 -0.00004 -0.00636 -0.00574 133 4ZZ -0.00004 0.00005 -0.00006 -0.00632 -0.00602 134 4XY -0.00001 -0.00009 0.00004 -0.00007 0.00005 135 4XZ -0.00002 0.00007 0.00015 0.00017 0.00015 136 4YZ -0.00002 -0.00007 -0.00001 0.00011 0.00003 137 17 C 1S 0.00000 -0.00001 -0.00015 0.70349 -0.70103 138 2S 0.00024 0.00010 -0.00042 0.03477 -0.03575 139 2PX 0.00028 -0.00001 0.00001 0.00032 -0.00027 140 2PY 0.00015 0.00004 0.00014 0.00022 0.00013 141 2PZ 0.00017 -0.00001 0.00000 0.00053 -0.00063 142 3S -0.00210 -0.00009 0.00097 -0.00809 0.02099 143 3PX -0.00116 0.00033 0.00072 0.00015 0.00040 144 3PY -0.00073 -0.00011 -0.00052 -0.00077 -0.00507 145 3PZ -0.00077 0.00030 0.00075 -0.00104 0.00366 146 4XX 0.00014 -0.00002 0.00007 -0.00635 0.00604 147 4YY 0.00010 -0.00009 -0.00004 -0.00638 0.00571 148 4ZZ 0.00006 -0.00003 -0.00006 -0.00634 0.00599 149 4XY 0.00009 0.00003 -0.00004 0.00007 0.00005 150 4XZ 0.00008 -0.00001 0.00015 0.00017 -0.00015 151 4YZ 0.00006 0.00003 0.00001 -0.00011 0.00003 152 18 H 1S 0.00010 0.00013 -0.00019 -0.00008 0.00000 153 2S 0.00005 0.00006 0.00242 0.00011 0.00000 154 19 H 1S 0.00005 0.00011 0.00006 -0.00022 -0.00011 155 2S 0.00011 0.00010 0.00034 0.00161 0.00053 156 20 H 1S 0.00010 0.00007 0.00006 -0.00022 0.00011 157 2S 0.00008 0.00013 0.00034 0.00161 -0.00052 158 21 H 1S 0.00009 0.00012 -0.00007 -0.00013 0.00000 159 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 160 22 O 1S 0.98676 0.10859 -0.00008 -0.00004 0.00015 161 2S 0.02557 0.00287 -0.00008 0.00002 0.00046 162 2PX -0.00024 -0.00002 -0.00008 0.00008 -0.00005 163 2PY -0.00085 -0.00008 0.00000 -0.00003 -0.00004 164 2PZ -0.00009 0.00001 -0.00006 0.00007 -0.00001 165 3S 0.01296 0.00128 0.00171 0.00047 -0.00428 166 3PX -0.00039 0.00006 0.00059 -0.00046 0.00080 167 3PY -0.00037 -0.00014 0.00011 0.00059 0.00050 168 3PZ -0.00015 0.00000 0.00043 -0.00024 0.00001 169 4XX -0.00814 -0.00088 -0.00019 -0.00020 0.00042 170 4YY -0.00821 -0.00094 -0.00051 -0.00005 0.00042 171 4ZZ -0.00814 -0.00087 -0.00007 -0.00009 0.00036 172 4XY 0.00001 -0.00001 0.00017 -0.00009 0.00015 173 4XZ -0.00003 -0.00003 -0.00017 -0.00028 0.00034 174 4YZ 0.00002 0.00000 0.00018 -0.00005 0.00012 175 23 O 1S -0.10858 0.98676 -0.00008 -0.00004 -0.00015 176 2S -0.00276 0.02558 -0.00008 0.00002 -0.00046 177 2PX 0.00003 -0.00024 -0.00008 0.00008 0.00005 178 2PY -0.00011 0.00085 0.00000 0.00003 -0.00004 179 2PZ 0.00003 -0.00009 -0.00006 0.00007 0.00001 180 3S -0.00157 0.01293 0.00171 0.00046 0.00429 181 3PX 0.00014 -0.00036 0.00059 -0.00045 -0.00080 182 3PY 0.00006 0.00039 -0.00011 -0.00060 0.00050 183 3PZ 0.00003 -0.00014 0.00043 -0.00024 -0.00001 184 4XX 0.00091 -0.00814 -0.00019 -0.00019 -0.00042 185 4YY 0.00087 -0.00822 -0.00051 -0.00004 -0.00042 186 4ZZ 0.00092 -0.00813 -0.00007 -0.00008 -0.00036 187 4XY 0.00001 -0.00001 -0.00017 0.00008 0.00015 188 4XZ -0.00002 -0.00004 -0.00017 -0.00028 -0.00034 189 4YZ 0.00001 -0.00001 -0.00018 0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.28775 0.86861 -0.33227 0.19663 -0.01169 2 2S 0.01381 0.04506 -0.01688 0.01059 -0.00077 3 2PX 0.00006 0.00013 0.00005 0.00009 -0.00002 4 2PY 0.00014 -0.00055 0.00015 -0.00021 0.00007 5 2PZ 0.00005 -0.00023 0.00011 -0.00002 -0.00022 6 3S -0.00052 -0.02471 0.00871 -0.01134 0.00271 7 3PX -0.00061 -0.00096 -0.00100 0.00132 0.00056 8 3PY -0.00198 0.00649 -0.00114 0.00372 -0.00061 9 3PZ -0.00004 -0.00086 -0.00118 0.00096 0.00142 10 4XX -0.00288 -0.00769 0.00285 -0.00147 0.00003 11 4YY -0.00269 -0.00734 0.00286 -0.00147 0.00010 12 4ZZ -0.00279 -0.00747 0.00279 -0.00149 -0.00010 13 4XY 0.00000 0.00005 -0.00005 0.00005 0.00001 14 4XZ 0.00010 0.00003 -0.00014 0.00009 -0.00004 15 4YZ 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184 185 V V V V V Eigenvalues -- 4.15135 4.24721 4.28716 4.38996 4.42125 1 1 C 1S -0.13148 0.06525 -0.01392 -0.03836 -0.20328 2 2S 0.80300 -0.29507 -0.04763 0.11654 0.64856 3 2PX -0.03249 0.05436 -0.02682 0.02693 -0.02770 4 2PY -0.02987 -0.03543 -0.02010 -0.02068 0.06148 5 2PZ 0.03101 0.12014 -0.00126 0.06041 0.08308 6 3S 0.31676 -0.47167 0.05180 0.06837 1.50839 7 3PX -0.01451 -0.20132 0.22706 -0.00154 0.00070 8 3PY -0.02391 0.04191 -0.04088 0.02196 -0.68886 9 3PZ -0.01883 -0.16868 0.15768 -0.21289 0.08921 10 4XX -0.44671 0.17072 0.03414 -0.08710 -0.65624 11 4YY -0.53402 0.26282 -0.03582 -0.13800 -0.62981 12 4ZZ -0.42914 0.31005 0.03230 -0.02900 -0.55097 13 4XY 0.03663 -0.04859 -0.01394 -0.03271 0.01162 14 4XZ 0.06513 0.00888 0.03520 -0.01355 0.11693 15 4YZ 0.01192 -0.10422 -0.00441 -0.03501 -0.03328 16 2 H 1S 0.07884 -0.02301 0.01030 0.01707 0.07377 17 2S -0.11876 0.09249 -0.01267 -0.04178 0.05273 18 3 C 1S -0.14953 -0.22542 -0.06665 -0.21710 -0.21495 19 2S 1.05675 1.24611 0.41136 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0.01664 122 16 C 1S 1.99235 123 2S 0.70387 124 2PX 0.59064 125 2PY 0.75216 126 2PZ 0.65200 127 3S 0.49977 128 3PX 0.22993 129 3PY 0.17301 130 3PZ 0.28463 131 4XX -0.00429 132 4YY 0.00769 133 4ZZ -0.00639 134 4XY 0.01188 135 4XZ 0.01191 136 4YZ 0.01306 137 17 C 1S 1.99235 138 2S 0.70389 139 2PX 0.59063 140 2PY 0.75207 141 2PZ 0.65205 142 3S 0.49974 143 3PX 0.22998 144 3PY 0.17292 145 3PZ 0.28462 146 4XX -0.00429 147 4YY 0.00768 148 4ZZ -0.00638 149 4XY 0.01189 150 4XZ 0.01191 151 4YZ 0.01306 152 18 H 1S 0.53920 153 2S 0.31088 154 19 H 1S 0.53159 155 2S 0.30282 156 20 H 1S 0.53158 157 2S 0.30282 158 21 H 1S 0.53879 159 2S 0.31008 160 22 O 1S 1.99239 161 2S 0.89949 162 2PX 0.91390 163 2PY 0.95088 164 2PZ 1.03250 165 3S 1.02313 166 3PX 0.50563 167 3PY 0.56741 168 3PZ 0.59986 169 4XX 0.00218 170 4YY -0.00149 171 4ZZ -0.00786 172 4XY 0.00778 173 4XZ 0.00380 174 4YZ 0.00596 175 23 O 1S 1.99239 176 2S 0.89948 177 2PX 0.91392 178 2PY 0.95078 179 2PZ 1.03260 180 3S 1.02313 181 3PX 0.50563 182 3PY 0.56733 183 3PZ 0.59995 184 4XX 0.00218 185 4YY -0.00148 186 4ZZ -0.00787 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034146 0.361986 0.528059 -0.050518 -0.040477 0.005937 2 H 0.361986 0.607361 -0.036895 -0.007365 0.006846 -0.000140 3 C 0.528059 -0.036895 4.882479 0.368945 0.551334 -0.050673 4 H -0.050518 -0.007365 0.368945 0.612719 -0.050673 -0.007234 5 C -0.040477 0.006846 0.551334 -0.050673 4.882700 0.368953 6 H 0.005937 -0.000140 -0.050673 -0.007234 0.368953 0.612716 7 C -0.023546 0.000278 -0.040468 0.005937 0.528019 -0.050518 8 H 0.000278 -0.000004 0.006848 -0.000140 -0.036895 -0.007365 9 C 0.365929 -0.051181 -0.024934 0.005177 -0.029311 -0.000131 10 H -0.033032 -0.000898 -0.006285 -0.000024 0.002364 0.000005 11 H -0.039170 -0.001363 0.004047 -0.000175 0.000772 0.000015 12 C -0.038507 0.005493 -0.029297 -0.000132 -0.024936 0.005176 13 H 0.002070 -0.000119 0.002367 0.000005 -0.006291 -0.000024 14 H 0.002022 -0.000179 0.000770 0.000015 0.004050 -0.000175 15 C 0.000365 -0.000118 -0.000111 -0.000234 -0.000106 -0.000236 16 C -0.012632 0.001634 -0.036047 0.000524 -0.021718 0.000657 17 C 0.159011 -0.014456 -0.021675 0.000657 -0.036097 0.000523 18 H -0.000134 0.000001 0.000461 -0.000005 0.000462 -0.000005 19 H 0.002266 -0.000062 0.001384 0.000013 0.000172 -0.000176 20 H -0.034821 -0.000540 0.000164 -0.000176 0.001388 0.000013 21 H 0.001401 -0.000006 -0.000765 0.001126 -0.000763 0.001129 22 O -0.032936 0.001662 0.003096 0.000094 0.002960 -0.000046 23 O -0.000164 -0.000020 0.002949 -0.000045 0.003096 0.000095 7 8 9 10 11 12 1 C -0.023546 0.000278 0.365929 -0.033032 -0.039170 -0.038507 2 H 0.000278 -0.000004 -0.051181 -0.000898 -0.001363 0.005493 3 C -0.040468 0.006848 -0.024934 -0.006285 0.004047 -0.029297 4 H 0.005937 -0.000140 0.005177 -0.000024 -0.000175 -0.000132 5 C 0.528019 -0.036895 -0.029311 0.002364 0.000772 -0.024936 6 H -0.050518 -0.007365 -0.000131 0.000005 0.000015 0.005176 7 C 5.034165 0.361978 -0.038495 0.002076 0.002017 0.365880 8 H 0.361978 0.607345 0.005494 -0.000119 -0.000179 -0.051167 9 C -0.038495 0.005494 5.086021 0.363293 0.359013 0.334344 10 H 0.002076 -0.000119 0.363293 0.608944 -0.042689 -0.035440 11 H 0.002017 -0.000179 0.359013 -0.042689 0.627297 -0.030678 12 C 0.365880 -0.051167 0.334344 -0.035440 -0.030678 5.086092 13 H -0.033027 -0.000898 -0.035437 -0.011028 0.004906 0.363281 14 H -0.039154 -0.001366 -0.030682 0.004904 -0.012258 0.359022 15 C 0.000364 -0.000118 -0.000034 0.000001 -0.000011 -0.000034 16 C 0.159067 -0.014498 -0.012970 0.000493 0.000641 -0.025164 17 C -0.012646 0.001639 -0.025109 0.002908 -0.006433 -0.012984 18 H -0.000134 0.000001 0.000005 0.000000 0.000000 0.000005 19 H -0.034828 -0.000548 0.000140 0.000025 -0.000587 -0.002546 20 H 0.002269 -0.000062 -0.002553 -0.000343 0.008632 0.000143 21 H 0.001404 -0.000006 -0.000039 0.000002 -0.000003 -0.000039 22 O -0.000169 -0.000020 0.000863 -0.000042 0.000187 0.000257 23 O -0.032980 0.001672 0.000256 -0.000001 -0.000005 0.000867 13 14 15 16 17 18 1 C 0.002070 0.002022 0.000365 -0.012632 0.159011 -0.000134 2 H -0.000119 -0.000179 -0.000118 0.001634 -0.014456 0.000001 3 C 0.002367 0.000770 -0.000111 -0.036047 -0.021675 0.000461 4 H 0.000005 0.000015 -0.000234 0.000524 0.000657 -0.000005 5 C -0.006291 0.004050 -0.000106 -0.021718 -0.036097 0.000462 6 H -0.000024 -0.000175 -0.000236 0.000657 0.000523 -0.000005 7 C -0.033027 -0.039154 0.000364 0.159067 -0.012646 -0.000134 8 H -0.000898 -0.001366 -0.000118 -0.014498 0.001639 0.000001 9 C -0.035437 -0.030682 -0.000034 -0.012970 -0.025109 0.000005 10 H -0.011028 0.004904 0.000001 0.000493 0.002908 0.000000 11 H 0.004906 -0.012258 -0.000011 0.000641 -0.006433 0.000000 12 C 0.363281 0.359022 -0.000034 -0.025164 -0.012984 0.000005 13 H 0.608938 -0.042679 0.000001 0.002911 0.000493 0.000000 14 H -0.042679 0.627258 -0.000011 -0.006426 0.000640 0.000000 15 C 0.000001 -0.000011 4.669268 -0.053343 -0.053337 0.355659 16 C 0.002911 -0.006426 -0.053343 4.932076 0.471524 0.004160 17 C 0.000493 0.000640 -0.053337 0.471524 4.931933 0.004157 18 H 0.000000 0.000000 0.355659 0.004160 0.004157 0.620083 19 H -0.000343 0.008627 0.005551 0.367983 -0.040666 0.000066 20 H 0.000025 -0.000586 0.005552 -0.040675 0.367980 0.000066 21 H 0.000002 -0.000003 0.361532 0.003747 0.003752 -0.059679 22 O -0.000001 -0.000005 0.250629 -0.036305 0.226608 -0.037543 23 O -0.000042 0.000187 0.250644 0.226589 -0.036308 -0.037544 19 20 21 22 23 1 C 0.002266 -0.034821 0.001401 -0.032936 -0.000164 2 H -0.000062 -0.000540 -0.000006 0.001662 -0.000020 3 C 0.001384 0.000164 -0.000765 0.003096 0.002949 4 H 0.000013 -0.000176 0.001126 0.000094 -0.000045 5 C 0.000172 0.001388 -0.000763 0.002960 0.003096 6 H -0.000176 0.000013 0.001129 -0.000046 0.000095 7 C -0.034828 0.002269 0.001404 -0.000169 -0.032980 8 H -0.000548 -0.000062 -0.000006 -0.000020 0.001672 9 C 0.000140 -0.002553 -0.000039 0.000863 0.000256 10 H 0.000025 -0.000343 0.000002 -0.000042 -0.000001 11 H -0.000587 0.008632 -0.000003 0.000187 -0.000005 12 C -0.002546 0.000143 -0.000039 0.000257 0.000867 13 H -0.000343 0.000025 0.000002 -0.000001 -0.000042 14 H 0.008627 -0.000586 -0.000003 -0.000005 0.000187 15 C 0.005551 0.005552 0.361532 0.250629 0.250644 16 C 0.367983 -0.040675 0.003747 -0.036305 0.226589 17 C -0.040666 0.367980 0.003752 0.226608 -0.036308 18 H 0.000066 0.000066 -0.059679 -0.037543 -0.037544 19 H 0.562656 -0.001617 -0.000345 0.002058 -0.034811 20 H -0.001617 0.562639 -0.000344 -0.034803 0.002058 21 H -0.000345 -0.000344 0.626079 -0.044657 -0.044659 22 O 0.002058 -0.034803 -0.044657 8.234540 -0.040870 23 O -0.034811 0.002058 -0.044659 -0.040870 8.234614 Mulliken charges: 1 1 C -0.157535 2 H 0.128084 3 C -0.105755 4 H 0.121509 5 C -0.105848 6 H 0.121502 7 C -0.157492 8 H 0.128129 9 C -0.269660 10 H 0.144886 11 H 0.126024 12 C -0.269637 13 H 0.144889 14 H 0.126028 15 C 0.208126 16 C 0.087773 17 C 0.087885 18 H 0.149916 19 H 0.165586 20 H 0.165594 21 H 0.151133 22 O -0.495558 23 O -0.495577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029452 3 C 0.015754 5 C 0.015653 7 C -0.029363 9 C 0.001250 12 C 0.001280 15 C 0.509174 16 C 0.253359 17 C 0.253478 22 O -0.495558 23 O -0.495577 APT charges: 1 1 C -0.482391 2 H 0.466718 3 C -0.497311 4 H 0.489265 5 C -0.497474 6 H 0.489195 7 C -0.482143 8 H 0.466446 9 C -0.945846 10 H 0.558221 11 H 0.407671 12 C -0.945884 13 H 0.558124 14 H 0.407796 15 C -0.524151 16 C -0.353718 17 C -0.353859 18 H 0.634384 19 H 0.483260 20 H 0.483200 21 H 0.304449 22 O -0.332931 23 O -0.333023 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015673 3 C -0.008046 5 C -0.008279 7 C -0.015697 9 C 0.020046 12 C 0.020036 15 C 0.414682 16 C 0.129542 17 C 0.129341 22 O -0.332931 23 O -0.333023 Electronic spatial extent (au): = 1410.9594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4379 Y= -0.0003 Z= -0.6645 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6246 YY= -66.2821 ZZ= -62.7798 XY= 0.0008 XZ= 3.8737 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0624 YY= -1.7200 ZZ= 1.7824 XY= 0.0008 XZ= 3.8737 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3742 YYY= -0.0013 ZZZ= -3.1486 XYY= -4.3892 XXY= 0.0068 XXZ= 2.3019 XZZ= 9.8009 YZZ= 0.0029 YYZ= -2.9588 XYZ= 0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7450 YYYY= -455.1840 ZZZZ= -374.2230 XXXY= 0.0214 XXXZ= 9.5934 YYYX= -0.0156 YYYZ= 0.0092 ZZZX= 10.5887 ZZZY= 0.0004 XXYY= -266.3884 XXZZ= -239.6025 YYZZ= -133.3047 XXYZ= 0.0011 YYXZ= 2.6209 ZZXY= -0.0005 N-N= 6.585912252648D+02 E-N=-2.482251307023D+03 KE= 4.957887891863D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163918 29.027135 2 O -19.163901 29.027144 3 O -10.286463 15.889739 4 O -10.242685 15.882575 5 O -10.242150 15.893708 6 O -10.187134 15.883187 7 O -10.187126 15.887828 8 O -10.186833 15.885216 9 O -10.186668 15.891339 10 O -10.168968 15.876892 11 O -10.168459 15.886270 12 O -1.082300 2.281211 13 O -0.993392 2.765554 14 O -0.837175 1.387765 15 O -0.757756 1.701585 16 O -0.738130 1.479149 17 O -0.733930 1.508606 18 O -0.638591 1.878884 19 O -0.608257 1.657940 20 O -0.605050 1.474764 21 O -0.588932 1.404276 22 O -0.528060 1.220453 23 O -0.500988 1.094771 24 O -0.491876 1.131407 25 O -0.473663 1.379786 26 O -0.455839 1.073725 27 O -0.443120 1.579173 28 O -0.425374 1.499364 29 O -0.410450 1.463017 30 O -0.399133 1.225062 31 O -0.392703 1.412244 32 O -0.383715 1.619580 33 O -0.360428 1.477990 34 O -0.355790 1.406840 35 O -0.342295 2.176139 36 O -0.331820 1.831946 37 O -0.323122 1.599232 38 O -0.319418 1.390235 39 O -0.273369 1.543059 40 O -0.198832 1.476921 41 O -0.186857 1.722685 42 V 0.005895 1.530552 43 V 0.019105 1.559357 44 V 0.078064 0.905485 45 V 0.101105 1.301601 46 V 0.106969 1.766093 47 V 0.113308 0.959982 48 V 0.129697 1.412804 49 V 0.136525 1.020818 50 V 0.141411 1.650495 51 V 0.145591 1.327078 52 V 0.165784 1.506762 53 V 0.171150 1.265833 54 V 0.177459 2.082027 55 V 0.186042 1.325663 56 V 0.193996 1.257388 57 V 0.201042 1.189959 58 V 0.204913 1.857339 59 V 0.242651 1.294902 60 V 0.243554 1.344195 61 V 0.246195 1.479884 62 V 0.309008 1.659744 63 V 0.313274 1.479162 64 V 0.327745 1.969735 65 V 0.360813 2.360861 66 V 0.434743 1.985553 67 V 0.467530 1.773580 68 V 0.477494 1.914291 69 V 0.497645 1.773047 70 V 0.506202 2.037135 71 V 0.524937 2.185371 72 V 0.535782 2.539143 73 V 0.537507 1.838548 74 V 0.567310 1.920654 75 V 0.568559 2.043364 76 V 0.577407 1.970428 77 V 0.583375 2.334139 78 V 0.604434 2.045914 79 V 0.641452 2.022050 80 V 0.652259 2.614358 81 V 0.659454 2.489759 82 V 0.688226 2.482753 83 V 0.702202 2.264461 84 V 0.726605 2.406882 85 V 0.744873 2.523136 86 V 0.774354 2.631374 87 V 0.775897 2.353619 88 V 0.801057 2.693010 89 V 0.816249 2.476590 90 V 0.837220 2.554347 91 V 0.837931 2.585378 92 V 0.848570 2.554952 93 V 0.848784 2.770417 94 V 0.863253 2.746026 95 V 0.864885 2.527310 96 V 0.880499 2.371835 97 V 0.884239 2.798105 98 V 0.892372 2.699385 99 V 0.893269 2.451989 100 V 0.907797 2.747415 101 V 0.938226 2.572367 102 V 0.944826 2.524317 103 V 0.954404 2.755054 104 V 0.962570 2.530378 105 V 0.982515 2.441278 106 V 1.029845 2.690019 107 V 1.064507 2.450803 108 V 1.086232 2.994251 109 V 1.122027 2.877275 110 V 1.144923 2.503169 111 V 1.147210 2.553820 112 V 1.196582 2.585833 113 V 1.224610 2.451626 114 V 1.231716 2.877402 115 V 1.245488 2.477829 116 V 1.297399 2.511344 117 V 1.344864 2.607327 118 V 1.374639 3.124150 119 V 1.431235 2.578106 120 V 1.440077 2.656672 121 V 1.463640 2.576126 122 V 1.476251 2.705278 123 V 1.480411 2.654424 124 V 1.543875 2.793757 125 V 1.580700 2.915727 126 V 1.633066 2.802545 127 V 1.652823 2.866677 128 V 1.657306 2.802411 129 V 1.710505 2.860723 130 V 1.726728 2.975187 131 V 1.756283 2.871140 132 V 1.763793 3.101095 133 V 1.787065 3.000062 134 V 1.854192 3.079527 135 V 1.867202 3.244102 136 V 1.890486 3.359359 137 V 1.904214 3.244747 138 V 1.937013 3.850662 139 V 1.971068 3.351331 140 V 1.985166 3.389990 141 V 1.994280 3.626830 142 V 2.016979 3.348368 143 V 2.027790 3.710610 144 V 2.029049 3.573624 145 V 2.070527 3.515251 146 V 2.094910 3.415748 147 V 2.120251 3.509943 148 V 2.152092 3.660153 149 V 2.172306 3.668479 150 V 2.198724 3.524849 151 V 2.241610 3.550178 152 V 2.248863 3.642927 153 V 2.288141 3.666846 154 V 2.297451 3.636174 155 V 2.319297 3.622331 156 V 2.328055 3.671434 157 V 2.367145 3.733086 158 V 2.406995 3.698362 159 V 2.410567 3.830621 160 V 2.447946 3.862827 161 V 2.458504 3.838498 162 V 2.462174 3.861053 163 V 2.515000 3.921335 164 V 2.548369 4.010314 165 V 2.594689 4.321061 166 V 2.632913 4.380433 167 V 2.658527 4.255632 168 V 2.685505 4.264835 169 V 2.695435 4.394455 170 V 2.700854 4.328653 171 V 2.735162 4.248731 172 V 2.755499 4.280670 173 V 2.839743 4.447291 174 V 2.853334 4.627071 175 V 2.869583 4.634592 176 V 2.939322 4.756075 177 V 3.125312 4.954636 178 V 3.133022 4.821188 179 V 4.015973 10.859609 180 V 4.118470 10.602811 181 V 4.151350 10.153164 182 V 4.247210 10.260390 183 V 4.287156 10.374961 184 V 4.389964 10.568888 185 V 4.421250 10.507399 186 V 4.464716 10.424597 187 V 4.521874 10.546675 188 V 4.645663 10.712692 189 V 4.892614 11.636152 Total kinetic energy from orbitals= 4.957887891863D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.813 -0.026 173.603 -16.428 -0.007 165.694 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 0.010990507 -0.001661140 -0.018212849 2 1 -0.001621671 0.000139632 0.003590364 3 6 -0.004975994 -0.015226967 0.013679978 4 1 0.001477572 0.000389752 -0.000143882 5 6 -0.004984830 0.015233257 0.013675347 6 1 0.001481349 -0.000389220 -0.000141298 7 6 0.011019945 0.001630316 -0.018251709 8 1 -0.001656337 -0.000150464 0.003615334 9 6 -0.014035141 0.008916510 -0.000114128 10 1 0.005672088 -0.002516446 -0.003747150 11 1 0.000760823 0.000230270 0.004954428 12 6 -0.014049328 -0.008928106 -0.000091626 13 1 0.005671968 0.002516788 -0.003753488 14 1 0.000766124 -0.000220891 0.004954173 15 6 -0.022880938 -0.000013083 -0.021295724 16 6 0.004285796 -0.014537958 0.020489677 17 6 0.004311384 0.014604645 0.020443273 18 1 0.000564548 0.000002953 0.007631431 19 1 0.000356615 0.003909012 -0.011760102 20 1 0.000375221 -0.003926142 -0.011755450 21 1 0.008497828 0.000000428 -0.002826977 22 8 0.003971952 -0.018079330 -0.000465811 23 8 0.004000518 0.018076186 -0.000473811 ------------------------------------------------------------------- Cartesian Forces: Max 0.022880938 RMS 0.009289088 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015488896 RMS 0.003589202 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 --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02371 0.02528 0.02905 0.03344 0.03485 Eigenvalues --- 0.03606 0.04080 0.04375 0.04644 0.05189 Eigenvalues --- 0.05194 0.05537 0.07204 0.07278 0.07504 Eigenvalues --- 0.07651 0.07882 0.08526 0.09268 0.09515 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11897 0.12700 0.14578 0.18652 0.19120 Eigenvalues --- 0.23560 0.25505 0.25894 0.26150 0.28653 Eigenvalues --- 0.29815 0.29993 0.30413 0.31514 0.31909 Eigenvalues --- 0.32174 0.32741 0.33970 0.35269 0.35271 Eigenvalues --- 0.35974 0.36063 0.37417 0.38791 0.39129 Eigenvalues --- 0.41544 0.41723 0.43883 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D79 1 -0.55189 -0.55187 -0.18634 0.18630 -0.14235 D82 R21 D30 D4 D33 1 0.14233 0.13197 -0.12187 0.12184 -0.12041 RFO step: Lambda0=4.205586094D-03 Lambda=-1.19626997D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.03930875 RMS(Int)= 0.00049666 Iteration 2 RMS(Cart)= 0.00048871 RMS(Int)= 0.00016069 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05837 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R2 2.62359 0.01188 0.00000 -0.00453 -0.00467 2.61892 R3 2.85369 0.00360 0.00000 0.00563 0.00559 2.85928 R4 4.04881 0.00084 0.00000 0.18350 0.18362 4.23243 R5 2.05228 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.66063 -0.01155 0.00000 0.00281 0.00252 2.66315 R7 2.05226 0.00072 0.00000 0.00193 0.00193 2.05419 R8 2.62361 0.01189 0.00000 -0.00453 -0.00467 2.61895 R9 2.05835 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R10 2.85367 0.00361 0.00000 0.00565 0.00561 2.85928 R11 4.04761 0.00085 0.00000 0.18363 0.18375 4.23136 R12 2.10003 -0.00712 0.00000 -0.01746 -0.01746 2.08257 R13 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R14 2.91499 0.00339 0.00000 0.01881 0.01869 2.93368 R15 2.10004 -0.00712 0.00000 -0.01747 -0.01747 2.08257 R16 2.08945 -0.00451 0.00000 -0.01017 -0.01017 2.07928 R17 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R18 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R19 2.74592 -0.01548 0.00000 -0.04372 -0.04352 2.70240 R20 2.74590 -0.01549 0.00000 -0.04374 -0.04354 2.70236 R21 2.64448 0.00242 0.00000 -0.02302 -0.02286 2.62162 R22 2.02814 0.00529 0.00000 0.00887 0.00887 2.03700 R23 2.66725 -0.00892 0.00000 -0.03074 -0.03083 2.63642 R24 2.02815 0.00528 0.00000 0.00884 0.00884 2.03700 R25 2.66724 -0.00894 0.00000 -0.03080 -0.03089 2.63636 A1 2.09649 -0.00076 0.00000 -0.00752 -0.00766 2.08883 A2 2.01593 -0.00078 0.00000 0.00433 0.00431 2.02025 A3 1.71288 0.00000 0.00000 0.00290 0.00308 1.71596 A4 2.09459 0.00006 0.00000 0.00583 0.00598 2.10057 A5 1.70201 0.00253 0.00000 0.00327 0.00328 1.70530 A6 1.66211 0.00102 0.00000 -0.01262 -0.01279 1.64933 A7 2.10990 -0.00012 0.00000 -0.00752 -0.00760 2.10230 A8 2.06029 -0.00029 0.00000 0.00496 0.00480 2.06509 A9 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A10 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09470 A11 2.06023 -0.00030 0.00000 0.00495 0.00480 2.06503 A12 2.10992 -0.00011 0.00000 -0.00751 -0.00759 2.10233 A13 2.09653 -0.00076 0.00000 -0.00753 -0.00768 2.08885 A14 2.09450 0.00006 0.00000 0.00582 0.00597 2.10047 A15 1.70243 0.00252 0.00000 0.00319 0.00321 1.70563 A16 2.01604 -0.00078 0.00000 0.00429 0.00427 2.02031 A17 1.71204 0.00003 0.00000 0.00317 0.00336 1.71540 A18 1.66239 0.00101 0.00000 -0.01266 -0.01282 1.64957 A19 1.87875 0.00169 0.00000 0.00320 0.00325 1.88201 A20 1.93892 -0.00149 0.00000 -0.00834 -0.00827 1.93065 A21 1.96892 -0.00151 0.00000 -0.00033 -0.00053 1.96839 A22 1.83854 -0.00054 0.00000 -0.00058 -0.00061 1.83793 A23 1.90606 0.00023 0.00000 -0.00330 -0.00316 1.90289 A24 1.92712 0.00171 0.00000 0.00919 0.00918 1.93629 A25 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A26 1.87871 0.00169 0.00000 0.00320 0.00326 1.88197 A27 1.93897 -0.00148 0.00000 -0.00836 -0.00829 1.93068 A28 1.90606 0.00023 0.00000 -0.00330 -0.00316 1.90290 A29 1.92713 0.00171 0.00000 0.00917 0.00916 1.93629 A30 1.83855 -0.00054 0.00000 -0.00056 -0.00059 1.83795 A31 2.03080 -0.00764 0.00000 -0.07385 -0.07377 1.95703 A32 1.88611 0.00076 0.00000 0.01881 0.01841 1.90453 A33 1.88611 0.00076 0.00000 0.01881 0.01842 1.90453 A34 1.89740 0.00171 0.00000 0.01535 0.01504 1.91244 A35 1.89743 0.00171 0.00000 0.01536 0.01505 1.91248 A36 1.85874 0.00363 0.00000 0.01216 0.01207 1.87080 A37 1.88248 -0.00060 0.00000 -0.00877 -0.00856 1.87392 A38 1.53342 0.00225 0.00000 0.00128 0.00044 1.53386 A39 1.77882 0.00557 0.00000 0.01674 0.01665 1.79548 A40 2.29943 -0.00319 0.00000 -0.03814 -0.03823 2.26120 A41 1.90619 -0.00306 0.00000 -0.00137 -0.00145 1.90474 A42 1.94734 0.00302 0.00000 0.03836 0.03848 1.98582 A43 1.88255 -0.00062 0.00000 -0.00889 -0.00868 1.87387 A44 1.53284 0.00226 0.00000 0.00141 0.00057 1.53341 A45 1.77897 0.00557 0.00000 0.01672 0.01663 1.79560 A46 2.29959 -0.00319 0.00000 -0.03817 -0.03825 2.26134 A47 1.90619 -0.00305 0.00000 -0.00134 -0.00142 1.90477 A48 1.94742 0.00302 0.00000 0.03835 0.03847 1.98589 A49 1.86978 0.00120 0.00000 -0.00281 -0.00282 1.86696 A50 1.86977 0.00119 0.00000 -0.00282 -0.00282 1.86695 D1 -0.00079 -0.00213 0.00000 -0.03795 -0.03795 -0.03873 D2 -2.95109 -0.00060 0.00000 -0.00998 -0.00993 -2.96102 D3 -2.71479 0.00202 0.00000 -0.04603 -0.04604 -2.76083 D4 0.61810 0.00355 0.00000 -0.01806 -0.01803 0.60007 D5 1.81413 -0.00075 0.00000 -0.03455 -0.03439 1.77974 D6 -1.13618 0.00078 0.00000 -0.00658 -0.00638 -1.14255 D7 -1.21680 0.00146 0.00000 0.01176 0.01173 -1.20507 D8 0.78770 0.00099 0.00000 0.00848 0.00848 0.79618 D9 2.96235 0.00096 0.00000 0.01392 0.01380 2.97615 D10 1.51609 -0.00251 0.00000 0.01665 0.01666 1.53276 D11 -2.76259 -0.00298 0.00000 0.01338 0.01342 -2.74918 D12 -0.58795 -0.00301 0.00000 0.01882 0.01874 -0.56921 D13 -2.99022 0.00109 0.00000 0.01406 0.01394 -2.97628 D14 -0.98572 0.00063 0.00000 0.01078 0.01070 -0.97502 D15 1.18893 0.00059 0.00000 0.01622 0.01602 1.20495 D16 3.12924 -0.00079 0.00000 -0.01009 -0.01008 3.11916 D17 -0.82448 -0.00347 0.00000 -0.05302 -0.05306 -0.87754 D18 1.12333 0.00034 0.00000 -0.01277 -0.01263 1.11070 D19 0.99961 -0.00063 0.00000 -0.00381 -0.00370 0.99591 D20 -2.95410 -0.00331 0.00000 -0.04674 -0.04668 -3.00079 D21 -1.00629 0.00049 0.00000 -0.00649 -0.00626 -1.01255 D22 -1.11652 -0.00138 0.00000 -0.00775 -0.00776 -1.12428 D23 1.21295 -0.00406 0.00000 -0.05068 -0.05074 1.16221 D24 -3.12242 -0.00026 0.00000 -0.01044 -0.01031 -3.13274 D25 2.95173 -0.00155 0.00000 -0.02839 -0.02851 2.92321 D26 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D27 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D28 -2.95175 0.00155 0.00000 0.02835 0.02848 -2.92328 D29 2.95065 0.00061 0.00000 0.01019 0.01015 2.96080 D30 -0.61836 -0.00355 0.00000 0.01809 0.01805 -0.60031 D31 1.13647 -0.00080 0.00000 0.00652 0.00631 1.14278 D32 0.00042 0.00214 0.00000 0.03816 0.03815 0.03858 D33 2.71459 -0.00202 0.00000 0.04605 0.04606 2.76066 D34 -1.81376 0.00073 0.00000 0.03448 0.03432 -1.77944 D35 0.58863 0.00301 0.00000 -0.01879 -0.01871 0.56993 D36 -1.51536 0.00251 0.00000 -0.01664 -0.01665 -1.53201 D37 2.76332 0.00298 0.00000 -0.01338 -0.01342 2.74990 D38 -2.96150 -0.00097 0.00000 -0.01406 -0.01395 -2.97545 D39 1.21769 -0.00147 0.00000 -0.01192 -0.01189 1.20580 D40 -0.78682 -0.00101 0.00000 -0.00866 -0.00865 -0.79547 D41 -1.18887 -0.00058 0.00000 -0.01608 -0.01588 -1.20475 D42 2.99032 -0.00108 0.00000 -0.01394 -0.01382 2.97650 D43 0.98581 -0.00061 0.00000 -0.01067 -0.01059 0.97523 D44 -0.99910 0.00063 0.00000 0.00380 0.00369 -0.99541 D45 2.95457 0.00331 0.00000 0.04674 0.04668 3.00125 D46 1.00672 -0.00050 0.00000 0.00650 0.00627 1.01299 D47 -3.12867 0.00079 0.00000 0.01005 0.01004 -3.11863 D48 0.82500 0.00347 0.00000 0.05299 0.05303 0.87803 D49 -1.12285 -0.00034 0.00000 0.01275 0.01261 -1.11023 D50 1.11707 0.00138 0.00000 0.00771 0.00772 1.12479 D51 -1.21245 0.00406 0.00000 0.05064 0.05071 -1.16174 D52 3.12289 0.00025 0.00000 0.01041 0.01029 3.13318 D53 -0.00042 0.00000 0.00000 -0.00002 -0.00002 -0.00044 D54 2.08786 0.00132 0.00000 0.00156 0.00160 2.08946 D55 -2.18156 0.00176 0.00000 0.00413 0.00420 -2.17735 D56 -2.08876 -0.00132 0.00000 -0.00159 -0.00163 -2.09039 D57 -0.00049 0.00000 0.00000 -0.00001 -0.00001 -0.00049 D58 2.01328 0.00044 0.00000 0.00257 0.00260 2.01588 D59 2.18067 -0.00176 0.00000 -0.00415 -0.00422 2.17645 D60 -2.01424 -0.00044 0.00000 -0.00257 -0.00260 -2.01684 D61 -0.00047 0.00000 0.00000 0.00001 0.00001 -0.00047 D62 2.17550 0.00393 0.00000 0.01704 0.01731 2.19281 D63 -1.88898 -0.00396 0.00000 -0.05228 -0.05250 -1.94148 D64 0.15265 0.00083 0.00000 -0.02010 -0.02011 0.13254 D65 -2.17558 -0.00393 0.00000 -0.01706 -0.01733 -2.19291 D66 1.88888 0.00396 0.00000 0.05225 0.05247 1.94135 D67 -0.15273 -0.00084 0.00000 0.02007 0.02008 -0.13265 D68 -0.00033 0.00000 0.00000 0.00002 0.00002 -0.00031 D69 -1.80757 -0.00091 0.00000 0.02770 0.02737 -1.78020 D70 1.91981 0.00472 0.00000 0.01442 0.01436 1.93417 D71 1.80761 0.00091 0.00000 -0.02774 -0.02741 1.78019 D72 0.00037 0.00000 0.00000 -0.00006 -0.00006 0.00030 D73 -2.55545 0.00563 0.00000 -0.01334 -0.01307 -2.56851 D74 -1.92027 -0.00473 0.00000 -0.01445 -0.01440 -1.93466 D75 2.55568 -0.00564 0.00000 0.01323 0.01295 2.56863 D76 -0.00013 -0.00001 0.00000 -0.00005 -0.00005 -0.00018 D77 -1.89168 -0.00060 0.00000 -0.01097 -0.01105 -1.90273 D78 0.09663 0.00019 0.00000 -0.01343 -0.01334 0.08329 D79 2.77830 -0.00601 0.00000 -0.02789 -0.02799 2.75031 D80 1.89203 0.00059 0.00000 0.01092 0.01100 1.90303 D81 -0.09642 -0.00018 0.00000 0.01351 0.01342 -0.08300 D82 -2.77851 0.00602 0.00000 0.02797 0.02806 -2.75045 Item Value Threshold Converged? Maximum Force 0.015489 0.000450 NO RMS Force 0.003589 0.000300 NO Maximum Displacement 0.190999 0.001800 NO RMS Displacement 0.039264 0.001200 NO Predicted change in Energy=-4.008272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032891 1.362175 0.324238 2 1 0 -0.881889 2.437185 0.239883 3 6 0 -0.657118 0.705432 1.485326 4 1 0 -0.180546 1.249811 2.296604 5 6 0 -0.656542 -0.703845 1.486023 6 1 0 -0.179478 -1.247047 2.297797 7 6 0 -1.031793 -1.361974 0.325535 8 1 0 -0.879752 -2.436903 0.242073 9 6 0 -2.098678 0.775456 -0.575332 10 1 0 -3.077269 1.134734 -0.217856 11 1 0 -2.001224 1.168088 -1.598577 12 6 0 -2.098281 -0.776981 -0.574328 13 1 0 -3.076510 -1.136301 -0.215905 14 1 0 -2.001104 -1.170880 -1.597106 15 6 0 2.441785 0.000367 0.278571 16 6 0 0.672579 -0.693955 -0.963889 17 6 0 0.672456 0.693349 -0.964460 18 1 0 3.493639 0.000428 -0.037714 19 1 0 0.320270 -1.380778 -1.716284 20 1 0 0.319840 1.379602 -1.717226 21 1 0 2.338681 0.000738 1.370542 22 8 0 1.789207 1.151045 -0.264685 23 8 0 1.789574 -1.150854 -0.263917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088835 0.000000 3 C 1.385873 2.144905 0.000000 4 H 2.151591 2.476255 1.087033 0.000000 5 C 2.399964 3.386697 1.409278 2.168037 0.000000 6 H 3.381019 4.278079 2.168046 2.496859 1.087030 7 C 2.724150 3.803080 2.399931 3.380999 1.385886 8 H 3.803051 4.874088 3.386667 4.278065 2.144930 9 C 1.513065 2.215060 2.515812 3.486008 2.918437 10 H 2.127223 2.593376 2.990361 3.837545 3.484752 11 H 2.161609 2.498690 3.395752 4.300463 3.850593 12 C 2.553128 3.531771 2.918334 4.003479 2.515752 13 H 3.272693 4.218283 3.484197 4.515843 2.989954 14 H 3.323457 4.200631 3.850744 4.933067 3.395829 15 C 3.732289 4.121454 3.399497 3.536974 3.399042 16 C 2.965732 3.697224 3.118498 3.890612 2.787244 17 C 2.239705 2.628192 2.787359 3.416402 3.118214 18 H 4.740764 5.015983 4.477217 4.528756 4.476805 19 H 3.676760 4.455178 3.944346 4.824322 3.415724 20 H 2.449032 2.528420 3.415449 4.046982 3.943968 21 H 3.783618 4.193654 3.079705 2.960453 3.079145 22 O 2.890612 3.007240 3.040660 3.232627 3.533735 23 O 3.824598 4.501616 3.534395 4.025025 3.040656 6 7 8 9 10 6 H 0.000000 7 C 2.151620 0.000000 8 H 2.476316 1.088831 0.000000 9 C 4.003588 2.553119 3.531739 0.000000 10 H 4.516479 3.273041 4.218673 1.102048 0.000000 11 H 4.932886 3.323134 4.200197 1.100313 1.750821 12 C 3.485953 1.513066 2.215100 1.552437 2.177187 13 H 3.837155 2.127194 2.593657 2.177191 2.271036 14 H 4.300511 2.161627 2.498565 2.200402 2.894187 15 C 3.536148 3.731478 4.119979 4.684626 5.656252 16 C 3.416213 2.239140 2.627155 3.160698 4.238163 17 C 3.890148 2.965284 3.696424 2.799527 3.848724 18 H 4.527980 4.740003 5.014520 5.671307 6.670528 19 H 4.047280 2.448969 2.527967 3.435466 4.485126 20 H 4.823797 3.676414 4.454613 2.741924 3.721346 21 H 2.959375 3.782740 4.192117 4.906809 5.756863 22 O 4.024038 3.823828 4.500390 3.918318 4.866728 23 O 3.232460 2.890006 3.005868 4.350420 5.377006 11 12 13 14 15 11 H 0.000000 12 C 2.200409 0.000000 13 H 2.894518 1.102048 0.000000 14 H 2.338968 1.100307 1.750831 0.000000 15 C 4.962619 4.684433 5.655803 4.962787 0.000000 16 C 3.319526 2.799342 3.848482 2.788728 2.270657 17 C 2.788557 3.160863 4.238243 3.320168 2.270655 18 H 5.830373 5.671146 6.670140 5.830598 1.098377 19 H 3.449624 2.741902 3.721427 2.333889 3.223016 20 H 2.333699 3.435749 4.485413 3.450531 3.223065 21 H 5.386386 4.906526 5.756211 5.386405 1.096828 22 O 4.018323 4.350370 5.376758 4.640381 1.430051 23 O 4.639931 3.918106 4.866342 4.018337 1.430029 16 17 18 19 20 16 C 0.000000 17 C 1.387304 0.000000 18 H 3.049320 3.049274 0.000000 19 H 1.077936 2.234116 3.846505 0.000000 20 H 2.234184 1.077932 3.846542 2.760380 0.000000 21 H 2.950942 2.950974 1.821294 3.938408 3.938439 22 O 2.267105 1.395099 2.068943 3.267268 2.078738 23 O 1.395133 2.267112 2.068927 2.078723 3.267328 21 22 23 21 H 0.000000 22 O 2.073426 0.000000 23 O 2.073436 2.301899 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042860 1.362181 0.293946 2 1 0 -0.889456 2.437192 0.214073 3 6 0 -0.700634 0.705307 1.465287 4 1 0 -0.247552 1.249586 2.289980 5 6 0 -0.700131 -0.703971 1.465859 6 1 0 -0.246613 -1.247273 2.290953 7 6 0 -1.041902 -1.361969 0.295000 8 1 0 -0.887566 -2.436895 0.215834 9 6 0 -2.082378 0.775594 -0.635939 10 1 0 -3.070824 1.134876 -0.306697 11 1 0 -1.955544 1.168324 -1.655922 12 6 0 -2.082068 -0.776843 -0.635080 13 1 0 -3.070207 -1.136160 -0.304953 14 1 0 -1.955554 -1.170644 -1.654683 15 6 0 2.431642 0.000237 0.348014 16 6 0 0.698845 -0.693890 -0.944845 17 6 0 0.698791 0.693413 -0.945280 18 1 0 3.492151 0.000286 0.062088 19 1 0 0.368278 -1.380624 -1.707122 20 1 0 0.367979 1.379755 -1.707799 21 1 0 2.297200 0.000503 1.436571 22 8 0 1.794988 1.150994 -0.213655 23 8 0 1.795246 -1.150905 -0.213108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376065 1.0403827 0.9659266 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 653.9071953987 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000053 0.013858 0.000015 Ang= -1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489124349 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 0.004597417 -0.000732976 -0.006777316 2 1 -0.000889577 0.000166587 0.001914927 3 6 -0.002928842 -0.004693373 0.004923280 4 1 0.000907128 0.000057334 -0.000293339 5 6 -0.002931312 0.004694518 0.004921474 6 1 0.000908756 -0.000056812 -0.000293044 7 6 0.004613467 0.000719482 -0.006794653 8 1 -0.000908162 -0.000170694 0.001927620 9 6 -0.004710710 0.002875107 0.000214379 10 1 0.001477057 -0.000606471 -0.001108872 11 1 0.000430694 0.000038211 0.001381775 12 6 -0.004716581 -0.002878858 0.000222241 13 1 0.001477075 0.000606292 -0.001110266 14 1 0.000432449 -0.000034973 0.001381340 15 6 -0.005952449 -0.000003684 -0.006575809 16 6 0.000435220 -0.006603393 0.006949792 17 6 0.000438321 0.006629425 0.006930302 18 1 0.000466503 0.000000894 0.002487319 19 1 0.000156587 0.002431000 -0.004627438 20 1 0.000165215 -0.002437273 -0.004627305 21 1 0.002961029 0.000000497 -0.000669659 22 8 0.001781110 -0.004421638 -0.000186385 23 8 0.001789603 0.004420796 -0.000190362 ------------------------------------------------------------------- Cartesian Forces: Max 0.006949792 RMS 0.003202850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003877976 RMS 0.001172541 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 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02528 0.02883 0.03274 0.03485 Eigenvalues --- 0.03606 0.04080 0.04366 0.04643 0.05189 Eigenvalues --- 0.05192 0.05488 0.07202 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12698 0.14576 0.18649 0.19099 Eigenvalues --- 0.23558 0.25518 0.25893 0.26143 0.28657 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32136 0.32741 0.33971 0.35269 0.35271 Eigenvalues --- 0.35974 0.36065 0.37513 0.38791 0.39127 Eigenvalues --- 0.41542 0.41740 0.43863 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D79 1 -0.55906 -0.55902 -0.17960 0.17956 -0.14574 D82 R21 D30 D4 D33 1 0.14573 0.12720 -0.11965 0.11962 -0.11606 RFO step: Lambda0=5.879220042D-04 Lambda=-2.36301034D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03502283 RMS(Int)= 0.00048793 Iteration 2 RMS(Cart)= 0.00053724 RMS(Int)= 0.00009787 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R2 2.61892 0.00388 0.00000 -0.00449 -0.00453 2.61439 R3 2.85928 0.00121 0.00000 0.00296 0.00296 2.86224 R4 4.23243 0.00085 0.00000 0.11020 0.11023 4.34266 R5 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R6 2.66315 -0.00348 0.00000 0.00357 0.00347 2.66662 R7 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R8 2.61895 0.00388 0.00000 -0.00450 -0.00455 2.61440 R9 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R10 2.85928 0.00121 0.00000 0.00297 0.00296 2.86224 R11 4.23136 0.00085 0.00000 0.11062 0.11066 4.34202 R12 2.08257 -0.00187 0.00000 -0.00627 -0.00627 2.07629 R13 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R14 2.93368 0.00108 0.00000 0.01024 0.01022 2.94390 R15 2.08257 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R16 2.07928 -0.00123 0.00000 -0.00382 -0.00382 2.07546 R17 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 R18 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07343 R19 2.70240 -0.00359 0.00000 -0.01187 -0.01183 2.69058 R20 2.70236 -0.00359 0.00000 -0.01185 -0.01181 2.69055 R21 2.62162 0.00189 0.00000 -0.00997 -0.00990 2.61172 R22 2.03700 0.00163 0.00000 0.00458 0.00458 2.04159 R23 2.63642 -0.00145 0.00000 -0.01137 -0.01139 2.62503 R24 2.03700 0.00163 0.00000 0.00459 0.00459 2.04158 R25 2.63636 -0.00146 0.00000 -0.01135 -0.01136 2.62499 A1 2.08883 -0.00032 0.00000 -0.00966 -0.00977 2.07906 A2 2.02025 -0.00020 0.00000 0.00411 0.00414 2.02439 A3 1.71596 0.00006 0.00000 0.01298 0.01307 1.72904 A4 2.10057 -0.00011 0.00000 0.00308 0.00314 2.10371 A5 1.70530 0.00112 0.00000 0.00251 0.00254 1.70783 A6 1.64933 0.00032 0.00000 -0.00905 -0.00913 1.64019 A7 2.10230 -0.00008 0.00000 -0.00572 -0.00588 2.09642 A8 2.06509 -0.00011 0.00000 0.00316 0.00310 2.06819 A9 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A10 2.09470 0.00005 0.00000 -0.00333 -0.00352 2.09118 A11 2.06503 -0.00011 0.00000 0.00318 0.00312 2.06815 A12 2.10233 -0.00008 0.00000 -0.00572 -0.00589 2.09644 A13 2.08885 -0.00032 0.00000 -0.00968 -0.00978 2.07907 A14 2.10047 -0.00011 0.00000 0.00309 0.00314 2.10361 A15 1.70563 0.00112 0.00000 0.00237 0.00240 1.70803 A16 2.02031 -0.00020 0.00000 0.00407 0.00410 2.02441 A17 1.71540 0.00007 0.00000 0.01330 0.01339 1.72879 A18 1.64957 0.00032 0.00000 -0.00911 -0.00920 1.64037 A19 1.88201 0.00060 0.00000 0.00301 0.00303 1.88504 A20 1.93065 -0.00058 0.00000 -0.00579 -0.00576 1.92489 A21 1.96839 -0.00044 0.00000 0.00026 0.00017 1.96857 A22 1.83793 -0.00014 0.00000 0.00029 0.00028 1.83821 A23 1.90289 0.00005 0.00000 0.00062 0.00065 1.90355 A24 1.93629 0.00054 0.00000 0.00178 0.00178 1.93807 A25 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96857 A26 1.88197 0.00060 0.00000 0.00301 0.00303 1.88500 A27 1.93068 -0.00058 0.00000 -0.00579 -0.00577 1.92491 A28 1.90290 0.00005 0.00000 0.00061 0.00065 1.90355 A29 1.93629 0.00054 0.00000 0.00177 0.00177 1.93806 A30 1.83795 -0.00014 0.00000 0.00030 0.00029 1.83824 A31 1.95703 -0.00267 0.00000 -0.03492 -0.03491 1.92212 A32 1.90453 0.00032 0.00000 0.00996 0.00990 1.91443 A33 1.90453 0.00032 0.00000 0.00995 0.00990 1.91443 A34 1.91244 0.00062 0.00000 0.00442 0.00446 1.91690 A35 1.91248 0.00062 0.00000 0.00441 0.00445 1.91693 A36 1.87080 0.00095 0.00000 0.00814 0.00775 1.87855 A37 1.87392 -0.00033 0.00000 -0.00520 -0.00513 1.86880 A38 1.53386 0.00094 0.00000 0.01017 0.00981 1.54367 A39 1.79548 0.00235 0.00000 0.01203 0.01203 1.80751 A40 2.26120 -0.00151 0.00000 -0.03784 -0.03781 2.22339 A41 1.90474 -0.00104 0.00000 0.00229 0.00216 1.90690 A42 1.98582 0.00117 0.00000 0.02799 0.02793 2.01375 A43 1.87387 -0.00034 0.00000 -0.00521 -0.00514 1.86873 A44 1.53341 0.00095 0.00000 0.01040 0.01004 1.54345 A45 1.79560 0.00235 0.00000 0.01202 0.01202 1.80762 A46 2.26134 -0.00151 0.00000 -0.03792 -0.03788 2.22346 A47 1.90477 -0.00104 0.00000 0.00228 0.00215 1.90691 A48 1.98589 0.00117 0.00000 0.02796 0.02790 2.01379 A49 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86420 A50 1.86695 0.00056 0.00000 -0.00231 -0.00276 1.86419 D1 -0.03873 -0.00111 0.00000 -0.04813 -0.04808 -0.08681 D2 -2.96102 -0.00039 0.00000 -0.01765 -0.01759 -2.97861 D3 -2.76083 0.00062 0.00000 -0.04235 -0.04236 -2.80318 D4 0.60007 0.00134 0.00000 -0.01187 -0.01186 0.58821 D5 1.77974 -0.00043 0.00000 -0.03392 -0.03386 1.74588 D6 -1.14255 0.00029 0.00000 -0.00345 -0.00336 -1.14592 D7 -1.20507 0.00071 0.00000 0.02383 0.02384 -1.18124 D8 0.79618 0.00058 0.00000 0.02282 0.02283 0.81901 D9 2.97615 0.00052 0.00000 0.02087 0.02086 2.99701 D10 1.53276 -0.00098 0.00000 0.01509 0.01508 1.54784 D11 -2.74918 -0.00111 0.00000 0.01408 0.01408 -2.73510 D12 -0.56921 -0.00117 0.00000 0.01213 0.01210 -0.55710 D13 -2.97628 0.00052 0.00000 0.01310 0.01306 -2.96321 D14 -0.97502 0.00039 0.00000 0.01208 0.01206 -0.96296 D15 1.20495 0.00033 0.00000 0.01014 0.01008 1.21503 D16 3.11916 -0.00031 0.00000 -0.00897 -0.00896 3.11020 D17 -0.87754 -0.00164 0.00000 -0.04678 -0.04679 -0.92433 D18 1.11070 -0.00007 0.00000 -0.01489 -0.01473 1.09597 D19 0.99591 -0.00028 0.00000 -0.00279 -0.00275 0.99315 D20 -3.00079 -0.00160 0.00000 -0.04059 -0.04059 -3.04138 D21 -1.01255 -0.00004 0.00000 -0.00870 -0.00853 -1.02108 D22 -1.12428 -0.00043 0.00000 -0.00451 -0.00452 -1.12880 D23 1.16221 -0.00176 0.00000 -0.04231 -0.04235 1.11986 D24 -3.13274 -0.00020 0.00000 -0.01042 -0.01029 3.14016 D25 2.92321 -0.00073 0.00000 -0.03066 -0.03072 2.89249 D26 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D27 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D28 -2.92328 0.00073 0.00000 0.03061 0.03067 -2.89260 D29 2.96080 0.00040 0.00000 0.01788 0.01781 2.97861 D30 -0.60031 -0.00134 0.00000 0.01195 0.01195 -0.58836 D31 1.14278 -0.00029 0.00000 0.00338 0.00329 1.14608 D32 0.03858 0.00112 0.00000 0.04832 0.04828 0.08685 D33 2.76066 -0.00062 0.00000 0.04240 0.04241 2.80307 D34 -1.77944 0.00043 0.00000 0.03382 0.03376 -1.74568 D35 0.56993 0.00117 0.00000 -0.01221 -0.01219 0.55774 D36 -1.53201 0.00098 0.00000 -0.01517 -0.01517 -1.54718 D37 2.74990 0.00111 0.00000 -0.01417 -0.01417 2.73573 D38 -2.97545 -0.00053 0.00000 -0.02108 -0.02107 -2.99652 D39 1.20580 -0.00072 0.00000 -0.02404 -0.02405 1.18174 D40 -0.79547 -0.00059 0.00000 -0.02304 -0.02305 -0.81853 D41 -1.20475 -0.00032 0.00000 -0.01003 -0.00997 -1.21472 D42 2.97650 -0.00051 0.00000 -0.01299 -0.01295 2.96354 D43 0.97523 -0.00038 0.00000 -0.01198 -0.01195 0.96327 D44 -0.99541 0.00027 0.00000 0.00269 0.00266 -0.99275 D45 3.00125 0.00160 0.00000 0.04051 0.04050 3.04175 D46 1.01299 0.00004 0.00000 0.00863 0.00846 1.02145 D47 -3.11863 0.00030 0.00000 0.00885 0.00883 -3.10980 D48 0.87803 0.00163 0.00000 0.04666 0.04667 0.92470 D49 -1.11023 0.00007 0.00000 0.01479 0.01463 -1.09561 D50 1.12479 0.00043 0.00000 0.00438 0.00439 1.12918 D51 -1.16174 0.00176 0.00000 0.04219 0.04224 -1.11951 D52 3.13318 0.00020 0.00000 0.01032 0.01019 -3.13981 D53 -0.00044 0.00000 0.00000 0.00004 0.00004 -0.00040 D54 2.08946 0.00050 0.00000 0.00441 0.00441 2.09387 D55 -2.17735 0.00067 0.00000 0.00613 0.00615 -2.17120 D56 -2.09039 -0.00050 0.00000 -0.00433 -0.00434 -2.09473 D57 -0.00049 0.00000 0.00000 0.00004 0.00004 -0.00045 D58 2.01588 0.00017 0.00000 0.00176 0.00177 2.01765 D59 2.17645 -0.00067 0.00000 -0.00605 -0.00607 2.17038 D60 -2.01684 -0.00017 0.00000 -0.00168 -0.00169 -2.01853 D61 -0.00047 0.00000 0.00000 0.00004 0.00004 -0.00043 D62 2.19281 0.00123 0.00000 -0.02882 -0.02878 2.16402 D63 -1.94148 -0.00147 0.00000 -0.06287 -0.06286 -2.00434 D64 0.13254 0.00015 0.00000 -0.05049 -0.05049 0.08205 D65 -2.19291 -0.00123 0.00000 0.02884 0.02881 -2.16411 D66 1.94135 0.00147 0.00000 0.06291 0.06289 2.00424 D67 -0.13265 -0.00015 0.00000 0.05052 0.05051 -0.08213 D68 -0.00031 0.00000 0.00000 0.00007 0.00007 -0.00024 D69 -1.78020 -0.00026 0.00000 0.00915 0.00910 -1.77110 D70 1.93417 0.00207 0.00000 0.01248 0.01245 1.94662 D71 1.78019 0.00026 0.00000 -0.00931 -0.00926 1.77094 D72 0.00030 0.00000 0.00000 -0.00023 -0.00023 0.00008 D73 -2.56851 0.00233 0.00000 0.00311 0.00312 -2.56539 D74 -1.93466 -0.00208 0.00000 -0.01237 -0.01234 -1.94700 D75 2.56863 -0.00234 0.00000 -0.00329 -0.00331 2.56533 D76 -0.00018 0.00000 0.00000 0.00004 0.00004 -0.00014 D77 -1.90273 -0.00032 0.00000 -0.03280 -0.03277 -1.93550 D78 0.08329 0.00001 0.00000 -0.03199 -0.03188 0.05141 D79 2.75031 -0.00275 0.00000 -0.05682 -0.05708 2.69323 D80 1.90303 0.00032 0.00000 0.03271 0.03268 1.93571 D81 -0.08300 -0.00001 0.00000 0.03192 0.03181 -0.05119 D82 -2.75045 0.00275 0.00000 0.05698 0.05724 -2.69321 Item Value Threshold Converged? Maximum Force 0.003878 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.217481 0.001800 NO RMS Displacement 0.034998 0.001200 NO Predicted change in Energy=-9.722249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066139 1.365678 0.347521 2 1 0 -0.924379 2.443364 0.284282 3 6 0 -0.706321 0.706286 1.509301 4 1 0 -0.213952 1.247557 2.313765 5 6 0 -0.705801 -0.704828 1.510001 6 1 0 -0.212974 -1.244940 2.314963 7 6 0 -1.065187 -1.365593 0.348861 8 1 0 -0.922651 -2.443235 0.286636 9 6 0 -2.110575 0.778150 -0.578798 10 1 0 -3.095875 1.137044 -0.250800 11 1 0 -1.982154 1.171890 -1.596007 12 6 0 -2.110246 -0.779696 -0.577794 13 1 0 -3.095244 -1.138585 -0.248889 14 1 0 -1.982091 -1.174677 -1.594551 15 6 0 2.486570 0.000462 0.242114 16 6 0 0.701584 -0.691289 -0.956225 17 6 0 0.701412 0.690774 -0.956798 18 1 0 3.530029 0.000520 -0.105323 19 1 0 0.339391 -1.347708 -1.734114 20 1 0 0.339014 1.346510 -1.735164 21 1 0 2.453767 0.000862 1.338833 22 8 0 1.813187 1.149353 -0.261658 23 8 0 1.813591 -1.149007 -0.260845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088808 0.000000 3 C 1.383474 2.136741 0.000000 4 H 2.146227 2.460379 1.087457 0.000000 5 C 2.401708 3.385451 1.411115 2.167892 0.000000 6 H 3.378468 4.270053 2.167895 2.492497 1.087457 7 C 2.731271 3.812106 2.401685 3.378461 1.383479 8 H 3.812101 4.886600 3.385438 4.270064 2.136751 9 C 1.514630 2.219214 2.517390 3.490622 2.921592 10 H 2.128400 2.590015 2.998912 3.859363 3.493618 11 H 2.157298 2.504201 3.389317 4.291687 3.846873 12 C 2.559101 3.540844 2.921492 4.008341 2.517332 13 H 3.277851 4.222238 3.493098 4.534613 2.998546 14 H 3.326262 4.211769 3.847013 4.926303 3.389383 15 C 3.807449 4.195727 3.506923 3.624887 3.506595 16 C 3.009271 3.742815 3.164527 3.910264 2.839575 17 C 2.298038 2.693520 2.839647 3.441581 3.164341 18 H 4.815962 5.095197 4.588222 4.628659 4.587924 19 H 3.697457 4.476971 3.978963 4.840136 3.468430 20 H 2.512449 2.622483 3.468309 4.087713 3.978784 21 H 3.903225 4.299973 3.242351 3.101849 3.241939 22 O 2.951002 3.076814 3.111354 3.278985 3.594727 23 O 3.871252 4.549590 3.595203 4.059934 3.111355 6 7 8 9 10 6 H 0.000000 7 C 2.146248 0.000000 8 H 2.460418 1.088807 0.000000 9 C 4.008446 2.559105 3.540828 0.000000 10 H 4.535207 3.278182 4.222575 1.098728 0.000000 11 H 4.926129 3.325982 4.211415 1.098288 1.746760 12 C 3.490578 1.514633 2.219230 1.557847 2.179973 13 H 3.859032 2.128372 2.590185 2.179974 2.275631 14 H 4.291737 2.157316 2.504100 2.204948 2.896591 15 C 3.624261 3.806899 4.194809 4.734178 5.718258 16 C 3.441455 2.297697 2.692982 3.195299 4.273303 17 C 3.909925 3.009030 3.742422 2.838625 3.888055 18 H 4.628070 4.815450 5.094303 5.713607 6.724244 19 H 4.087871 2.512358 2.622281 3.443307 4.491688 20 H 4.839817 3.697356 4.476789 2.767797 3.747756 21 H 3.101026 3.902599 4.298945 5.011458 5.883568 22 O 4.059181 3.870752 4.548860 3.954021 4.909089 23 O 3.278865 2.950595 3.076001 4.383390 5.415624 11 12 13 14 15 11 H 0.000000 12 C 2.204961 0.000000 13 H 2.896894 1.098728 0.000000 14 H 2.346568 1.098284 1.746774 0.000000 15 C 4.971964 4.734091 5.717969 4.972245 0.000000 16 C 3.329145 2.838558 3.887968 2.800577 2.258476 17 C 2.800283 3.195520 4.273440 3.329839 2.258476 18 H 5.829100 5.713551 6.724018 5.829438 1.099781 19 H 3.428851 2.767749 3.747845 2.332101 3.214564 20 H 2.331883 3.443709 4.492087 3.429823 3.214572 21 H 5.446282 5.011282 5.883088 5.446418 1.097210 22 O 4.023134 4.383434 5.415489 4.645627 1.423792 23 O 4.645094 3.953902 4.908861 4.023261 1.423780 16 17 18 19 20 16 C 0.000000 17 C 1.382064 0.000000 18 H 3.033601 3.033568 0.000000 19 H 1.080362 2.211491 3.827643 0.000000 20 H 2.211521 1.080359 3.827616 2.694218 0.000000 21 H 2.969261 2.969285 1.801091 3.966388 3.966410 22 O 2.259657 1.389085 2.071668 3.252002 2.093628 23 O 1.389107 2.259665 2.071656 2.093626 3.252014 21 22 23 21 H 0.000000 22 O 2.071461 0.000000 23 O 2.071472 2.298360 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080090 1.365697 0.295223 2 1 0 -0.935560 2.443384 0.238605 3 6 0 -0.772095 0.705962 1.471610 4 1 0 -0.315747 1.246966 2.297215 5 6 0 -0.771750 -0.705153 1.471958 6 1 0 -0.315077 -1.245532 2.297792 7 6 0 -1.079477 -1.365574 0.295878 8 1 0 -0.934437 -2.443216 0.239734 9 6 0 -2.082578 0.778530 -0.676557 10 1 0 -3.081388 1.137451 -0.392379 11 1 0 -1.909236 1.172521 -1.686982 12 6 0 -2.082452 -0.779317 -0.675953 13 1 0 -3.081075 -1.138179 -0.391046 14 1 0 -1.909477 -1.174047 -1.686149 15 6 0 2.473665 0.000105 0.346747 16 6 0 0.743376 -0.691131 -0.929580 17 6 0 0.743371 0.690933 -0.929793 18 1 0 3.531474 0.000134 0.045817 19 1 0 0.415889 -1.347306 -1.722907 20 1 0 0.415834 1.346913 -1.723257 21 1 0 2.392369 0.000222 1.440940 22 8 0 1.823347 1.149204 -0.186021 23 8 0 1.823480 -1.149156 -0.185802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281986 1.0116409 0.9431793 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 650.1540661909 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000085 0.008530 0.000027 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149580 A.U. after 13 cycles NFock= 13 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 0.000532789 -0.000007424 -0.000928257 2 1 -0.000215774 0.000045527 0.000257206 3 6 -0.000393495 -0.000456567 0.000591434 4 1 -0.000031060 -0.000000483 0.000052758 5 6 -0.000392593 0.000457909 0.000593051 6 1 -0.000031805 0.000000431 0.000053035 7 6 0.000534673 0.000001234 -0.000932863 8 1 -0.000220712 -0.000046321 0.000260693 9 6 -0.000499136 0.000109506 0.000201465 10 1 -0.000049962 0.000021376 -0.000074397 11 1 0.000089943 -0.000019092 0.000022780 12 6 -0.000500611 -0.000109248 0.000202026 13 1 -0.000049937 -0.000021632 -0.000074924 14 1 0.000090319 0.000019273 0.000022583 15 6 0.000491276 -0.000000264 0.000083444 16 6 -0.000665730 -0.001219359 0.000490863 17 6 -0.000664688 0.001225746 0.000484007 18 1 0.000063184 -0.000000169 -0.000241061 19 1 0.000238742 0.000253293 -0.000522304 20 1 0.000239340 -0.000253713 -0.000521960 21 1 0.000191365 -0.000000145 -0.000208981 22 8 0.000620378 -0.000158254 0.000094670 23 8 0.000623491 0.000158376 0.000094733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225746 RMS 0.000398940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848935 RMS 0.000235085 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 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01497 0.01597 0.02296 Eigenvalues --- 0.02370 0.02528 0.02840 0.03203 0.03484 Eigenvalues --- 0.03606 0.04080 0.04360 0.04642 0.05189 Eigenvalues --- 0.05191 0.05463 0.07198 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08525 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12689 0.14570 0.18643 0.19021 Eigenvalues --- 0.23547 0.25513 0.25892 0.26124 0.28657 Eigenvalues --- 0.29806 0.29979 0.30414 0.31514 0.31908 Eigenvalues --- 0.32084 0.32739 0.33968 0.35269 0.35271 Eigenvalues --- 0.35973 0.36064 0.37504 0.38791 0.39113 Eigenvalues --- 0.41537 0.41734 0.43848 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D82 1 -0.56208 -0.56207 -0.17464 0.17458 0.15436 D79 R21 D30 D4 D12 1 -0.15433 0.12451 -0.11765 0.11764 -0.11195 RFO step: Lambda0=7.288015098D-06 Lambda=-1.88819394D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395954 RMS(Int)= 0.00047528 Iteration 2 RMS(Cart)= 0.00056970 RMS(Int)= 0.00011896 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R2 2.61439 0.00051 0.00000 -0.00035 -0.00037 2.61402 R3 2.86224 0.00018 0.00000 0.00065 0.00067 2.86291 R4 4.34266 0.00050 0.00000 0.02080 0.02080 4.36346 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R6 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R7 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R8 2.61440 0.00051 0.00000 -0.00038 -0.00040 2.61399 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86224 0.00018 0.00000 0.00062 0.00065 2.86289 R11 4.34202 0.00051 0.00000 0.02174 0.02173 4.36375 R12 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R13 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R14 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R15 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R16 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R17 2.07829 0.00014 0.00000 0.00206 0.00206 2.08034 R18 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R19 2.69058 0.00007 0.00000 -0.00005 -0.00007 2.69051 R20 2.69055 0.00007 0.00000 0.00000 -0.00002 2.69054 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.04159 0.00014 0.00000 0.00087 0.00087 2.04246 R23 2.62503 0.00072 0.00000 0.00070 0.00070 2.62573 R24 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R25 2.62499 0.00072 0.00000 0.00079 0.00080 2.62579 A1 2.07906 -0.00001 0.00000 -0.00175 -0.00178 2.07728 A2 2.02439 0.00000 0.00000 -0.00023 -0.00020 2.02419 A3 1.72904 -0.00002 0.00000 0.00554 0.00555 1.73458 A4 2.10371 -0.00013 0.00000 0.00016 0.00015 2.10386 A5 1.70783 0.00034 0.00000 -0.00011 -0.00008 1.70775 A6 1.64019 -0.00002 0.00000 -0.00088 -0.00092 1.63927 A7 2.09642 0.00003 0.00000 0.00037 0.00036 2.09677 A8 2.06819 0.00000 0.00000 0.00062 0.00064 2.06882 A9 2.09117 -0.00003 0.00000 -0.00045 -0.00047 2.09070 A10 2.09118 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A11 2.06815 0.00000 0.00000 0.00068 0.00070 2.06884 A12 2.09644 0.00003 0.00000 0.00034 0.00033 2.09677 A13 2.07907 -0.00001 0.00000 -0.00175 -0.00178 2.07729 A14 2.10361 -0.00013 0.00000 0.00030 0.00029 2.10390 A15 1.70803 0.00034 0.00000 -0.00038 -0.00035 1.70768 A16 2.02441 0.00000 0.00000 -0.00024 -0.00020 2.02421 A17 1.72879 -0.00001 0.00000 0.00573 0.00574 1.73453 A18 1.64037 -0.00002 0.00000 -0.00112 -0.00116 1.63921 A19 1.88504 0.00007 0.00000 0.00079 0.00079 1.88583 A20 1.92489 -0.00007 0.00000 -0.00134 -0.00134 1.92355 A21 1.96857 0.00000 0.00000 0.00043 0.00041 1.96898 A22 1.83821 0.00000 0.00000 -0.00001 -0.00001 1.83820 A23 1.90355 -0.00002 0.00000 0.00127 0.00126 1.90481 A24 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A25 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A26 1.88500 0.00007 0.00000 0.00085 0.00085 1.88585 A27 1.92491 -0.00007 0.00000 -0.00137 -0.00136 1.92355 A28 1.90355 -0.00002 0.00000 0.00126 0.00125 1.90480 A29 1.93806 0.00002 0.00000 -0.00104 -0.00103 1.93703 A30 1.83824 0.00000 0.00000 -0.00005 -0.00005 1.83819 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A33 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A34 1.91690 0.00009 0.00000 -0.00177 -0.00160 1.91529 A35 1.91693 0.00009 0.00000 -0.00183 -0.00166 1.91526 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86880 -0.00012 0.00000 -0.00123 -0.00122 1.86757 A38 1.54367 -0.00001 0.00000 0.00344 0.00341 1.54708 A39 1.80751 0.00078 0.00000 0.00154 0.00166 1.80917 A40 2.22339 -0.00006 0.00000 -0.00591 -0.00584 2.21755 A41 1.90690 -0.00029 0.00000 0.00032 0.00010 1.90700 A42 2.01375 0.00004 0.00000 0.00361 0.00372 2.01747 A43 1.86873 -0.00012 0.00000 -0.00108 -0.00107 1.86766 A44 1.54345 -0.00001 0.00000 0.00378 0.00374 1.54720 A45 1.80762 0.00078 0.00000 0.00149 0.00161 1.80923 A46 2.22346 -0.00006 0.00000 -0.00604 -0.00598 2.21748 A47 1.90691 -0.00029 0.00000 0.00026 0.00005 1.90697 A48 2.01379 0.00004 0.00000 0.00353 0.00364 2.01743 A49 1.86420 0.00037 0.00000 0.00224 0.00142 1.86562 A50 1.86419 0.00037 0.00000 0.00225 0.00142 1.86561 D1 -0.08681 -0.00014 0.00000 -0.00502 -0.00501 -0.09182 D2 -2.97861 -0.00011 0.00000 -0.00733 -0.00731 -2.98591 D3 -2.80318 0.00020 0.00000 -0.00012 -0.00014 -2.80332 D4 0.58821 0.00023 0.00000 -0.00243 -0.00243 0.58578 D5 1.74588 0.00005 0.00000 0.00095 0.00097 1.74685 D6 -1.14592 0.00008 0.00000 -0.00136 -0.00132 -1.14724 D7 -1.18124 0.00013 0.00000 0.00961 0.00961 -1.17163 D8 0.81901 0.00014 0.00000 0.00932 0.00932 0.82834 D9 2.99701 0.00011 0.00000 0.00721 0.00722 3.00423 D10 1.54784 -0.00020 0.00000 0.00450 0.00450 1.55234 D11 -2.73510 -0.00020 0.00000 0.00422 0.00422 -2.73088 D12 -0.55710 -0.00022 0.00000 0.00211 0.00212 -0.55499 D13 -2.96321 0.00016 0.00000 0.00386 0.00387 -2.95935 D14 -0.96296 0.00016 0.00000 0.00358 0.00358 -0.95938 D15 1.21503 0.00014 0.00000 0.00147 0.00148 1.21651 D16 3.11020 -0.00003 0.00000 -0.00083 -0.00088 3.10932 D17 -0.92433 -0.00012 0.00000 -0.00610 -0.00610 -0.93043 D18 1.09597 -0.00001 0.00000 -0.00136 -0.00124 1.09474 D19 0.99315 -0.00011 0.00000 -0.00040 -0.00044 0.99271 D20 -3.04138 -0.00020 0.00000 -0.00567 -0.00566 -3.04703 D21 -1.02108 -0.00009 0.00000 -0.00093 -0.00079 -1.02187 D22 -1.12880 -0.00003 0.00000 -0.00037 -0.00040 -1.12919 D23 1.11986 -0.00012 0.00000 -0.00564 -0.00561 1.11425 D24 3.14016 -0.00001 0.00000 -0.00090 -0.00075 3.13941 D25 2.89249 -0.00002 0.00000 0.00247 0.00246 2.89494 D26 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D27 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D28 -2.89260 0.00002 0.00000 -0.00244 -0.00243 -2.89503 D29 2.97861 0.00011 0.00000 0.00726 0.00724 2.98584 D30 -0.58836 -0.00023 0.00000 0.00272 0.00271 -0.58565 D31 1.14608 -0.00008 0.00000 0.00123 0.00119 1.14727 D32 0.08685 0.00014 0.00000 0.00487 0.00487 0.09172 D33 2.80307 -0.00020 0.00000 0.00034 0.00035 2.80342 D34 -1.74568 -0.00005 0.00000 -0.00115 -0.00118 -1.74685 D35 0.55774 0.00022 0.00000 -0.00292 -0.00293 0.55481 D36 -1.54718 0.00020 0.00000 -0.00534 -0.00534 -1.55252 D37 2.73573 0.00020 0.00000 -0.00503 -0.00503 2.73071 D38 -2.99652 -0.00011 0.00000 -0.00768 -0.00769 -3.00421 D39 1.18174 -0.00013 0.00000 -0.01010 -0.01010 1.17165 D40 -0.81853 -0.00014 0.00000 -0.00979 -0.00979 -0.82832 D41 -1.21472 -0.00014 0.00000 -0.00184 -0.00186 -1.21658 D42 2.96354 -0.00016 0.00000 -0.00426 -0.00426 2.95928 D43 0.96327 -0.00016 0.00000 -0.00395 -0.00396 0.95931 D44 -0.99275 0.00011 0.00000 -0.00003 0.00001 -0.99274 D45 3.04175 0.00020 0.00000 0.00525 0.00524 3.04699 D46 1.02145 0.00009 0.00000 0.00051 0.00037 1.02182 D47 -3.10980 0.00003 0.00000 0.00041 0.00047 -3.10933 D48 0.92470 0.00012 0.00000 0.00570 0.00570 0.93040 D49 -1.09561 0.00001 0.00000 0.00096 0.00083 -1.09477 D50 1.12918 0.00003 0.00000 -0.00002 0.00001 1.12919 D51 -1.11951 0.00012 0.00000 0.00526 0.00524 -1.11427 D52 -3.13981 0.00001 0.00000 0.00053 0.00037 -3.13944 D53 -0.00040 0.00000 0.00000 0.00050 0.00050 0.00010 D54 2.09387 0.00007 0.00000 0.00270 0.00269 2.09657 D55 -2.17120 0.00007 0.00000 0.00279 0.00279 -2.16842 D56 -2.09473 -0.00007 0.00000 -0.00164 -0.00163 -2.09636 D57 -0.00045 0.00000 0.00000 0.00056 0.00056 0.00011 D58 2.01765 0.00000 0.00000 0.00066 0.00066 2.01831 D59 2.17038 -0.00007 0.00000 -0.00177 -0.00177 2.16861 D60 -2.01853 0.00000 0.00000 0.00043 0.00043 -2.01810 D61 -0.00043 0.00000 0.00000 0.00052 0.00052 0.00010 D62 2.16402 -0.00022 0.00000 -0.06455 -0.06464 2.09938 D63 -2.00434 -0.00016 0.00000 -0.06480 -0.06471 -2.06904 D64 0.08205 -0.00009 0.00000 -0.06710 -0.06709 0.01496 D65 -2.16411 0.00022 0.00000 0.06470 0.06479 -2.09931 D66 2.00424 0.00016 0.00000 0.06499 0.06489 2.06913 D67 -0.08213 0.00009 0.00000 0.06725 0.06724 -0.01489 D68 -0.00024 0.00000 0.00000 0.00026 0.00026 0.00002 D69 -1.77110 0.00014 0.00000 -0.00108 -0.00107 -1.77217 D70 1.94662 0.00071 0.00000 0.00158 0.00162 1.94824 D71 1.77094 -0.00014 0.00000 0.00108 0.00107 1.77201 D72 0.00008 0.00000 0.00000 -0.00026 -0.00026 -0.00018 D73 -2.56539 0.00058 0.00000 0.00240 0.00243 -2.56296 D74 -1.94700 -0.00071 0.00000 -0.00106 -0.00111 -1.94810 D75 2.56533 -0.00058 0.00000 -0.00240 -0.00243 2.56289 D76 -0.00014 0.00000 0.00000 0.00026 0.00026 0.00012 D77 -1.93550 -0.00019 0.00000 -0.04166 -0.04164 -1.97714 D78 0.05141 -0.00006 0.00000 -0.04217 -0.04218 0.00923 D79 2.69323 -0.00058 0.00000 -0.04737 -0.04742 2.64580 D80 1.93571 0.00018 0.00000 0.04139 0.04137 1.97707 D81 -0.05119 0.00006 0.00000 0.04177 0.04177 -0.00942 D82 -2.69321 0.00058 0.00000 0.04744 0.04749 -2.64572 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178951 0.001800 NO RMS Displacement 0.023917 0.001200 NO Predicted change in Energy=-9.450984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079547 1.366492 0.353446 2 1 0 -0.942627 2.445216 0.296269 3 6 0 -0.729305 0.706382 1.517509 4 1 0 -0.245112 1.247146 2.327265 5 6 0 -0.729017 -0.705107 1.518234 6 1 0 -0.244580 -1.244834 2.328537 7 6 0 -1.079049 -1.366579 0.354895 8 1 0 -0.941628 -2.445296 0.298807 9 6 0 -2.114677 0.778375 -0.583467 10 1 0 -3.103530 1.138542 -0.267561 11 1 0 -1.973682 1.171202 -1.599392 12 6 0 -2.114339 -0.779851 -0.582694 13 1 0 -3.103075 -1.140126 -0.266539 14 1 0 -1.973077 -1.173631 -1.598215 15 6 0 2.517600 0.000694 0.222926 16 6 0 0.708646 -0.691471 -0.941549 17 6 0 0.708297 0.690842 -0.942235 18 1 0 3.540072 0.000680 -0.185075 19 1 0 0.352315 -1.343252 -1.726653 20 1 0 0.351760 1.341604 -1.728097 21 1 0 2.548464 0.001278 1.319547 22 8 0 1.815295 1.149832 -0.238945 23 8 0 1.815754 -1.149246 -0.237699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088881 0.000000 3 C 1.383278 2.135527 0.000000 4 H 2.146273 2.459033 1.087462 0.000000 5 C 2.402317 3.385759 1.411490 2.167946 0.000000 6 H 3.378931 4.270111 2.167941 2.491980 1.087462 7 C 2.733071 3.814686 2.402324 3.378943 1.383266 8 H 3.814673 4.890513 3.385763 4.270118 2.135524 9 C 1.514986 2.219459 2.517646 3.491043 2.921972 10 H 2.129347 2.587432 3.001696 3.862055 3.496630 11 H 2.156663 2.505937 3.388157 4.290963 3.845689 12 C 2.560067 3.542110 2.921997 4.008814 2.517659 13 H 3.280577 4.223620 3.496742 4.538154 3.001801 14 H 3.325597 4.212713 3.845667 4.924979 3.388134 15 C 3.849923 4.237245 3.565997 3.689779 3.566020 16 C 3.018254 3.754690 3.173115 3.918295 2.849139 17 C 2.309043 2.708740 2.849085 3.450811 3.173083 18 H 4.847301 5.128551 4.650203 4.710961 4.650217 19 H 3.704019 4.485709 3.986915 4.847818 3.479340 20 H 2.526278 2.644136 3.479392 4.100140 3.986951 21 H 3.994950 4.382653 3.358591 3.220521 3.358621 22 O 2.962765 3.093640 3.123582 3.292443 3.605829 23 O 3.880870 4.562230 3.605750 4.070492 3.123526 6 7 8 9 10 6 H 0.000000 7 C 2.146258 0.000000 8 H 2.459023 1.088880 0.000000 9 C 4.008791 2.560054 3.542104 0.000000 10 H 4.538039 3.280488 4.223563 1.098793 0.000000 11 H 4.925003 3.325648 4.212760 1.098315 1.746825 12 C 3.491057 1.514975 2.219459 1.558226 2.181293 13 H 3.862173 2.129353 2.587457 2.181288 2.278668 14 H 4.290939 2.156653 2.505935 2.204561 2.897362 15 C 3.689794 3.850031 4.237321 4.765821 5.756073 16 C 3.450843 2.309197 2.708835 3.203096 4.282043 17 C 3.918261 3.018300 3.754704 2.847027 3.896877 18 H 4.710960 4.847395 5.128604 5.721863 6.740844 19 H 4.100066 2.526300 2.644103 3.448801 4.497902 20 H 4.847842 3.704096 4.485734 2.776818 3.756785 21 H 3.220552 3.995052 4.382736 5.096100 5.979742 22 O 4.070562 3.881005 4.562318 3.962494 4.918921 23 O 3.292367 2.962817 3.093661 4.391305 5.425331 11 12 13 14 15 11 H 0.000000 12 C 2.204556 0.000000 13 H 2.897285 1.098795 0.000000 14 H 2.344833 1.098317 1.746820 0.000000 15 C 4.986236 4.765830 5.756130 4.986158 0.000000 16 C 3.331244 2.847074 3.896941 2.802735 2.259958 17 C 2.802787 3.203043 4.282005 3.331116 2.259974 18 H 5.811360 5.721861 6.740881 5.811263 1.100869 19 H 3.427673 2.776769 3.756716 2.335105 3.208662 20 H 2.335227 3.448792 4.497891 3.427556 3.208644 21 H 5.508061 5.096118 5.979830 5.508001 1.097055 22 O 4.025869 4.391340 5.425406 4.647349 1.423754 23 O 4.647419 3.962462 4.918922 4.025771 1.423771 16 17 18 19 20 16 C 0.000000 17 C 1.382313 0.000000 18 H 3.011362 3.011406 0.000000 19 H 1.080823 2.208976 3.787401 0.000000 20 H 2.208941 1.080828 3.787391 2.684857 0.000000 21 H 2.996229 2.996226 1.801991 3.988755 3.988749 22 O 2.260248 1.389508 2.073236 3.251008 2.096732 23 O 1.389478 2.260255 2.073251 2.096729 3.250984 21 22 23 21 H 0.000000 22 O 2.070172 0.000000 23 O 2.070165 2.299078 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091917 1.366530 0.293749 2 1 0 -0.952306 2.445253 0.243492 3 6 0 -0.795395 0.705703 1.472240 4 1 0 -0.348618 1.245913 2.303586 5 6 0 -0.795430 -0.705787 1.472192 6 1 0 -0.348655 -1.246067 2.303495 7 6 0 -1.092046 -1.366542 0.293699 8 1 0 -0.952426 -2.445259 0.243351 9 6 0 -2.083253 0.779163 -0.689835 10 1 0 -3.085440 1.139385 -0.419266 11 1 0 -1.895879 1.172512 -1.698033 12 6 0 -2.083269 -0.779064 -0.689914 13 1 0 -3.085499 -1.139284 -0.419493 14 1 0 -1.895808 -1.172320 -1.698134 15 6 0 2.507156 -0.000025 0.327058 16 6 0 0.753188 -0.691137 -0.919285 17 6 0 0.753154 0.691176 -0.919217 18 1 0 3.547211 -0.000051 -0.033771 19 1 0 0.432990 -1.342407 -1.720221 20 1 0 0.433051 1.342450 -1.720195 21 1 0 2.487852 -0.000048 1.423944 22 8 0 1.826936 1.149527 -0.165798 23 8 0 1.826866 -1.149551 -0.165812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294202 1.0021228 0.9342735 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 648.8471174870 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000137 0.002192 0.000046 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276986 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -0.000056196 0.000021456 0.000092689 2 1 0.000003731 -0.000012992 -0.000035386 3 6 -0.000112912 0.000067411 -0.000101056 4 1 0.000006495 0.000015716 -0.000027105 5 6 -0.000115393 -0.000066218 -0.000096380 6 1 0.000005068 -0.000016145 -0.000026625 7 6 -0.000049965 -0.000024999 0.000088117 8 1 0.000001305 0.000012462 -0.000033699 9 6 0.000072197 -0.000079072 -0.000036265 10 1 0.000041605 -0.000015371 0.000016539 11 1 -0.000024751 -0.000015155 0.000009483 12 6 0.000066770 0.000080871 -0.000036038 13 1 0.000042165 0.000015201 0.000016447 14 1 -0.000024736 0.000015415 0.000009882 15 6 0.000012881 -0.000002362 0.000305976 16 6 0.000085057 0.000199724 -0.000083905 17 6 0.000099003 -0.000198252 -0.000093118 18 1 -0.000007694 -0.000000300 -0.000180859 19 1 -0.000047773 -0.000072089 0.000103803 20 1 -0.000049504 0.000072591 0.000105994 21 1 0.000162610 0.000000008 -0.000376381 22 8 -0.000060998 -0.000156523 0.000189522 23 8 -0.000048966 0.000158624 0.000188365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376381 RMS 0.000099623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371259 RMS 0.000069669 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 0.01497 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02831 0.03215 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05472 0.07197 0.07203 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14568 0.18639 0.18998 Eigenvalues --- 0.23517 0.25512 0.25891 0.26094 0.28656 Eigenvalues --- 0.29780 0.29950 0.30414 0.31513 0.31906 Eigenvalues --- 0.32072 0.32721 0.33949 0.35268 0.35271 Eigenvalues --- 0.35973 0.36063 0.37482 0.38791 0.39109 Eigenvalues --- 0.41535 0.41720 0.43838 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D82 1 -0.56184 -0.56182 -0.17442 0.17436 0.15278 D79 R21 D30 D4 D35 1 -0.15273 0.12461 -0.11763 0.11762 0.11190 RFO step: Lambda0=2.224773663D-07 Lambda=-1.56762396D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03950874 RMS(Int)= 0.00176723 Iteration 2 RMS(Cart)= 0.00213105 RMS(Int)= 0.00050098 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00050098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R2 2.61402 -0.00015 0.00000 -0.00016 -0.00024 2.61378 R3 2.86291 -0.00005 0.00000 -0.00025 -0.00014 2.86277 R4 4.36346 0.00002 0.00000 -0.00046 -0.00050 4.36296 R5 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R6 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R7 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05465 R8 2.61399 -0.00015 0.00000 0.00015 0.00007 2.61406 R9 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R10 2.86289 -0.00005 0.00000 -0.00003 0.00009 2.86297 R11 4.36375 0.00002 0.00000 -0.00562 -0.00566 4.35809 R12 2.07642 -0.00004 0.00000 -0.00015 -0.00015 2.07627 R13 2.07552 -0.00002 0.00000 0.00010 0.00010 2.07561 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R15 2.07642 -0.00004 0.00000 -0.00020 -0.00020 2.07623 R16 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07558 R17 2.08034 0.00006 0.00000 0.00403 0.00403 2.08437 R18 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R19 2.69051 -0.00011 0.00000 -0.00252 -0.00261 2.68789 R20 2.69054 -0.00012 0.00000 -0.00291 -0.00299 2.68755 R21 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R22 2.04246 -0.00002 0.00000 0.00061 0.00061 2.04307 R23 2.62573 0.00005 0.00000 0.00038 0.00042 2.62616 R24 2.04247 -0.00002 0.00000 0.00049 0.00049 2.04296 R25 2.62579 0.00005 0.00000 -0.00031 -0.00028 2.62551 A1 2.07728 0.00002 0.00000 0.00000 -0.00011 2.07717 A2 2.02419 0.00000 0.00000 -0.00083 -0.00069 2.02351 A3 1.73458 0.00000 0.00000 0.00164 0.00168 1.73626 A4 2.10386 -0.00002 0.00000 0.00103 0.00100 2.10485 A5 1.70775 0.00006 0.00000 -0.00357 -0.00345 1.70430 A6 1.63927 -0.00007 0.00000 0.00161 0.00144 1.64071 A7 2.09677 -0.00003 0.00000 0.00032 0.00028 2.09705 A8 2.06882 0.00000 0.00000 0.00001 0.00009 2.06891 A9 2.09070 0.00002 0.00000 0.00043 0.00037 2.09107 A10 2.09069 0.00002 0.00000 0.00052 0.00046 2.09116 A11 2.06884 0.00000 0.00000 -0.00033 -0.00025 2.06859 A12 2.09677 -0.00003 0.00000 0.00047 0.00043 2.09719 A13 2.07729 0.00002 0.00000 -0.00017 -0.00028 2.07702 A14 2.10390 -0.00002 0.00000 0.00035 0.00031 2.10422 A15 1.70768 0.00006 0.00000 -0.00237 -0.00225 1.70544 A16 2.02421 0.00000 0.00000 -0.00100 -0.00085 2.02336 A17 1.73453 0.00000 0.00000 0.00172 0.00175 1.73628 A18 1.63921 -0.00007 0.00000 0.00275 0.00258 1.64179 A19 1.88583 -0.00003 0.00000 0.00016 0.00017 1.88600 A20 1.92355 0.00002 0.00000 -0.00023 -0.00022 1.92333 A21 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A22 1.83820 0.00001 0.00000 -0.00018 -0.00019 1.83801 A23 1.90481 0.00000 0.00000 0.00026 0.00025 1.90506 A24 1.93702 -0.00001 0.00000 -0.00001 0.00003 1.93705 A25 1.96898 0.00001 0.00000 0.00001 -0.00003 1.96894 A26 1.88585 -0.00003 0.00000 -0.00008 -0.00007 1.88578 A27 1.92355 0.00002 0.00000 -0.00018 -0.00017 1.92338 A28 1.90480 0.00000 0.00000 0.00036 0.00034 1.90515 A29 1.93703 -0.00001 0.00000 -0.00010 -0.00006 1.93697 A30 1.83819 0.00001 0.00000 0.00001 0.00000 1.83819 A31 1.92233 0.00000 0.00000 -0.00066 -0.00070 1.92163 A32 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A33 1.91551 -0.00001 0.00000 0.00208 0.00272 1.91823 A34 1.91529 0.00006 0.00000 -0.00218 -0.00147 1.91382 A35 1.91526 0.00006 0.00000 -0.00181 -0.00110 1.91417 A36 1.87945 -0.00010 0.00000 0.00053 -0.00219 1.87726 A37 1.86757 0.00000 0.00000 0.00079 0.00081 1.86838 A38 1.54708 -0.00014 0.00000 -0.00010 -0.00022 1.54686 A39 1.80917 0.00017 0.00000 -0.00673 -0.00620 1.80298 A40 2.21755 0.00008 0.00000 0.00037 0.00061 2.21816 A41 1.90700 -0.00006 0.00000 -0.00095 -0.00184 1.90517 A42 2.01747 -0.00004 0.00000 0.00380 0.00427 2.02174 A43 1.86766 0.00000 0.00000 -0.00059 -0.00057 1.86710 A44 1.54720 -0.00014 0.00000 -0.00192 -0.00202 1.54517 A45 1.80923 0.00017 0.00000 -0.00694 -0.00641 1.80282 A46 2.21748 0.00009 0.00000 0.00135 0.00159 2.21907 A47 1.90697 -0.00005 0.00000 -0.00049 -0.00140 1.90557 A48 2.01743 -0.00004 0.00000 0.00434 0.00481 2.02224 A49 1.86562 0.00011 0.00000 0.00166 -0.00182 1.86379 A50 1.86561 0.00010 0.00000 0.00173 -0.00170 1.86391 D1 -0.09182 -0.00001 0.00000 0.00190 0.00192 -0.08991 D2 -2.98591 0.00000 0.00000 -0.00154 -0.00148 -2.98739 D3 -2.80332 -0.00002 0.00000 0.00159 0.00155 -2.80177 D4 0.58578 0.00000 0.00000 -0.00186 -0.00185 0.58393 D5 1.74685 0.00003 0.00000 0.00166 0.00175 1.74859 D6 -1.14724 0.00004 0.00000 -0.00179 -0.00165 -1.14889 D7 -1.17163 -0.00002 0.00000 0.00254 0.00254 -1.16909 D8 0.82834 -0.00002 0.00000 0.00229 0.00230 0.83064 D9 3.00423 -0.00001 0.00000 0.00210 0.00214 3.00637 D10 1.55234 -0.00001 0.00000 0.00302 0.00302 1.55536 D11 -2.73088 -0.00001 0.00000 0.00277 0.00278 -2.72811 D12 -0.55499 0.00000 0.00000 0.00259 0.00262 -0.55237 D13 -2.95935 0.00002 0.00000 0.00001 0.00004 -2.95931 D14 -0.95938 0.00002 0.00000 -0.00024 -0.00021 -0.95959 D15 1.21651 0.00003 0.00000 -0.00043 -0.00037 1.21614 D16 3.10932 0.00000 0.00000 0.00161 0.00138 3.11070 D17 -0.93043 0.00004 0.00000 0.00222 0.00221 -0.92822 D18 1.09474 -0.00002 0.00000 0.00556 0.00608 1.10081 D19 0.99271 -0.00003 0.00000 0.00217 0.00201 0.99472 D20 -3.04703 0.00001 0.00000 0.00278 0.00284 -3.04419 D21 -1.02187 -0.00005 0.00000 0.00613 0.00671 -1.01516 D22 -1.12919 -0.00001 0.00000 0.00138 0.00127 -1.12792 D23 1.11425 0.00003 0.00000 0.00198 0.00210 1.11634 D24 3.13941 -0.00003 0.00000 0.00533 0.00597 -3.13781 D25 2.89494 -0.00002 0.00000 0.00348 0.00343 2.89837 D26 -0.00006 0.00000 0.00000 0.00047 0.00047 0.00041 D27 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D28 -2.89503 0.00002 0.00000 -0.00295 -0.00290 -2.89793 D29 2.98584 0.00000 0.00000 0.00254 0.00248 2.98832 D30 -0.58565 0.00000 0.00000 0.00015 0.00014 -0.58551 D31 1.14727 -0.00004 0.00000 0.00202 0.00187 1.14914 D32 0.09172 0.00001 0.00000 -0.00048 -0.00049 0.09123 D33 2.80342 0.00002 0.00000 -0.00287 -0.00283 2.80059 D34 -1.74685 -0.00003 0.00000 -0.00101 -0.00110 -1.74795 D35 0.55481 0.00000 0.00000 0.00082 0.00079 0.55561 D36 -1.55252 0.00001 0.00000 0.00042 0.00043 -1.55208 D37 2.73071 0.00001 0.00000 0.00056 0.00056 2.73127 D38 -3.00421 0.00001 0.00000 -0.00131 -0.00135 -3.00556 D39 1.17165 0.00002 0.00000 -0.00171 -0.00171 1.16993 D40 -0.82832 0.00002 0.00000 -0.00158 -0.00158 -0.82990 D41 -1.21658 -0.00003 0.00000 0.00186 0.00179 -1.21479 D42 2.95928 -0.00001 0.00000 0.00146 0.00143 2.96071 D43 0.95931 -0.00002 0.00000 0.00159 0.00156 0.96087 D44 -0.99274 0.00003 0.00000 -0.00082 -0.00067 -0.99341 D45 3.04699 -0.00001 0.00000 -0.00134 -0.00141 3.04558 D46 1.02182 0.00005 0.00000 -0.00462 -0.00520 1.01662 D47 -3.10933 0.00000 0.00000 -0.00044 -0.00021 -3.10954 D48 0.93040 -0.00004 0.00000 -0.00096 -0.00095 0.92945 D49 -1.09477 0.00001 0.00000 -0.00424 -0.00474 -1.09951 D50 1.12919 0.00001 0.00000 -0.00030 -0.00019 1.12899 D51 -1.11427 -0.00003 0.00000 -0.00082 -0.00094 -1.11521 D52 -3.13944 0.00002 0.00000 -0.00410 -0.00473 3.13902 D53 0.00010 0.00000 0.00000 -0.00200 -0.00200 -0.00190 D54 2.09657 -0.00002 0.00000 -0.00185 -0.00187 2.09470 D55 -2.16842 -0.00003 0.00000 -0.00169 -0.00170 -2.17012 D56 -2.09636 0.00002 0.00000 -0.00238 -0.00236 -2.09872 D57 0.00011 0.00000 0.00000 -0.00223 -0.00223 -0.00212 D58 2.01831 0.00000 0.00000 -0.00207 -0.00206 2.01625 D59 2.16861 0.00003 0.00000 -0.00231 -0.00230 2.16631 D60 -2.01810 0.00000 0.00000 -0.00216 -0.00217 -2.02027 D61 0.00010 0.00000 0.00000 -0.00200 -0.00200 -0.00191 D62 2.09938 -0.00019 0.00000 -0.13461 -0.13500 1.96439 D63 -2.06904 -0.00016 0.00000 -0.13551 -0.13508 -2.20413 D64 0.01496 -0.00011 0.00000 -0.13861 -0.13852 -0.12356 D65 -2.09931 0.00019 0.00000 0.13373 0.13411 -1.96520 D66 2.06913 0.00016 0.00000 0.13438 0.13395 2.20308 D67 -0.01489 0.00010 0.00000 0.13772 0.13763 0.12274 D68 0.00002 0.00000 0.00000 -0.00078 -0.00078 -0.00076 D69 -1.77217 0.00015 0.00000 0.00164 0.00166 -1.77051 D70 1.94824 0.00018 0.00000 -0.00935 -0.00913 1.93911 D71 1.77201 -0.00014 0.00000 -0.00009 -0.00011 1.77190 D72 -0.00018 0.00000 0.00000 0.00233 0.00233 0.00214 D73 -2.56296 0.00003 0.00000 -0.00866 -0.00846 -2.57141 D74 -1.94810 -0.00018 0.00000 0.00707 0.00684 -1.94126 D75 2.56289 -0.00003 0.00000 0.00949 0.00928 2.57217 D76 0.00012 0.00000 0.00000 -0.00150 -0.00150 -0.00139 D77 -1.97714 -0.00013 0.00000 -0.08237 -0.08221 -2.05935 D78 0.00923 -0.00006 0.00000 -0.08517 -0.08507 -0.07583 D79 2.64580 -0.00005 0.00000 -0.07996 -0.08005 2.56576 D80 1.97707 0.00013 0.00000 0.08326 0.08309 2.06017 D81 -0.00942 0.00007 0.00000 0.08754 0.08743 0.07801 D82 -2.64572 0.00005 0.00000 0.07882 0.07890 -2.56682 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301502 0.001800 NO RMS Displacement 0.039394 0.001200 NO Predicted change in Energy=-9.028874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095428 1.366591 0.356390 2 1 0 -0.959658 2.445626 0.301605 3 6 0 -0.758919 0.706558 1.524392 4 1 0 -0.287740 1.247801 2.341239 5 6 0 -0.757865 -0.704739 1.525048 6 1 0 -0.285933 -1.244593 2.342365 7 6 0 -1.093001 -1.366048 0.357196 8 1 0 -0.956455 -2.445053 0.303608 9 6 0 -2.116911 0.778111 -0.595045 10 1 0 -3.110164 1.138666 -0.294017 11 1 0 -1.960964 1.170495 -1.609012 12 6 0 -2.116599 -0.779800 -0.593514 13 1 0 -3.109017 -1.140241 -0.289687 14 1 0 -1.962424 -1.174022 -1.607020 15 6 0 2.554266 -0.000100 0.197131 16 6 0 0.712144 -0.691299 -0.909586 17 6 0 0.712784 0.691001 -0.910263 18 1 0 3.526641 0.000059 -0.323538 19 1 0 0.368075 -1.343549 -1.700198 20 1 0 0.367880 1.343545 -1.700188 21 1 0 2.708012 0.000067 1.282006 22 8 0 1.802932 1.147332 -0.179745 23 8 0 1.803303 -1.147516 -0.179851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088922 0.000000 3 C 1.383153 2.135383 0.000000 4 H 2.146182 2.458936 1.087287 0.000000 5 C 2.402107 3.385607 1.411298 2.167856 0.000000 6 H 3.379003 4.270401 2.167899 2.492395 1.087276 7 C 2.732640 3.814411 2.402010 3.378917 1.383302 8 H 3.814542 4.890681 3.385556 4.270397 2.135427 9 C 1.514914 2.218968 2.518189 3.491166 2.922438 10 H 2.129352 2.586036 3.003611 3.862973 3.498635 11 H 2.156480 2.505799 3.387974 4.290703 3.845293 12 C 2.559707 3.541627 2.921999 4.008574 2.517954 13 H 3.279659 4.222299 3.496357 4.536972 3.001806 14 H 3.325864 4.213103 3.845874 4.925296 3.388368 15 C 3.900446 4.282541 3.638431 3.772460 3.637319 16 C 3.017437 3.755291 3.168956 3.915066 2.844038 17 C 2.308780 2.710055 2.844943 3.447223 3.168855 18 H 4.867570 5.147668 4.720171 4.817406 4.719216 19 H 3.703546 4.486417 3.983847 4.845452 3.475346 20 H 2.524147 2.642748 3.474672 4.095380 3.983079 21 H 4.146120 4.515944 3.546476 3.413700 3.545156 22 O 2.955673 3.090173 3.108286 3.276639 3.590845 23 O 3.874394 4.558116 3.592634 4.057819 3.108426 6 7 8 9 10 6 H 0.000000 7 C 2.146394 0.000000 8 H 2.459112 1.088930 0.000000 9 C 4.009013 2.559799 3.541613 0.000000 10 H 4.539462 3.281252 4.223584 1.098713 0.000000 11 H 4.924607 3.324663 4.211810 1.098368 1.746678 12 C 3.490953 1.515020 2.218971 1.557912 2.181143 13 H 3.861138 2.129264 2.586128 2.181191 2.278912 14 H 4.291066 2.156598 2.505593 2.204264 2.896517 15 C 3.770613 3.897947 4.279520 4.801359 5.798602 16 C 3.446372 2.306203 2.707714 3.203382 4.282259 17 C 3.914531 3.016416 3.754288 2.848530 3.898089 18 H 4.815799 4.865258 5.144903 5.703398 6.733831 19 H 4.096319 2.523513 2.642524 3.449342 4.498543 20 H 4.844396 3.702554 4.485816 2.777633 3.757138 21 H 3.411341 4.143579 4.512670 5.235318 6.134446 22 O 4.055330 3.871927 4.555555 3.959036 4.914432 23 O 3.276569 2.953769 3.087653 4.387311 5.420500 11 12 13 14 15 11 H 0.000000 12 C 2.204339 0.000000 13 H 2.897955 1.098691 0.000000 14 H 2.344518 1.098351 1.746764 0.000000 15 C 5.001974 4.801044 5.797386 5.003353 0.000000 16 C 3.331814 2.847722 3.897062 2.805842 2.257430 17 C 2.804834 3.204527 4.283074 3.334743 2.257210 18 H 5.756402 5.703264 6.733007 5.758091 1.103000 19 H 3.428288 2.777799 3.757798 2.338514 3.191260 20 H 2.337044 3.450502 4.499725 3.431784 3.191471 21 H 5.614910 5.234753 6.132564 5.615864 1.095715 22 O 4.026196 4.387227 5.419623 4.647978 1.422371 23 O 4.646007 3.958782 4.913553 4.027184 1.422190 16 17 18 19 20 16 C 0.000000 17 C 1.382300 0.000000 18 H 2.956826 2.956254 0.000000 19 H 1.081147 2.209573 3.698244 0.000000 20 H 2.210014 1.081089 3.698363 2.687095 0.000000 21 H 3.043773 3.043743 1.802200 4.021709 4.021770 22 O 2.258994 1.389359 2.075593 3.251935 2.099910 23 O 1.389703 2.258955 2.075444 2.099943 3.252268 21 22 23 21 H 0.000000 22 O 2.066907 0.000000 23 O 2.066995 2.294848 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101143 1.366531 0.289279 2 1 0 -0.963471 2.445570 0.239558 3 6 0 -0.811375 0.706976 1.470013 4 1 0 -0.373235 1.248594 2.304803 5 6 0 -0.810119 -0.704321 1.471225 6 1 0 -0.371070 -1.243799 2.306910 7 6 0 -1.098307 -1.366108 0.291178 8 1 0 -0.959557 -2.445108 0.243473 9 6 0 -2.083773 0.777529 -0.701922 10 1 0 -3.088300 1.138017 -0.440876 11 1 0 -1.887577 1.169577 -1.709006 12 6 0 -2.083270 -0.780381 -0.699811 13 1 0 -3.086957 -1.140888 -0.435672 14 1 0 -1.888734 -1.174938 -1.706218 15 6 0 2.552221 0.000427 0.276197 16 6 0 0.755814 -0.691494 -0.902852 17 6 0 0.756256 0.690806 -0.904008 18 1 0 3.544587 0.000571 -0.205279 19 1 0 0.443654 -1.344088 -1.706318 20 1 0 0.443023 1.343007 -1.707297 21 1 0 2.662579 0.001010 1.366340 22 8 0 1.816328 1.147592 -0.130761 23 8 0 1.817076 -1.147256 -0.130015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399834 0.9974963 0.9283988 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 648.5643665427 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000434 0.000518 -0.000168 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424709 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000006630 0.000063146 0.000114747 2 1 0.000024882 -0.000010263 -0.000005201 3 6 -0.000111618 0.000179705 -0.000113816 4 1 0.000129969 -0.000003501 -0.000060562 5 6 -0.000102375 -0.000195456 -0.000161656 6 1 0.000138053 0.000005189 -0.000062914 7 6 -0.000046032 -0.000039877 0.000169214 8 1 0.000046189 0.000015071 -0.000019050 9 6 0.000184965 -0.000076181 -0.000064909 10 1 0.000008262 0.000024396 0.000032643 11 1 0.000008332 -0.000021946 0.000007058 12 6 0.000228573 0.000068495 -0.000068035 13 1 0.000003693 -0.000023453 0.000033919 14 1 0.000007795 0.000021140 0.000004782 15 6 0.000051341 0.000025988 0.000164851 16 6 -0.000050984 -0.000045694 -0.000627216 17 6 -0.000193598 0.000037934 -0.000554525 18 1 -0.000222835 0.000003879 -0.000314118 19 1 -0.000203116 0.000014982 0.000091769 20 1 -0.000184554 -0.000020553 0.000070808 21 1 -0.000089084 -0.000003805 -0.000217071 22 8 0.000235445 0.000459380 0.000786615 23 8 0.000130067 -0.000478575 0.000792667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792667 RMS 0.000214234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469308 RMS 0.000107021 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 0.01497 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02831 0.03216 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07547 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09506 0.10037 0.10656 0.10964 0.11805 Eigenvalues --- 0.11873 0.12668 0.14567 0.18627 0.18988 Eigenvalues --- 0.23389 0.25510 0.25891 0.25955 0.28656 Eigenvalues --- 0.29607 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32029 0.32720 0.33947 0.35268 0.35270 Eigenvalues --- 0.35973 0.36063 0.37398 0.38791 0.39096 Eigenvalues --- 0.41532 0.41658 0.43836 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D79 1 -0.56177 -0.56168 -0.17484 0.17473 -0.15238 D82 R21 D4 D30 D12 1 0.15234 0.12437 0.11769 -0.11766 -0.11197 RFO step: Lambda0=5.699072089D-09 Lambda=-4.53100504D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05914691 RMS(Int)= 0.03282749 Iteration 2 RMS(Cart)= 0.04448820 RMS(Int)= 0.00460193 Iteration 3 RMS(Cart)= 0.00275126 RMS(Int)= 0.00389576 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00389576 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00389576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 -0.00001 0.00000 0.00021 0.00021 2.05798 R2 2.61378 -0.00014 0.00000 0.00011 -0.00036 2.61342 R3 2.86277 -0.00009 0.00000 0.00007 0.00097 2.86375 R4 4.36296 -0.00028 0.00000 -0.04250 -0.04286 4.32010 R5 2.05467 0.00001 0.00000 -0.00094 -0.00094 2.05373 R6 2.66697 0.00020 0.00000 -0.00036 -0.00132 2.66565 R7 2.05465 0.00001 0.00000 -0.00075 -0.00075 2.05391 R8 2.61406 -0.00017 0.00000 -0.00252 -0.00298 2.61108 R9 2.05778 -0.00001 0.00000 0.00005 0.00005 2.05783 R10 2.86297 -0.00011 0.00000 -0.00169 -0.00081 2.86216 R11 4.35809 -0.00028 0.00000 0.00161 0.00119 4.35928 R12 2.07627 0.00001 0.00000 -0.00008 -0.00008 2.07619 R13 2.07561 -0.00001 0.00000 0.00008 0.00008 2.07570 R14 2.94403 0.00002 0.00000 -0.00048 0.00182 2.94585 R15 2.07623 0.00001 0.00000 0.00033 0.00033 2.07656 R16 2.07558 -0.00001 0.00000 0.00028 0.00028 2.07586 R17 2.08437 -0.00005 0.00000 0.00947 0.00947 2.09383 R18 2.07060 -0.00023 0.00000 -0.00723 -0.00723 2.06337 R19 2.68789 0.00005 0.00000 -0.00667 -0.00714 2.68075 R20 2.68755 0.00009 0.00000 -0.00332 -0.00416 2.68339 R21 2.61217 0.00020 0.00000 0.00171 0.00119 2.61336 R22 2.04307 -0.00001 0.00000 0.00081 0.00081 2.04388 R23 2.62616 0.00041 0.00000 0.00425 0.00428 2.63043 R24 2.04296 -0.00001 0.00000 0.00178 0.00178 2.04474 R25 2.62551 0.00047 0.00000 0.01011 0.01060 2.63611 A1 2.07717 0.00001 0.00000 -0.00152 -0.00222 2.07496 A2 2.02351 0.00004 0.00000 -0.00106 0.00004 2.02354 A3 1.73626 0.00000 0.00000 0.00080 0.00108 1.73734 A4 2.10485 -0.00001 0.00000 0.00071 0.00035 2.10520 A5 1.70430 -0.00004 0.00000 -0.00635 -0.00554 1.69876 A6 1.64071 -0.00005 0.00000 0.01043 0.00919 1.64991 A7 2.09705 -0.00003 0.00000 0.00047 0.00018 2.09723 A8 2.06891 0.00001 0.00000 -0.00148 -0.00086 2.06805 A9 2.09107 0.00001 0.00000 -0.00016 -0.00058 2.09050 A10 2.09116 0.00000 0.00000 -0.00090 -0.00132 2.08984 A11 2.06859 0.00002 0.00000 0.00129 0.00193 2.07052 A12 2.09719 -0.00003 0.00000 -0.00062 -0.00092 2.09627 A13 2.07702 0.00001 0.00000 -0.00001 -0.00078 2.07623 A14 2.10422 0.00000 0.00000 0.00560 0.00520 2.10942 A15 1.70544 -0.00004 0.00000 -0.01644 -0.01562 1.68981 A16 2.02336 0.00003 0.00000 0.00053 0.00163 2.02498 A17 1.73628 -0.00001 0.00000 0.00060 0.00090 1.73718 A18 1.64179 -0.00005 0.00000 0.00186 0.00061 1.64240 A19 1.88600 -0.00004 0.00000 0.00003 0.00011 1.88611 A20 1.92333 0.00000 0.00000 -0.00109 -0.00100 1.92233 A21 1.96894 0.00003 0.00000 -0.00020 -0.00049 1.96844 A22 1.83801 0.00001 0.00000 0.00067 0.00063 1.83864 A23 1.90506 0.00000 0.00000 0.00123 0.00114 1.90620 A24 1.93705 -0.00001 0.00000 -0.00053 -0.00027 1.93678 A25 1.96894 0.00004 0.00000 -0.00010 -0.00043 1.96852 A26 1.88578 -0.00004 0.00000 0.00141 0.00152 1.88730 A27 1.92338 0.00000 0.00000 -0.00113 -0.00104 1.92234 A28 1.90515 -0.00001 0.00000 0.00038 0.00030 1.90545 A29 1.93697 -0.00001 0.00000 0.00016 0.00043 1.93739 A30 1.83819 0.00002 0.00000 -0.00070 -0.00074 1.83744 A31 1.92163 0.00022 0.00000 0.00796 0.00765 1.92927 A32 1.91822 -0.00018 0.00000 0.00559 0.01011 1.92833 A33 1.91823 -0.00018 0.00000 0.00553 0.01007 1.92831 A34 1.91382 -0.00014 0.00000 -0.00434 0.00169 1.91552 A35 1.91417 -0.00014 0.00000 -0.00760 -0.00155 1.91262 A36 1.87726 0.00041 0.00000 -0.00754 -0.02911 1.84815 A37 1.86838 0.00001 0.00000 -0.00466 -0.00434 1.86405 A38 1.54686 -0.00002 0.00000 -0.00941 -0.00983 1.53704 A39 1.80298 -0.00020 0.00000 -0.03163 -0.02727 1.77571 A40 2.21816 -0.00001 0.00000 0.00787 0.00916 2.22731 A41 1.90517 0.00006 0.00000 -0.00337 -0.01070 1.89447 A42 2.02174 0.00005 0.00000 0.02058 0.02400 2.04574 A43 1.86710 0.00001 0.00000 0.00666 0.00686 1.87396 A44 1.54517 -0.00001 0.00000 0.00546 0.00493 1.55011 A45 1.80282 -0.00018 0.00000 -0.02947 -0.02490 1.77792 A46 2.21907 -0.00002 0.00000 -0.00021 0.00122 2.22028 A47 1.90557 0.00005 0.00000 -0.00729 -0.01412 1.89145 A48 2.02224 0.00006 0.00000 0.01620 0.01985 2.04209 A49 1.86379 -0.00027 0.00000 -0.01832 -0.04390 1.81990 A50 1.86391 -0.00027 0.00000 -0.01936 -0.04587 1.81803 D1 -0.08991 -0.00003 0.00000 -0.00923 -0.00916 -0.09907 D2 -2.98739 0.00001 0.00000 -0.00385 -0.00338 -2.99077 D3 -2.80177 -0.00013 0.00000 -0.00404 -0.00437 -2.80614 D4 0.58393 -0.00009 0.00000 0.00135 0.00140 0.58534 D5 1.74859 -0.00005 0.00000 -0.01262 -0.01190 1.73669 D6 -1.14889 0.00000 0.00000 -0.00723 -0.00613 -1.15501 D7 -1.16909 -0.00002 0.00000 -0.00016 -0.00015 -1.16923 D8 0.83064 -0.00003 0.00000 0.00008 0.00014 0.83077 D9 3.00637 -0.00001 0.00000 -0.00159 -0.00135 3.00502 D10 1.55536 0.00007 0.00000 -0.00533 -0.00534 1.55002 D11 -2.72811 0.00007 0.00000 -0.00509 -0.00505 -2.73316 D12 -0.55237 0.00008 0.00000 -0.00676 -0.00654 -0.55891 D13 -2.95931 -0.00001 0.00000 -0.00623 -0.00611 -2.96542 D14 -0.95959 -0.00001 0.00000 -0.00599 -0.00582 -0.96541 D15 1.21614 0.00000 0.00000 -0.00767 -0.00731 1.20883 D16 3.11070 0.00000 0.00000 -0.00295 -0.00459 3.10611 D17 -0.92822 -0.00002 0.00000 0.00025 0.00007 -0.92815 D18 1.10081 0.00002 0.00000 0.01573 0.01949 1.12031 D19 0.99472 0.00000 0.00000 0.00019 -0.00102 0.99370 D20 -3.04419 -0.00002 0.00000 0.00339 0.00364 -3.04056 D21 -1.01516 0.00002 0.00000 0.01887 0.02306 -0.99210 D22 -1.12792 0.00002 0.00000 -0.00158 -0.00228 -1.13021 D23 1.11634 0.00000 0.00000 0.00162 0.00238 1.11872 D24 -3.13781 0.00005 0.00000 0.01710 0.02180 -3.11601 D25 2.89837 -0.00005 0.00000 -0.00564 -0.00602 2.89235 D26 0.00041 -0.00001 0.00000 -0.00448 -0.00447 -0.00406 D27 0.00003 0.00000 0.00000 -0.00037 -0.00037 -0.00034 D28 -2.89793 0.00004 0.00000 0.00080 0.00118 -2.89675 D29 2.98832 -0.00002 0.00000 -0.00396 -0.00443 2.98389 D30 -0.58551 0.00009 0.00000 0.01209 0.01206 -0.57344 D31 1.14914 0.00001 0.00000 0.00540 0.00424 1.15338 D32 0.09123 0.00002 0.00000 -0.00275 -0.00282 0.08841 D33 2.80059 0.00014 0.00000 0.01330 0.01367 2.81426 D34 -1.74795 0.00005 0.00000 0.00661 0.00585 -1.74210 D35 0.55561 -0.00008 0.00000 -0.01682 -0.01708 0.53853 D36 -1.55208 -0.00007 0.00000 -0.01820 -0.01822 -1.57031 D37 2.73127 -0.00007 0.00000 -0.01756 -0.01763 2.71364 D38 -3.00556 0.00002 0.00000 -0.00142 -0.00165 -3.00721 D39 1.16993 0.00003 0.00000 -0.00280 -0.00280 1.16714 D40 -0.82990 0.00004 0.00000 -0.00215 -0.00220 -0.83210 D41 -1.21479 -0.00001 0.00000 0.00030 -0.00003 -1.21481 D42 2.96071 0.00000 0.00000 -0.00107 -0.00117 2.95953 D43 0.96087 0.00001 0.00000 -0.00043 -0.00058 0.96029 D44 -0.99341 0.00000 0.00000 -0.00963 -0.00843 -1.00184 D45 3.04558 0.00002 0.00000 -0.01352 -0.01369 3.03189 D46 1.01662 -0.00002 0.00000 -0.02954 -0.03387 0.98275 D47 -3.10954 0.00001 0.00000 -0.00521 -0.00358 -3.11312 D48 0.92945 0.00002 0.00000 -0.00911 -0.00884 0.92061 D49 -1.09951 -0.00001 0.00000 -0.02512 -0.02902 -1.12853 D50 1.12899 -0.00002 0.00000 -0.00627 -0.00554 1.12345 D51 -1.11521 0.00000 0.00000 -0.01016 -0.01080 -1.12600 D52 3.13902 -0.00004 0.00000 -0.02617 -0.03098 3.10804 D53 -0.00190 0.00000 0.00000 0.01347 0.01345 0.01155 D54 2.09470 -0.00003 0.00000 0.01544 0.01530 2.11000 D55 -2.17012 -0.00002 0.00000 0.01491 0.01482 -2.15530 D56 -2.09872 0.00003 0.00000 0.01272 0.01285 -2.08588 D57 -0.00212 0.00000 0.00000 0.01469 0.01469 0.01257 D58 2.01625 0.00001 0.00000 0.01417 0.01421 2.03046 D59 2.16631 0.00002 0.00000 0.01147 0.01156 2.17787 D60 -2.02027 -0.00001 0.00000 0.01345 0.01341 -2.00687 D61 -0.00191 0.00000 0.00000 0.01292 0.01292 0.01102 D62 1.96439 -0.00021 0.00000 -0.36992 -0.37272 1.59167 D63 -2.20413 -0.00013 0.00000 -0.35927 -0.35553 -2.55966 D64 -0.12356 -0.00014 0.00000 -0.37527 -0.37314 -0.49670 D65 -1.96520 0.00022 0.00000 0.37685 0.37961 -1.58559 D66 2.20308 0.00014 0.00000 0.36833 0.36460 2.56768 D67 0.12274 0.00015 0.00000 0.38224 0.38006 0.50280 D68 -0.00076 0.00000 0.00000 0.00550 0.00550 0.00474 D69 -1.77051 0.00001 0.00000 -0.00727 -0.00745 -1.77797 D70 1.93911 -0.00018 0.00000 -0.02863 -0.02628 1.91283 D71 1.77190 -0.00003 0.00000 -0.00730 -0.00708 1.76482 D72 0.00214 -0.00001 0.00000 -0.02007 -0.02003 -0.01789 D73 -2.57141 -0.00021 0.00000 -0.04144 -0.03886 -2.61027 D74 -1.94126 0.00020 0.00000 0.04591 0.04367 -1.89759 D75 2.57217 0.00021 0.00000 0.03314 0.03072 2.60289 D76 -0.00139 0.00002 0.00000 0.01177 0.01189 0.01050 D77 -2.05935 -0.00002 0.00000 -0.22341 -0.21985 -2.27920 D78 -0.07583 -0.00008 0.00000 -0.24536 -0.24155 -0.31739 D79 2.56576 0.00009 0.00000 -0.20236 -0.20072 2.36503 D80 2.06017 0.00000 0.00000 0.21719 0.21389 2.27406 D81 0.07801 0.00006 0.00000 0.22683 0.22327 0.30128 D82 -2.56682 -0.00009 0.00000 0.21302 0.21194 -2.35488 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.686632 0.001800 NO RMS Displacement 0.100770 0.001200 NO Predicted change in Energy=-4.841485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116817 1.363682 0.359981 2 1 0 -0.977616 2.442709 0.311824 3 6 0 -0.820974 0.703863 1.538838 4 1 0 -0.369898 1.242731 2.367850 5 6 0 -0.825436 -0.706729 1.539810 6 1 0 -0.377282 -1.246721 2.369795 7 6 0 -1.129563 -1.368685 0.365719 8 1 0 -0.991015 -2.447724 0.317687 9 6 0 -2.110578 0.778939 -0.623401 10 1 0 -3.111850 1.140343 -0.351518 11 1 0 -1.922656 1.173849 -1.630992 12 6 0 -2.111012 -0.779934 -0.626306 13 1 0 -3.116259 -1.141045 -0.368267 14 1 0 -1.912242 -1.171859 -1.633074 15 6 0 2.609102 0.005798 0.130339 16 6 0 0.729775 -0.691610 -0.819988 17 6 0 0.722087 0.691300 -0.820098 18 1 0 3.384528 0.003297 -0.661111 19 1 0 0.417681 -1.353572 -1.616362 20 1 0 0.415228 1.343928 -1.626759 21 1 0 3.071362 0.008014 1.119546 22 8 0 1.763838 1.136838 -0.006349 23 8 0 1.764556 -1.128519 0.002148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089034 0.000000 3 C 1.382964 2.133937 0.000000 4 H 2.145706 2.456932 1.086788 0.000000 5 C 2.400729 3.383795 1.410600 2.166462 0.000000 6 H 3.376458 4.267030 2.166132 2.489463 1.086880 7 C 2.732402 3.814802 2.401435 3.377145 1.381726 8 H 3.813717 4.890455 3.384173 4.267132 2.133557 9 C 1.515429 2.219545 2.518729 3.491798 2.922034 10 H 2.129851 2.586722 3.002012 3.863126 3.495209 11 H 2.156243 2.505522 3.388571 4.290284 3.846355 12 C 2.560523 3.542613 2.924672 4.010938 2.519945 13 H 3.286605 4.228429 3.508429 4.550959 3.012849 14 H 3.321737 4.209662 3.843205 4.921022 3.385954 15 C 3.972286 4.340048 3.773140 3.925672 3.780258 16 C 3.004406 3.744348 3.149005 3.887579 2.826226 17 C 2.286100 2.690292 2.818825 3.414604 3.149361 18 H 4.812005 5.091722 4.797585 4.980614 4.803330 19 H 3.693791 4.480682 3.965173 4.820272 3.453284 20 H 2.508922 2.627820 3.458162 4.072292 3.971347 21 H 4.467171 4.793160 3.976216 3.863297 3.984032 22 O 2.912701 3.053212 3.042421 3.193879 3.534641 23 O 3.826411 4.513211 3.521933 3.971809 3.041442 6 7 8 9 10 6 H 0.000000 7 C 2.144090 0.000000 8 H 2.455652 1.088958 0.000000 9 C 4.008346 2.559890 3.542658 0.000000 10 H 4.536682 3.277059 4.221375 1.098672 0.000000 11 H 4.924798 3.328712 4.216764 1.098411 1.747100 12 C 3.492898 1.514590 2.219694 1.558876 2.182808 13 H 3.874293 2.130145 2.587394 2.182390 2.281454 14 H 4.287734 2.155574 2.506384 2.205536 2.903054 15 C 3.937316 3.990265 4.360701 4.841616 5.852236 16 C 3.421760 2.306830 2.709125 3.204492 4.281775 17 C 3.891010 3.013023 3.752699 2.840838 3.888481 18 H 4.990005 4.828429 5.109885 5.549706 6.602397 19 H 4.066059 2.514525 2.630996 3.453357 4.503003 20 H 4.828248 3.703325 4.487207 2.775903 3.756057 21 H 3.876936 4.484564 4.814201 5.521294 6.455874 22 O 3.988961 3.845497 4.532472 3.939535 4.887892 23 O 3.194871 2.926737 3.071326 4.364215 5.390005 11 12 13 14 15 11 H 0.000000 12 C 2.205026 0.000000 13 H 2.894460 1.098866 0.000000 14 H 2.345732 1.098497 1.746523 0.000000 15 C 5.000346 4.844519 5.860343 4.993902 0.000000 16 C 3.342612 2.848751 3.898464 2.805708 2.218417 17 C 2.808036 3.198209 4.277212 3.327459 2.221277 18 H 5.520603 5.551182 6.607232 5.511939 1.108010 19 H 3.444597 2.775529 3.753884 2.337058 3.114671 20 H 2.344066 3.448708 4.497810 3.427294 3.113048 21 H 5.819350 5.525021 6.466883 5.814234 1.091887 22 O 4.028780 4.367245 5.397692 4.635718 1.418594 23 O 4.643659 3.941636 4.894867 4.024260 1.419988 16 17 18 19 20 16 C 0.000000 17 C 1.382932 0.000000 18 H 2.748791 2.754490 0.000000 19 H 1.081576 2.215447 3.399379 0.000000 20 H 2.212066 1.082030 3.398016 2.697522 0.000000 21 H 3.119983 3.122209 1.807991 4.047361 4.047456 22 O 2.252669 1.394968 2.083331 3.256750 2.118339 23 O 1.391966 2.252681 2.084521 2.117615 3.253770 21 22 23 21 H 0.000000 22 O 2.061918 0.000000 23 O 2.061074 2.265373 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099500 1.364613 0.286986 2 1 0 -0.955965 2.443493 0.249395 3 6 0 -0.831059 0.695666 1.467256 4 1 0 -0.396213 1.227298 2.309507 5 6 0 -0.839897 -0.714877 1.458236 6 1 0 -0.411326 -1.262070 2.293829 7 6 0 -1.120803 -1.367671 0.273281 8 1 0 -0.984590 -2.446795 0.220662 9 6 0 -2.073731 0.789938 -0.721550 10 1 0 -3.079486 1.152684 -0.468663 11 1 0 -1.863013 1.191227 -1.722086 12 6 0 -2.078917 -0.768868 -0.735399 13 1 0 -3.090580 -1.128506 -0.501507 14 1 0 -1.859801 -1.154431 -1.740400 15 6 0 2.626278 -0.003700 0.127744 16 6 0 0.765631 -0.688400 -0.867519 17 6 0 0.762218 0.694496 -0.858092 18 1 0 3.418497 -0.003213 -0.646901 19 1 0 0.468655 -1.343799 -1.675024 20 1 0 0.474756 1.353702 -1.666547 21 1 0 3.067210 -0.009853 1.126623 22 8 0 1.787638 1.130994 -0.019094 23 8 0 1.781178 -1.134358 -0.026476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9698044 0.9967678 0.9246031 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 649.6488271376 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003573 0.000925 0.001414 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489926261 A.U. after 14 cycles NFock= 14 Conv=0.45D-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 -0.000142014 0.000150766 -0.000034446 2 1 -0.000036685 -0.000036574 -0.000131150 3 6 -0.000193023 0.000201076 0.000135639 4 1 0.000166281 -0.000014933 -0.000047837 5 6 -0.000287690 -0.000079669 0.000577851 6 1 0.000110716 0.000004746 -0.000033261 7 6 0.000252132 -0.000307367 -0.000459753 8 1 -0.000199279 -0.000000992 -0.000043718 9 6 0.000374558 -0.000418638 -0.000005515 10 1 0.000087562 -0.000018450 0.000095383 11 1 0.000017194 -0.000120433 0.000082850 12 6 0.000021895 0.000473152 0.000001255 13 1 0.000127021 0.000008487 0.000079162 14 1 0.000040521 0.000124695 0.000101434 15 6 -0.001610333 -0.000251684 0.003295329 16 6 -0.003412146 -0.001545857 -0.000343249 17 6 -0.001856884 0.001582870 -0.000745243 18 1 -0.002269404 -0.000088776 0.000294550 19 1 0.000111538 0.000012182 -0.000130914 20 1 -0.000028685 0.000054519 0.000021175 21 1 -0.000706764 0.000119509 0.000680127 22 8 0.004117432 0.002004800 -0.001655346 23 8 0.005316056 -0.001853431 -0.001734324 ------------------------------------------------------------------- Cartesian Forces: Max 0.005316056 RMS 0.001206940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002717649 RMS 0.000561670 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 0.00289 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02527 0.02832 0.03216 0.03479 Eigenvalues --- 0.03606 0.04079 0.04362 0.04639 0.05188 Eigenvalues --- 0.05188 0.05472 0.07196 0.07202 0.07503 Eigenvalues --- 0.07547 0.07930 0.08524 0.09186 0.09355 Eigenvalues --- 0.09513 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14557 0.18547 0.18957 Eigenvalues --- 0.22670 0.25196 0.25518 0.25888 0.28330 Eigenvalues --- 0.28656 0.29879 0.30408 0.31508 0.31775 Eigenvalues --- 0.31909 0.32732 0.33952 0.35262 0.35267 Eigenvalues --- 0.35972 0.36063 0.36914 0.38788 0.39038 Eigenvalues --- 0.41428 0.41518 0.43833 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D82 1 -0.56240 -0.56130 0.17509 -0.17475 0.15579 D79 R21 D30 D4 D12 1 -0.15486 0.12355 -0.11779 0.11777 -0.11205 RFO step: Lambda0=9.944470691D-06 Lambda=-1.72849964D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05533662 RMS(Int)= 0.00370240 Iteration 2 RMS(Cart)= 0.00445061 RMS(Int)= 0.00122964 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00122962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05798 -0.00004 0.00000 -0.00027 -0.00027 2.05770 R2 2.61342 0.00029 0.00000 -0.00019 -0.00037 2.61306 R3 2.86375 -0.00026 0.00000 -0.00193 -0.00163 2.86211 R4 4.32010 -0.00022 0.00000 0.02812 0.02803 4.34813 R5 2.05373 0.00003 0.00000 0.00054 0.00054 2.05428 R6 2.66565 0.00053 0.00000 0.00266 0.00231 2.66796 R7 2.05391 0.00002 0.00000 0.00039 0.00039 2.05429 R8 2.61108 0.00059 0.00000 0.00196 0.00180 2.61288 R9 2.05783 -0.00002 0.00000 -0.00012 -0.00012 2.05772 R10 2.86216 -0.00014 0.00000 -0.00046 -0.00018 2.86198 R11 4.35928 -0.00021 0.00000 -0.00243 -0.00256 4.35671 R12 2.07619 -0.00006 0.00000 0.00011 0.00011 2.07630 R13 2.07570 -0.00012 0.00000 -0.00031 -0.00031 2.07538 R14 2.94585 -0.00023 0.00000 -0.00342 -0.00268 2.94317 R15 2.07656 -0.00010 0.00000 -0.00027 -0.00027 2.07629 R16 2.07586 -0.00013 0.00000 -0.00035 -0.00035 2.07551 R17 2.09383 -0.00180 0.00000 -0.00759 -0.00759 2.08624 R18 2.06337 0.00032 0.00000 0.00361 0.00361 2.06698 R19 2.68075 -0.00024 0.00000 0.00432 0.00425 2.68500 R20 2.68339 -0.00062 0.00000 0.00140 0.00116 2.68455 R21 2.61336 0.00206 0.00000 0.00148 0.00129 2.61465 R22 2.04388 0.00006 0.00000 -0.00046 -0.00046 2.04342 R23 2.63043 0.00272 0.00000 0.00383 0.00380 2.63423 R24 2.04474 0.00003 0.00000 -0.00114 -0.00114 2.04360 R25 2.63611 0.00205 0.00000 -0.00184 -0.00168 2.63443 A1 2.07496 0.00012 0.00000 0.00279 0.00255 2.07751 A2 2.02354 0.00012 0.00000 -0.00035 0.00000 2.02354 A3 1.73734 -0.00011 0.00000 -0.00188 -0.00180 1.73554 A4 2.10520 -0.00023 0.00000 -0.00007 -0.00018 2.10501 A5 1.69876 0.00020 0.00000 0.00087 0.00115 1.69991 A6 1.64991 -0.00013 0.00000 -0.00481 -0.00521 1.64469 A7 2.09723 -0.00004 0.00000 -0.00036 -0.00046 2.09677 A8 2.06805 0.00006 0.00000 0.00061 0.00081 2.06886 A9 2.09050 -0.00002 0.00000 -0.00028 -0.00041 2.09008 A10 2.08984 0.00004 0.00000 0.00040 0.00026 2.09010 A11 2.07052 -0.00005 0.00000 -0.00139 -0.00118 2.06935 A12 2.09627 0.00001 0.00000 0.00021 0.00011 2.09638 A13 2.07623 0.00013 0.00000 0.00176 0.00150 2.07773 A14 2.10942 -0.00028 0.00000 -0.00251 -0.00262 2.10680 A15 1.68981 0.00018 0.00000 0.00764 0.00791 1.69772 A16 2.02498 0.00013 0.00000 -0.00195 -0.00158 2.02340 A17 1.73718 -0.00001 0.00000 -0.00061 -0.00052 1.73666 A18 1.64240 -0.00013 0.00000 -0.00068 -0.00109 1.64131 A19 1.88611 -0.00016 0.00000 -0.00109 -0.00106 1.88505 A20 1.92233 -0.00004 0.00000 0.00084 0.00087 1.92320 A21 1.96844 0.00030 0.00000 0.00123 0.00114 1.96959 A22 1.83864 0.00009 0.00000 -0.00012 -0.00013 1.83852 A23 1.90620 -0.00010 0.00000 -0.00067 -0.00070 1.90550 A24 1.93678 -0.00011 0.00000 -0.00035 -0.00026 1.93651 A25 1.96852 0.00022 0.00000 0.00109 0.00098 1.96949 A26 1.88730 -0.00013 0.00000 -0.00128 -0.00125 1.88605 A27 1.92234 -0.00004 0.00000 0.00016 0.00020 1.92253 A28 1.90545 -0.00006 0.00000 0.00013 0.00010 1.90555 A29 1.93739 -0.00008 0.00000 -0.00076 -0.00067 1.93672 A30 1.83744 0.00008 0.00000 0.00060 0.00058 1.83803 A31 1.92927 0.00120 0.00000 0.00290 0.00274 1.93202 A32 1.92833 -0.00160 0.00000 -0.01544 -0.01379 1.91454 A33 1.92831 -0.00169 0.00000 -0.01589 -0.01422 1.91408 A34 1.91552 -0.00019 0.00000 -0.00278 -0.00119 1.91433 A35 1.91262 -0.00006 0.00000 0.00061 0.00223 1.91484 A36 1.84815 0.00237 0.00000 0.03164 0.02495 1.87310 A37 1.86405 -0.00008 0.00000 0.00320 0.00332 1.86737 A38 1.53704 0.00033 0.00000 0.00751 0.00734 1.54437 A39 1.77571 0.00036 0.00000 0.01150 0.01280 1.78851 A40 2.22731 -0.00023 0.00000 -0.00601 -0.00556 2.22175 A41 1.89447 -0.00018 0.00000 0.00928 0.00694 1.90141 A42 2.04574 0.00013 0.00000 -0.01527 -0.01412 2.03162 A43 1.87396 -0.00015 0.00000 -0.00495 -0.00490 1.86906 A44 1.55011 0.00028 0.00000 -0.00248 -0.00270 1.54741 A45 1.77792 0.00014 0.00000 0.00709 0.00855 1.78648 A46 2.22028 -0.00020 0.00000 -0.00046 0.00005 2.22033 A47 1.89145 0.00001 0.00000 0.01224 0.01008 1.90153 A48 2.04209 0.00004 0.00000 -0.01203 -0.01086 2.03122 A49 1.81990 -0.00053 0.00000 0.03635 0.02821 1.84811 A50 1.81803 -0.00057 0.00000 0.03882 0.03026 1.84829 D1 -0.09907 -0.00008 0.00000 0.00227 0.00229 -0.09677 D2 -2.99077 -0.00008 0.00000 0.00245 0.00260 -2.98817 D3 -2.80614 -0.00013 0.00000 -0.00379 -0.00390 -2.81004 D4 0.58534 -0.00013 0.00000 -0.00361 -0.00359 0.58174 D5 1.73669 -0.00005 0.00000 0.00138 0.00160 1.73829 D6 -1.15501 -0.00005 0.00000 0.00156 0.00191 -1.15310 D7 -1.16923 -0.00005 0.00000 -0.00390 -0.00390 -1.17313 D8 0.83077 -0.00005 0.00000 -0.00420 -0.00418 0.82660 D9 3.00502 -0.00001 0.00000 -0.00310 -0.00302 3.00201 D10 1.55002 0.00000 0.00000 0.00274 0.00273 1.55275 D11 -2.73316 0.00000 0.00000 0.00244 0.00245 -2.73071 D12 -0.55891 0.00005 0.00000 0.00354 0.00361 -0.55530 D13 -2.96542 0.00011 0.00000 0.00077 0.00083 -2.96460 D14 -0.96541 0.00011 0.00000 0.00048 0.00054 -0.96487 D15 1.20883 0.00016 0.00000 0.00157 0.00171 1.21054 D16 3.10611 0.00012 0.00000 0.00364 0.00310 3.10921 D17 -0.92815 -0.00002 0.00000 0.00108 0.00105 -0.92711 D18 1.12031 0.00010 0.00000 -0.01121 -0.01000 1.11031 D19 0.99370 -0.00003 0.00000 0.00096 0.00057 0.99427 D20 -3.04056 -0.00017 0.00000 -0.00160 -0.00148 -3.04204 D21 -0.99210 -0.00005 0.00000 -0.01389 -0.01253 -1.00463 D22 -1.13021 0.00020 0.00000 0.00184 0.00160 -1.12860 D23 1.11872 0.00005 0.00000 -0.00072 -0.00045 1.11827 D24 -3.11601 0.00017 0.00000 -0.01300 -0.01150 -3.12750 D25 2.89235 0.00001 0.00000 0.00083 0.00071 2.89306 D26 -0.00406 0.00004 0.00000 0.00431 0.00431 0.00025 D27 -0.00034 0.00001 0.00000 0.00103 0.00102 0.00068 D28 -2.89675 0.00004 0.00000 0.00450 0.00462 -2.89213 D29 2.98389 0.00010 0.00000 0.00280 0.00265 2.98654 D30 -0.57344 0.00007 0.00000 -0.00500 -0.00501 -0.57846 D31 1.15338 -0.00003 0.00000 -0.00158 -0.00196 1.15142 D32 0.08841 0.00013 0.00000 0.00626 0.00624 0.09465 D33 2.81426 0.00010 0.00000 -0.00154 -0.00142 2.81284 D34 -1.74210 0.00000 0.00000 0.00188 0.00163 -1.74047 D35 0.53853 -0.00002 0.00000 0.00567 0.00559 0.54412 D36 -1.57031 0.00001 0.00000 0.00570 0.00570 -1.56461 D37 2.71364 0.00001 0.00000 0.00561 0.00559 2.71923 D38 -3.00721 -0.00004 0.00000 -0.00106 -0.00113 -3.00834 D39 1.16714 -0.00002 0.00000 -0.00103 -0.00103 1.16611 D40 -0.83210 -0.00002 0.00000 -0.00112 -0.00114 -0.83324 D41 -1.21481 -0.00010 0.00000 -0.00245 -0.00257 -1.21738 D42 2.95953 -0.00007 0.00000 -0.00242 -0.00246 2.95707 D43 0.96029 -0.00007 0.00000 -0.00252 -0.00257 0.95772 D44 -1.00184 0.00007 0.00000 0.00326 0.00365 -0.99819 D45 3.03189 0.00022 0.00000 0.00630 0.00621 3.03810 D46 0.98275 -0.00001 0.00000 0.01951 0.01807 1.00082 D47 -3.11312 -0.00011 0.00000 -0.00046 0.00008 -3.11304 D48 0.92061 0.00004 0.00000 0.00257 0.00264 0.92325 D49 -1.12853 -0.00018 0.00000 0.01578 0.01450 -1.11403 D50 1.12345 -0.00021 0.00000 0.00179 0.00204 1.12549 D51 -1.12600 -0.00006 0.00000 0.00483 0.00460 -1.12140 D52 3.10804 -0.00029 0.00000 0.01804 0.01646 3.12450 D53 0.01155 -0.00002 0.00000 -0.00453 -0.00453 0.00702 D54 2.11000 -0.00008 0.00000 -0.00535 -0.00540 2.10460 D55 -2.15530 -0.00007 0.00000 -0.00498 -0.00501 -2.16031 D56 -2.08588 0.00006 0.00000 -0.00350 -0.00345 -2.08933 D57 0.01257 -0.00001 0.00000 -0.00432 -0.00432 0.00825 D58 2.03046 0.00001 0.00000 -0.00395 -0.00393 2.02653 D59 2.17787 0.00006 0.00000 -0.00276 -0.00273 2.17514 D60 -2.00687 0.00000 0.00000 -0.00358 -0.00360 -2.01047 D61 0.01102 0.00002 0.00000 -0.00321 -0.00321 0.00781 D62 1.59167 -0.00012 0.00000 0.19297 0.19193 1.78360 D63 -2.55966 0.00020 0.00000 0.18458 0.18560 -2.37406 D64 -0.49670 0.00137 0.00000 0.20159 0.20187 -0.29483 D65 -1.58559 -0.00008 0.00000 -0.19877 -0.19775 -1.78334 D66 2.56768 -0.00044 0.00000 -0.19242 -0.19340 2.37428 D67 0.50280 -0.00151 0.00000 -0.20709 -0.20741 0.29538 D68 0.00474 0.00001 0.00000 -0.00239 -0.00239 0.00235 D69 -1.77797 -0.00015 0.00000 0.00534 0.00534 -1.77263 D70 1.91283 0.00011 0.00000 0.00893 0.00966 1.92249 D71 1.76482 0.00027 0.00000 0.00765 0.00768 1.77250 D72 -0.01789 0.00012 0.00000 0.01538 0.01541 -0.00248 D73 -2.61027 0.00037 0.00000 0.01897 0.01973 -2.59054 D74 -1.89759 -0.00028 0.00000 -0.02102 -0.02168 -1.91927 D75 2.60289 -0.00044 0.00000 -0.01329 -0.01395 2.58894 D76 0.01050 -0.00018 0.00000 -0.00970 -0.00963 0.00088 D77 -2.27920 0.00148 0.00000 0.12034 0.12125 -2.15795 D78 -0.31739 0.00148 0.00000 0.13245 0.13344 -0.18395 D79 2.36503 0.00088 0.00000 0.10933 0.10970 2.47473 D80 2.27406 -0.00133 0.00000 -0.11572 -0.11652 2.15754 D81 0.30128 -0.00123 0.00000 -0.11791 -0.11876 0.18253 D82 -2.35488 -0.00091 0.00000 -0.11787 -0.11795 -2.47282 Item Value Threshold Converged? Maximum Force 0.002718 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.360414 0.001800 NO RMS Displacement 0.055249 0.001200 NO Predicted change in Energy=-1.138094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107338 1.366148 0.357563 2 1 0 -0.969249 2.444906 0.303757 3 6 0 -0.786183 0.706117 1.529430 4 1 0 -0.318295 1.245594 2.349050 5 6 0 -0.788434 -0.705704 1.530717 6 1 0 -0.322826 -1.245191 2.351641 7 6 0 -1.111300 -1.367390 0.360363 8 1 0 -0.975132 -2.446485 0.308323 9 6 0 -2.116589 0.778491 -0.606791 10 1 0 -3.113331 1.137932 -0.316081 11 1 0 -1.948989 1.172995 -1.617939 12 6 0 -2.114975 -0.778963 -0.609217 13 1 0 -3.113311 -1.141406 -0.327870 14 1 0 -1.938669 -1.170199 -1.620228 15 6 0 2.581133 0.002410 0.174241 16 6 0 0.717936 -0.693116 -0.870271 17 6 0 0.716172 0.690496 -0.872309 18 1 0 3.467573 0.001699 -0.483805 19 1 0 0.389933 -1.349933 -1.664174 20 1 0 0.388089 1.342968 -1.669881 21 1 0 2.880639 0.004957 1.226230 22 8 0 1.782951 1.145699 -0.098858 23 8 0 1.785153 -1.143133 -0.094580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088890 0.000000 3 C 1.382770 2.135222 0.000000 4 H 2.145495 2.458722 1.087076 0.000000 5 C 2.402200 3.385922 1.411824 2.167548 0.000000 6 H 3.378002 4.269485 2.167564 2.490790 1.087085 7 C 2.733543 3.815362 2.402468 3.378080 1.382678 8 H 3.815243 4.891397 3.386105 4.269362 2.135281 9 C 1.514565 2.218654 2.517669 3.491282 2.921605 10 H 2.128353 2.586401 3.001331 3.863515 3.494968 11 H 2.155989 2.504109 3.387627 4.289690 3.845833 12 C 2.559589 3.541121 2.923176 4.009768 2.518809 13 H 3.283531 4.225824 3.504059 4.547064 3.008195 14 H 3.322021 4.208382 3.843062 4.921061 3.386333 15 C 3.936777 4.311355 3.697372 3.831708 3.700735 16 C 3.013266 3.751282 3.158922 3.898256 2.834440 17 C 2.300930 2.702172 2.832960 3.428617 3.160340 18 H 4.847622 5.125906 4.758546 4.889288 4.761546 19 H 3.702207 4.485636 3.976141 4.831596 3.465676 20 H 2.519398 2.636642 3.466999 4.081699 3.978076 21 H 4.302486 4.650371 3.745550 3.610136 3.749647 22 O 2.934398 3.069958 3.073272 3.227610 3.563037 23 O 3.855831 4.540862 3.559340 4.012710 3.075108 6 7 8 9 10 6 H 0.000000 7 C 2.145183 0.000000 8 H 2.458406 1.088897 0.000000 9 C 4.008141 2.559453 3.541304 0.000000 10 H 4.536842 3.277552 4.220169 1.098729 0.000000 11 H 4.924387 3.327005 4.214205 1.098245 1.746928 12 C 3.492256 1.514496 2.218503 1.557457 2.181084 13 H 3.870059 2.129034 2.584528 2.181115 2.279369 14 H 4.288626 2.155497 2.505318 2.203657 2.899672 15 C 3.838041 3.942722 4.319964 4.825029 5.827243 16 C 3.430552 2.305474 2.707373 3.204618 4.282344 17 C 3.901314 3.015631 3.754338 2.846538 3.895470 18 H 4.895060 4.853154 5.134072 5.639273 6.680379 19 H 4.079923 2.520467 2.637532 3.454113 4.503298 20 H 4.834935 3.703525 4.486827 2.778885 3.759623 21 H 3.618233 4.309134 4.660375 5.378718 6.292062 22 O 4.019403 3.860465 4.547154 3.949588 4.901105 23 O 3.230788 2.940528 3.078999 4.379337 5.408093 11 12 13 14 15 11 H 0.000000 12 C 2.203454 0.000000 13 H 2.894197 1.098725 0.000000 14 H 2.343218 1.098314 1.746655 0.000000 15 C 5.010408 4.824706 5.829849 5.002374 0.000000 16 C 3.339740 2.846209 3.895333 2.801356 2.246389 17 C 2.809244 3.200613 4.279863 3.327123 2.246510 18 H 5.656619 5.638263 6.681246 5.647323 1.103993 19 H 3.440619 2.777320 3.755251 2.335941 3.163853 20 H 2.343827 3.448612 4.498101 3.425241 3.163435 21 H 5.725288 5.379550 6.297366 5.719182 1.093797 22 O 4.029358 4.377056 5.408945 4.639871 1.420841 23 O 4.650687 3.950756 4.904017 4.024325 1.420604 16 17 18 19 20 16 C 0.000000 17 C 1.383614 0.000000 18 H 2.862277 2.862793 0.000000 19 H 1.081332 2.212879 3.562591 0.000000 20 H 2.212196 1.081424 3.562162 2.692908 0.000000 21 H 3.091910 3.091722 1.807960 4.048923 4.048522 22 O 2.260658 1.394078 2.072407 3.258665 2.110134 23 O 1.393975 2.260482 2.071876 2.110221 3.257922 21 22 23 21 H 0.000000 22 O 2.064478 0.000000 23 O 2.064639 2.288837 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101811 1.366397 0.288284 2 1 0 -0.961311 2.445132 0.240620 3 6 0 -0.815702 0.703866 1.467796 4 1 0 -0.371600 1.241377 2.301816 5 6 0 -0.819158 -0.707952 1.466310 6 1 0 -0.378268 -1.249403 2.299497 7 6 0 -1.108116 -1.367137 0.285726 8 1 0 -0.971374 -2.446252 0.235632 9 6 0 -2.082837 0.781458 -0.706371 10 1 0 -3.087378 1.141229 -0.444321 11 1 0 -1.885335 1.177726 -1.711412 12 6 0 -2.082443 -0.775989 -0.711735 13 1 0 -3.088899 -1.138082 -0.460475 14 1 0 -1.876892 -1.165467 -1.717890 15 6 0 2.589320 -0.000251 0.210573 16 6 0 0.756975 -0.692152 -0.889450 17 6 0 0.756417 0.691462 -0.888886 18 1 0 3.494673 -0.000500 -0.421199 19 1 0 0.451848 -1.347176 -1.693887 20 1 0 0.452402 1.345732 -1.694482 21 1 0 2.857853 0.000040 1.270894 22 8 0 1.800435 1.144258 -0.083619 23 8 0 1.800616 -1.144579 -0.083666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522753 0.9972946 0.9259642 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 648.8382342488 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: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002524 -0.001354 -0.000979 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490576741 A.U. after 12 cycles NFock= 12 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 -0.000012170 -0.000072403 0.000119360 2 1 0.000034912 0.000007599 0.000036774 3 6 0.000087315 -0.000093935 -0.000087343 4 1 -0.000010032 -0.000006320 0.000009556 5 6 0.000029012 0.000076567 -0.000140657 6 1 -0.000014238 0.000005050 0.000014545 7 6 0.000084006 0.000105546 0.000097650 8 1 0.000027388 -0.000006570 0.000054684 9 6 -0.000035239 0.000066641 -0.000005397 10 1 -0.000009487 0.000006660 -0.000037326 11 1 0.000015731 0.000020322 -0.000018227 12 6 -0.000031111 -0.000073713 -0.000002013 13 1 -0.000007246 -0.000006218 -0.000008549 14 1 -0.000010675 -0.000017812 -0.000018838 15 6 -0.000283656 0.000121610 -0.001223960 16 6 0.000968344 0.000341931 0.000383380 17 6 0.000804897 -0.000331631 0.000282718 18 1 0.000601635 0.000032737 0.000271833 19 1 -0.000052847 -0.000003741 0.000041756 20 1 -0.000094027 0.000013402 0.000070119 21 1 -0.000229194 -0.000032525 -0.000128442 22 8 -0.000811546 -0.000211026 0.000140692 23 8 -0.001051774 0.000057828 0.000147684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223960 RMS 0.000298137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000967663 RMS 0.000150630 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 --- -0.03892 0.00022 0.00189 0.00404 0.00445 Eigenvalues --- 0.01344 0.01442 0.01497 0.01600 0.02303 Eigenvalues --- 0.02369 0.02527 0.02833 0.03216 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04641 0.05188 Eigenvalues --- 0.05188 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09436 Eigenvalues --- 0.09534 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18600 0.18978 Eigenvalues --- 0.23122 0.25514 0.25776 0.25890 0.28657 Eigenvalues --- 0.29150 0.29884 0.30411 0.31510 0.31910 Eigenvalues --- 0.31960 0.32746 0.33963 0.35266 0.35268 Eigenvalues --- 0.35973 0.36064 0.37265 0.38790 0.39080 Eigenvalues --- 0.41526 0.41585 0.43837 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D82 1 -0.56247 -0.56126 -0.17455 0.17439 0.15668 D79 R21 D4 D30 D12 1 -0.15615 0.12392 0.11777 -0.11757 -0.11211 RFO step: Lambda0=5.813932106D-07 Lambda=-2.16974685D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00633110 RMS(Int)= 0.00002637 Iteration 2 RMS(Cart)= 0.00003057 RMS(Int)= 0.00000910 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05770 0.00001 0.00000 0.00004 0.00004 2.05775 R2 2.61306 -0.00008 0.00000 -0.00060 -0.00060 2.61246 R3 2.86211 0.00002 0.00000 -0.00034 -0.00034 2.86178 R4 4.34813 -0.00003 0.00000 0.01194 0.01194 4.36006 R5 2.05428 0.00000 0.00000 0.00006 0.00006 2.05434 R6 2.66796 -0.00015 0.00000 -0.00075 -0.00074 2.66722 R7 2.05429 0.00000 0.00000 -0.00003 -0.00003 2.05426 R8 2.61288 -0.00013 0.00000 0.00081 0.00081 2.61370 R9 2.05772 0.00001 0.00000 0.00008 0.00008 2.05780 R10 2.86198 0.00002 0.00000 0.00077 0.00077 2.86275 R11 4.35671 -0.00004 0.00000 -0.01856 -0.01856 4.33816 R12 2.07630 0.00000 0.00000 0.00008 0.00008 2.07637 R13 2.07538 0.00003 0.00000 0.00026 0.00026 2.07564 R14 2.94317 0.00002 0.00000 0.00037 0.00036 2.94353 R15 2.07629 0.00001 0.00000 -0.00009 -0.00009 2.07620 R16 2.07551 0.00002 0.00000 -0.00007 -0.00007 2.07545 R17 2.08624 0.00032 0.00000 0.00097 0.00097 2.08722 R18 2.06698 -0.00019 0.00000 -0.00044 -0.00044 2.06653 R19 2.68500 -0.00023 0.00000 0.00005 0.00005 2.68505 R20 2.68455 -0.00008 0.00000 -0.00067 -0.00067 2.68388 R21 2.61465 -0.00031 0.00000 -0.00042 -0.00042 2.61423 R22 2.04342 -0.00001 0.00000 0.00036 0.00036 2.04378 R23 2.63423 -0.00097 0.00000 -0.00112 -0.00112 2.63311 R24 2.04360 -0.00001 0.00000 -0.00031 -0.00031 2.04328 R25 2.63443 -0.00086 0.00000 -0.00442 -0.00442 2.63000 A1 2.07751 -0.00002 0.00000 -0.00016 -0.00016 2.07735 A2 2.02354 -0.00003 0.00000 0.00042 0.00042 2.02396 A3 1.73554 0.00001 0.00000 0.00049 0.00049 1.73603 A4 2.10501 0.00006 0.00000 0.00260 0.00258 2.10759 A5 1.69991 -0.00007 0.00000 -0.00359 -0.00358 1.69633 A6 1.64469 0.00004 0.00000 -0.00367 -0.00367 1.64102 A7 2.09677 0.00001 0.00000 -0.00037 -0.00037 2.09641 A8 2.06886 0.00000 0.00000 0.00080 0.00080 2.06966 A9 2.09008 -0.00001 0.00000 0.00002 0.00002 2.09010 A10 2.09010 -0.00001 0.00000 0.00039 0.00039 2.09049 A11 2.06935 0.00001 0.00000 -0.00118 -0.00118 2.06816 A12 2.09638 0.00000 0.00000 0.00076 0.00076 2.09714 A13 2.07773 -0.00002 0.00000 -0.00097 -0.00097 2.07676 A14 2.10680 0.00005 0.00000 -0.00250 -0.00254 2.10426 A15 1.69772 -0.00006 0.00000 0.00396 0.00397 1.70169 A16 2.02340 -0.00002 0.00000 -0.00002 -0.00002 2.02338 A17 1.73666 0.00001 0.00000 -0.00070 -0.00070 1.73596 A18 1.64131 0.00005 0.00000 0.00516 0.00517 1.64648 A19 1.88505 0.00003 0.00000 0.00157 0.00158 1.88664 A20 1.92320 0.00001 0.00000 -0.00061 -0.00060 1.92260 A21 1.96959 -0.00006 0.00000 -0.00047 -0.00051 1.96908 A22 1.83852 -0.00002 0.00000 -0.00073 -0.00074 1.83778 A23 1.90550 0.00001 0.00000 -0.00014 -0.00013 1.90537 A24 1.93651 0.00003 0.00000 0.00041 0.00042 1.93693 A25 1.96949 -0.00004 0.00000 -0.00025 -0.00029 1.96921 A26 1.88605 0.00002 0.00000 -0.00081 -0.00080 1.88525 A27 1.92253 0.00001 0.00000 0.00047 0.00048 1.92302 A28 1.90555 0.00001 0.00000 0.00018 0.00020 1.90575 A29 1.93672 0.00002 0.00000 -0.00022 -0.00021 1.93652 A30 1.83803 -0.00001 0.00000 0.00067 0.00067 1.83869 A31 1.93202 -0.00020 0.00000 -0.00233 -0.00233 1.92969 A32 1.91454 0.00034 0.00000 0.00359 0.00359 1.91813 A33 1.91408 0.00039 0.00000 0.00400 0.00400 1.91808 A34 1.91433 -0.00025 0.00000 -0.00310 -0.00310 1.91122 A35 1.91484 -0.00030 0.00000 -0.00207 -0.00207 1.91277 A36 1.87310 0.00002 0.00000 -0.00001 -0.00002 1.87308 A37 1.86737 0.00000 0.00000 0.00375 0.00374 1.87110 A38 1.54437 0.00001 0.00000 0.00502 0.00504 1.54941 A39 1.78851 -0.00025 0.00000 -0.00213 -0.00212 1.78639 A40 2.22175 0.00000 0.00000 -0.00307 -0.00309 2.21866 A41 1.90141 0.00017 0.00000 -0.00036 -0.00037 1.90105 A42 2.03162 -0.00006 0.00000 -0.00047 -0.00047 2.03114 A43 1.86906 0.00002 0.00000 -0.00353 -0.00354 1.86552 A44 1.54741 -0.00001 0.00000 -0.00607 -0.00606 1.54134 A45 1.78648 -0.00023 0.00000 -0.00068 -0.00067 1.78580 A46 2.22033 0.00002 0.00000 0.00261 0.00258 2.22291 A47 1.90153 0.00011 0.00000 0.00105 0.00104 1.90256 A48 2.03122 -0.00003 0.00000 0.00214 0.00212 2.03335 A49 1.84811 -0.00019 0.00000 -0.00096 -0.00097 1.84714 A50 1.84829 -0.00022 0.00000 -0.00056 -0.00057 1.84772 D1 -0.09677 0.00003 0.00000 0.00537 0.00536 -0.09141 D2 -2.98817 0.00001 0.00000 0.00333 0.00333 -2.98484 D3 -2.81004 0.00000 0.00000 -0.00227 -0.00228 -2.81232 D4 0.58174 -0.00001 0.00000 -0.00430 -0.00431 0.57743 D5 1.73829 -0.00001 0.00000 0.00371 0.00372 1.74201 D6 -1.15310 -0.00002 0.00000 0.00168 0.00168 -1.15142 D7 -1.17313 0.00000 0.00000 0.00657 0.00656 -1.16657 D8 0.82660 0.00000 0.00000 0.00625 0.00625 0.83284 D9 3.00201 0.00000 0.00000 0.00597 0.00596 3.00797 D10 1.55275 0.00002 0.00000 0.01382 0.01382 1.56657 D11 -2.73071 0.00002 0.00000 0.01350 0.01351 -2.71720 D12 -0.55530 0.00002 0.00000 0.01322 0.01322 -0.54208 D13 -2.96460 -0.00002 0.00000 0.00783 0.00782 -2.95677 D14 -0.96487 -0.00002 0.00000 0.00751 0.00751 -0.95736 D15 1.21054 -0.00002 0.00000 0.00723 0.00722 1.21776 D16 3.10921 -0.00003 0.00000 0.00456 0.00455 3.11376 D17 -0.92711 0.00000 0.00000 0.00430 0.00431 -0.92280 D18 1.11031 -0.00006 0.00000 0.00503 0.00503 1.11534 D19 0.99427 0.00001 0.00000 0.00558 0.00557 0.99984 D20 -3.04204 0.00004 0.00000 0.00533 0.00533 -3.03671 D21 -1.00463 -0.00002 0.00000 0.00605 0.00605 -0.99857 D22 -1.12860 -0.00004 0.00000 0.00424 0.00424 -1.12437 D23 1.11827 -0.00002 0.00000 0.00399 0.00400 1.12227 D24 -3.12750 -0.00008 0.00000 0.00472 0.00472 -3.12278 D25 2.89306 0.00002 0.00000 0.00134 0.00134 2.89441 D26 0.00025 0.00001 0.00000 0.00138 0.00138 0.00163 D27 0.00068 0.00000 0.00000 -0.00063 -0.00063 0.00006 D28 -2.89213 -0.00001 0.00000 -0.00058 -0.00059 -2.89272 D29 2.98654 -0.00001 0.00000 0.00265 0.00265 2.98919 D30 -0.57846 0.00000 0.00000 -0.00668 -0.00667 -0.58513 D31 1.15142 0.00003 0.00000 0.00134 0.00134 1.15276 D32 0.09465 -0.00002 0.00000 0.00275 0.00275 0.09740 D33 2.81284 -0.00001 0.00000 -0.00658 -0.00657 2.80626 D34 -1.74047 0.00002 0.00000 0.00144 0.00143 -1.73904 D35 0.54412 -0.00001 0.00000 0.01536 0.01536 0.55948 D36 -1.56461 -0.00001 0.00000 0.01584 0.01584 -1.54877 D37 2.71923 -0.00001 0.00000 0.01525 0.01524 2.73447 D38 -3.00834 -0.00001 0.00000 0.00611 0.00611 -3.00223 D39 1.16611 -0.00001 0.00000 0.00659 0.00660 1.17271 D40 -0.83324 -0.00001 0.00000 0.00600 0.00600 -0.82725 D41 -1.21738 0.00002 0.00000 0.00797 0.00798 -1.20941 D42 2.95707 0.00002 0.00000 0.00845 0.00846 2.96553 D43 0.95772 0.00002 0.00000 0.00786 0.00786 0.96558 D44 -0.99819 -0.00003 0.00000 0.00539 0.00540 -0.99279 D45 3.03810 -0.00003 0.00000 0.00601 0.00600 3.04411 D46 1.00082 0.00005 0.00000 0.00549 0.00549 1.00631 D47 -3.11304 0.00001 0.00000 0.00550 0.00551 -3.10754 D48 0.92325 0.00001 0.00000 0.00612 0.00611 0.92936 D49 -1.11403 0.00009 0.00000 0.00560 0.00559 -1.10843 D50 1.12549 0.00003 0.00000 0.00447 0.00448 1.12997 D51 -1.12140 0.00002 0.00000 0.00509 0.00508 -1.11632 D52 3.12450 0.00010 0.00000 0.00457 0.00457 3.12907 D53 0.00702 -0.00001 0.00000 -0.01742 -0.01742 -0.01040 D54 2.10460 0.00000 0.00000 -0.01848 -0.01849 2.08611 D55 -2.16031 0.00000 0.00000 -0.01769 -0.01768 -2.17799 D56 -2.08933 -0.00002 0.00000 -0.01901 -0.01900 -2.10833 D57 0.00825 -0.00001 0.00000 -0.02007 -0.02007 -0.01181 D58 2.02653 -0.00001 0.00000 -0.01927 -0.01926 2.00727 D59 2.17514 -0.00002 0.00000 -0.01827 -0.01827 2.15687 D60 -2.01047 -0.00001 0.00000 -0.01933 -0.01934 -2.02980 D61 0.00781 -0.00001 0.00000 -0.01853 -0.01853 -0.01072 D62 1.78360 0.00037 0.00000 0.00216 0.00217 1.78577 D63 -2.37406 0.00018 0.00000 -0.00042 -0.00042 -2.37448 D64 -0.29483 -0.00030 0.00000 -0.00463 -0.00463 -0.29946 D65 -1.78334 -0.00032 0.00000 -0.00644 -0.00645 -1.78979 D66 2.37428 -0.00014 0.00000 -0.00479 -0.00479 2.36948 D67 0.29538 0.00031 0.00000 0.00008 0.00008 0.29547 D68 0.00235 0.00000 0.00000 -0.00644 -0.00644 -0.00409 D69 -1.77263 -0.00001 0.00000 0.00344 0.00345 -1.76918 D70 1.92249 -0.00019 0.00000 -0.00844 -0.00844 1.91405 D71 1.77250 0.00002 0.00000 0.00201 0.00199 1.77449 D72 -0.00248 0.00001 0.00000 0.01189 0.01189 0.00941 D73 -2.59054 -0.00018 0.00000 0.00001 0.00000 -2.59055 D74 -1.91927 0.00022 0.00000 -0.00562 -0.00562 -1.92489 D75 2.58894 0.00021 0.00000 0.00426 0.00427 2.59321 D76 0.00088 0.00002 0.00000 -0.00761 -0.00762 -0.00674 D77 -2.15795 -0.00015 0.00000 0.00143 0.00144 -2.15651 D78 -0.18395 -0.00020 0.00000 0.00452 0.00451 -0.17944 D79 2.47473 -0.00002 0.00000 -0.00310 -0.00312 2.47161 D80 2.15754 0.00014 0.00000 0.00355 0.00354 2.16108 D81 0.18253 0.00018 0.00000 0.00744 0.00744 0.18997 D82 -2.47282 0.00001 0.00000 -0.00321 -0.00321 -2.47603 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030712 0.001800 NO RMS Displacement 0.006331 0.001200 NO Predicted change in Energy=-1.063515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112522 1.367584 0.358977 2 1 0 -0.976106 2.446606 0.305766 3 6 0 -0.787707 0.707372 1.529358 4 1 0 -0.323250 1.248416 2.349940 5 6 0 -0.783571 -0.704052 1.529652 6 1 0 -0.316116 -1.242365 2.350274 7 6 0 -1.103017 -1.365134 0.357511 8 1 0 -0.964266 -2.443940 0.305399 9 6 0 -2.115227 0.777452 -0.610401 10 1 0 -3.114213 1.139458 -0.330627 11 1 0 -1.938479 1.167400 -1.621908 12 6 0 -2.115704 -0.780189 -0.605421 13 1 0 -3.111308 -1.140107 -0.311618 14 1 0 -1.950027 -1.176242 -1.616316 15 6 0 2.579065 -0.002764 0.173172 16 6 0 0.714838 -0.690978 -0.871691 17 6 0 0.718808 0.692407 -0.871369 18 1 0 3.469822 -0.000891 -0.479886 19 1 0 0.387235 -1.342535 -1.670337 20 1 0 0.388620 1.349726 -1.663850 21 1 0 2.874693 -0.004752 1.226015 22 8 0 1.781460 1.142486 -0.093468 23 8 0 1.781930 -1.146066 -0.099860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088912 0.000000 3 C 1.382453 2.134855 0.000000 4 H 2.145014 2.457749 1.087108 0.000000 5 C 2.402158 3.385501 1.411431 2.167234 0.000000 6 H 3.378071 4.268971 2.167436 2.490792 1.087068 7 C 2.732735 3.814204 2.401651 3.377641 1.383109 8 H 3.814782 4.890561 3.385265 4.269021 2.135100 9 C 1.514387 2.218791 2.519085 3.492364 2.923694 10 H 2.129404 2.585563 3.009796 3.871278 3.505861 11 H 2.155501 2.505685 3.386204 4.288486 3.842977 12 C 2.559173 3.541349 2.921249 4.007778 2.517719 13 H 3.276180 4.219569 3.493064 4.534556 2.999796 14 H 3.327799 4.215205 3.846330 4.925095 3.388318 15 C 3.942106 4.319288 3.698471 3.837604 3.693124 16 C 3.015206 3.753683 3.158807 3.900998 2.830521 17 C 2.307247 2.708431 2.834309 3.431016 3.157870 18 H 4.855337 5.135541 4.760804 4.894495 4.756473 19 H 3.702990 4.485675 3.977519 4.835333 3.466753 20 H 2.519043 2.635339 3.463083 4.077688 3.973725 21 H 4.304990 4.656680 3.743302 3.613928 3.736858 22 O 2.937773 3.076409 3.069774 3.226650 3.552972 23 O 3.860935 4.547372 3.562670 4.020802 3.071234 6 7 8 9 10 6 H 0.000000 7 C 2.146018 0.000000 8 H 2.458739 1.088939 0.000000 9 C 4.010245 2.559706 3.541294 0.000000 10 H 4.548589 3.285030 4.227001 1.098770 0.000000 11 H 4.921104 3.321117 4.207775 1.098383 1.746579 12 C 3.491168 1.514903 2.218889 1.557649 2.181187 13 H 3.861246 2.128756 2.586595 2.181394 2.279646 14 H 4.290440 2.156177 2.504350 2.203651 2.893232 15 C 3.828636 3.930364 4.304883 4.822770 5.828543 16 C 3.427529 2.295653 2.697741 3.199036 4.278421 17 C 3.897871 3.010427 3.748892 2.847296 3.896706 18 H 4.887166 4.844920 5.123114 5.640535 6.683727 19 H 4.082897 2.516650 2.634991 3.446756 4.496138 20 H 4.829988 3.698831 4.483319 2.776059 3.753870 21 H 3.602347 4.292682 4.640558 5.374343 6.292801 22 O 4.007396 3.848604 4.534375 3.947739 4.901415 23 O 3.227108 2.929181 3.064361 4.375889 5.408243 11 12 13 14 15 11 H 0.000000 12 C 2.204032 0.000000 13 H 2.901202 1.098676 0.000000 14 H 2.343676 1.098279 1.747032 0.000000 15 C 4.999980 4.821976 5.823137 5.009191 0.000000 16 C 3.325129 2.844438 3.892916 2.809173 2.245155 17 C 2.801803 3.205265 4.282665 3.342076 2.243855 18 H 5.649676 5.641025 6.681123 5.661067 1.104507 19 H 3.422143 2.777586 3.758577 2.343793 3.161903 20 H 2.334607 3.453759 4.503032 3.442679 3.162584 21 H 5.714125 5.372105 6.283753 5.720940 1.093562 22 O 4.021778 4.375690 5.403425 4.649684 1.420870 23 O 4.637909 3.947278 4.897822 4.028406 1.420250 16 17 18 19 20 16 C 0.000000 17 C 1.383391 0.000000 18 H 2.866996 2.863913 0.000000 19 H 1.081520 2.211171 3.566444 0.000000 20 H 2.213235 1.081258 3.566476 2.692270 0.000000 21 H 3.088082 3.087537 1.806735 4.045487 4.045552 22 O 2.259404 1.391736 2.075379 3.256641 2.109278 23 O 1.393382 2.259521 2.074807 2.109543 3.258275 21 22 23 21 H 0.000000 22 O 2.062123 0.000000 23 O 2.062685 2.288561 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109923 1.367319 0.282160 2 1 0 -0.973550 2.446339 0.228788 3 6 0 -0.818352 0.712063 1.464024 4 1 0 -0.378730 1.256936 2.295679 5 6 0 -0.812220 -0.699342 1.469868 6 1 0 -0.368069 -1.233812 2.305803 7 6 0 -1.096496 -1.365367 0.291484 8 1 0 -0.954754 -2.444149 0.247580 9 6 0 -2.083166 0.771968 -0.713692 10 1 0 -3.090381 1.133504 -0.464484 11 1 0 -1.877623 1.158335 -1.721124 12 6 0 -2.081573 -0.785642 -0.702735 13 1 0 -3.084790 -1.145965 -0.436629 14 1 0 -1.885998 -1.185283 -1.706854 15 6 0 2.587451 0.001933 0.209070 16 6 0 0.755387 -0.693107 -0.886914 17 6 0 0.757380 0.690274 -0.891799 18 1 0 3.496824 0.002686 -0.417809 19 1 0 0.452080 -1.348199 -1.692237 20 1 0 0.449449 1.344067 -1.696070 21 1 0 2.852330 0.004403 1.270064 22 8 0 1.796313 1.144937 -0.085059 23 8 0 1.800221 -1.143619 -0.082629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529995 0.9986126 0.9271010 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 649.0858515333 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: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002621 -0.000181 -0.001024 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583508 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134908 0.000071307 -0.000096488 2 1 -0.000056192 0.000011633 0.000040516 3 6 -0.000047309 -0.000011954 0.000102373 4 1 -0.000001545 0.000002664 -0.000004440 5 6 0.000039487 -0.000050399 -0.000101215 6 1 0.000042342 0.000007845 -0.000021594 7 6 -0.000122110 0.000041124 0.000118077 8 1 0.000035906 0.000007733 -0.000015032 9 6 -0.000087720 -0.000020190 -0.000011875 10 1 0.000016129 0.000007538 0.000004664 11 1 0.000000274 -0.000007807 0.000009837 12 6 0.000119644 -0.000029369 -0.000010333 13 1 -0.000008914 -0.000001878 -0.000005928 14 1 0.000006011 0.000002272 -0.000006335 15 6 0.000127521 0.000085422 0.000143618 16 6 0.000233394 -0.000002123 -0.000309249 17 6 -0.000479716 -0.000046330 0.000009905 18 1 -0.000029595 0.000028325 -0.000030970 19 1 -0.000051847 -0.000010567 0.000037035 20 1 0.000023454 -0.000028512 -0.000056039 21 1 0.000030045 -0.000037428 0.000030245 22 8 0.000319149 -0.000051182 0.000063204 23 8 -0.000243317 0.000031877 0.000110025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479716 RMS 0.000103939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324374 RMS 0.000041224 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 -0.00003 0.00259 0.00400 0.00471 Eigenvalues --- 0.01344 0.01444 0.01500 0.01603 0.02304 Eigenvalues --- 0.02372 0.02527 0.02836 0.03215 0.03504 Eigenvalues --- 0.03608 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09194 0.09442 Eigenvalues --- 0.09548 0.10143 0.10659 0.10958 0.11804 Eigenvalues --- 0.11868 0.12633 0.14564 0.18599 0.18978 Eigenvalues --- 0.23120 0.25515 0.25789 0.25891 0.28657 Eigenvalues --- 0.29172 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31966 0.32751 0.33968 0.35267 0.35268 Eigenvalues --- 0.35973 0.36064 0.37312 0.38790 0.39089 Eigenvalues --- 0.41530 0.41589 0.43837 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D82 1 -0.56276 -0.56103 -0.17480 0.17418 0.15646 D79 R21 D4 D30 D12 1 -0.15623 0.12382 0.11811 -0.11712 -0.11226 RFO step: Lambda0=3.718241132D-10 Lambda=-3.14273764D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.12667858 RMS(Int)= 0.08400953 Iteration 2 RMS(Cart)= 0.06639266 RMS(Int)= 0.01955438 Iteration 3 RMS(Cart)= 0.01574325 RMS(Int)= 0.00570084 Iteration 4 RMS(Cart)= 0.00036034 RMS(Int)= 0.00568904 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00568904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05775 0.00000 0.00000 0.00204 0.00204 2.05978 R2 2.61246 0.00006 0.00000 0.00977 0.00972 2.62217 R3 2.86178 0.00004 0.00000 0.00271 0.00320 2.86498 R4 4.36006 -0.00001 0.00000 -0.05627 -0.05639 4.30368 R5 2.05434 0.00000 0.00000 -0.00135 -0.00135 2.05299 R6 2.66722 0.00001 0.00000 0.00083 0.00030 2.66752 R7 2.05426 0.00000 0.00000 0.00088 0.00088 2.05514 R8 2.61370 -0.00007 0.00000 -0.01045 -0.01084 2.60286 R9 2.05780 0.00000 0.00000 -0.00208 -0.00208 2.05571 R10 2.86275 -0.00005 0.00000 -0.00373 -0.00245 2.86030 R11 4.33816 -0.00004 0.00000 0.03834 0.03740 4.37555 R12 2.07637 -0.00001 0.00000 -0.00272 -0.00272 2.07365 R13 2.07564 -0.00001 0.00000 0.00457 0.00457 2.08021 R14 2.94353 0.00003 0.00000 0.00042 0.00256 2.94609 R15 2.07620 0.00001 0.00000 0.00280 0.00280 2.07900 R16 2.07545 0.00000 0.00000 -0.00525 -0.00525 2.07019 R17 2.08722 0.00000 0.00000 0.00001 0.00001 2.08722 R18 2.06653 0.00004 0.00000 0.00187 0.00187 2.06840 R19 2.68505 -0.00003 0.00000 -0.00595 -0.00355 2.68150 R20 2.68388 0.00010 0.00000 0.00730 0.01018 2.69407 R21 2.61423 -0.00006 0.00000 -0.00181 -0.00672 2.60751 R22 2.04378 0.00000 0.00000 -0.00212 -0.00212 2.04166 R23 2.63311 -0.00002 0.00000 0.00152 0.00073 2.63384 R24 2.04328 0.00002 0.00000 0.00227 0.00227 2.04556 R25 2.63000 0.00032 0.00000 0.02212 0.02078 2.65078 A1 2.07735 -0.00001 0.00000 -0.01381 -0.01389 2.06346 A2 2.02396 0.00002 0.00000 -0.01967 -0.00985 2.01411 A3 1.73603 0.00004 0.00000 0.04947 0.05209 1.78811 A4 2.10759 -0.00001 0.00000 0.04510 0.03525 2.14285 A5 1.69633 -0.00002 0.00000 -0.01552 -0.01055 1.68579 A6 1.64102 -0.00001 0.00000 -0.06049 -0.06791 1.57311 A7 2.09641 0.00000 0.00000 -0.01311 -0.01025 2.08615 A8 2.06966 -0.00002 0.00000 0.00226 -0.00469 2.06497 A9 2.09010 0.00002 0.00000 0.00019 0.00330 2.09340 A10 2.09049 -0.00002 0.00000 -0.00127 0.00242 2.09291 A11 2.06816 0.00003 0.00000 -0.00215 -0.00968 2.05848 A12 2.09714 -0.00001 0.00000 0.00964 0.01310 2.11025 A13 2.07676 -0.00001 0.00000 0.01066 0.01071 2.08747 A14 2.10426 0.00002 0.00000 -0.04299 -0.05155 2.05271 A15 1.70169 -0.00001 0.00000 0.00433 0.00896 1.71065 A16 2.02338 0.00000 0.00000 0.02153 0.03049 2.05387 A17 1.73596 -0.00002 0.00000 -0.04272 -0.04119 1.69477 A18 1.64648 -0.00001 0.00000 0.06302 0.05616 1.70264 A19 1.88664 0.00000 0.00000 0.03418 0.04497 1.93161 A20 1.92260 0.00000 0.00000 -0.02447 -0.01657 1.90603 A21 1.96908 -0.00002 0.00000 -0.00871 -0.03875 1.93033 A22 1.83778 0.00000 0.00000 -0.01066 -0.01512 1.82266 A23 1.90537 0.00001 0.00000 0.00788 0.01874 1.92411 A24 1.93693 0.00000 0.00000 0.00304 0.00962 1.94656 A25 1.96921 0.00002 0.00000 0.00651 -0.02562 1.94358 A26 1.88525 -0.00001 0.00000 -0.03289 -0.02547 1.85978 A27 1.92302 0.00000 0.00000 0.02447 0.03664 1.95966 A28 1.90575 -0.00001 0.00000 -0.00621 0.00221 1.90795 A29 1.93652 0.00000 0.00000 -0.00366 0.00630 1.94282 A30 1.83869 0.00000 0.00000 0.01075 0.00616 1.84485 A31 1.92969 0.00001 0.00000 0.00397 0.00397 1.93366 A32 1.91813 -0.00001 0.00000 -0.00459 -0.00406 1.91407 A33 1.91808 0.00001 0.00000 -0.00285 -0.00235 1.91573 A34 1.91122 0.00006 0.00000 0.01238 0.01147 1.92269 A35 1.91277 0.00003 0.00000 -0.00164 -0.00250 1.91027 A36 1.87308 -0.00010 0.00000 -0.00754 -0.00687 1.86621 A37 1.87110 0.00000 0.00000 -0.01589 -0.02544 1.84567 A38 1.54941 -0.00001 0.00000 0.01579 0.01971 1.56912 A39 1.78639 -0.00008 0.00000 -0.08914 -0.08333 1.70306 A40 2.21866 0.00002 0.00000 0.01966 0.01535 2.23401 A41 1.90105 0.00001 0.00000 0.01507 0.01611 1.91716 A42 2.03114 0.00002 0.00000 0.00878 0.00851 2.03966 A43 1.86552 0.00002 0.00000 0.01706 0.00558 1.87111 A44 1.54134 0.00003 0.00000 -0.00148 0.00420 1.54555 A45 1.78580 0.00002 0.00000 0.06081 0.06609 1.85189 A46 2.22291 -0.00002 0.00000 -0.01213 -0.01631 2.20660 A47 1.90256 -0.00006 0.00000 -0.02195 -0.01875 1.88382 A48 2.03335 0.00005 0.00000 -0.00273 -0.00404 2.02931 A49 1.84714 0.00005 0.00000 0.01177 0.00812 1.85526 A50 1.84772 0.00011 0.00000 -0.00163 -0.00415 1.84357 D1 -0.09141 -0.00002 0.00000 -0.04280 -0.04392 -0.13533 D2 -2.98484 0.00000 0.00000 0.00522 0.00304 -2.98180 D3 -2.81232 -0.00001 0.00000 -0.06915 -0.07393 -2.88626 D4 0.57743 0.00001 0.00000 -0.02113 -0.02697 0.55046 D5 1.74201 0.00001 0.00000 0.00214 0.00691 1.74892 D6 -1.15142 0.00003 0.00000 0.05016 0.05387 -1.09755 D7 -1.16657 0.00002 0.00000 0.33694 0.33428 -0.83228 D8 0.83284 0.00002 0.00000 0.33028 0.33198 1.16483 D9 3.00797 0.00002 0.00000 0.30914 0.30536 -2.96985 D10 1.56657 0.00001 0.00000 0.36327 0.36220 1.92877 D11 -2.71720 0.00001 0.00000 0.35660 0.35989 -2.35731 D12 -0.54208 0.00000 0.00000 0.33546 0.33328 -0.20880 D13 -2.95677 -0.00002 0.00000 0.31588 0.31155 -2.64522 D14 -0.95736 -0.00002 0.00000 0.30921 0.30925 -0.64811 D15 1.21776 -0.00003 0.00000 0.28807 0.28263 1.50039 D16 3.11376 -0.00001 0.00000 0.16799 0.17324 -2.99618 D17 -0.92280 -0.00002 0.00000 0.15804 0.15856 -0.76424 D18 1.11534 0.00004 0.00000 0.15960 0.16196 1.27730 D19 0.99984 0.00000 0.00000 0.17434 0.17758 1.17742 D20 -3.03671 -0.00001 0.00000 0.16439 0.16290 -2.87381 D21 -0.99857 0.00005 0.00000 0.16595 0.16630 -0.83227 D22 -1.12437 0.00001 0.00000 0.14241 0.15434 -0.97003 D23 1.12227 0.00000 0.00000 0.13245 0.13965 1.26192 D24 -3.12278 0.00006 0.00000 0.13401 0.14306 -2.97973 D25 2.89441 -0.00003 0.00000 -0.10567 -0.10510 2.78930 D26 0.00163 -0.00003 0.00000 -0.13480 -0.13444 -0.13281 D27 0.00006 -0.00001 0.00000 -0.05589 -0.05596 -0.05590 D28 -2.89272 -0.00001 0.00000 -0.08502 -0.08530 -2.97802 D29 2.98919 -0.00001 0.00000 0.01013 0.01091 3.00010 D30 -0.58513 0.00003 0.00000 -0.01254 -0.00723 -0.59235 D31 1.15276 0.00002 0.00000 0.05478 0.05104 1.20380 D32 0.09740 -0.00001 0.00000 -0.01752 -0.01713 0.08027 D33 2.80626 0.00003 0.00000 -0.04018 -0.03526 2.77100 D34 -1.73904 0.00002 0.00000 0.02713 0.02300 -1.71603 D35 0.55948 -0.00002 0.00000 0.32782 0.32571 0.88520 D36 -1.54877 -0.00002 0.00000 0.35400 0.35470 -1.19406 D37 2.73447 -0.00002 0.00000 0.34655 0.34275 3.07722 D38 -3.00223 0.00001 0.00000 0.30386 0.30376 -2.69847 D39 1.17271 0.00002 0.00000 0.33004 0.33275 1.50546 D40 -0.82725 0.00002 0.00000 0.32259 0.32080 -0.50645 D41 -1.20941 -0.00001 0.00000 0.29222 0.29372 -0.91568 D42 2.96553 -0.00001 0.00000 0.31840 0.32271 -2.99494 D43 0.96558 -0.00001 0.00000 0.31095 0.31076 1.27634 D44 -0.99279 0.00000 0.00000 0.17082 0.16652 -0.82627 D45 3.04411 -0.00002 0.00000 0.14730 0.14856 -3.09052 D46 1.00631 -0.00003 0.00000 0.14228 0.14248 1.14879 D47 -3.10754 0.00002 0.00000 0.16937 0.16331 -2.94422 D48 0.92936 0.00000 0.00000 0.14585 0.14535 1.07471 D49 -1.10843 -0.00001 0.00000 0.14083 0.13927 -0.96916 D50 1.12997 0.00002 0.00000 0.14027 0.12758 1.25755 D51 -1.11632 0.00000 0.00000 0.11674 0.10962 -1.00670 D52 3.12907 -0.00001 0.00000 0.11173 0.10354 -3.05058 D53 -0.01040 0.00001 0.00000 -0.45066 -0.44569 -0.45609 D54 2.08611 0.00001 0.00000 -0.49227 -0.49191 1.59421 D55 -2.17799 0.00000 0.00000 -0.48499 -0.47944 -2.65743 D56 -2.10833 0.00002 0.00000 -0.49364 -0.48970 -2.59803 D57 -0.01181 0.00001 0.00000 -0.53525 -0.53592 -0.54774 D58 2.00727 0.00000 0.00000 -0.52797 -0.52346 1.48381 D59 2.15687 0.00001 0.00000 -0.48711 -0.48814 1.66872 D60 -2.02980 0.00000 0.00000 -0.52872 -0.53436 -2.56416 D61 -0.01072 0.00000 0.00000 -0.52143 -0.52190 -0.53262 D62 1.78577 0.00000 0.00000 -0.03178 -0.03204 1.75372 D63 -2.37448 0.00004 0.00000 -0.02182 -0.02229 -2.39677 D64 -0.29946 0.00005 0.00000 -0.02130 -0.02297 -0.32243 D65 -1.78979 0.00008 0.00000 0.01231 0.01263 -1.77716 D66 2.36948 0.00005 0.00000 0.01026 0.01081 2.38030 D67 0.29547 0.00002 0.00000 0.00072 0.00245 0.29791 D68 -0.00409 -0.00001 0.00000 -0.20179 -0.20054 -0.20463 D69 -1.76918 -0.00006 0.00000 -0.20853 -0.20322 -1.97240 D70 1.91405 0.00000 0.00000 -0.13366 -0.13039 1.78366 D71 1.77449 -0.00001 0.00000 -0.18459 -0.18844 1.58605 D72 0.00941 -0.00006 0.00000 -0.19132 -0.19113 -0.18172 D73 -2.59055 -0.00001 0.00000 -0.11645 -0.11830 -2.70884 D74 -1.92489 0.00008 0.00000 -0.09846 -0.10059 -2.02547 D75 2.59321 0.00004 0.00000 -0.10520 -0.10327 2.48994 D76 -0.00674 0.00009 0.00000 -0.03033 -0.03044 -0.03719 D77 -2.15651 -0.00003 0.00000 0.07111 0.07699 -2.07953 D78 -0.17944 -0.00007 0.00000 0.01737 0.01668 -0.16276 D79 2.47161 0.00002 0.00000 0.09672 0.09570 2.56732 D80 2.16108 -0.00006 0.00000 0.07135 0.06324 2.22431 D81 0.18997 -0.00007 0.00000 0.03220 0.03332 0.22328 D82 -2.47603 0.00000 0.00000 0.10036 0.10141 -2.37462 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.907338 0.001800 NO RMS Displacement 0.185035 0.001200 NO Predicted change in Energy=-7.982032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190202 1.352948 0.350309 2 1 0 -1.166811 2.442573 0.334486 3 6 0 -0.869114 0.706750 1.535530 4 1 0 -0.483440 1.282825 2.371977 5 6 0 -0.706360 -0.695209 1.510911 6 1 0 -0.149812 -1.190600 2.303107 7 6 0 -1.030788 -1.362341 0.350377 8 1 0 -0.793092 -2.419493 0.253846 9 6 0 -2.021940 0.704461 -0.738811 10 1 0 -3.006862 1.182879 -0.810769 11 1 0 -1.552010 0.895752 -1.715713 12 6 0 -2.182433 -0.822856 -0.470401 13 1 0 -3.095230 -0.994818 0.119160 14 1 0 -2.323338 -1.378581 -1.403907 15 6 0 2.561765 -0.087752 0.173293 16 6 0 0.689828 -0.559819 -0.975036 17 6 0 0.714855 0.804573 -0.770689 18 1 0 3.447539 0.015571 -0.478377 19 1 0 0.287250 -1.098469 -1.820640 20 1 0 0.473435 1.568148 -1.498970 21 1 0 2.861270 -0.278767 1.208597 22 8 0 1.775636 1.091372 0.101179 23 8 0 1.744813 -1.160254 -0.290144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089991 0.000000 3 C 1.387594 2.131716 0.000000 4 H 2.142795 2.442004 1.086393 0.000000 5 C 2.403341 3.382553 1.411589 2.168812 0.000000 6 H 3.371270 4.255550 2.169448 2.496773 1.087535 7 C 2.719965 3.807378 2.389951 3.373923 1.377374 8 H 3.794511 4.877075 3.379629 4.276625 2.135625 9 C 1.516082 2.214553 2.549831 3.518308 2.958221 10 H 2.162703 2.506836 3.209640 4.062945 3.769579 11 H 2.146714 2.596988 3.327559 4.242744 3.695590 12 C 2.528282 3.513169 2.843987 3.924230 2.474002 13 H 3.032255 3.947255 3.139591 4.133315 2.780906 14 H 3.438389 4.354398 3.886343 4.972485 3.402613 15 C 4.022959 4.508969 3.775957 3.998245 3.583136 16 C 2.991609 3.765145 3.215189 3.996797 2.854400 17 C 2.277409 2.728575 2.799495 3.397202 3.078132 18 H 4.897339 5.276676 4.813215 5.018270 4.660187 19 H 3.592398 4.392930 3.982445 4.882884 3.499873 20 H 2.496763 2.610859 3.428211 3.997655 3.946401 21 H 4.451244 4.939150 3.872195 3.870285 3.604553 22 O 2.987755 3.246255 3.033150 3.208831 3.367420 23 O 3.916717 4.674193 3.694781 4.245071 3.077062 6 7 8 9 10 6 H 0.000000 7 C 2.149132 0.000000 8 H 2.474563 1.087836 0.000000 9 C 4.043437 2.537791 3.500646 0.000000 10 H 4.846892 3.425095 4.360191 1.097331 0.000000 11 H 4.740247 3.104737 3.930137 1.100802 1.737228 12 C 3.458198 1.513607 2.236974 1.559005 2.195110 13 H 3.671981 2.109610 2.710660 2.185318 2.369587 14 H 4.301338 2.179096 2.484612 2.207318 2.716633 15 C 3.620088 3.816068 4.086389 4.740240 5.795903 16 C 3.442252 2.315444 2.677235 3.001314 4.090171 17 C 3.765181 2.999929 3.703806 2.738810 3.741109 18 H 4.704512 4.758244 4.944556 5.518839 6.567525 19 H 4.147867 2.553462 2.686212 3.123022 4.132258 20 H 4.738661 3.777636 4.536268 2.747852 3.568546 21 H 3.331067 4.130229 4.341499 5.348352 6.375674 22 O 3.709882 3.736151 4.352912 3.908563 4.869529 23 O 3.211771 2.855708 2.884886 4.226924 5.323508 11 12 13 14 15 11 H 0.000000 12 C 2.214012 0.000000 13 H 3.053284 1.100160 0.000000 14 H 2.421727 1.095499 1.750093 0.000000 15 C 4.632361 4.843772 5.729511 5.293205 0.000000 16 C 2.773649 2.928092 3.963982 3.151740 2.246253 17 C 2.457653 3.336611 4.306551 3.794435 2.257968 18 H 5.225056 5.692065 6.647237 6.008600 1.104511 19 H 2.714923 2.828151 3.900607 2.658439 3.189159 20 H 2.145115 3.718667 4.682148 4.063764 3.146361 21 H 5.422926 5.343595 6.097499 5.908885 1.094553 22 O 3.796392 4.433653 5.298853 5.016725 1.418989 23 O 4.138653 3.945832 4.860135 4.223504 1.425639 16 17 18 19 20 16 C 0.000000 17 C 1.379837 0.000000 18 H 2.860544 2.859289 0.000000 19 H 1.080398 2.215132 3.609734 0.000000 20 H 2.202175 1.082462 3.506765 2.692393 0.000000 21 H 3.092313 3.114209 1.810035 4.058789 4.055092 22 O 2.250255 1.402735 2.070867 3.271710 2.117433 23 O 1.393769 2.269864 2.077804 2.114409 3.243739 21 22 23 21 H 0.000000 22 O 2.069361 0.000000 23 O 2.066330 2.285586 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191162 1.366158 0.154560 2 1 0 -1.175884 2.450280 0.042635 3 6 0 -0.901973 0.830990 1.401709 4 1 0 -0.547031 1.482989 2.194907 5 6 0 -0.727482 -0.565828 1.506771 6 1 0 -0.191931 -0.983125 2.356347 7 6 0 -1.010421 -1.336594 0.400867 8 1 0 -0.761511 -2.395559 0.405944 9 6 0 -1.983515 0.614908 -0.897250 10 1 0 -2.969468 1.074585 -1.041222 11 1 0 -1.484980 0.723845 -1.872627 12 6 0 -2.140223 -0.884228 -0.499088 13 1 0 -3.069515 -1.012941 0.075544 14 1 0 -2.247665 -1.521963 -1.383321 15 6 0 2.575737 -0.044657 0.219919 16 6 0 0.744168 -0.636480 -0.937990 17 6 0 0.752073 0.740842 -0.855098 18 1 0 3.480491 0.009900 -0.411261 19 1 0 0.372321 -1.252195 -1.744144 20 1 0 0.527387 1.434262 -1.655352 21 1 0 2.844424 -0.139976 1.276691 22 8 0 1.782955 1.115025 0.019508 23 8 0 1.782063 -1.162622 -0.170826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9642063 1.0072570 0.9398755 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.0433847521 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= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999509 0.030944 0.000814 -0.004873 Ang= 3.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487048414 A.U. after 15 cycles NFock= 15 Conv=0.53D-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 -0.001365878 0.003373617 0.002298514 2 1 0.001669217 -0.000227912 -0.000560513 3 6 0.000652892 0.000369874 -0.003113024 4 1 -0.000464069 0.000216197 0.000411357 5 6 0.001683726 0.001350365 0.003335047 6 1 -0.000189222 0.000166977 0.000003578 7 6 -0.001603394 -0.004413058 -0.002155177 8 1 -0.000715539 -0.000322348 0.000430828 9 6 -0.001343799 -0.006209821 0.000631333 10 1 -0.001442565 -0.001195163 0.003137335 11 1 -0.002524122 -0.001367414 -0.000441642 12 6 -0.000516338 0.005812591 -0.002566440 13 1 -0.000783222 0.002079534 -0.001194596 14 1 0.001884918 0.000398010 -0.001214821 15 6 -0.003163317 -0.001189628 -0.003173135 16 6 -0.001054441 -0.003871846 0.004626566 17 6 0.010916690 0.002653500 0.001086437 18 1 0.000346954 -0.000784598 0.000486200 19 1 0.001853050 -0.000164931 -0.000378477 20 1 -0.001267787 0.000737846 0.001653749 21 1 -0.000673980 0.000921004 -0.000525663 22 8 -0.004294716 0.000721857 -0.001522817 23 8 0.002394941 0.000945347 -0.001254638 ------------------------------------------------------------------- Cartesian Forces: Max 0.010916690 RMS 0.002459455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006668207 RMS 0.001268292 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03887 0.00122 0.00284 0.00406 0.00482 Eigenvalues --- 0.01344 0.01446 0.01500 0.01602 0.02302 Eigenvalues --- 0.02371 0.02526 0.02836 0.03215 0.03503 Eigenvalues --- 0.03566 0.04064 0.04361 0.04631 0.05176 Eigenvalues --- 0.05181 0.05463 0.07158 0.07188 0.07498 Eigenvalues --- 0.07539 0.07945 0.08514 0.09094 0.09438 Eigenvalues --- 0.09568 0.10132 0.10653 0.10960 0.11760 Eigenvalues --- 0.11846 0.12588 0.14397 0.18087 0.18941 Eigenvalues --- 0.23057 0.25361 0.25411 0.25762 0.28400 Eigenvalues --- 0.29127 0.29869 0.30383 0.31476 0.31875 Eigenvalues --- 0.31922 0.32751 0.33962 0.35266 0.35267 Eigenvalues --- 0.35969 0.36064 0.37310 0.38790 0.39090 Eigenvalues --- 0.41304 0.41426 0.43780 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 0.56188 0.56096 -0.17593 0.17344 0.15614 D82 R21 D4 D69 D30 1 -0.15602 -0.12302 -0.12148 0.11526 0.11353 RFO step: Lambda0=4.426372004D-05 Lambda=-3.95240565D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05307578 RMS(Int)= 0.00203878 Iteration 2 RMS(Cart)= 0.00244271 RMS(Int)= 0.00063164 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00063163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05978 -0.00018 0.00000 -0.00164 -0.00164 2.05814 R2 2.62217 -0.00162 0.00000 -0.00373 -0.00383 2.61835 R3 2.86498 0.00307 0.00000 0.00265 0.00264 2.86762 R4 4.30368 0.00229 0.00000 0.06990 0.06974 4.37342 R5 2.05299 0.00027 0.00000 0.00140 0.00140 2.05439 R6 2.66752 0.00035 0.00000 0.00045 0.00002 2.66754 R7 2.05514 -0.00017 0.00000 -0.00094 -0.00094 2.05420 R8 2.60286 0.00336 0.00000 0.01710 0.01679 2.61965 R9 2.05571 0.00012 0.00000 0.00058 0.00058 2.05629 R10 2.86030 0.00282 0.00000 0.00582 0.00632 2.86663 R11 4.37555 0.00148 0.00000 -0.07649 -0.07648 4.29907 R12 2.07365 0.00057 0.00000 0.00203 0.00203 2.07569 R13 2.08021 -0.00092 0.00000 -0.00317 -0.00317 2.07705 R14 2.94609 -0.00667 0.00000 -0.02082 -0.02020 2.92589 R15 2.07900 -0.00031 0.00000 -0.00195 -0.00195 2.07705 R16 2.07019 0.00059 0.00000 0.00237 0.00237 2.07256 R17 2.08722 -0.00008 0.00000 0.00008 0.00008 2.08730 R18 2.06840 -0.00084 0.00000 -0.00189 -0.00189 2.06652 R19 2.68150 0.00027 0.00000 0.00608 0.00594 2.68744 R20 2.69407 -0.00200 0.00000 -0.01457 -0.01454 2.67953 R21 2.60751 0.00351 0.00000 0.01248 0.01240 2.61991 R22 2.04166 -0.00031 0.00000 0.00196 0.00196 2.04361 R23 2.63384 -0.00187 0.00000 0.00488 0.00501 2.63885 R24 2.04556 -0.00031 0.00000 -0.00191 -0.00191 2.04364 R25 2.65078 -0.00603 0.00000 -0.02641 -0.02650 2.62429 A1 2.06346 0.00038 0.00000 0.01089 0.01034 2.07380 A2 2.01411 0.00094 0.00000 0.00576 0.00697 2.02108 A3 1.78811 -0.00069 0.00000 -0.01491 -0.01471 1.77340 A4 2.14285 -0.00141 0.00000 -0.01642 -0.01695 2.12590 A5 1.68579 -0.00119 0.00000 -0.02261 -0.02165 1.66414 A6 1.57311 0.00204 0.00000 0.03595 0.03454 1.60765 A7 2.08615 -0.00044 0.00000 0.00149 0.00155 2.08771 A8 2.06497 0.00110 0.00000 0.01084 0.01017 2.07514 A9 2.09340 -0.00041 0.00000 -0.00402 -0.00387 2.08954 A10 2.09291 0.00034 0.00000 -0.00106 -0.00068 2.09223 A11 2.05848 -0.00074 0.00000 0.00100 0.00018 2.05867 A12 2.11025 0.00043 0.00000 -0.00289 -0.00251 2.10773 A13 2.08747 0.00028 0.00000 -0.00247 -0.00248 2.08499 A14 2.05271 -0.00103 0.00000 0.00649 0.00550 2.05821 A15 1.71065 -0.00131 0.00000 -0.00092 -0.00046 1.71020 A16 2.05387 0.00072 0.00000 -0.01037 -0.00950 2.04437 A17 1.69477 0.00019 0.00000 0.01231 0.01233 1.70710 A18 1.70264 0.00120 0.00000 0.00279 0.00240 1.70504 A19 1.93161 -0.00042 0.00000 -0.02248 -0.02118 1.91042 A20 1.90603 0.00072 0.00000 0.00986 0.01054 1.91657 A21 1.93033 0.00173 0.00000 0.02758 0.02473 1.95506 A22 1.82266 0.00085 0.00000 0.01125 0.01077 1.83343 A23 1.92411 -0.00099 0.00000 -0.01392 -0.01287 1.91124 A24 1.94656 -0.00197 0.00000 -0.01391 -0.01342 1.93314 A25 1.94358 0.00087 0.00000 0.01863 0.01617 1.95975 A26 1.85978 0.00051 0.00000 0.00501 0.00553 1.86531 A27 1.95966 0.00013 0.00000 -0.01303 -0.01193 1.94773 A28 1.90795 -0.00185 0.00000 -0.01729 -0.01658 1.89138 A29 1.94282 -0.00047 0.00000 -0.00171 -0.00097 1.94185 A30 1.84485 0.00075 0.00000 0.00752 0.00713 1.85198 A31 1.93366 -0.00008 0.00000 -0.00361 -0.00362 1.93004 A32 1.91407 0.00027 0.00000 0.00559 0.00558 1.91965 A33 1.91573 -0.00058 0.00000 0.00069 0.00066 1.91640 A34 1.92269 -0.00165 0.00000 -0.01562 -0.01557 1.90712 A35 1.91027 -0.00063 0.00000 0.00751 0.00758 1.91785 A36 1.86621 0.00275 0.00000 0.00579 0.00567 1.87188 A37 1.84567 -0.00003 0.00000 0.03016 0.02974 1.87540 A38 1.56912 -0.00007 0.00000 0.02023 0.02077 1.58990 A39 1.70306 0.00151 0.00000 0.03433 0.03487 1.73793 A40 2.23401 -0.00034 0.00000 -0.01686 -0.01870 2.21531 A41 1.91716 -0.00009 0.00000 -0.01254 -0.01321 1.90394 A42 2.03966 -0.00014 0.00000 -0.00868 -0.01023 2.02943 A43 1.87111 -0.00054 0.00000 -0.01955 -0.02029 1.85082 A44 1.54555 -0.00055 0.00000 -0.02610 -0.02513 1.52041 A45 1.85189 0.00006 0.00000 -0.02175 -0.02164 1.83026 A46 2.20660 0.00019 0.00000 0.02187 0.02018 2.22679 A47 1.88382 0.00089 0.00000 0.01032 0.01057 1.89439 A48 2.02931 -0.00049 0.00000 0.00842 0.00725 2.03656 A49 1.85526 -0.00158 0.00000 -0.00698 -0.00727 1.84799 A50 1.84357 -0.00210 0.00000 0.00247 0.00263 1.84620 D1 -0.13533 0.00079 0.00000 0.03401 0.03394 -0.10139 D2 -2.98180 -0.00005 0.00000 0.00374 0.00350 -2.97829 D3 -2.88626 0.00081 0.00000 0.03178 0.03111 -2.85514 D4 0.55046 -0.00003 0.00000 0.00152 0.00068 0.55114 D5 1.74892 -0.00063 0.00000 0.00613 0.00656 1.75548 D6 -1.09755 -0.00146 0.00000 -0.02413 -0.02388 -1.12143 D7 -0.83228 -0.00109 0.00000 -0.11112 -0.11140 -0.94368 D8 1.16483 0.00011 0.00000 -0.10438 -0.10432 1.06051 D9 -2.96985 -0.00073 0.00000 -0.09696 -0.09718 -3.06704 D10 1.92877 -0.00121 0.00000 -0.10771 -0.10775 1.82102 D11 -2.35731 -0.00001 0.00000 -0.10097 -0.10067 -2.45797 D12 -0.20880 -0.00085 0.00000 -0.09356 -0.09353 -0.30233 D13 -2.64522 -0.00143 0.00000 -0.11281 -0.11314 -2.75836 D14 -0.64811 -0.00023 0.00000 -0.10607 -0.10606 -0.75417 D15 1.50039 -0.00107 0.00000 -0.09865 -0.09892 1.40147 D16 -2.99618 0.00025 0.00000 -0.03662 -0.03563 -3.03181 D17 -0.76424 0.00013 0.00000 -0.02709 -0.02680 -0.79104 D18 1.27730 -0.00054 0.00000 -0.02897 -0.02869 1.24861 D19 1.17742 0.00041 0.00000 -0.03679 -0.03612 1.14131 D20 -2.87381 0.00030 0.00000 -0.02726 -0.02729 -2.90110 D21 -0.83227 -0.00038 0.00000 -0.02914 -0.02918 -0.86145 D22 -0.97003 0.00164 0.00000 -0.02346 -0.02177 -0.99180 D23 1.26192 0.00153 0.00000 -0.01393 -0.01294 1.24897 D24 -2.97973 0.00086 0.00000 -0.01580 -0.01484 -2.99456 D25 2.78930 0.00082 0.00000 0.04033 0.04035 2.82966 D26 -0.13281 0.00064 0.00000 0.05546 0.05526 -0.07755 D27 -0.05590 -0.00002 0.00000 0.00897 0.00894 -0.04697 D28 -2.97802 -0.00020 0.00000 0.02409 0.02385 -2.95417 D29 3.00010 0.00018 0.00000 0.00074 0.00105 3.00115 D30 -0.59235 0.00031 0.00000 -0.01699 -0.01655 -0.60890 D31 1.20380 0.00068 0.00000 -0.01257 -0.01256 1.19124 D32 0.08027 0.00001 0.00000 0.01578 0.01585 0.09612 D33 2.77100 0.00013 0.00000 -0.00196 -0.00175 2.76926 D34 -1.71603 0.00051 0.00000 0.00246 0.00224 -1.71379 D35 0.88520 -0.00105 0.00000 -0.08190 -0.08178 0.80342 D36 -1.19406 0.00039 0.00000 -0.07446 -0.07419 -1.26825 D37 3.07722 -0.00088 0.00000 -0.07966 -0.07973 2.99749 D38 -2.69847 -0.00103 0.00000 -0.09734 -0.09724 -2.79571 D39 1.50546 0.00041 0.00000 -0.08990 -0.08965 1.41580 D40 -0.50645 -0.00086 0.00000 -0.09510 -0.09520 -0.60165 D41 -0.91568 0.00005 0.00000 -0.08411 -0.08406 -0.99974 D42 -2.99494 0.00149 0.00000 -0.07667 -0.07647 -3.07141 D43 1.27634 0.00022 0.00000 -0.08187 -0.08202 1.19433 D44 -0.82627 -0.00055 0.00000 -0.03243 -0.03307 -0.85934 D45 -3.09052 -0.00016 0.00000 -0.02888 -0.02882 -3.11934 D46 1.14879 -0.00011 0.00000 -0.02539 -0.02507 1.12372 D47 -2.94422 -0.00059 0.00000 -0.03262 -0.03340 -2.97762 D48 1.07471 -0.00020 0.00000 -0.02907 -0.02915 1.04556 D49 -0.96916 -0.00015 0.00000 -0.02558 -0.02540 -0.99456 D50 1.25755 -0.00164 0.00000 -0.02526 -0.02690 1.23065 D51 -1.00670 -0.00125 0.00000 -0.02171 -0.02266 -1.02936 D52 -3.05058 -0.00120 0.00000 -0.01822 -0.01891 -3.06948 D53 -0.45609 0.00099 0.00000 0.12158 0.12233 -0.33376 D54 1.59421 0.00098 0.00000 0.12812 0.12830 1.72250 D55 -2.65743 0.00050 0.00000 0.12578 0.12641 -2.53103 D56 -2.59803 0.00102 0.00000 0.14080 0.14139 -2.45665 D57 -0.54774 0.00101 0.00000 0.14735 0.14736 -0.40038 D58 1.48381 0.00052 0.00000 0.14501 0.14547 1.62928 D59 1.66872 0.00176 0.00000 0.14382 0.14381 1.81254 D60 -2.56416 0.00175 0.00000 0.15036 0.14978 -2.41438 D61 -0.53262 0.00127 0.00000 0.14802 0.14789 -0.38473 D62 1.75372 0.00022 0.00000 -0.00258 -0.00256 1.75116 D63 -2.39677 -0.00078 0.00000 -0.01361 -0.01355 -2.41032 D64 -0.32243 -0.00082 0.00000 -0.00980 -0.00975 -0.33218 D65 -1.77716 -0.00150 0.00000 -0.02159 -0.02158 -1.79874 D66 2.38030 -0.00064 0.00000 -0.02238 -0.02240 2.35790 D67 0.29791 0.00009 0.00000 -0.01118 -0.01122 0.28669 D68 -0.20463 0.00051 0.00000 0.04047 0.04078 -0.16385 D69 -1.97240 0.00159 0.00000 0.08089 0.08190 -1.89050 D70 1.78366 0.00073 0.00000 0.01069 0.01094 1.79460 D71 1.58605 0.00023 0.00000 0.08604 0.08530 1.67135 D72 -0.18172 0.00131 0.00000 0.12645 0.12642 -0.05530 D73 -2.70884 0.00045 0.00000 0.05625 0.05546 -2.65338 D74 -2.02547 -0.00115 0.00000 -0.00692 -0.00688 -2.03235 D75 2.48994 -0.00007 0.00000 0.03349 0.03425 2.52419 D76 -0.03719 -0.00093 0.00000 -0.03671 -0.03672 -0.07390 D77 -2.07953 0.00006 0.00000 -0.01524 -0.01511 -2.09464 D78 -0.16276 0.00065 0.00000 0.02926 0.02896 -0.13379 D79 2.56732 -0.00062 0.00000 -0.05445 -0.05466 2.51266 D80 2.22431 0.00037 0.00000 -0.00161 -0.00213 2.22218 D81 0.22328 0.00055 0.00000 0.02669 0.02679 0.25008 D82 -2.37462 -0.00041 0.00000 -0.04069 -0.04041 -2.41503 Item Value Threshold Converged? Maximum Force 0.006668 0.000450 NO RMS Force 0.001268 0.000300 NO Maximum Displacement 0.305018 0.001800 NO RMS Displacement 0.052738 0.001200 NO Predicted change in Energy=-2.794411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182141 1.369581 0.346142 2 1 0 -1.128871 2.456951 0.314935 3 6 0 -0.841786 0.717602 1.520401 4 1 0 -0.439333 1.287517 2.354125 5 6 0 -0.716165 -0.688346 1.508257 6 1 0 -0.180097 -1.191022 2.309254 7 6 0 -1.032812 -1.358938 0.337035 8 1 0 -0.821121 -2.423186 0.255704 9 6 0 -2.070109 0.721555 -0.699956 10 1 0 -3.075596 1.160794 -0.649361 11 1 0 -1.701466 0.967698 -1.705736 12 6 0 -2.165800 -0.812156 -0.510618 13 1 0 -3.100376 -1.037734 0.022074 14 1 0 -2.233383 -1.328565 -1.475822 15 6 0 2.568966 -0.083427 0.181074 16 6 0 0.693297 -0.602165 -0.937067 17 6 0 0.741559 0.776138 -0.795458 18 1 0 3.460292 -0.005216 -0.466578 19 1 0 0.331151 -1.155100 -1.792995 20 1 0 0.471979 1.524366 -1.528271 21 1 0 2.863314 -0.222193 1.225086 22 8 0 1.781160 1.095169 0.068239 23 8 0 1.762299 -1.170434 -0.241151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089121 0.000000 3 C 1.385570 2.135627 0.000000 4 H 2.142544 2.449762 1.087136 0.000000 5 C 2.408881 3.389283 1.411601 2.167063 0.000000 6 H 3.378549 4.264410 2.168633 2.492463 1.087037 7 C 2.732617 3.817162 2.397679 3.380028 1.386261 8 H 3.810983 4.890190 3.385917 4.280005 2.142329 9 C 1.517480 2.219804 2.537475 3.508155 2.949100 10 H 2.149369 2.529748 3.145504 3.998358 3.693447 11 H 2.154393 2.574655 3.348068 4.263535 3.747406 12 C 2.541967 3.527580 2.866742 3.949185 2.488499 13 H 3.095127 4.023111 3.229151 4.233957 2.831125 14 H 3.421206 4.330922 3.885961 4.973026 3.408307 15 C 4.026076 4.488368 3.750823 3.956198 3.594361 16 C 3.008601 3.774387 3.183931 3.960517 2.823760 17 C 2.314313 2.748930 2.805995 3.402335 3.094636 18 H 4.909457 5.266256 4.793582 4.983432 4.670057 19 H 3.638678 4.429667 3.982636 4.874282 3.494709 20 H 2.504695 2.613397 3.416321 3.994945 3.940594 21 H 4.435312 4.893233 3.833822 3.802819 3.620795 22 O 2.988927 3.222358 3.021783 3.192626 3.389869 23 O 3.932724 4.671833 3.667288 4.198114 3.071745 6 7 8 9 10 6 H 0.000000 7 C 2.155218 0.000000 8 H 2.479155 1.088141 0.000000 9 C 4.035523 2.545543 3.516056 0.000000 10 H 4.761130 3.390427 4.329747 1.098406 0.000000 11 H 4.805703 3.167531 4.015015 1.099125 1.743974 12 C 3.469616 1.516954 2.234016 1.548314 2.177041 13 H 3.712508 2.115938 2.677510 2.162840 2.298906 14 H 4.308330 2.174568 2.488144 2.198094 2.754863 15 C 3.648735 3.824142 4.119798 4.790118 5.839417 16 C 3.412942 2.274972 2.651845 3.073251 4.170774 17 C 3.789249 2.998247 3.712490 2.813819 3.839267 18 H 4.729040 4.760919 4.969786 5.582831 6.641598 19 H 4.134140 2.537513 2.670756 3.237687 4.275183 20 H 4.746066 3.749294 4.520823 2.791562 3.672867 21 H 3.372892 4.154590 4.399902 5.379137 6.379409 22 O 3.754378 3.743439 4.380164 3.944868 4.909922 23 O 3.205915 2.860503 2.913814 4.298544 5.385767 11 12 13 14 15 11 H 0.000000 12 C 2.193580 0.000000 13 H 2.994000 1.099126 0.000000 14 H 2.368253 1.096752 1.754980 0.000000 15 C 4.785552 4.840196 5.751298 5.230509 0.000000 16 C 2.964829 2.898343 3.937211 3.063228 2.244429 17 C 2.614129 3.325139 4.326540 3.707148 2.243186 18 H 5.396835 5.683838 6.659372 5.931927 1.104550 19 H 2.940310 2.827873 3.883765 2.589888 3.170686 20 H 2.250607 3.667810 4.661507 3.932041 3.147096 21 H 5.553627 5.352823 6.138236 5.873268 1.093553 22 O 3.910488 4.421703 5.327363 4.937121 1.422132 23 O 4.326001 3.953598 4.871602 4.185080 1.417945 16 17 18 19 20 16 C 0.000000 17 C 1.386399 0.000000 18 H 2.869490 2.847839 0.000000 19 H 1.081434 2.212057 3.587916 0.000000 20 H 2.218251 1.081450 3.520913 2.696192 0.000000 21 H 3.086788 3.095337 1.806983 4.048577 4.043505 22 O 2.252782 1.388713 2.077586 3.260434 2.108793 23 O 1.396422 2.266784 2.071650 2.111076 3.253237 21 22 23 21 H 0.000000 22 O 2.060291 0.000000 23 O 2.064278 2.286708 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195520 1.374763 0.155077 2 1 0 -1.158549 2.455648 0.026602 3 6 0 -0.873434 0.837633 1.391020 4 1 0 -0.500196 1.487566 2.178513 5 6 0 -0.725552 -0.561212 1.509271 6 1 0 -0.201165 -0.979896 2.364473 7 6 0 -1.003298 -1.340344 0.396829 8 1 0 -0.773064 -2.403655 0.417154 9 6 0 -2.047723 0.619240 -0.847758 10 1 0 -3.060894 1.043304 -0.859960 11 1 0 -1.658814 0.780077 -1.863119 12 6 0 -2.123923 -0.892568 -0.522326 13 1 0 -3.067435 -1.085708 0.007353 14 1 0 -2.160095 -1.495140 -1.438003 15 6 0 2.580776 -0.020280 0.207343 16 6 0 0.740994 -0.671133 -0.901285 17 6 0 0.764231 0.714966 -0.884198 18 1 0 3.486139 0.014969 -0.424406 19 1 0 0.408315 -1.305448 -1.711513 20 1 0 0.500730 1.389055 -1.687755 21 1 0 2.851978 -0.058955 1.266027 22 8 0 1.777560 1.129117 -0.029700 23 8 0 1.801658 -1.155143 -0.132701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9688368 1.0036177 0.9316460 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 650.3331727966 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= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004027 -0.002944 -0.002432 Ang= 0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489371285 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 -0.000452068 -0.001317014 0.000709094 2 1 0.000707937 -0.000064490 -0.000251318 3 6 -0.000173641 -0.000314519 0.000118778 4 1 -0.000051981 -0.000037295 0.000023794 5 6 -0.000052948 0.000408397 -0.001089229 6 1 -0.000150779 0.000012862 0.000074124 7 6 0.000670398 0.001317900 0.000552681 8 1 -0.000570601 -0.000154108 0.000429900 9 6 0.001348756 0.000953254 -0.000933461 10 1 -0.000078490 -0.000406108 0.000869228 11 1 -0.000497660 0.001026835 -0.000602305 12 6 -0.000550550 -0.000524996 0.001542502 13 1 -0.000480165 -0.000939018 -0.000880923 14 1 0.000847166 0.000480883 -0.000164090 15 6 0.000151206 0.000775342 0.000259768 16 6 -0.000929747 0.000465075 0.000841953 17 6 -0.000356746 -0.001034807 -0.001038100 18 1 -0.000013831 0.000213481 0.000035910 19 1 0.000942190 -0.000064961 -0.000268486 20 1 -0.000742480 -0.000139401 0.000185646 21 1 -0.000066768 -0.000097846 -0.000003620 22 8 0.001052108 0.000121999 -0.000211102 23 8 -0.000551305 -0.000681465 -0.000200743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542502 RMS 0.000636378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837323 RMS 0.000276122 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00102 0.00276 0.00440 0.00516 Eigenvalues --- 0.01346 0.01450 0.01504 0.01606 0.02305 Eigenvalues --- 0.02378 0.02529 0.02843 0.03219 0.03510 Eigenvalues --- 0.03597 0.04073 0.04363 0.04639 0.05182 Eigenvalues --- 0.05184 0.05468 0.07192 0.07198 0.07504 Eigenvalues --- 0.07547 0.07945 0.08533 0.09167 0.09444 Eigenvalues --- 0.09618 0.10145 0.10668 0.10962 0.11797 Eigenvalues --- 0.11859 0.12606 0.14486 0.18315 0.18958 Eigenvalues --- 0.23077 0.25470 0.25622 0.25767 0.28549 Eigenvalues --- 0.29148 0.29878 0.30400 0.31495 0.31894 Eigenvalues --- 0.31937 0.32751 0.33964 0.35267 0.35267 Eigenvalues --- 0.35971 0.36064 0.37309 0.38790 0.39090 Eigenvalues --- 0.41414 0.41515 0.43823 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.56267 -0.56032 0.17487 -0.17403 -0.15836 D82 R21 D4 D69 D30 1 0.15428 0.12336 0.12035 -0.11497 -0.11447 RFO step: Lambda0=1.736807929D-07 Lambda=-1.37231063D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06352081 RMS(Int)= 0.00221293 Iteration 2 RMS(Cart)= 0.00283075 RMS(Int)= 0.00050984 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00050983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05814 -0.00002 0.00000 0.00014 0.00014 2.05828 R2 2.61835 -0.00031 0.00000 -0.00541 -0.00531 2.61304 R3 2.86762 -0.00060 0.00000 -0.00476 -0.00467 2.86295 R4 4.37342 -0.00022 0.00000 -0.01199 -0.01200 4.36142 R5 2.05439 -0.00002 0.00000 -0.00010 -0.00010 2.05429 R6 2.66754 -0.00071 0.00000 -0.00407 -0.00396 2.66358 R7 2.05420 -0.00003 0.00000 -0.00007 -0.00007 2.05413 R8 2.61965 -0.00084 0.00000 -0.00797 -0.00796 2.61169 R9 2.05629 0.00001 0.00000 0.00098 0.00098 2.05726 R10 2.86663 -0.00028 0.00000 -0.00194 -0.00200 2.86463 R11 4.29907 -0.00011 0.00000 0.02425 0.02418 4.32325 R12 2.07569 -0.00005 0.00000 0.00046 0.00046 2.07614 R13 2.07705 0.00061 0.00000 0.00231 0.00231 2.07936 R14 2.92589 0.00058 0.00000 0.01339 0.01341 2.93930 R15 2.07705 0.00017 0.00000 0.00031 0.00031 2.07735 R16 2.07256 -0.00014 0.00000 0.00095 0.00095 2.07352 R17 2.08730 -0.00002 0.00000 -0.00042 -0.00042 2.08688 R18 2.06652 -0.00001 0.00000 0.00020 0.00020 2.06672 R19 2.68744 -0.00057 0.00000 -0.00781 -0.00740 2.68004 R20 2.67953 0.00060 0.00000 0.01116 0.01170 2.69123 R21 2.61991 -0.00060 0.00000 -0.00508 -0.00581 2.61410 R22 2.04361 -0.00007 0.00000 -0.00008 -0.00008 2.04353 R23 2.63885 -0.00002 0.00000 -0.00578 -0.00589 2.63297 R24 2.04364 -0.00004 0.00000 -0.00082 -0.00082 2.04282 R25 2.62429 0.00062 0.00000 0.00893 0.00866 2.63294 A1 2.07380 -0.00008 0.00000 -0.00200 -0.00174 2.07206 A2 2.02108 -0.00027 0.00000 -0.00187 -0.00159 2.01949 A3 1.77340 -0.00011 0.00000 -0.02423 -0.02366 1.74974 A4 2.12590 0.00042 0.00000 0.00441 0.00390 2.12980 A5 1.66414 0.00034 0.00000 0.02693 0.02682 1.69096 A6 1.60765 -0.00040 0.00000 -0.00524 -0.00592 1.60173 A7 2.08771 0.00015 0.00000 0.00327 0.00357 2.09128 A8 2.07514 -0.00019 0.00000 -0.00361 -0.00417 2.07097 A9 2.08954 0.00004 0.00000 0.00225 0.00245 2.09199 A10 2.09223 -0.00013 0.00000 -0.00111 -0.00082 2.09140 A11 2.05867 0.00020 0.00000 0.00583 0.00521 2.06388 A12 2.10773 -0.00006 0.00000 -0.00441 -0.00413 2.10360 A13 2.08499 -0.00007 0.00000 -0.00752 -0.00754 2.07745 A14 2.05821 0.00019 0.00000 0.02331 0.02292 2.08113 A15 1.71020 0.00032 0.00000 -0.00242 -0.00231 1.70788 A16 2.04437 -0.00017 0.00000 -0.01233 -0.01179 2.03258 A17 1.70710 0.00004 0.00000 0.01934 0.01980 1.72690 A18 1.70504 -0.00026 0.00000 -0.02482 -0.02547 1.67957 A19 1.91042 0.00011 0.00000 -0.00745 -0.00697 1.90345 A20 1.91657 -0.00013 0.00000 -0.00219 -0.00162 1.91495 A21 1.95506 -0.00034 0.00000 0.00504 0.00317 1.95823 A22 1.83343 -0.00007 0.00000 0.00108 0.00080 1.83423 A23 1.91124 -0.00022 0.00000 -0.00894 -0.00811 1.90314 A24 1.93314 0.00067 0.00000 0.01190 0.01217 1.94531 A25 1.95975 -0.00021 0.00000 0.00778 0.00536 1.96511 A26 1.86531 0.00013 0.00000 0.01090 0.01139 1.87670 A27 1.94773 0.00001 0.00000 -0.01277 -0.01206 1.93566 A28 1.89138 0.00033 0.00000 0.01469 0.01530 1.90667 A29 1.94185 -0.00008 0.00000 -0.01107 -0.01048 1.93138 A30 1.85198 -0.00015 0.00000 -0.00851 -0.00875 1.84323 A31 1.93004 0.00003 0.00000 0.00026 0.00026 1.93029 A32 1.91965 -0.00015 0.00000 -0.00387 -0.00372 1.91593 A33 1.91640 0.00019 0.00000 0.00228 0.00248 1.91887 A34 1.90712 0.00010 0.00000 0.00822 0.00813 1.91525 A35 1.91785 -0.00004 0.00000 -0.00829 -0.00844 1.90942 A36 1.87188 -0.00013 0.00000 0.00143 0.00133 1.87321 A37 1.87540 -0.00016 0.00000 -0.00183 -0.00371 1.87169 A38 1.58990 0.00023 0.00000 -0.01644 -0.01568 1.57422 A39 1.73793 0.00007 0.00000 0.02034 0.02141 1.75934 A40 2.21531 0.00005 0.00000 0.00150 0.00157 2.21689 A41 1.90394 0.00014 0.00000 0.00162 0.00143 1.90537 A42 2.02943 -0.00027 0.00000 -0.00267 -0.00249 2.02694 A43 1.85082 0.00006 0.00000 0.01217 0.01048 1.86129 A44 1.52041 -0.00013 0.00000 0.00498 0.00565 1.52606 A45 1.83026 -0.00006 0.00000 -0.01576 -0.01473 1.81553 A46 2.22679 0.00017 0.00000 -0.00224 -0.00217 2.22461 A47 1.89439 -0.00004 0.00000 0.00443 0.00429 1.89868 A48 2.03656 -0.00007 0.00000 -0.00446 -0.00432 2.03223 A49 1.84799 0.00010 0.00000 0.00484 0.00380 1.85178 A50 1.84620 -0.00004 0.00000 0.00108 0.00044 1.84664 D1 -0.10139 0.00009 0.00000 0.01433 0.01426 -0.08712 D2 -2.97829 0.00009 0.00000 0.00594 0.00600 -2.97229 D3 -2.85514 -0.00004 0.00000 0.01316 0.01295 -2.84219 D4 0.55114 -0.00005 0.00000 0.00477 0.00469 0.55583 D5 1.75548 0.00015 0.00000 0.00164 0.00221 1.75768 D6 -1.12143 0.00014 0.00000 -0.00675 -0.00605 -1.12749 D7 -0.94368 -0.00050 0.00000 -0.09415 -0.09432 -1.03800 D8 1.06051 -0.00059 0.00000 -0.09825 -0.09813 0.96238 D9 -3.06704 -0.00007 0.00000 -0.08100 -0.08137 3.13478 D10 1.82102 -0.00033 0.00000 -0.09309 -0.09312 1.72790 D11 -2.45797 -0.00043 0.00000 -0.09720 -0.09693 -2.55491 D12 -0.30233 0.00010 0.00000 -0.07995 -0.08017 -0.38250 D13 -2.75836 -0.00013 0.00000 -0.06401 -0.06461 -2.82297 D14 -0.75417 -0.00022 0.00000 -0.06812 -0.06842 -0.82259 D15 1.40147 0.00030 0.00000 -0.05087 -0.05165 1.34982 D16 -3.03181 -0.00027 0.00000 -0.08107 -0.08131 -3.11312 D17 -0.79104 -0.00012 0.00000 -0.07981 -0.07990 -0.87094 D18 1.24861 -0.00023 0.00000 -0.08431 -0.08401 1.16460 D19 1.14131 -0.00026 0.00000 -0.08132 -0.08155 1.05975 D20 -2.90110 -0.00011 0.00000 -0.08006 -0.08014 -2.98125 D21 -0.86145 -0.00022 0.00000 -0.08455 -0.08425 -0.94571 D22 -0.99180 -0.00067 0.00000 -0.08783 -0.08752 -1.07932 D23 1.24897 -0.00051 0.00000 -0.08657 -0.08611 1.16286 D24 -2.99456 -0.00062 0.00000 -0.09107 -0.09022 -3.08478 D25 2.82966 0.00010 0.00000 0.03039 0.03032 2.85998 D26 -0.07755 0.00006 0.00000 0.02949 0.02967 -0.04788 D27 -0.04697 0.00008 0.00000 0.02183 0.02188 -0.02508 D28 -2.95417 0.00004 0.00000 0.02093 0.02123 -2.93294 D29 3.00115 0.00011 0.00000 0.00605 0.00581 3.00696 D30 -0.60890 -0.00004 0.00000 0.01081 0.01111 -0.59779 D31 1.19124 -0.00011 0.00000 -0.01321 -0.01400 1.17723 D32 0.09612 0.00008 0.00000 0.00466 0.00468 0.10080 D33 2.76926 -0.00007 0.00000 0.00942 0.00998 2.77923 D34 -1.71379 -0.00014 0.00000 -0.01460 -0.01514 -1.72893 D35 0.80342 -0.00003 0.00000 -0.09026 -0.09038 0.71304 D36 -1.26825 -0.00039 0.00000 -0.11955 -0.11980 -1.38805 D37 2.99749 -0.00029 0.00000 -0.10902 -0.10956 2.88792 D38 -2.79571 -0.00016 0.00000 -0.08461 -0.08439 -2.88010 D39 1.41580 -0.00052 0.00000 -0.11390 -0.11381 1.30199 D40 -0.60165 -0.00042 0.00000 -0.10337 -0.10357 -0.70521 D41 -0.99974 -0.00030 0.00000 -0.07930 -0.07847 -1.07821 D42 -3.07141 -0.00066 0.00000 -0.10858 -0.10789 3.10388 D43 1.19433 -0.00056 0.00000 -0.09805 -0.09765 1.09667 D44 -0.85934 -0.00002 0.00000 -0.07526 -0.07517 -0.93451 D45 -3.11934 -0.00012 0.00000 -0.06942 -0.06939 3.09445 D46 1.12372 0.00010 0.00000 -0.06560 -0.06582 1.05790 D47 -2.97762 -0.00004 0.00000 -0.07165 -0.07171 -3.04933 D48 1.04556 -0.00014 0.00000 -0.06580 -0.06594 0.97962 D49 -0.99456 0.00009 0.00000 -0.06198 -0.06236 -1.05693 D50 1.23065 0.00019 0.00000 -0.05759 -0.05790 1.17274 D51 -1.02936 0.00009 0.00000 -0.05175 -0.05212 -1.08148 D52 -3.06948 0.00031 0.00000 -0.04793 -0.04855 -3.11803 D53 -0.33376 0.00000 0.00000 0.11469 0.11459 -0.21918 D54 1.72250 0.00025 0.00000 0.14210 0.14208 1.86458 D55 -2.53103 0.00022 0.00000 0.13435 0.13461 -2.39642 D56 -2.45665 0.00025 0.00000 0.12698 0.12689 -2.32976 D57 -0.40038 0.00049 0.00000 0.15439 0.15438 -0.24600 D58 1.62928 0.00046 0.00000 0.14664 0.14691 1.77619 D59 1.81254 0.00008 0.00000 0.12412 0.12377 1.93631 D60 -2.41438 0.00032 0.00000 0.15154 0.15126 -2.26312 D61 -0.38473 0.00029 0.00000 0.14379 0.14380 -0.24093 D62 1.75116 0.00014 0.00000 0.04298 0.04284 1.79400 D63 -2.41032 0.00015 0.00000 0.04612 0.04601 -2.36431 D64 -0.33218 0.00008 0.00000 0.04157 0.04117 -0.29102 D65 -1.79874 0.00014 0.00000 -0.00482 -0.00476 -1.80350 D66 2.35790 0.00000 0.00000 -0.00124 -0.00122 2.35668 D67 0.28669 -0.00002 0.00000 -0.00735 -0.00706 0.27963 D68 -0.16385 0.00020 0.00000 0.08951 0.08949 -0.07436 D69 -1.89050 0.00024 0.00000 0.07379 0.07423 -1.81627 D70 1.79460 0.00014 0.00000 0.07927 0.07957 1.87417 D71 1.67135 0.00039 0.00000 0.06639 0.06589 1.73724 D72 -0.05530 0.00043 0.00000 0.05067 0.05063 -0.00467 D73 -2.65338 0.00033 0.00000 0.05616 0.05597 -2.59741 D74 -2.03235 0.00013 0.00000 0.06638 0.06605 -1.96630 D75 2.52419 0.00017 0.00000 0.05066 0.05079 2.57498 D76 -0.07390 0.00008 0.00000 0.05614 0.05613 -0.01777 D77 -2.09464 0.00011 0.00000 -0.03620 -0.03494 -2.12958 D78 -0.13379 0.00000 0.00000 -0.02868 -0.02895 -0.16274 D79 2.51266 -0.00013 0.00000 -0.02737 -0.02751 2.48515 D80 2.22218 0.00001 0.00000 -0.05012 -0.05155 2.17063 D81 0.25008 -0.00002 0.00000 -0.05838 -0.05826 0.19182 D82 -2.41503 -0.00019 0.00000 -0.05397 -0.05396 -2.46898 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.263025 0.001800 NO RMS Displacement 0.063627 0.001200 NO Predicted change in Energy=-1.025639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147044 1.360844 0.365928 2 1 0 -1.046964 2.444846 0.330245 3 6 0 -0.817735 0.701302 1.535794 4 1 0 -0.390611 1.256132 2.367344 5 6 0 -0.747205 -0.706365 1.521316 6 1 0 -0.245274 -1.230926 2.330310 7 6 0 -1.067667 -1.365410 0.349558 8 1 0 -0.896939 -2.438557 0.283369 9 6 0 -2.074527 0.752164 -0.665837 10 1 0 -3.081771 1.170641 -0.534073 11 1 0 -1.764149 1.064495 -1.674244 12 6 0 -2.149174 -0.796959 -0.547744 13 1 0 -3.119859 -1.081149 -0.117112 14 1 0 -2.118957 -1.262815 -1.540739 15 6 0 2.574051 -0.029934 0.172799 16 6 0 0.702458 -0.645397 -0.908262 17 6 0 0.719762 0.736073 -0.838810 18 1 0 3.469788 0.004419 -0.472196 19 1 0 0.364401 -1.251412 -1.737642 20 1 0 0.403825 1.436631 -1.599072 21 1 0 2.860711 -0.097429 1.226061 22 8 0 1.787608 1.131635 -0.036001 23 8 0 1.770230 -1.153935 -0.171680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089197 0.000000 3 C 1.382761 2.132098 0.000000 4 H 2.142154 2.448186 1.087081 0.000000 5 C 2.401697 3.382106 1.409508 2.166637 0.000000 6 H 3.374798 4.260783 2.166211 2.491576 1.087000 7 C 2.727458 3.810361 2.396022 3.376736 1.382047 8 H 3.808519 4.885932 3.381354 4.272007 2.134343 9 C 1.515009 2.216583 2.535605 3.505673 2.944949 10 H 2.142276 2.551683 3.103303 3.958266 3.632901 11 H 2.151962 2.537263 3.366297 4.272911 3.792324 12 C 2.548563 3.534832 2.891133 3.975609 2.500947 13 H 3.176264 4.114567 3.347985 4.368546 2.907644 14 H 3.385790 4.289114 3.875047 4.960381 3.401105 15 C 3.977199 4.388744 3.727824 3.906304 3.647848 16 C 3.011515 3.760848 3.177734 3.942107 2.829856 17 C 2.307964 2.721749 2.829108 3.432611 3.130944 18 H 4.884412 5.196214 4.785449 4.953025 4.718297 19 H 3.678771 4.464352 3.990730 4.869162 3.486194 20 H 2.504429 2.616018 3.443879 4.049218 3.956529 21 H 4.350688 4.747164 3.776886 3.702127 3.670835 22 O 2.970903 3.145386 3.073034 3.245952 3.496964 23 O 3.888911 4.597797 3.613161 4.113915 3.066599 6 7 8 9 10 6 H 0.000000 7 C 2.148906 0.000000 8 H 2.464347 1.088657 0.000000 9 C 4.031837 2.555173 3.531063 0.000000 10 H 4.692326 3.356928 4.297442 1.098647 0.000000 11 H 4.859258 3.238100 4.105566 1.100350 1.745676 12 C 3.477982 1.515897 2.225688 1.555410 2.177469 13 H 3.778299 2.123694 2.635207 2.180562 2.290384 14 H 4.300782 2.165400 2.490596 2.197173 2.803942 15 C 3.747777 3.882892 4.226282 4.787929 5.824892 16 C 3.424819 2.287765 2.682065 3.118268 4.214072 17 C 3.852753 3.003889 3.735141 2.799684 3.838407 18 H 4.814749 4.810427 5.060367 5.597862 6.654835 19 H 4.113436 2.533815 2.661725 3.333385 4.380756 20 H 4.793457 3.716702 4.500295 2.735261 3.654361 21 H 3.485875 4.219975 4.526530 5.353284 6.326070 22 O 3.913276 3.812674 4.478288 3.931511 4.894941 23 O 3.213742 2.893108 2.995182 4.319672 5.392300 11 12 13 14 15 11 H 0.000000 12 C 2.209583 0.000000 13 H 2.977649 1.099289 0.000000 14 H 2.357983 1.097257 1.749720 0.000000 15 C 4.840384 4.839046 5.797388 5.145924 0.000000 16 C 3.097516 2.878324 3.927582 2.956622 2.247298 17 C 2.641141 3.265839 4.308808 3.542115 2.246888 18 H 5.473827 5.676324 6.687899 5.829386 1.104330 19 H 3.146136 2.817880 3.846450 2.491178 3.166125 20 H 2.200965 3.551341 4.577310 3.695245 3.162313 21 H 5.581322 5.360473 6.207981 5.814671 1.093659 22 O 3.911946 4.413571 5.383885 4.822746 1.418215 23 O 4.435196 3.953554 4.890935 4.124555 1.424139 16 17 18 19 20 16 C 0.000000 17 C 1.383323 0.000000 18 H 2.875853 2.869210 0.000000 19 H 1.081392 2.210040 3.580768 0.000000 20 H 2.213875 1.081016 3.566681 2.691901 0.000000 21 H 3.084421 3.089025 1.807048 4.043114 4.046109 22 O 2.257484 1.393294 2.071380 3.255767 2.109756 23 O 1.393306 2.262891 2.078603 2.106679 3.258151 21 22 23 21 H 0.000000 22 O 2.062752 0.000000 23 O 2.063742 2.289660 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145527 1.366323 0.261618 2 1 0 -1.046741 2.449497 0.203949 3 6 0 -0.850782 0.734871 1.455947 4 1 0 -0.450528 1.309944 2.287111 5 6 0 -0.776803 -0.672548 1.476194 6 1 0 -0.298756 -1.176880 2.312071 7 6 0 -1.059801 -1.359345 0.310743 8 1 0 -0.884809 -2.433240 0.274644 9 6 0 -2.039656 0.731364 -0.783664 10 1 0 -3.051364 1.149879 -0.692469 11 1 0 -1.699211 1.021254 -1.789066 12 6 0 -2.114541 -0.814832 -0.632110 13 1 0 -3.097344 -1.091800 -0.224897 14 1 0 -2.052917 -1.303367 -1.612676 15 6 0 2.582731 -0.017869 0.214559 16 6 0 0.746462 -0.663450 -0.908689 17 6 0 0.758648 0.719297 -0.870713 18 1 0 3.497728 0.004173 -0.403372 19 1 0 0.435276 -1.289390 -1.733779 20 1 0 0.464634 1.401235 -1.656278 21 1 0 2.837140 -0.060243 1.277371 22 8 0 1.800546 1.136320 -0.044996 23 8 0 1.792267 -1.151811 -0.128243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9554076 1.0007678 0.9303582 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 649.5995211226 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999536 -0.029740 0.002208 0.006151 Ang= -3.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490133566 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.000301053 0.001705355 -0.001260507 2 1 0.000050592 0.000048513 -0.000085726 3 6 0.000019916 0.000483290 0.000059120 4 1 -0.000003344 0.000026112 0.000000576 5 6 0.000128465 -0.000478080 0.001315742 6 1 0.000064886 -0.000075879 -0.000019751 7 6 -0.000719363 -0.001139555 -0.000947254 8 1 -0.000057858 0.000003685 -0.000183445 9 6 -0.001058464 -0.000357282 0.001015256 10 1 0.000130373 0.000155709 0.000450442 11 1 -0.000937782 -0.000665262 0.000433335 12 6 0.000791500 0.000303152 -0.001237208 13 1 0.000112062 0.000341014 -0.000115594 14 1 0.000461729 -0.000257993 0.000002247 15 6 -0.000369127 -0.002328106 -0.000499527 16 6 -0.001046881 -0.000827518 0.000342136 17 6 0.002542837 0.000707743 0.000655169 18 1 0.000060411 -0.000440348 0.000049806 19 1 -0.000383061 -0.000010789 -0.000014964 20 1 0.000186340 0.000046995 -0.000040829 21 1 0.000040426 0.000302718 0.000019930 22 8 -0.002251316 0.000786620 -0.000161817 23 8 0.001936607 0.001669907 0.000222863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542837 RMS 0.000800001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001665192 RMS 0.000363319 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00114 0.00284 0.00448 0.00515 Eigenvalues --- 0.01346 0.01451 0.01505 0.01608 0.02307 Eigenvalues --- 0.02383 0.02536 0.02844 0.03220 0.03513 Eigenvalues --- 0.03616 0.04080 0.04364 0.04645 0.05186 Eigenvalues --- 0.05186 0.05471 0.07200 0.07222 0.07509 Eigenvalues --- 0.07550 0.07946 0.08542 0.09209 0.09463 Eigenvalues --- 0.09645 0.10157 0.10677 0.10969 0.11808 Eigenvalues --- 0.11869 0.12634 0.14533 0.18479 0.18987 Eigenvalues --- 0.23144 0.25521 0.25772 0.25817 0.28636 Eigenvalues --- 0.29246 0.29885 0.30411 0.31508 0.31907 Eigenvalues --- 0.31976 0.32751 0.33969 0.35267 0.35268 Eigenvalues --- 0.35972 0.36064 0.37358 0.38790 0.39098 Eigenvalues --- 0.41493 0.41588 0.43855 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.56218 -0.56121 0.17521 -0.17379 -0.15780 D82 R21 D4 D30 D12 1 0.15438 0.12369 0.11977 -0.11538 -0.11473 RFO step: Lambda0=1.894011424D-07 Lambda=-5.91415562D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03589323 RMS(Int)= 0.00094143 Iteration 2 RMS(Cart)= 0.00115371 RMS(Int)= 0.00027874 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00027874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05828 0.00006 0.00000 -0.00022 -0.00022 2.05807 R2 2.61304 0.00057 0.00000 0.00011 0.00007 2.61311 R3 2.86295 0.00044 0.00000 -0.00211 -0.00211 2.86084 R4 4.36142 0.00054 0.00000 0.01251 0.01250 4.37392 R5 2.05429 0.00001 0.00000 -0.00002 -0.00002 2.05427 R6 2.66358 0.00104 0.00000 0.00397 0.00394 2.66752 R7 2.05413 0.00005 0.00000 0.00020 0.00020 2.05434 R8 2.61169 0.00112 0.00000 0.00161 0.00162 2.61331 R9 2.05726 0.00000 0.00000 0.00029 0.00029 2.05756 R10 2.86463 -0.00006 0.00000 -0.00261 -0.00255 2.86208 R11 4.32325 -0.00011 0.00000 0.00406 0.00404 4.32729 R12 2.07614 -0.00001 0.00000 -0.00011 -0.00011 2.07603 R13 2.07936 -0.00085 0.00000 -0.00279 -0.00279 2.07657 R14 2.93930 -0.00010 0.00000 0.00438 0.00447 2.94377 R15 2.07735 -0.00023 0.00000 -0.00079 -0.00079 2.07657 R16 2.07352 0.00012 0.00000 0.00086 0.00086 2.07438 R17 2.08688 0.00001 0.00000 0.00013 0.00013 2.08701 R18 2.06672 0.00001 0.00000 0.00013 0.00013 2.06685 R19 2.68004 0.00142 0.00000 0.01157 0.01169 2.69173 R20 2.69123 -0.00167 0.00000 -0.01333 -0.01320 2.67803 R21 2.61410 0.00066 0.00000 -0.00097 -0.00118 2.61292 R22 2.04353 0.00014 0.00000 0.00008 0.00008 2.04362 R23 2.63297 0.00048 0.00000 0.00435 0.00430 2.63727 R24 2.04282 0.00000 0.00000 0.00030 0.00030 2.04312 R25 2.63294 -0.00141 0.00000 -0.00718 -0.00723 2.62571 A1 2.07206 0.00018 0.00000 0.00389 0.00386 2.07592 A2 2.01949 0.00035 0.00000 0.00267 0.00309 2.02259 A3 1.74974 0.00004 0.00000 -0.00640 -0.00640 1.74334 A4 2.12980 -0.00060 0.00000 -0.01207 -0.01257 2.11723 A5 1.69096 -0.00041 0.00000 -0.00203 -0.00167 1.68929 A6 1.60173 0.00055 0.00000 0.02267 0.02233 1.62406 A7 2.09128 -0.00013 0.00000 0.00214 0.00230 2.09358 A8 2.07097 0.00025 0.00000 0.00127 0.00091 2.07188 A9 2.09199 -0.00010 0.00000 -0.00288 -0.00268 2.08931 A10 2.09140 0.00018 0.00000 -0.00039 -0.00022 2.09119 A11 2.06388 -0.00026 0.00000 0.00231 0.00199 2.06587 A12 2.10360 0.00004 0.00000 -0.00350 -0.00336 2.10024 A13 2.07745 0.00011 0.00000 0.00095 0.00096 2.07840 A14 2.08113 -0.00020 0.00000 0.01112 0.01061 2.09175 A15 1.70788 -0.00031 0.00000 0.00033 0.00067 1.70855 A16 2.03258 0.00010 0.00000 -0.00609 -0.00570 2.02689 A17 1.72690 0.00005 0.00000 0.00306 0.00301 1.72991 A18 1.67957 0.00027 0.00000 -0.01676 -0.01702 1.66254 A19 1.90345 -0.00025 0.00000 -0.01023 -0.00965 1.89380 A20 1.91495 0.00026 0.00000 0.00480 0.00526 1.92021 A21 1.95823 0.00042 0.00000 0.00962 0.00796 1.96620 A22 1.83423 0.00004 0.00000 0.00048 0.00023 1.83447 A23 1.90314 0.00034 0.00000 0.00189 0.00238 1.90552 A24 1.94531 -0.00083 0.00000 -0.00740 -0.00691 1.93840 A25 1.96511 0.00031 0.00000 0.00548 0.00387 1.96898 A26 1.87670 -0.00024 0.00000 0.00204 0.00241 1.87911 A27 1.93566 -0.00010 0.00000 -0.00772 -0.00711 1.92856 A28 1.90667 -0.00027 0.00000 -0.00058 -0.00008 1.90659 A29 1.93138 0.00009 0.00000 0.00230 0.00275 1.93413 A30 1.84323 0.00017 0.00000 -0.00192 -0.00217 1.84106 A31 1.93029 -0.00006 0.00000 -0.00092 -0.00092 1.92937 A32 1.91593 0.00030 0.00000 0.00196 0.00195 1.91788 A33 1.91887 -0.00035 0.00000 -0.00083 -0.00085 1.91802 A34 1.91525 -0.00026 0.00000 -0.00768 -0.00769 1.90756 A35 1.90942 0.00015 0.00000 0.00745 0.00744 1.91685 A36 1.87321 0.00022 0.00000 0.00005 0.00010 1.87331 A37 1.87169 0.00039 0.00000 0.00223 0.00201 1.87371 A38 1.57422 -0.00028 0.00000 -0.01403 -0.01395 1.56027 A39 1.75934 0.00022 0.00000 0.01659 0.01677 1.77612 A40 2.21689 -0.00010 0.00000 0.00232 0.00212 2.21901 A41 1.90537 -0.00034 0.00000 -0.00458 -0.00451 1.90086 A42 2.02694 0.00030 0.00000 0.00114 0.00125 2.02819 A43 1.86129 -0.00014 0.00000 0.00095 0.00072 1.86202 A44 1.52606 0.00004 0.00000 0.00495 0.00506 1.53112 A45 1.81553 -0.00005 0.00000 -0.01599 -0.01585 1.79968 A46 2.22461 -0.00020 0.00000 -0.00240 -0.00262 2.22200 A47 1.89868 0.00026 0.00000 0.00465 0.00477 1.90345 A48 2.03223 0.00001 0.00000 0.00204 0.00210 2.03433 A49 1.85178 -0.00027 0.00000 -0.00470 -0.00487 1.84691 A50 1.84664 0.00013 0.00000 0.00366 0.00351 1.85015 D1 -0.08712 0.00002 0.00000 -0.00184 -0.00188 -0.08900 D2 -2.97229 -0.00004 0.00000 -0.00369 -0.00381 -2.97610 D3 -2.84219 0.00016 0.00000 0.01397 0.01373 -2.82846 D4 0.55583 0.00009 0.00000 0.01213 0.01180 0.56763 D5 1.75768 -0.00012 0.00000 -0.00949 -0.00933 1.74835 D6 -1.12749 -0.00019 0.00000 -0.01134 -0.01126 -1.13874 D7 -1.03800 0.00011 0.00000 -0.06289 -0.06304 -1.10104 D8 0.96238 0.00016 0.00000 -0.06535 -0.06526 0.89712 D9 3.13478 -0.00042 0.00000 -0.06450 -0.06455 3.07023 D10 1.72790 -0.00005 0.00000 -0.07788 -0.07790 1.65000 D11 -2.55491 0.00000 0.00000 -0.08034 -0.08012 -2.63502 D12 -0.38250 -0.00058 0.00000 -0.07949 -0.07941 -0.46192 D13 -2.82297 -0.00026 0.00000 -0.06742 -0.06759 -2.89056 D14 -0.82259 -0.00021 0.00000 -0.06988 -0.06981 -0.89240 D15 1.34982 -0.00079 0.00000 -0.06903 -0.06911 1.28071 D16 -3.11312 0.00022 0.00000 -0.01677 -0.01652 -3.12964 D17 -0.87094 0.00000 0.00000 -0.01743 -0.01740 -0.88834 D18 1.16460 0.00001 0.00000 -0.01526 -0.01515 1.14945 D19 1.05975 0.00014 0.00000 -0.01868 -0.01852 1.04124 D20 -2.98125 -0.00008 0.00000 -0.01934 -0.01939 -3.00064 D21 -0.94571 -0.00007 0.00000 -0.01716 -0.01715 -0.96285 D22 -1.07932 0.00071 0.00000 -0.00990 -0.00931 -1.08863 D23 1.16286 0.00048 0.00000 -0.01056 -0.01019 1.15268 D24 -3.08478 0.00050 0.00000 -0.00839 -0.00794 -3.09272 D25 2.85998 0.00001 0.00000 0.01666 0.01674 2.87672 D26 -0.04788 0.00014 0.00000 0.02463 0.02460 -0.02328 D27 -0.02508 -0.00005 0.00000 0.01406 0.01407 -0.01101 D28 -2.93294 0.00008 0.00000 0.02202 0.02193 -2.91101 D29 3.00696 -0.00013 0.00000 -0.00863 -0.00847 2.99849 D30 -0.59779 -0.00010 0.00000 0.00391 0.00422 -0.59357 D31 1.17723 -0.00003 0.00000 -0.01272 -0.01272 1.16451 D32 0.10080 -0.00002 0.00000 -0.00105 -0.00101 0.09979 D33 2.77923 0.00001 0.00000 0.01149 0.01168 2.79092 D34 -1.72893 0.00009 0.00000 -0.00514 -0.00526 -1.73418 D35 0.71304 -0.00025 0.00000 -0.07408 -0.07402 0.63901 D36 -1.38805 0.00005 0.00000 -0.07806 -0.07792 -1.46598 D37 2.88792 0.00004 0.00000 -0.07287 -0.07297 2.81496 D38 -2.88010 -0.00021 0.00000 -0.06018 -0.06012 -2.94022 D39 1.30199 0.00009 0.00000 -0.06416 -0.06402 1.23797 D40 -0.70521 0.00007 0.00000 -0.05896 -0.05907 -0.76428 D41 -1.07821 0.00001 0.00000 -0.06708 -0.06697 -1.14518 D42 3.10388 0.00031 0.00000 -0.07107 -0.07087 3.03301 D43 1.09667 0.00030 0.00000 -0.06587 -0.06592 1.03076 D44 -0.93451 -0.00009 0.00000 -0.01602 -0.01615 -0.95066 D45 3.09445 0.00003 0.00000 -0.01344 -0.01339 3.08106 D46 1.05790 -0.00024 0.00000 -0.01324 -0.01319 1.04471 D47 -3.04933 -0.00013 0.00000 -0.01789 -0.01811 -3.06745 D48 0.97962 -0.00001 0.00000 -0.01531 -0.01535 0.96428 D49 -1.05693 -0.00028 0.00000 -0.01511 -0.01515 -1.07208 D50 1.17274 -0.00030 0.00000 -0.00827 -0.00887 1.16388 D51 -1.08148 -0.00018 0.00000 -0.00568 -0.00610 -1.08758 D52 -3.11803 -0.00045 0.00000 -0.00548 -0.00591 -3.12394 D53 -0.21918 0.00055 0.00000 0.10226 0.10248 -0.11670 D54 1.86458 0.00027 0.00000 0.10791 0.10793 1.97250 D55 -2.39642 0.00037 0.00000 0.10656 0.10682 -2.28959 D56 -2.32976 0.00035 0.00000 0.10764 0.10785 -2.22191 D57 -0.24600 0.00008 0.00000 0.11329 0.11330 -0.13270 D58 1.77619 0.00017 0.00000 0.11193 0.11219 1.88838 D59 1.93631 0.00058 0.00000 0.11014 0.11008 2.04639 D60 -2.26312 0.00030 0.00000 0.11579 0.11553 -2.14759 D61 -0.24093 0.00040 0.00000 0.11443 0.11443 -0.12650 D62 1.79400 -0.00023 0.00000 -0.00525 -0.00524 1.78876 D63 -2.36431 -0.00029 0.00000 -0.01008 -0.01008 -2.37438 D64 -0.29102 -0.00012 0.00000 -0.00538 -0.00537 -0.29638 D65 -1.80350 -0.00041 0.00000 -0.00322 -0.00323 -1.80672 D66 2.35668 -0.00021 0.00000 -0.00634 -0.00634 2.35035 D67 0.27963 -0.00011 0.00000 -0.00130 -0.00130 0.27833 D68 -0.07436 -0.00007 0.00000 0.02136 0.02139 -0.05298 D69 -1.81627 0.00009 0.00000 0.01502 0.01519 -1.80108 D70 1.87417 -0.00008 0.00000 0.00554 0.00567 1.87983 D71 1.73724 -0.00016 0.00000 0.00549 0.00534 1.74258 D72 -0.00467 -0.00001 0.00000 -0.00085 -0.00085 -0.00552 D73 -2.59741 -0.00017 0.00000 -0.01033 -0.01038 -2.60779 D74 -1.96630 -0.00035 0.00000 0.00330 0.00319 -1.96312 D75 2.57498 -0.00020 0.00000 -0.00303 -0.00301 2.57197 D76 -0.01777 -0.00036 0.00000 -0.01252 -0.01253 -0.03030 D77 -2.12958 -0.00021 0.00000 -0.00087 -0.00076 -2.13034 D78 -0.16274 0.00020 0.00000 0.00758 0.00756 -0.15518 D79 2.48515 -0.00009 0.00000 0.00635 0.00625 2.49140 D80 2.17063 0.00007 0.00000 0.00548 0.00534 2.17597 D81 0.19182 0.00015 0.00000 0.01010 0.01012 0.20193 D82 -2.46898 0.00008 0.00000 0.00350 0.00355 -2.46544 Item Value Threshold Converged? Maximum Force 0.001665 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.191434 0.001800 NO RMS Displacement 0.035837 0.001200 NO Predicted change in Energy=-3.565196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135704 1.368777 0.361272 2 1 0 -1.019816 2.450694 0.315160 3 6 0 -0.806795 0.709836 1.531631 4 1 0 -0.361718 1.259375 2.357245 5 6 0 -0.763343 -0.701077 1.526222 6 1 0 -0.276497 -1.230003 2.341712 7 6 0 -1.079909 -1.363662 0.354388 8 1 0 -0.921380 -2.439240 0.295132 9 6 0 -2.098820 0.764042 -0.638016 10 1 0 -3.104998 1.154391 -0.432770 11 1 0 -1.857520 1.112997 -1.651685 12 6 0 -2.130828 -0.792109 -0.574454 13 1 0 -3.113601 -1.119392 -0.207629 14 1 0 -2.033422 -1.225637 -1.578216 15 6 0 2.578209 -0.027470 0.172854 16 6 0 0.707110 -0.664157 -0.894974 17 6 0 0.725105 0.717743 -0.851503 18 1 0 3.473632 -0.000568 -0.473053 19 1 0 0.366358 -1.287377 -1.710442 20 1 0 0.406597 1.401968 -1.625666 21 1 0 2.866505 -0.068970 1.227085 22 8 0 1.783281 1.132821 -0.052386 23 8 0 1.782512 -1.154090 -0.152594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089083 0.000000 3 C 1.382796 2.134425 0.000000 4 H 2.143580 2.454068 1.087072 0.000000 5 C 2.404174 3.386164 1.411592 2.166858 0.000000 6 H 3.378466 4.266962 2.168045 2.490884 1.087109 7 C 2.733017 3.815031 2.399976 3.377508 1.382906 8 H 3.814617 4.890966 3.385076 4.271450 2.135830 9 C 1.513893 2.217564 2.525794 3.497780 2.934961 10 H 2.134147 2.566668 3.055853 3.914178 3.572640 11 H 2.153704 2.521837 3.376399 4.281399 3.819317 12 C 2.556420 3.541403 2.905942 3.991641 2.508215 13 H 3.229042 4.171662 3.419423 4.450839 2.950413 14 H 3.361324 4.257662 3.862878 4.945477 3.394967 15 C 3.972173 4.371193 3.721310 3.882101 3.667605 16 C 3.017770 3.761515 3.173039 3.926742 2.832982 17 C 2.314580 2.721943 2.833039 3.430833 3.143582 18 H 4.880285 5.178903 4.779695 4.930309 4.737064 19 H 3.688270 4.471880 3.984493 4.854083 3.477925 20 H 2.515495 2.627029 3.452520 4.058845 3.965597 21 H 4.339864 4.720572 3.767282 3.669221 3.696598 22 O 2.957577 3.119172 3.065374 3.228523 3.512902 23 O 3.891645 4.589804 3.607678 4.089233 3.083022 6 7 8 9 10 6 H 0.000000 7 C 2.147741 0.000000 8 H 2.463050 1.088812 0.000000 9 C 4.021921 2.559329 3.538099 0.000000 10 H 4.624230 3.325837 4.267577 1.098587 0.000000 11 H 4.892494 3.280678 4.157504 1.098873 1.744612 12 C 3.483435 1.514547 2.220808 1.557777 2.181271 13 H 3.815826 2.124013 2.607796 2.182278 2.284919 14 H 4.295654 2.159444 2.493773 2.201607 2.850414 15 C 3.781452 3.898743 4.251907 4.812339 5.836302 16 C 3.429840 2.289902 2.686867 3.158959 4.248872 17 C 3.872150 3.007407 3.740618 2.832362 3.877588 18 H 4.847461 4.824668 5.084620 5.627083 6.679365 19 H 4.103231 2.522108 2.647146 3.381644 4.432266 20 H 4.809779 3.712011 4.495316 2.767583 3.716933 21 H 3.531126 4.244056 4.564514 5.369074 6.317482 22 O 3.944277 3.820438 4.493949 3.943307 4.903104 23 O 3.235250 2.914517 3.027062 4.356558 5.412517 11 12 13 14 15 11 H 0.000000 12 C 2.205573 0.000000 13 H 2.940510 1.098871 0.000000 14 H 2.346391 1.097713 1.748309 0.000000 15 C 4.930041 4.828890 5.808078 5.076317 0.000000 16 C 3.210641 2.858846 3.908647 2.879687 2.246473 17 C 2.732484 3.242339 4.304103 3.451711 2.244693 18 H 5.572287 5.660989 6.686842 5.748898 1.104400 19 H 3.272748 2.787776 3.794309 2.404213 3.166458 20 H 2.282632 3.515331 4.556301 3.586120 3.161307 21 H 5.656923 5.361139 6.238866 5.763408 1.093727 22 O 3.976630 4.392968 5.392218 4.738957 1.424401 23 O 4.542773 3.952623 4.896545 4.074171 1.417153 16 17 18 19 20 16 C 0.000000 17 C 1.382700 0.000000 18 H 2.876110 2.865937 0.000000 19 H 1.081436 2.210651 3.583596 0.000000 20 H 2.212033 1.081175 3.564032 2.690982 0.000000 21 H 3.085509 3.086266 1.806585 4.045283 4.043883 22 O 2.257704 1.389466 2.078176 3.257941 2.107821 23 O 1.395583 2.260606 2.072002 2.109537 3.255228 21 22 23 21 H 0.000000 22 O 2.062697 0.000000 23 O 2.063017 2.289105 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139800 1.371296 0.247733 2 1 0 -1.028831 2.452124 0.172904 3 6 0 -0.842967 0.749556 1.446672 4 1 0 -0.426500 1.326296 2.268652 5 6 0 -0.791194 -0.660574 1.484677 6 1 0 -0.326418 -1.161821 2.329982 7 6 0 -1.067985 -1.359710 0.324064 8 1 0 -0.901488 -2.435486 0.301760 9 6 0 -2.068433 0.730765 -0.761838 10 1 0 -3.082654 1.120275 -0.598959 11 1 0 -1.798320 1.051129 -1.777676 12 6 0 -2.093347 -0.822997 -0.652882 13 1 0 -3.084949 -1.145842 -0.306451 14 1 0 -1.962826 -1.285426 -1.639845 15 6 0 2.586165 -0.005001 0.213852 16 6 0 0.752266 -0.685585 -0.890801 17 6 0 0.760915 0.697085 -0.888048 18 1 0 3.500721 0.008744 -0.405097 19 1 0 0.440190 -1.334973 -1.697279 20 1 0 0.462234 1.355912 -1.691587 21 1 0 2.842371 -0.013300 1.277115 22 8 0 1.791774 1.142750 -0.069923 23 8 0 1.807320 -1.146079 -0.101840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532195 0.9984363 0.9271786 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 649.1009655776 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004924 0.000091 -0.001255 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490468744 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 0.000288605 0.000068756 0.000276586 2 1 -0.000033617 -0.000036238 0.000004702 3 6 0.000106434 0.000051459 -0.000146841 4 1 -0.000016665 0.000061803 0.000017903 5 6 0.000036686 0.000103886 0.000145982 6 1 0.000066344 0.000066247 -0.000032803 7 6 -0.000122417 -0.000210347 0.000216217 8 1 0.000053178 0.000014895 0.000010487 9 6 -0.000535104 -0.000483177 0.000024773 10 1 -0.000066216 -0.000067125 0.000244986 11 1 -0.000073999 -0.000023262 -0.000016853 12 6 0.000135897 0.000406846 -0.000545011 13 1 -0.000057535 0.000176301 -0.000111355 14 1 0.000183888 -0.000031656 -0.000061760 15 6 0.000057345 0.002041511 0.000176547 16 6 0.000844646 -0.000568401 0.000199449 17 6 -0.000598037 0.000412393 -0.000667238 18 1 -0.000003737 0.000221585 -0.000016577 19 1 0.000136354 0.000046138 -0.000067865 20 1 -0.000294150 0.000121381 0.000099206 21 1 0.000010222 -0.000168145 -0.000021715 22 8 0.001507523 -0.001158525 0.000288752 23 8 -0.001625645 -0.001046327 -0.000017571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041511 RMS 0.000472790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001364020 RMS 0.000195350 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00063 0.00277 0.00449 0.00517 Eigenvalues --- 0.01346 0.01451 0.01504 0.01608 0.02307 Eigenvalues --- 0.02391 0.02538 0.02840 0.03220 0.03520 Eigenvalues --- 0.03618 0.04083 0.04363 0.04647 0.05188 Eigenvalues --- 0.05189 0.05472 0.07197 0.07225 0.07509 Eigenvalues --- 0.07548 0.07946 0.08542 0.09219 0.09485 Eigenvalues --- 0.09665 0.10158 0.10680 0.10972 0.11811 Eigenvalues --- 0.11869 0.12641 0.14560 0.18568 0.18989 Eigenvalues --- 0.23163 0.25530 0.25812 0.25858 0.28655 Eigenvalues --- 0.29262 0.29887 0.30414 0.31515 0.31910 Eigenvalues --- 0.31977 0.32751 0.33969 0.35267 0.35269 Eigenvalues --- 0.35973 0.36064 0.37355 0.38791 0.39098 Eigenvalues --- 0.41525 0.41605 0.43862 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 0.56284 0.56061 -0.17467 0.17438 0.15659 D82 R21 D4 D30 D12 1 -0.15553 -0.12368 -0.11889 0.11646 0.11437 RFO step: Lambda0=7.435102542D-08 Lambda=-2.50249146D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03950624 RMS(Int)= 0.00096155 Iteration 2 RMS(Cart)= 0.00120885 RMS(Int)= 0.00027851 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00027851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05807 -0.00004 0.00000 -0.00017 -0.00017 2.05790 R2 2.61311 -0.00016 0.00000 -0.00091 -0.00086 2.61225 R3 2.86084 0.00036 0.00000 0.00160 0.00160 2.86244 R4 4.37392 0.00012 0.00000 -0.01962 -0.01962 4.35430 R5 2.05427 0.00004 0.00000 0.00010 0.00010 2.05437 R6 2.66752 -0.00006 0.00000 0.00015 0.00023 2.66775 R7 2.05434 -0.00003 0.00000 -0.00005 -0.00005 2.05429 R8 2.61331 0.00017 0.00000 -0.00085 -0.00083 2.61248 R9 2.05756 -0.00001 0.00000 0.00017 0.00017 2.05773 R10 2.86208 0.00034 0.00000 -0.00067 -0.00069 2.86138 R11 4.32729 -0.00011 0.00000 0.02311 0.02308 4.35037 R12 2.07603 0.00008 0.00000 0.00014 0.00014 2.07617 R13 2.07657 -0.00001 0.00000 -0.00078 -0.00078 2.07579 R14 2.94377 -0.00039 0.00000 0.00218 0.00215 2.94592 R15 2.07657 -0.00004 0.00000 -0.00026 -0.00026 2.07630 R16 2.07438 0.00008 0.00000 0.00100 0.00100 2.07538 R17 2.08701 0.00001 0.00000 0.00008 0.00008 2.08710 R18 2.06685 -0.00001 0.00000 -0.00016 -0.00016 2.06668 R19 2.69173 -0.00121 0.00000 -0.01443 -0.01423 2.67750 R20 2.67803 0.00136 0.00000 0.01431 0.01451 2.69254 R21 2.61292 0.00034 0.00000 0.00094 0.00065 2.61357 R22 2.04362 -0.00002 0.00000 0.00001 0.00001 2.04363 R23 2.63727 -0.00060 0.00000 -0.00780 -0.00789 2.62938 R24 2.04312 0.00009 0.00000 0.00031 0.00031 2.04343 R25 2.62571 0.00070 0.00000 0.00843 0.00836 2.63407 A1 2.07592 -0.00005 0.00000 0.00157 0.00158 2.07750 A2 2.02259 0.00004 0.00000 -0.00111 -0.00078 2.02181 A3 1.74334 0.00004 0.00000 -0.00599 -0.00584 1.73750 A4 2.11723 0.00001 0.00000 -0.00824 -0.00879 2.10844 A5 1.68929 -0.00004 0.00000 0.01038 0.01057 1.69986 A6 1.62406 0.00003 0.00000 0.01496 0.01469 1.63875 A7 2.09358 -0.00006 0.00000 0.00291 0.00306 2.09664 A8 2.07188 0.00005 0.00000 -0.00308 -0.00340 2.06849 A9 2.08931 0.00003 0.00000 0.00148 0.00164 2.09095 A10 2.09119 -0.00002 0.00000 -0.00154 -0.00136 2.08983 A11 2.06587 -0.00003 0.00000 0.00342 0.00307 2.06894 A12 2.10024 0.00005 0.00000 -0.00354 -0.00339 2.09685 A13 2.07840 0.00000 0.00000 -0.00177 -0.00179 2.07662 A14 2.09175 -0.00001 0.00000 0.01454 0.01402 2.10577 A15 1.70855 -0.00003 0.00000 -0.00680 -0.00658 1.70197 A16 2.02689 0.00004 0.00000 -0.00315 -0.00288 2.02401 A17 1.72991 -0.00007 0.00000 0.00330 0.00341 1.73332 A18 1.66254 0.00002 0.00000 -0.01828 -0.01853 1.64401 A19 1.89380 0.00002 0.00000 -0.00714 -0.00670 1.88710 A20 1.92021 -0.00003 0.00000 0.00002 0.00055 1.92076 A21 1.96620 0.00003 0.00000 0.00444 0.00288 1.96908 A22 1.83447 0.00006 0.00000 0.00287 0.00262 1.83709 A23 1.90552 -0.00002 0.00000 0.00107 0.00163 1.90715 A24 1.93840 -0.00005 0.00000 -0.00155 -0.00117 1.93723 A25 1.96898 0.00002 0.00000 0.00059 -0.00101 1.96798 A26 1.87911 0.00007 0.00000 0.00549 0.00598 1.88509 A27 1.92856 -0.00002 0.00000 -0.00564 -0.00512 1.92344 A28 1.90659 -0.00021 0.00000 -0.00084 -0.00031 1.90628 A29 1.93413 0.00009 0.00000 0.00310 0.00353 1.93765 A30 1.84106 0.00004 0.00000 -0.00282 -0.00306 1.83800 A31 1.92937 0.00001 0.00000 0.00023 0.00022 1.92959 A32 1.91788 -0.00016 0.00000 -0.00038 -0.00036 1.91751 A33 1.91802 0.00016 0.00000 0.00009 0.00010 1.91812 A34 1.90756 0.00010 0.00000 0.00889 0.00886 1.91642 A35 1.91685 -0.00013 0.00000 -0.00884 -0.00887 1.90798 A36 1.87331 0.00003 0.00000 0.00003 0.00005 1.87336 A37 1.87371 -0.00004 0.00000 -0.00509 -0.00566 1.86805 A38 1.56027 0.00005 0.00000 -0.01421 -0.01401 1.54626 A39 1.77612 -0.00019 0.00000 0.00470 0.00506 1.78117 A40 2.21901 -0.00006 0.00000 -0.00019 -0.00035 2.21866 A41 1.90086 0.00015 0.00000 0.00368 0.00365 1.90451 A42 2.02819 -0.00001 0.00000 0.00542 0.00547 2.03367 A43 1.86202 -0.00004 0.00000 0.00656 0.00600 1.86802 A44 1.53112 -0.00001 0.00000 0.00912 0.00929 1.54041 A45 1.79968 0.00010 0.00000 -0.00777 -0.00740 1.79228 A46 2.22200 0.00009 0.00000 0.00179 0.00169 2.22369 A47 1.90345 -0.00023 0.00000 -0.00356 -0.00358 1.89987 A48 2.03433 0.00014 0.00000 -0.00308 -0.00300 2.03133 A49 1.84691 0.00021 0.00000 0.00423 0.00393 1.85084 A50 1.85015 -0.00016 0.00000 -0.00420 -0.00452 1.84563 D1 -0.08900 0.00001 0.00000 -0.00529 -0.00536 -0.09437 D2 -2.97610 -0.00006 0.00000 -0.01127 -0.01139 -2.98749 D3 -2.82846 0.00002 0.00000 0.01703 0.01681 -2.81166 D4 0.56763 -0.00005 0.00000 0.01106 0.01078 0.57841 D5 1.74835 0.00001 0.00000 -0.00561 -0.00537 1.74298 D6 -1.13874 -0.00006 0.00000 -0.01158 -0.01140 -1.15014 D7 -1.10104 -0.00003 0.00000 -0.05739 -0.05757 -1.15861 D8 0.89712 0.00003 0.00000 -0.05791 -0.05785 0.83927 D9 3.07023 -0.00004 0.00000 -0.05668 -0.05685 3.01338 D10 1.65000 -0.00007 0.00000 -0.07842 -0.07848 1.57152 D11 -2.63502 -0.00001 0.00000 -0.07894 -0.07876 -2.71378 D12 -0.46192 -0.00008 0.00000 -0.07771 -0.07776 -0.53968 D13 -2.89056 -0.00010 0.00000 -0.05810 -0.05836 -2.94892 D14 -0.89240 -0.00004 0.00000 -0.05862 -0.05864 -0.95104 D15 1.28071 -0.00011 0.00000 -0.05738 -0.05764 1.22307 D16 -3.12964 -0.00008 0.00000 -0.03727 -0.03723 3.11631 D17 -0.88834 0.00001 0.00000 -0.03094 -0.03091 -0.91925 D18 1.14945 0.00015 0.00000 -0.03248 -0.03234 1.11711 D19 1.04124 -0.00002 0.00000 -0.04031 -0.04034 1.00090 D20 -3.00064 0.00007 0.00000 -0.03398 -0.03401 -3.03465 D21 -0.96285 0.00021 0.00000 -0.03552 -0.03544 -0.99830 D22 -1.08863 -0.00003 0.00000 -0.03596 -0.03567 -1.12430 D23 1.15268 0.00006 0.00000 -0.02963 -0.02934 1.12333 D24 -3.09272 0.00020 0.00000 -0.03118 -0.03077 -3.12350 D25 2.87672 0.00005 0.00000 0.01320 0.01324 2.88996 D26 -0.02328 0.00005 0.00000 0.02128 0.02130 -0.00197 D27 -0.01101 -0.00001 0.00000 0.00702 0.00702 -0.00400 D28 -2.91101 0.00000 0.00000 0.01510 0.01508 -2.89593 D29 2.99849 -0.00002 0.00000 -0.01273 -0.01266 2.98583 D30 -0.59357 0.00008 0.00000 0.01014 0.01045 -0.58312 D31 1.16451 0.00008 0.00000 -0.01194 -0.01215 1.15237 D32 0.09979 0.00000 0.00000 -0.00490 -0.00486 0.09493 D33 2.79092 0.00009 0.00000 0.01797 0.01825 2.80917 D34 -1.73418 0.00010 0.00000 -0.00411 -0.00434 -1.73853 D35 0.63901 -0.00020 0.00000 -0.07826 -0.07827 0.56074 D36 -1.46598 0.00000 0.00000 -0.08130 -0.08131 -1.54729 D37 2.81496 -0.00007 0.00000 -0.07807 -0.07832 2.73664 D38 -2.94022 -0.00011 0.00000 -0.05587 -0.05573 -2.99595 D39 1.23797 0.00009 0.00000 -0.05891 -0.05877 1.17921 D40 -0.76428 0.00001 0.00000 -0.05568 -0.05577 -0.82005 D41 -1.14518 -0.00017 0.00000 -0.06236 -0.06206 -1.20724 D42 3.03301 0.00003 0.00000 -0.06540 -0.06510 2.96791 D43 1.03076 -0.00005 0.00000 -0.06217 -0.06211 0.96865 D44 -0.95066 -0.00006 0.00000 -0.04004 -0.04001 -0.99067 D45 3.08106 0.00000 0.00000 -0.03302 -0.03299 3.04807 D46 1.04471 0.00002 0.00000 -0.03577 -0.03586 1.00885 D47 -3.06745 -0.00003 0.00000 -0.03719 -0.03723 -3.10467 D48 0.96428 0.00003 0.00000 -0.03017 -0.03021 0.93407 D49 -1.07208 0.00004 0.00000 -0.03293 -0.03308 -1.10515 D50 1.16388 -0.00006 0.00000 -0.03038 -0.03069 1.13318 D51 -1.08758 0.00000 0.00000 -0.02336 -0.02367 -1.11126 D52 -3.12394 0.00001 0.00000 -0.02611 -0.02654 3.13271 D53 -0.11670 0.00017 0.00000 0.10305 0.10303 -0.01367 D54 1.97250 0.00012 0.00000 0.10979 0.10971 2.08221 D55 -2.28959 0.00011 0.00000 0.10765 0.10782 -2.18177 D56 -2.22191 0.00013 0.00000 0.10845 0.10849 -2.11342 D57 -0.13270 0.00009 0.00000 0.11518 0.11517 -0.01753 D58 1.88838 0.00007 0.00000 0.11304 0.11329 2.00167 D59 2.04639 0.00011 0.00000 0.10521 0.10501 2.15140 D60 -2.14759 0.00006 0.00000 0.11195 0.11169 -2.03590 D61 -0.12650 0.00004 0.00000 0.10981 0.10980 -0.01670 D62 1.78876 0.00015 0.00000 0.00755 0.00754 1.79630 D63 -2.37438 0.00011 0.00000 0.01328 0.01327 -2.36111 D64 -0.29638 0.00003 0.00000 0.00764 0.00758 -0.28880 D65 -1.80672 0.00020 0.00000 0.01328 0.01330 -1.79343 D66 2.35035 0.00017 0.00000 0.01867 0.01868 2.36903 D67 0.27833 0.00011 0.00000 0.01289 0.01295 0.29128 D68 -0.05298 0.00008 0.00000 0.04739 0.04738 -0.00560 D69 -1.80108 0.00008 0.00000 0.02902 0.02919 -1.77189 D70 1.87983 0.00007 0.00000 0.04002 0.04013 1.91997 D71 1.74258 0.00007 0.00000 0.02382 0.02363 1.76621 D72 -0.00552 0.00008 0.00000 0.00545 0.00544 -0.00008 D73 -2.60779 0.00007 0.00000 0.01644 0.01639 -2.59140 D74 -1.96312 0.00024 0.00000 0.04273 0.04261 -1.92051 D75 2.57197 0.00025 0.00000 0.02436 0.02442 2.59639 D76 -0.03030 0.00024 0.00000 0.03535 0.03536 0.00506 D77 -2.13034 -0.00003 0.00000 -0.02609 -0.02571 -2.15605 D78 -0.15518 -0.00011 0.00000 -0.02825 -0.02833 -0.18352 D79 2.49140 0.00001 0.00000 -0.01363 -0.01367 2.47773 D80 2.17597 -0.00016 0.00000 -0.02290 -0.02325 2.15272 D81 0.20193 -0.00008 0.00000 -0.02520 -0.02512 0.17682 D82 -2.46544 -0.00008 0.00000 -0.01727 -0.01720 -2.48264 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.190631 0.001800 NO RMS Displacement 0.039472 0.001200 NO Predicted change in Energy=-1.534491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111732 1.366114 0.360840 2 1 0 -0.978797 2.445691 0.308393 3 6 0 -0.788589 0.706515 1.531898 4 1 0 -0.326118 1.247941 2.353370 5 6 0 -0.783333 -0.705187 1.530846 6 1 0 -0.313280 -1.243286 2.350147 7 6 0 -1.103820 -1.366045 0.359623 8 1 0 -0.961037 -2.444220 0.306149 9 6 0 -2.112837 0.776184 -0.610865 10 1 0 -3.111807 1.142027 -0.336506 11 1 0 -1.930296 1.164785 -1.621945 12 6 0 -2.115926 -0.782712 -0.603759 13 1 0 -3.111704 -1.141129 -0.308506 14 1 0 -1.951882 -1.181568 -1.613777 15 6 0 2.578898 -0.000409 0.171834 16 6 0 0.715855 -0.687537 -0.876565 17 6 0 0.716192 0.695496 -0.871348 18 1 0 3.472554 -0.000204 -0.477147 19 1 0 0.382508 -1.337085 -1.674366 20 1 0 0.384530 1.355459 -1.661119 21 1 0 2.869862 -0.008247 1.226031 22 8 0 1.786892 1.142779 -0.099037 23 8 0 1.778824 -1.146470 -0.104880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088995 0.000000 3 C 1.382342 2.134919 0.000000 4 H 2.145072 2.458156 1.087123 0.000000 5 C 2.401468 3.385356 1.411713 2.168017 0.000000 6 H 3.376957 4.268516 2.167297 2.491262 1.087085 7 C 2.732171 3.814131 2.401897 3.378280 1.382466 8 H 3.813705 4.889944 3.385163 4.269225 2.134408 9 C 1.514740 2.217732 2.519905 3.493080 2.923862 10 H 2.129978 2.581698 3.012963 3.873850 3.510128 11 H 2.154533 2.504451 3.385296 4.287590 3.840887 12 C 2.560529 3.542269 2.922439 4.008937 2.517609 13 H 3.276305 4.218428 3.492526 4.533512 2.999096 14 H 3.331013 4.218844 3.848816 4.927868 3.388378 15 C 3.940033 4.319635 3.699931 3.841431 3.694350 16 C 3.014751 3.754076 3.163452 3.906950 2.836107 17 C 2.304196 2.707020 2.835503 3.433717 3.159276 18 H 4.856411 5.139455 4.763723 4.898938 4.758320 19 H 3.698932 4.482620 3.978430 4.838095 3.468698 20 H 2.515399 2.631776 3.463047 4.078321 3.974771 21 H 4.300060 4.655755 3.740148 3.614303 3.731551 22 O 2.943363 3.084253 3.079510 3.238853 3.560555 23 O 3.858146 4.547405 3.564296 4.025789 3.071641 6 7 8 9 10 6 H 0.000000 7 C 2.145277 0.000000 8 H 2.457592 1.088901 0.000000 9 C 4.010518 2.559123 3.540983 0.000000 10 H 4.554072 3.287405 4.230837 1.098660 0.000000 11 H 4.918441 3.318851 4.204988 1.098460 1.746093 12 C 3.491020 1.514180 2.218627 1.558915 2.183534 13 H 3.861353 2.128047 2.588670 2.182944 2.283327 14 H 4.289700 2.155817 2.502435 2.205569 2.894122 15 C 3.828117 3.932256 4.303649 4.819553 5.826465 16 C 3.432149 2.302118 2.701244 3.196025 4.276676 17 C 3.898296 3.012919 3.749322 2.842142 3.890889 18 H 4.885835 4.848598 5.122841 5.640678 6.684181 19 H 4.085294 2.519349 2.636912 3.438559 4.488441 20 H 4.830183 3.702049 4.485338 2.770458 3.744933 21 H 3.594628 4.287707 4.632055 5.368129 6.288483 22 O 4.012796 3.854968 4.536723 3.950221 4.904451 23 O 3.226985 2.928073 3.059402 4.370086 5.404548 11 12 13 14 15 11 H 0.000000 12 C 2.205427 0.000000 13 H 2.904838 1.098732 0.000000 14 H 2.346467 1.098242 1.746584 0.000000 15 C 4.990806 4.822335 5.823651 5.011138 0.000000 16 C 3.314935 2.846482 3.895978 2.811471 2.245488 17 C 2.790614 3.205868 4.282846 3.345622 2.245481 18 H 5.644337 5.644418 6.684504 5.666750 1.104444 19 H 3.407515 2.774113 3.756793 2.340349 3.165325 20 H 2.322996 3.455729 4.504016 3.449285 3.164387 21 H 5.703375 5.367123 6.278324 5.717553 1.093642 22 O 4.017115 4.381124 5.408914 4.655691 1.416871 23 O 4.626116 3.943384 4.894768 4.024446 1.424831 16 17 18 19 20 16 C 0.000000 17 C 1.383042 0.000000 18 H 2.869033 2.870004 0.000000 19 H 1.081443 2.210784 3.573369 0.000000 20 H 2.213398 1.081337 3.574283 2.692577 0.000000 21 H 3.085789 3.087482 1.806687 4.045373 4.046258 22 O 2.258700 1.393888 2.071433 3.256329 2.109965 23 O 1.391410 2.260420 2.078757 2.109341 3.259690 21 22 23 21 H 0.000000 22 O 2.062399 0.000000 23 O 2.063308 2.289271 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107628 1.367120 0.285425 2 1 0 -0.972899 2.446568 0.234926 3 6 0 -0.820823 0.709829 1.467195 4 1 0 -0.383727 1.252833 2.301421 5 6 0 -0.815854 -0.701873 1.469141 6 1 0 -0.371357 -1.238397 2.303597 7 6 0 -1.100297 -1.365037 0.289939 8 1 0 -0.956179 -2.443340 0.243051 9 6 0 -2.078490 0.775398 -0.715439 10 1 0 -3.085347 1.141955 -0.472686 11 1 0 -1.864834 1.161932 -1.721201 12 6 0 -2.082147 -0.783480 -0.705301 13 1 0 -3.086620 -1.141139 -0.440111 14 1 0 -1.887190 -1.184397 -1.708990 15 6 0 2.586763 -0.000383 0.212824 16 6 0 0.756709 -0.689317 -0.891027 17 6 0 0.757197 0.693723 -0.888579 18 1 0 3.499966 -0.001631 -0.408349 19 1 0 0.447924 -1.340416 -1.697402 20 1 0 0.450144 1.352148 -1.689507 21 1 0 2.845147 -0.006145 1.275489 22 8 0 1.803725 1.142387 -0.084586 23 8 0 1.795325 -1.146868 -0.086077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9507753 0.9981150 0.9270247 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 648.9600091714 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: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.011327 0.000147 0.003228 Ang= -1.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490558335 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.000268957 0.000308439 -0.000011964 2 1 0.000082338 -0.000014723 0.000060161 3 6 -0.000043062 -0.000036775 -0.000066732 4 1 0.000038179 -0.000041450 -0.000027260 5 6 0.000224821 -0.000023521 -0.000067113 6 1 -0.000016977 -0.000025156 0.000005979 7 6 -0.000143786 -0.000367561 0.000141413 8 1 -0.000043171 -0.000026682 0.000016366 9 6 0.000146563 -0.000430950 -0.000174139 10 1 -0.000036583 -0.000161101 0.000122062 11 1 -0.000090677 -0.000123941 -0.000045189 12 6 -0.000137729 0.000635526 0.000082645 13 1 -0.000072451 0.000134458 0.000007272 14 1 0.000037726 0.000145948 -0.000042684 15 6 0.000009842 -0.002679961 -0.000058231 16 6 -0.000720661 0.000195804 -0.000315060 17 6 0.001110902 -0.000213518 0.000108394 18 1 -0.000006407 -0.000328598 -0.000007672 19 1 -0.000052631 -0.000127126 0.000142333 20 1 0.000163479 -0.000125249 -0.000029229 21 1 0.000009289 0.000257338 0.000013658 22 8 -0.001802696 0.001425830 0.000013297 23 8 0.001612649 0.001622969 0.000131693 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679961 RMS 0.000553434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001680373 RMS 0.000226964 Search for a saddle point. Step number 13 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 7 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03868 0.00039 0.00080 0.00289 0.00515 Eigenvalues --- 0.01342 0.01447 0.01494 0.01607 0.02307 Eigenvalues --- 0.02424 0.02537 0.02817 0.03200 0.03539 Eigenvalues --- 0.03648 0.04083 0.04360 0.04682 0.05184 Eigenvalues --- 0.05197 0.05471 0.07196 0.07230 0.07512 Eigenvalues --- 0.07542 0.07941 0.08547 0.09217 0.09612 Eigenvalues --- 0.10019 0.10078 0.10668 0.11062 0.11808 Eigenvalues --- 0.11869 0.12678 0.14571 0.18619 0.18986 Eigenvalues --- 0.23526 0.25506 0.25779 0.25893 0.28667 Eigenvalues --- 0.29447 0.29893 0.30415 0.31517 0.31911 Eigenvalues --- 0.31961 0.32737 0.33963 0.35267 0.35269 Eigenvalues --- 0.35973 0.36064 0.37315 0.38793 0.39092 Eigenvalues --- 0.41543 0.41599 0.43865 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D79 1 -0.56239 -0.56079 0.17582 -0.17369 -0.15384 D82 R21 D30 D4 D12 1 0.15102 0.12387 -0.11827 0.11762 -0.11243 RFO step: Lambda0=1.832487981D-06 Lambda=-6.35619380D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00806039 RMS(Int)= 0.00004027 Iteration 2 RMS(Cart)= 0.00004895 RMS(Int)= 0.00001102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05790 -0.00001 0.00000 -0.00009 -0.00009 2.05781 R2 2.61225 0.00000 0.00000 0.00137 0.00138 2.61363 R3 2.86244 0.00009 0.00000 0.00002 0.00001 2.86246 R4 4.35430 0.00013 0.00000 -0.01523 -0.01524 4.33906 R5 2.05437 -0.00002 0.00000 -0.00011 -0.00011 2.05426 R6 2.66775 0.00000 0.00000 -0.00049 -0.00048 2.66727 R7 2.05429 0.00001 0.00000 0.00008 0.00008 2.05437 R8 2.61248 -0.00006 0.00000 0.00010 0.00010 2.61258 R9 2.05773 0.00002 0.00000 0.00002 0.00002 2.05775 R10 2.86138 0.00022 0.00000 0.00060 0.00060 2.86199 R11 4.35037 0.00018 0.00000 0.00882 0.00882 4.35920 R12 2.07617 0.00001 0.00000 0.00004 0.00004 2.07621 R13 2.07579 -0.00002 0.00000 -0.00028 -0.00028 2.07551 R14 2.94592 -0.00058 0.00000 -0.00205 -0.00205 2.94387 R15 2.07630 0.00002 0.00000 0.00005 0.00005 2.07635 R16 2.07538 -0.00001 0.00000 0.00018 0.00018 2.07556 R17 2.08710 0.00000 0.00000 -0.00002 -0.00002 2.08708 R18 2.06668 0.00001 0.00000 0.00006 0.00006 2.06674 R19 2.67750 0.00163 0.00000 0.00911 0.00911 2.68661 R20 2.69254 -0.00168 0.00000 -0.00976 -0.00976 2.68278 R21 2.61357 -0.00018 0.00000 0.00047 0.00046 2.61403 R22 2.04363 -0.00001 0.00000 -0.00035 -0.00035 2.04328 R23 2.62938 0.00046 0.00000 0.00166 0.00166 2.63104 R24 2.04343 -0.00010 0.00000 0.00029 0.00029 2.04372 R25 2.63407 -0.00059 0.00000 -0.00183 -0.00183 2.63224 A1 2.07750 0.00001 0.00000 -0.00100 -0.00101 2.07649 A2 2.02181 0.00008 0.00000 0.00140 0.00140 2.02320 A3 1.73750 -0.00002 0.00000 -0.00137 -0.00137 1.73613 A4 2.10844 -0.00009 0.00000 -0.00342 -0.00345 2.10499 A5 1.69986 -0.00014 0.00000 0.00189 0.00191 1.70177 A6 1.63875 0.00014 0.00000 0.00680 0.00680 1.64556 A7 2.09664 0.00000 0.00000 0.00030 0.00030 2.09695 A8 2.06849 0.00004 0.00000 -0.00015 -0.00016 2.06833 A9 2.09095 -0.00004 0.00000 -0.00059 -0.00059 2.09036 A10 2.08983 0.00004 0.00000 0.00043 0.00043 2.09026 A11 2.06894 -0.00001 0.00000 0.00046 0.00045 2.06939 A12 2.09685 -0.00001 0.00000 -0.00039 -0.00038 2.09647 A13 2.07662 -0.00001 0.00000 0.00089 0.00089 2.07751 A14 2.10577 -0.00010 0.00000 0.00133 0.00129 2.10706 A15 1.70197 -0.00014 0.00000 -0.00464 -0.00463 1.69734 A16 2.02401 0.00011 0.00000 -0.00005 -0.00004 2.02397 A17 1.73332 0.00005 0.00000 0.00255 0.00255 1.73587 A18 1.64401 0.00008 0.00000 -0.00300 -0.00300 1.64101 A19 1.88710 0.00000 0.00000 -0.00137 -0.00135 1.88575 A20 1.92076 0.00009 0.00000 0.00203 0.00205 1.92281 A21 1.96908 0.00008 0.00000 -0.00006 -0.00011 1.96897 A22 1.83709 0.00006 0.00000 0.00131 0.00130 1.83839 A23 1.90715 -0.00011 0.00000 -0.00113 -0.00112 1.90603 A24 1.93723 -0.00011 0.00000 -0.00075 -0.00073 1.93650 A25 1.96798 0.00010 0.00000 0.00123 0.00118 1.96915 A26 1.88509 0.00002 0.00000 0.00128 0.00129 1.88638 A27 1.92344 0.00005 0.00000 -0.00096 -0.00095 1.92249 A28 1.90628 -0.00009 0.00000 -0.00058 -0.00057 1.90571 A29 1.93765 -0.00015 0.00000 -0.00081 -0.00080 1.93686 A30 1.83800 0.00006 0.00000 -0.00019 -0.00019 1.83781 A31 1.92959 0.00000 0.00000 -0.00010 -0.00011 1.92948 A32 1.91751 0.00027 0.00000 0.00051 0.00051 1.91802 A33 1.91812 -0.00025 0.00000 -0.00043 -0.00043 1.91769 A34 1.91642 -0.00018 0.00000 -0.00484 -0.00484 1.91158 A35 1.90798 0.00020 0.00000 0.00486 0.00486 1.91284 A36 1.87336 -0.00004 0.00000 0.00001 0.00001 1.87337 A37 1.86805 0.00005 0.00000 -0.00187 -0.00189 1.86616 A38 1.54626 -0.00004 0.00000 -0.00440 -0.00439 1.54187 A39 1.78117 0.00012 0.00000 0.00525 0.00526 1.78643 A40 2.21866 0.00007 0.00000 0.00438 0.00437 2.22303 A41 1.90451 -0.00018 0.00000 -0.00247 -0.00247 1.90204 A42 2.03367 0.00006 0.00000 -0.00087 -0.00086 2.03281 A43 1.86802 -0.00003 0.00000 0.00247 0.00245 1.87047 A44 1.54041 0.00006 0.00000 0.00811 0.00814 1.54855 A45 1.79228 -0.00021 0.00000 -0.00578 -0.00577 1.78652 A46 2.22369 -0.00012 0.00000 -0.00525 -0.00528 2.21841 A47 1.89987 0.00023 0.00000 0.00209 0.00210 1.90197 A48 2.03133 -0.00004 0.00000 -0.00012 -0.00011 2.03122 A49 1.85084 -0.00035 0.00000 -0.00277 -0.00278 1.84806 A50 1.84563 0.00033 0.00000 0.00354 0.00353 1.84916 D1 -0.09437 0.00001 0.00000 -0.00369 -0.00369 -0.09805 D2 -2.98749 0.00001 0.00000 -0.00161 -0.00160 -2.98909 D3 -2.81166 -0.00003 0.00000 0.00405 0.00404 -2.80762 D4 0.57841 -0.00003 0.00000 0.00613 0.00612 0.58453 D5 1.74298 -0.00009 0.00000 -0.00443 -0.00443 1.73855 D6 -1.15014 -0.00009 0.00000 -0.00235 -0.00234 -1.15248 D7 -1.15861 -0.00007 0.00000 -0.01096 -0.01096 -1.16957 D8 0.83927 0.00004 0.00000 -0.00908 -0.00908 0.83019 D9 3.01338 0.00002 0.00000 -0.00856 -0.00856 3.00482 D10 1.57152 -0.00005 0.00000 -0.01898 -0.01897 1.55255 D11 -2.71378 0.00007 0.00000 -0.01710 -0.01709 -2.73087 D12 -0.53968 0.00004 0.00000 -0.01658 -0.01657 -0.55624 D13 -2.94892 -0.00014 0.00000 -0.01315 -0.01316 -2.96208 D14 -0.95104 -0.00003 0.00000 -0.01128 -0.01128 -0.96232 D15 1.22307 -0.00005 0.00000 -0.01075 -0.01076 1.21231 D16 3.11631 0.00004 0.00000 -0.00690 -0.00691 3.10940 D17 -0.91925 -0.00006 0.00000 -0.00899 -0.00898 -0.92822 D18 1.11711 -0.00011 0.00000 -0.00765 -0.00765 1.10946 D19 1.00090 0.00007 0.00000 -0.00602 -0.00603 0.99487 D20 -3.03465 -0.00004 0.00000 -0.00812 -0.00810 -3.04275 D21 -0.99830 -0.00008 0.00000 -0.00678 -0.00678 -1.00507 D22 -1.12430 0.00016 0.00000 -0.00417 -0.00417 -1.12846 D23 1.12333 0.00005 0.00000 -0.00626 -0.00624 1.11709 D24 -3.12350 0.00001 0.00000 -0.00492 -0.00491 -3.12841 D25 2.88996 0.00002 0.00000 0.00210 0.00210 2.89206 D26 -0.00197 -0.00002 0.00000 -0.00007 -0.00007 -0.00205 D27 -0.00400 0.00002 0.00000 0.00405 0.00405 0.00005 D28 -2.89593 -0.00003 0.00000 0.00188 0.00187 -2.89405 D29 2.98583 0.00003 0.00000 -0.00090 -0.00089 2.98493 D30 -0.58312 0.00007 0.00000 0.00481 0.00481 -0.57831 D31 1.15237 0.00006 0.00000 -0.00133 -0.00133 1.15104 D32 0.09493 -0.00002 0.00000 -0.00320 -0.00320 0.09173 D33 2.80917 0.00002 0.00000 0.00251 0.00251 2.81168 D34 -1.73853 0.00001 0.00000 -0.00363 -0.00363 -1.74216 D35 0.56074 -0.00001 0.00000 -0.01518 -0.01518 0.54556 D36 -1.54729 0.00002 0.00000 -0.01609 -0.01609 -1.56338 D37 2.73664 -0.00009 0.00000 -0.01607 -0.01608 2.72056 D38 -2.99595 0.00000 0.00000 -0.00943 -0.00943 -3.00538 D39 1.17921 0.00003 0.00000 -0.01035 -0.01034 1.16886 D40 -0.82005 -0.00008 0.00000 -0.01033 -0.01033 -0.83038 D41 -1.20724 0.00013 0.00000 -0.00811 -0.00811 -1.21535 D42 2.96791 0.00016 0.00000 -0.00903 -0.00902 2.95889 D43 0.96865 0.00004 0.00000 -0.00901 -0.00901 0.95964 D44 -0.99067 -0.00002 0.00000 -0.00674 -0.00674 -0.99741 D45 3.04807 -0.00009 0.00000 -0.00938 -0.00938 3.03869 D46 1.00885 -0.00015 0.00000 -0.00791 -0.00791 1.00094 D47 -3.10467 0.00002 0.00000 -0.00706 -0.00706 -3.11173 D48 0.93407 -0.00005 0.00000 -0.00969 -0.00970 0.92438 D49 -1.10515 -0.00011 0.00000 -0.00822 -0.00822 -1.11338 D50 1.13318 -0.00013 0.00000 -0.00677 -0.00677 1.12641 D51 -1.11126 -0.00020 0.00000 -0.00940 -0.00941 -1.12067 D52 3.13271 -0.00026 0.00000 -0.00793 -0.00794 3.12477 D53 -0.01367 -0.00002 0.00000 0.01973 0.01974 0.00606 D54 2.08221 0.00002 0.00000 0.02174 0.02174 2.10395 D55 -2.18177 -0.00005 0.00000 0.02071 0.02071 -2.16106 D56 -2.11342 0.00001 0.00000 0.02228 0.02229 -2.09113 D57 -0.01753 0.00004 0.00000 0.02429 0.02429 0.00676 D58 2.00167 -0.00002 0.00000 0.02326 0.02326 2.02494 D59 2.15140 0.00007 0.00000 0.02179 0.02179 2.17319 D60 -2.03590 0.00011 0.00000 0.02380 0.02379 -2.01211 D61 -0.01670 0.00004 0.00000 0.02276 0.02276 0.00607 D62 1.79630 -0.00024 0.00000 0.00082 0.00081 1.79711 D63 -2.36111 -0.00019 0.00000 -0.00212 -0.00212 -2.36323 D64 -0.28880 -0.00008 0.00000 0.00104 0.00104 -0.28776 D65 -1.79343 -0.00021 0.00000 -0.00157 -0.00157 -1.79500 D66 2.36903 -0.00018 0.00000 -0.00428 -0.00429 2.36474 D67 0.29128 -0.00005 0.00000 -0.00120 -0.00119 0.29009 D68 -0.00560 -0.00005 0.00000 0.00716 0.00716 0.00156 D69 -1.77189 -0.00005 0.00000 -0.00337 -0.00334 -1.77523 D70 1.91997 -0.00020 0.00000 0.00264 0.00265 1.92262 D71 1.76621 -0.00002 0.00000 0.00174 0.00173 1.76794 D72 -0.00008 -0.00003 0.00000 -0.00878 -0.00877 -0.00885 D73 -2.59140 -0.00017 0.00000 -0.00277 -0.00278 -2.59418 D74 -1.92051 -0.00012 0.00000 0.00313 0.00312 -1.91738 D75 2.59639 -0.00013 0.00000 -0.00739 -0.00738 2.58901 D76 0.00506 -0.00027 0.00000 -0.00139 -0.00139 0.00368 D77 -2.15605 0.00003 0.00000 0.00158 0.00159 -2.15445 D78 -0.18352 0.00007 0.00000 0.00099 0.00099 -0.18253 D79 2.47773 -0.00001 0.00000 0.00413 0.00413 2.48186 D80 2.15272 0.00006 0.00000 0.00049 0.00047 2.15319 D81 0.17682 0.00010 0.00000 -0.00041 -0.00041 0.17641 D82 -2.48264 0.00001 0.00000 0.00678 0.00680 -2.47584 Item Value Threshold Converged? Maximum Force 0.001680 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.040628 0.001800 NO RMS Displacement 0.008059 0.001200 NO Predicted change in Energy=-3.117398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104210 1.364548 0.357015 2 1 0 -0.967084 2.443554 0.304572 3 6 0 -0.783023 0.704548 1.529245 4 1 0 -0.315359 1.244031 2.348977 5 6 0 -0.784764 -0.706909 1.529818 6 1 0 -0.318420 -1.246818 2.350103 7 6 0 -1.109664 -1.368088 0.359928 8 1 0 -0.971687 -2.446918 0.306820 9 6 0 -2.115653 0.778037 -0.606023 10 1 0 -3.111725 1.138940 -0.315006 11 1 0 -1.948122 1.171938 -1.617492 12 6 0 -2.115286 -0.779792 -0.607716 13 1 0 -3.113309 -1.141484 -0.324171 14 1 0 -1.941455 -1.171793 -1.618885 15 6 0 2.577674 0.003075 0.174144 16 6 0 0.717773 -0.690995 -0.874289 17 6 0 0.714071 0.692283 -0.873490 18 1 0 3.472598 0.002988 -0.473070 19 1 0 0.386394 -1.347709 -1.666773 20 1 0 0.384995 1.344315 -1.671100 21 1 0 2.866698 0.004936 1.228933 22 8 0 1.780871 1.147601 -0.102226 23 8 0 1.783645 -1.141395 -0.099999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088947 0.000000 3 C 1.383071 2.134911 0.000000 4 H 2.145862 2.458290 1.087066 0.000000 5 C 2.401760 3.385246 1.411458 2.167379 0.000000 6 H 3.377736 4.268935 2.167370 2.490851 1.087127 7 C 2.732643 3.814709 2.402044 3.377929 1.382519 8 H 3.814100 4.890474 3.385506 4.268990 2.135016 9 C 1.514746 2.218635 2.518070 3.491452 2.922012 10 H 2.128997 2.585610 3.002135 3.863614 3.496467 11 H 2.155913 2.504750 3.387900 4.289987 3.845651 12 C 2.559527 3.541270 2.923148 4.009693 2.518860 13 H 3.283397 4.225411 3.503316 4.545870 3.008032 14 H 3.322377 4.209492 3.843611 4.921822 3.386501 15 C 3.929799 4.305608 3.690887 3.826161 3.694309 16 C 3.010148 3.748847 3.158624 3.898863 2.835066 17 C 2.296133 2.698345 2.831003 3.427601 3.159135 18 H 4.846654 5.125609 4.755182 4.883928 4.758218 19 H 3.697831 4.482385 3.974144 4.830716 3.464163 20 H 2.516225 2.634336 3.466378 4.081859 3.977654 21 H 4.286828 4.636721 3.728284 3.593792 3.732349 22 O 2.929446 3.065328 3.071082 3.226744 3.561637 23 O 3.850755 4.536744 3.556645 4.011677 3.072752 6 7 8 9 10 6 H 0.000000 7 C 2.145128 0.000000 8 H 2.458048 1.088913 0.000000 9 C 4.008587 2.559478 3.541507 0.000000 10 H 4.538414 3.278562 4.221943 1.098681 0.000000 11 H 4.924238 3.326399 4.213374 1.098314 1.746863 12 C 3.492211 1.514498 2.218897 1.557830 2.181765 13 H 3.869657 2.129304 2.586282 2.181586 2.280443 14 H 4.288676 2.155484 2.504943 2.204103 2.899847 15 C 3.832022 3.938409 4.314861 4.820430 5.822260 16 C 3.432104 2.306788 2.707870 3.202862 4.280947 17 C 3.900988 3.015370 3.753597 2.843630 3.892058 18 H 4.889186 4.854982 5.134387 5.643308 6.683463 19 H 4.079490 2.519150 2.635852 3.450250 4.499725 20 H 4.835167 3.703539 4.486223 2.776382 3.756090 21 H 3.601234 4.295558 4.647050 5.365499 6.277838 22 O 4.019227 3.859723 4.545817 3.946300 4.897228 23 O 3.229983 2.938393 3.075995 4.375478 5.404701 11 12 13 14 15 11 H 0.000000 12 C 2.203824 0.000000 13 H 2.895214 1.098758 0.000000 14 H 2.343741 1.098337 1.746552 0.000000 15 C 5.005899 4.821624 5.826287 5.001779 0.000000 16 C 3.336145 2.846958 3.896506 2.803049 2.245034 17 C 2.805508 3.200454 4.279403 3.328996 2.246232 18 H 5.662186 5.644052 6.686266 5.657294 1.104434 19 H 3.435260 2.775344 3.754068 2.334978 3.164696 20 H 2.340089 3.448770 4.497949 3.427228 3.164126 21 H 5.713713 5.367425 6.283860 5.710788 1.093672 22 O 4.025171 4.376117 5.407603 4.640641 1.421695 23 O 4.645468 3.948443 4.902082 4.022973 1.419665 16 17 18 19 20 16 C 0.000000 17 C 1.383283 0.000000 18 H 2.869085 2.871399 0.000000 19 H 1.081256 2.213196 3.574068 0.000000 20 H 2.210913 1.081489 3.573196 2.692027 0.000000 21 H 3.086380 3.086492 1.806636 4.045574 4.045118 22 O 2.259799 1.392919 2.075959 3.258672 2.109154 23 O 1.392289 2.259348 2.073971 2.109421 3.256276 21 22 23 21 H 0.000000 22 O 2.063175 0.000000 23 O 2.062314 2.288999 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097496 1.365403 0.289964 2 1 0 -0.956870 2.444291 0.244878 3 6 0 -0.812504 0.701307 1.469219 4 1 0 -0.368400 1.237447 2.304107 5 6 0 -0.816882 -0.710139 1.465476 6 1 0 -0.376117 -1.253384 2.297617 7 6 0 -1.108108 -1.367214 0.284459 8 1 0 -0.970617 -2.446148 0.232215 9 6 0 -2.080969 0.783718 -0.704461 10 1 0 -3.084574 1.145694 -0.442071 11 1 0 -1.882729 1.180289 -1.709312 12 6 0 -2.083444 -0.774097 -0.710847 13 1 0 -3.090120 -1.134685 -0.458167 14 1 0 -1.880376 -1.163436 -1.717586 15 6 0 2.585661 -0.002683 0.212430 16 6 0 0.756445 -0.690022 -0.892879 17 6 0 0.755289 0.693252 -0.888012 18 1 0 3.499417 -0.002593 -0.407913 19 1 0 0.447538 -1.343738 -1.696837 20 1 0 0.451266 1.348284 -1.693072 21 1 0 2.843223 -0.004511 1.275340 22 8 0 1.799547 1.144205 -0.084028 23 8 0 1.798004 -1.144788 -0.088633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521471 0.9987700 0.9273720 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 649.0751975132 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: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002327 -0.000473 0.000612 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582493 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.000139810 0.000047566 0.000157234 2 1 0.000052707 -0.000007483 -0.000028551 3 6 0.000052212 0.000015579 -0.000108157 4 1 0.000011122 0.000004700 -0.000002571 5 6 0.000002292 -0.000002779 0.000035001 6 1 -0.000005395 0.000008534 -0.000002804 7 6 0.000094298 -0.000019835 -0.000101268 8 1 -0.000056505 -0.000008132 0.000047578 9 6 0.000068585 -0.000084107 -0.000040141 10 1 -0.000013538 -0.000033361 0.000018458 11 1 -0.000003578 -0.000009616 -0.000004429 12 6 -0.000052648 0.000047661 -0.000000874 13 1 -0.000000110 0.000023322 0.000015028 14 1 -0.000008894 0.000016064 -0.000014962 15 6 0.000065195 0.000753140 -0.000040573 16 6 -0.000082070 0.000045418 0.000173796 17 6 0.000106726 0.000040197 -0.000266415 18 1 -0.000000089 0.000100721 -0.000010307 19 1 0.000093686 0.000035770 -0.000049816 20 1 -0.000058467 0.000038944 0.000046335 21 1 0.000013471 -0.000039435 0.000004877 22 8 0.000187389 -0.000515485 0.000141491 23 8 -0.000326580 -0.000457382 0.000031069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753140 RMS 0.000146374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488329 RMS 0.000061533 Search for a saddle point. Step number 14 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03874 -0.00038 0.00178 0.00376 0.00561 Eigenvalues --- 0.01341 0.01449 0.01497 0.01614 0.02317 Eigenvalues --- 0.02426 0.02540 0.02837 0.03192 0.03544 Eigenvalues --- 0.03652 0.04083 0.04360 0.04701 0.05182 Eigenvalues --- 0.05199 0.05473 0.07174 0.07232 0.07513 Eigenvalues --- 0.07535 0.07952 0.08547 0.09211 0.09639 Eigenvalues --- 0.10115 0.10243 0.10671 0.11095 0.11810 Eigenvalues --- 0.11869 0.12682 0.14572 0.18627 0.18989 Eigenvalues --- 0.23714 0.25507 0.25833 0.25893 0.28667 Eigenvalues --- 0.29480 0.29894 0.30415 0.31517 0.31914 Eigenvalues --- 0.31975 0.32767 0.33984 0.35268 0.35269 Eigenvalues --- 0.35973 0.36065 0.37545 0.38793 0.39142 Eigenvalues --- 0.41549 0.41614 0.43866 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D79 1 -0.56507 -0.56035 0.17442 -0.17229 -0.15377 D82 R21 D30 D4 D12 1 0.15309 0.12340 -0.11772 0.11733 -0.11202 RFO step: Lambda0=1.422116844D-09 Lambda=-3.84677295D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06418376 RMS(Int)= 0.00243294 Iteration 2 RMS(Cart)= 0.00321740 RMS(Int)= 0.00063142 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00063141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 0.00000 0.00000 0.00013 0.00013 2.05794 R2 2.61363 -0.00008 0.00000 -0.00157 -0.00137 2.61226 R3 2.86246 0.00002 0.00000 -0.00047 -0.00055 2.86191 R4 4.33906 0.00000 0.00000 0.07346 0.07333 4.41239 R5 2.05426 0.00001 0.00000 -0.00001 -0.00001 2.05425 R6 2.66727 -0.00001 0.00000 -0.00045 -0.00003 2.66724 R7 2.05437 -0.00001 0.00000 -0.00032 -0.00032 2.05406 R8 2.61258 0.00001 0.00000 0.00232 0.00252 2.61510 R9 2.05775 0.00000 0.00000 -0.00020 -0.00020 2.05755 R10 2.86199 0.00003 0.00000 0.00115 0.00111 2.86310 R11 4.35920 -0.00001 0.00000 -0.07396 -0.07399 4.28521 R12 2.07621 0.00001 0.00000 -0.00017 -0.00017 2.07603 R13 2.07551 0.00000 0.00000 0.00138 0.00138 2.07690 R14 2.94387 -0.00007 0.00000 -0.00113 -0.00128 2.94259 R15 2.07635 0.00000 0.00000 0.00012 0.00012 2.07647 R16 2.07556 0.00001 0.00000 -0.00143 -0.00143 2.07413 R17 2.08708 0.00001 0.00000 0.00074 0.00074 2.08782 R18 2.06674 0.00001 0.00000 -0.00195 -0.00195 2.06480 R19 2.68661 -0.00046 0.00000 0.01312 0.01316 2.69977 R20 2.68278 0.00049 0.00000 -0.01736 -0.01698 2.66580 R21 2.61403 -0.00002 0.00000 0.00319 0.00266 2.61669 R22 2.04328 -0.00001 0.00000 0.00151 0.00151 2.04479 R23 2.63104 0.00001 0.00000 0.00915 0.00924 2.64029 R24 2.04372 0.00001 0.00000 -0.00084 -0.00084 2.04288 R25 2.63224 -0.00001 0.00000 -0.00437 -0.00463 2.62761 A1 2.07649 0.00000 0.00000 0.00169 0.00179 2.07828 A2 2.02320 0.00002 0.00000 -0.00350 -0.00289 2.02031 A3 1.73613 -0.00002 0.00000 0.01547 0.01567 1.75180 A4 2.10499 0.00000 0.00000 0.01780 0.01624 2.12124 A5 1.70177 -0.00004 0.00000 -0.02162 -0.02117 1.68059 A6 1.64556 0.00002 0.00000 -0.03126 -0.03157 1.61399 A7 2.09695 -0.00001 0.00000 -0.00421 -0.00393 2.09301 A8 2.06833 0.00002 0.00000 0.00568 0.00511 2.07344 A9 2.09036 -0.00001 0.00000 -0.00069 -0.00038 2.08997 A10 2.09026 0.00000 0.00000 -0.00019 0.00012 2.09038 A11 2.06939 -0.00001 0.00000 -0.00500 -0.00557 2.06381 A12 2.09647 0.00001 0.00000 0.00423 0.00449 2.10096 A13 2.07751 0.00000 0.00000 0.00007 0.00017 2.07767 A14 2.10706 -0.00001 0.00000 -0.01724 -0.01866 2.08840 A15 1.69734 -0.00004 0.00000 0.01987 0.02035 1.71769 A16 2.02397 0.00001 0.00000 0.00265 0.00325 2.02722 A17 1.73587 0.00003 0.00000 -0.01531 -0.01517 1.72070 A18 1.64101 0.00004 0.00000 0.03013 0.02984 1.67084 A19 1.88575 -0.00001 0.00000 0.00971 0.01068 1.89643 A20 1.92281 0.00001 0.00000 -0.00718 -0.00618 1.91662 A21 1.96897 0.00002 0.00000 0.00001 -0.00316 1.96581 A22 1.83839 0.00001 0.00000 -0.00462 -0.00509 1.83331 A23 1.90603 -0.00003 0.00000 0.00153 0.00257 1.90860 A24 1.93650 -0.00002 0.00000 0.00062 0.00142 1.93792 A25 1.96915 -0.00001 0.00000 0.00136 -0.00187 1.96728 A26 1.88638 0.00001 0.00000 -0.00972 -0.00881 1.87757 A27 1.92249 0.00002 0.00000 0.00600 0.00708 1.92957 A28 1.90571 -0.00001 0.00000 -0.00092 0.00005 1.90576 A29 1.93686 -0.00001 0.00000 -0.00193 -0.00102 1.93584 A30 1.83781 0.00001 0.00000 0.00515 0.00467 1.84248 A31 1.92948 0.00000 0.00000 0.00513 0.00510 1.93458 A32 1.91802 -0.00008 0.00000 -0.00242 -0.00202 1.91599 A33 1.91769 0.00011 0.00000 -0.00232 -0.00197 1.91572 A34 1.91158 0.00004 0.00000 -0.00671 -0.00645 1.90513 A35 1.91284 -0.00004 0.00000 0.00933 0.00962 1.92246 A36 1.87337 -0.00003 0.00000 -0.00326 -0.00460 1.86878 A37 1.86616 0.00001 0.00000 0.01704 0.01587 1.88204 A38 1.54187 0.00004 0.00000 0.02841 0.02887 1.57075 A39 1.78643 -0.00002 0.00000 -0.01895 -0.01781 1.76863 A40 2.22303 -0.00004 0.00000 -0.00829 -0.00873 2.21429 A41 1.90204 0.00003 0.00000 -0.00679 -0.00716 1.89488 A42 2.03281 0.00000 0.00000 -0.00085 -0.00070 2.03210 A43 1.87047 0.00000 0.00000 -0.01728 -0.01821 1.85226 A44 1.54855 -0.00001 0.00000 -0.03175 -0.03128 1.51727 A45 1.78652 -0.00003 0.00000 0.01840 0.01912 1.80564 A46 2.21841 0.00004 0.00000 0.00880 0.00814 2.22655 A47 1.90197 -0.00003 0.00000 0.00151 0.00109 1.90305 A48 2.03122 0.00002 0.00000 0.00882 0.00917 2.04039 A49 1.84806 0.00015 0.00000 -0.01701 -0.01925 1.82881 A50 1.84916 -0.00013 0.00000 -0.00660 -0.00821 1.84095 D1 -0.09805 0.00003 0.00000 0.01467 0.01461 -0.08344 D2 -2.98909 0.00001 0.00000 0.01123 0.01108 -2.97801 D3 -2.80762 -0.00002 0.00000 -0.02613 -0.02666 -2.83428 D4 0.58453 -0.00003 0.00000 -0.02957 -0.03019 0.55434 D5 1.73855 -0.00002 0.00000 0.02021 0.02066 1.75921 D6 -1.15248 -0.00003 0.00000 0.01677 0.01713 -1.13536 D7 -1.16957 -0.00003 0.00000 0.08686 0.08661 -1.08296 D8 0.83019 -0.00002 0.00000 0.08296 0.08316 0.91335 D9 3.00482 -0.00001 0.00000 0.07829 0.07803 3.08285 D10 1.55255 0.00000 0.00000 0.12750 0.12749 1.68005 D11 -2.73087 0.00002 0.00000 0.12360 0.12405 -2.60682 D12 -0.55624 0.00002 0.00000 0.11893 0.11892 -0.43732 D13 -2.96208 -0.00003 0.00000 0.08617 0.08558 -2.87650 D14 -0.96232 -0.00001 0.00000 0.08227 0.08213 -0.88019 D15 1.21231 -0.00001 0.00000 0.07760 0.07701 1.28931 D16 3.10940 -0.00002 0.00000 0.05415 0.05386 -3.11993 D17 -0.92822 0.00001 0.00000 0.04779 0.04804 -0.88019 D18 1.10946 0.00002 0.00000 0.05098 0.05144 1.16089 D19 0.99487 0.00000 0.00000 0.05438 0.05399 1.04886 D20 -3.04275 0.00003 0.00000 0.04801 0.04817 -2.99459 D21 -1.00507 0.00004 0.00000 0.05121 0.05157 -0.95351 D22 -1.12846 0.00000 0.00000 0.04612 0.04617 -1.08229 D23 1.11709 0.00004 0.00000 0.03975 0.04035 1.15745 D24 -3.12841 0.00005 0.00000 0.04295 0.04375 -3.08466 D25 2.89206 0.00002 0.00000 -0.01915 -0.01904 2.87302 D26 -0.00205 0.00002 0.00000 -0.01543 -0.01541 -0.01746 D27 0.00005 0.00001 0.00000 -0.02205 -0.02204 -0.02199 D28 -2.89405 0.00000 0.00000 -0.01833 -0.01841 -2.91246 D29 2.98493 0.00002 0.00000 0.01216 0.01233 2.99726 D30 -0.57831 0.00000 0.00000 -0.02612 -0.02551 -0.60382 D31 1.15104 0.00001 0.00000 0.01807 0.01775 1.16878 D32 0.09173 0.00002 0.00000 0.01655 0.01663 0.10836 D33 2.81168 0.00000 0.00000 -0.02173 -0.02121 2.79047 D34 -1.74216 0.00001 0.00000 0.02246 0.02205 -1.72012 D35 0.54556 0.00000 0.00000 0.11564 0.11552 0.66109 D36 -1.56338 0.00001 0.00000 0.12260 0.12260 -1.44078 D37 2.72056 -0.00001 0.00000 0.11870 0.11824 2.83879 D38 -3.00538 -0.00003 0.00000 0.07807 0.07823 -2.92715 D39 1.16886 -0.00001 0.00000 0.08503 0.08531 1.25417 D40 -0.83038 -0.00003 0.00000 0.08113 0.08094 -0.74944 D41 -1.21535 0.00003 0.00000 0.07681 0.07723 -1.13812 D42 2.95889 0.00004 0.00000 0.08376 0.08430 3.04319 D43 0.95964 0.00002 0.00000 0.07986 0.07994 1.03958 D44 -0.99741 -0.00002 0.00000 0.05407 0.05439 -0.94302 D45 3.03869 0.00000 0.00000 0.04896 0.04878 3.08747 D46 1.00094 0.00000 0.00000 0.04475 0.04453 1.04547 D47 -3.11173 -0.00002 0.00000 0.05242 0.05264 -3.05909 D48 0.92438 0.00001 0.00000 0.04730 0.04703 0.97141 D49 -1.11338 0.00001 0.00000 0.04310 0.04278 -1.07060 D50 1.12641 -0.00004 0.00000 0.04549 0.04535 1.17177 D51 -1.12067 -0.00001 0.00000 0.04037 0.03974 -1.08092 D52 3.12477 -0.00001 0.00000 0.03617 0.03549 -3.12293 D53 0.00606 -0.00001 0.00000 -0.14991 -0.14980 -0.14373 D54 2.10395 -0.00001 0.00000 -0.16195 -0.16207 1.94188 D55 -2.16106 -0.00002 0.00000 -0.15735 -0.15695 -2.31801 D56 -2.09113 0.00000 0.00000 -0.16324 -0.16303 -2.25416 D57 0.00676 0.00000 0.00000 -0.17528 -0.17530 -0.16854 D58 2.02494 -0.00001 0.00000 -0.17068 -0.17018 1.85476 D59 2.17319 0.00001 0.00000 -0.15889 -0.15919 2.01399 D60 -2.01211 0.00000 0.00000 -0.17093 -0.17147 -2.18358 D61 0.00607 0.00000 0.00000 -0.16633 -0.16635 -0.16028 D62 1.79711 0.00002 0.00000 -0.10814 -0.10833 1.68878 D63 -2.36323 0.00000 0.00000 -0.10764 -0.10744 -2.47067 D64 -0.28776 -0.00005 0.00000 -0.10206 -0.10214 -0.38990 D65 -1.79500 0.00006 0.00000 0.08911 0.08938 -1.70562 D66 2.36474 0.00002 0.00000 0.07821 0.07805 2.44279 D67 0.29009 0.00001 0.00000 0.08297 0.08315 0.37324 D68 0.00156 0.00002 0.00000 -0.06387 -0.06381 -0.06225 D69 -1.77523 0.00003 0.00000 -0.01101 -0.01058 -1.78582 D70 1.92262 -0.00003 0.00000 -0.05028 -0.05009 1.87253 D71 1.76794 0.00006 0.00000 -0.01532 -0.01579 1.75215 D72 -0.00885 0.00007 0.00000 0.03754 0.03744 0.02859 D73 -2.59418 0.00001 0.00000 -0.00174 -0.00207 -2.59625 D74 -1.91738 0.00003 0.00000 -0.04717 -0.04759 -1.96498 D75 2.58901 0.00004 0.00000 0.00569 0.00563 2.59464 D76 0.00368 -0.00001 0.00000 -0.03358 -0.03387 -0.03020 D77 -2.15445 0.00002 0.00000 -0.03924 -0.03853 -2.19298 D78 -0.18253 0.00003 0.00000 -0.03152 -0.03160 -0.21413 D79 2.48186 -0.00001 0.00000 -0.06181 -0.06221 2.41966 D80 2.15319 0.00004 0.00000 0.07160 0.07035 2.22354 D81 0.17641 0.00007 0.00000 0.08186 0.08148 0.25789 D82 -2.47584 0.00002 0.00000 0.04700 0.04675 -2.42909 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.311703 0.001800 NO RMS Displacement 0.064238 0.001200 NO Predicted change in Energy=-1.250483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160061 1.373868 0.371404 2 1 0 -1.055344 2.457000 0.328781 3 6 0 -0.835996 0.713137 1.541573 4 1 0 -0.409219 1.264766 2.375400 5 6 0 -0.780215 -0.697176 1.533041 6 1 0 -0.292807 -1.222968 2.350022 7 6 0 -1.074527 -1.357157 0.352851 8 1 0 -0.905042 -2.430928 0.291283 9 6 0 -2.095755 0.762467 -0.650480 10 1 0 -3.107463 1.155232 -0.479953 11 1 0 -1.822604 1.105825 -1.658148 12 6 0 -2.127136 -0.792742 -0.579317 13 1 0 -3.108614 -1.117581 -0.207039 14 1 0 -2.031399 -1.232792 -1.580254 15 6 0 2.595509 -0.041789 0.149402 16 6 0 0.705434 -0.662775 -0.868519 17 6 0 0.735995 0.720884 -0.824638 18 1 0 3.430239 -0.020521 -0.574073 19 1 0 0.378265 -1.279036 -1.695580 20 1 0 0.418187 1.411937 -1.592821 21 1 0 2.970716 -0.080831 1.174860 22 8 0 1.787675 1.125700 -0.010081 23 8 0 1.769120 -1.155628 -0.108400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089017 0.000000 3 C 1.382346 2.135424 0.000000 4 H 2.142818 2.455106 1.087061 0.000000 5 C 2.404768 3.387442 1.411442 2.167124 0.000000 6 H 3.377960 4.267205 2.167290 2.490586 1.086959 7 C 2.732427 3.814281 2.399182 3.377547 1.383851 8 H 3.814174 4.890382 3.384249 4.271714 2.136222 9 C 1.514457 2.216495 2.528740 3.500380 2.937511 10 H 2.136582 2.561219 3.072715 3.930084 3.591607 11 H 2.151718 2.522350 3.371323 4.276965 3.810653 12 C 2.556033 3.540368 2.903944 3.989353 2.507067 13 H 3.215396 4.157000 3.402053 4.430723 2.937016 14 H 3.370886 4.267513 3.868001 4.951410 3.397787 15 C 4.019661 4.427736 3.779323 3.961128 3.706683 16 C 3.027440 3.777150 3.174538 3.934575 2.824151 17 C 2.334937 2.748339 2.840805 3.442029 3.141407 18 H 4.889693 5.203240 4.818192 5.009270 4.756649 19 H 3.698211 4.484555 3.990281 4.864559 3.479171 20 H 2.520019 2.637424 3.447569 4.056235 3.956709 21 H 4.452529 4.833797 3.905883 3.830912 3.818070 22 O 2.982661 3.157522 3.075954 3.245951 3.506873 23 O 3.899829 4.606496 3.605736 4.095453 3.066532 6 7 8 9 10 6 H 0.000000 7 C 2.148902 0.000000 8 H 2.464225 1.088807 0.000000 9 C 4.024374 2.557809 3.535886 0.000000 10 H 4.646168 3.337437 4.278552 1.098588 0.000000 11 H 4.881494 3.266499 4.141355 1.099046 1.743975 12 C 3.482941 1.515087 2.221511 1.557153 2.183006 13 H 3.805054 2.123296 2.613223 2.181079 2.289140 14 H 4.297658 2.160548 2.491357 2.202199 2.840992 15 C 3.818413 3.903940 4.240516 4.826447 5.861129 16 C 3.416037 2.267636 2.658033 3.150479 4.241971 17 C 3.862054 2.997119 3.724540 2.837405 3.883250 18 H 4.884392 4.789436 5.035232 5.581712 6.643252 19 H 4.101265 2.512524 2.630847 3.373536 4.421957 20 H 4.795232 3.698881 4.479776 2.762195 3.706020 21 H 3.651858 4.320729 4.617918 5.450885 6.419542 22 O 3.926160 3.806376 4.471146 3.952604 4.917726 23 O 3.209349 2.887853 2.989529 4.348586 5.409176 11 12 13 14 15 11 H 0.000000 12 C 2.204807 0.000000 13 H 2.950097 1.098822 0.000000 14 H 2.349211 1.097581 1.749110 0.000000 15 C 4.909579 4.837182 5.815616 5.081188 0.000000 16 C 3.184719 2.850260 3.897610 2.884742 2.234764 17 C 2.718335 3.247886 4.306088 3.470774 2.233432 18 H 5.480531 5.610772 6.640395 5.684319 1.104827 19 H 3.245425 2.785598 3.794752 2.412865 3.138616 20 H 2.262546 3.516599 4.556005 3.604889 3.144740 21 H 5.692978 5.438019 6.320028 5.825703 1.092643 22 O 3.968707 4.396612 5.389318 4.755339 1.428656 23 O 4.518447 3.941353 4.878880 4.076304 1.410680 16 17 18 19 20 16 C 0.000000 17 C 1.384692 0.000000 18 H 2.814916 2.805604 0.000000 19 H 1.082057 2.210473 3.486572 0.000000 20 H 2.216203 1.081046 3.487440 2.693230 0.000000 21 H 3.105730 3.103984 1.809300 4.049188 4.050163 22 O 2.259824 1.390471 2.080847 3.257314 2.112462 23 O 1.397180 2.258682 2.065099 2.113965 3.258975 21 22 23 21 H 0.000000 22 O 2.063828 0.000000 23 O 2.060529 2.283521 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168281 1.372430 0.238233 2 1 0 -1.074464 2.454379 0.157351 3 6 0 -0.870653 0.760382 1.441436 4 1 0 -0.474205 1.348291 2.265385 5 6 0 -0.798929 -0.648459 1.488232 6 1 0 -0.329384 -1.137017 2.338125 7 6 0 -1.051805 -1.356097 0.326188 8 1 0 -0.868659 -2.429273 0.310403 9 6 0 -2.067328 0.711468 -0.785692 10 1 0 -3.087837 1.097989 -0.658967 11 1 0 -1.769159 1.019835 -1.797575 12 6 0 -2.083401 -0.840211 -0.656237 13 1 0 -3.071496 -1.162738 -0.299789 14 1 0 -1.954021 -1.316549 -1.636568 15 6 0 2.607669 -0.004557 0.176752 16 6 0 0.754688 -0.686621 -0.869871 17 6 0 0.768546 0.697978 -0.877897 18 1 0 3.462569 -0.000421 -0.523085 19 1 0 0.458328 -1.337637 -1.681779 20 1 0 0.465275 1.355584 -1.680545 21 1 0 2.953646 -0.000246 1.213165 22 8 0 1.791790 1.146105 -0.049909 23 8 0 1.801506 -1.137364 -0.061714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9590630 0.9955488 0.9241761 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 649.0079864216 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 0.017769 0.001897 -0.006092 Ang= 2.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490280984 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.000149592 -0.000129450 0.000066490 2 1 0.000215457 -0.000020137 0.000148295 3 6 -0.000274503 0.000120061 -0.000369114 4 1 0.000094737 0.000015764 -0.000020631 5 6 0.000547944 0.000082186 -0.000105365 6 1 -0.000077961 0.000013263 -0.000006952 7 6 0.000014214 -0.000336091 0.000159043 8 1 -0.000188881 -0.000040519 0.000159442 9 6 0.000253457 -0.000306336 -0.000230831 10 1 -0.000088647 -0.000270401 0.000436064 11 1 -0.000309292 -0.000027218 -0.000087289 12 6 -0.000118188 0.000471420 -0.000025381 13 1 -0.000070659 0.000088779 -0.000178412 14 1 0.000219667 0.000143443 -0.000090036 15 6 0.000442582 0.005048297 0.000535194 16 6 -0.000186286 0.000869784 0.000050130 17 6 -0.000806677 0.000243315 -0.000485054 18 1 0.000311484 0.000941395 0.000266294 19 1 -0.000065178 0.000012898 0.000098852 20 1 -0.000032790 0.000105315 0.000033591 21 1 -0.000180444 -0.000423332 0.000208118 22 8 0.002027999 -0.003325284 -0.000581970 23 8 -0.001877626 -0.003277153 0.000019522 ------------------------------------------------------------------- Cartesian Forces: Max 0.005048297 RMS 0.000937438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003517418 RMS 0.000437834 Search for a saddle point. Step number 15 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 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03867 0.00070 0.00228 0.00376 0.00551 Eigenvalues --- 0.01340 0.01450 0.01496 0.01614 0.02316 Eigenvalues --- 0.02426 0.02538 0.02838 0.03191 0.03548 Eigenvalues --- 0.03645 0.04083 0.04359 0.04696 0.05181 Eigenvalues --- 0.05197 0.05471 0.07176 0.07224 0.07511 Eigenvalues --- 0.07539 0.07949 0.08548 0.09204 0.09651 Eigenvalues --- 0.10138 0.10222 0.10673 0.11127 0.11808 Eigenvalues --- 0.11868 0.12643 0.14554 0.18559 0.18975 Eigenvalues --- 0.23651 0.25488 0.25617 0.25842 0.28644 Eigenvalues --- 0.29186 0.29886 0.30412 0.31512 0.31898 Eigenvalues --- 0.31911 0.32767 0.33983 0.35267 0.35268 Eigenvalues --- 0.35972 0.36064 0.37451 0.38792 0.39125 Eigenvalues --- 0.41510 0.41552 0.43861 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 0.56447 0.56063 -0.17380 0.17206 0.15911 D82 R21 D4 D30 D69 1 -0.15479 -0.12337 -0.11784 0.11718 0.11331 RFO step: Lambda0=1.091312279D-07 Lambda=-5.01201659D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04044791 RMS(Int)= 0.00101613 Iteration 2 RMS(Cart)= 0.00134326 RMS(Int)= 0.00024319 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00024318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05794 0.00000 0.00000 -0.00011 -0.00011 2.05784 R2 2.61226 -0.00038 0.00000 0.00027 0.00033 2.61259 R3 2.86191 0.00011 0.00000 0.00020 0.00018 2.86209 R4 4.41239 -0.00020 0.00000 -0.04161 -0.04168 4.37071 R5 2.05425 0.00003 0.00000 0.00009 0.00009 2.05434 R6 2.66724 -0.00010 0.00000 -0.00015 -0.00003 2.66721 R7 2.05406 -0.00005 0.00000 0.00013 0.00013 2.05418 R8 2.61510 -0.00010 0.00000 -0.00138 -0.00133 2.61377 R9 2.05755 0.00000 0.00000 0.00010 0.00010 2.05765 R10 2.86310 0.00024 0.00000 -0.00030 -0.00030 2.86280 R11 4.28521 -0.00016 0.00000 0.04144 0.04144 4.32665 R12 2.07603 0.00005 0.00000 0.00024 0.00024 2.07627 R13 2.07690 -0.00001 0.00000 -0.00086 -0.00086 2.07603 R14 2.94259 -0.00043 0.00000 -0.00001 -0.00003 2.94257 R15 2.07647 -0.00002 0.00000 -0.00013 -0.00013 2.07634 R16 2.07413 0.00004 0.00000 0.00089 0.00089 2.07502 R17 2.08782 0.00008 0.00000 -0.00047 -0.00047 2.08735 R18 2.06480 0.00015 0.00000 0.00153 0.00153 2.06633 R19 2.69977 -0.00302 0.00000 -0.01559 -0.01561 2.68416 R20 2.66580 0.00352 0.00000 0.01829 0.01842 2.68422 R21 2.61669 -0.00034 0.00000 -0.00188 -0.00206 2.61463 R22 2.04479 -0.00006 0.00000 -0.00090 -0.00090 2.04389 R23 2.64029 0.00060 0.00000 -0.00539 -0.00535 2.63493 R24 2.04288 0.00005 0.00000 0.00034 0.00034 2.04322 R25 2.62761 0.00018 0.00000 0.00278 0.00269 2.63030 A1 2.07828 -0.00012 0.00000 -0.00140 -0.00138 2.07691 A2 2.02031 0.00017 0.00000 0.00249 0.00272 2.02303 A3 1.75180 -0.00001 0.00000 -0.01034 -0.01027 1.74153 A4 2.12124 -0.00005 0.00000 -0.00878 -0.00927 2.11197 A5 1.68059 -0.00015 0.00000 0.01062 0.01077 1.69137 A6 1.61399 0.00016 0.00000 0.01947 0.01932 1.63330 A7 2.09301 -0.00009 0.00000 0.00190 0.00199 2.09500 A8 2.07344 0.00016 0.00000 -0.00235 -0.00253 2.07091 A9 2.08997 -0.00006 0.00000 -0.00013 -0.00003 2.08994 A10 2.09038 0.00005 0.00000 -0.00009 0.00002 2.09040 A11 2.06381 -0.00007 0.00000 0.00355 0.00336 2.06717 A12 2.10096 0.00004 0.00000 -0.00260 -0.00252 2.09844 A13 2.07767 -0.00002 0.00000 -0.00039 -0.00034 2.07733 A14 2.08840 -0.00002 0.00000 0.01103 0.01054 2.09894 A15 1.71769 -0.00027 0.00000 -0.01316 -0.01298 1.70471 A16 2.02722 0.00007 0.00000 -0.00224 -0.00201 2.02521 A17 1.72070 0.00016 0.00000 0.01041 0.01044 1.73115 A18 1.67084 0.00008 0.00000 -0.01575 -0.01584 1.65501 A19 1.89643 0.00000 0.00000 -0.00725 -0.00692 1.88951 A20 1.91662 0.00010 0.00000 0.00395 0.00429 1.92091 A21 1.96581 0.00004 0.00000 0.00388 0.00281 1.96862 A22 1.83331 0.00007 0.00000 0.00375 0.00359 1.83690 A23 1.90860 -0.00015 0.00000 -0.00351 -0.00316 1.90544 A24 1.93792 -0.00007 0.00000 -0.00109 -0.00082 1.93711 A25 1.96728 0.00003 0.00000 0.00322 0.00215 1.96944 A26 1.87757 0.00002 0.00000 0.00447 0.00477 1.88234 A27 1.92957 0.00008 0.00000 -0.00434 -0.00398 1.92559 A28 1.90576 -0.00008 0.00000 -0.00139 -0.00107 1.90469 A29 1.93584 -0.00009 0.00000 -0.00011 0.00019 1.93603 A30 1.84248 0.00004 0.00000 -0.00202 -0.00218 1.84030 A31 1.93458 -0.00007 0.00000 -0.00388 -0.00390 1.93068 A32 1.91599 -0.00069 0.00000 0.00073 0.00096 1.91695 A33 1.91572 0.00104 0.00000 0.00243 0.00260 1.91832 A34 1.90513 0.00047 0.00000 0.00691 0.00704 1.91217 A35 1.92246 -0.00033 0.00000 -0.00971 -0.00954 1.91292 A36 1.86878 -0.00044 0.00000 0.00383 0.00309 1.87187 A37 1.88204 0.00017 0.00000 -0.00808 -0.00849 1.87355 A38 1.57075 0.00002 0.00000 -0.01537 -0.01524 1.55551 A39 1.76863 -0.00038 0.00000 0.00846 0.00899 1.77761 A40 2.21429 -0.00014 0.00000 0.00380 0.00372 2.21801 A41 1.89488 0.00010 0.00000 0.00630 0.00607 1.90095 A42 2.03210 0.00013 0.00000 -0.00082 -0.00077 2.03133 A43 1.85226 -0.00008 0.00000 0.01099 0.01070 1.86295 A44 1.51727 0.00012 0.00000 0.01840 0.01850 1.53577 A45 1.80564 -0.00011 0.00000 -0.01325 -0.01304 1.79260 A46 2.22655 0.00014 0.00000 -0.00179 -0.00204 2.22451 A47 1.90305 -0.00019 0.00000 -0.00164 -0.00183 1.90123 A48 2.04039 0.00010 0.00000 -0.00617 -0.00594 2.03445 A49 1.82881 0.00133 0.00000 0.01824 0.01718 1.84598 A50 1.84095 -0.00071 0.00000 0.00553 0.00462 1.84558 D1 -0.08344 0.00002 0.00000 -0.00706 -0.00707 -0.09051 D2 -2.97801 0.00003 0.00000 -0.00444 -0.00447 -2.98248 D3 -2.83428 -0.00002 0.00000 0.01508 0.01489 -2.81939 D4 0.55434 -0.00001 0.00000 0.01770 0.01749 0.57183 D5 1.75921 -0.00011 0.00000 -0.01313 -0.01297 1.74624 D6 -1.13536 -0.00010 0.00000 -0.01051 -0.01037 -1.14573 D7 -1.08296 -0.00015 0.00000 -0.05329 -0.05337 -1.13634 D8 0.91335 0.00000 0.00000 -0.05070 -0.05063 0.86272 D9 3.08285 0.00001 0.00000 -0.04636 -0.04642 3.03644 D10 1.68005 -0.00016 0.00000 -0.07545 -0.07545 1.60460 D11 -2.60682 -0.00002 0.00000 -0.07286 -0.07270 -2.67953 D12 -0.43732 0.00000 0.00000 -0.06851 -0.06849 -0.50581 D13 -2.87650 -0.00025 0.00000 -0.05190 -0.05211 -2.92861 D14 -0.88019 -0.00010 0.00000 -0.04931 -0.04936 -0.92955 D15 1.28931 -0.00008 0.00000 -0.04497 -0.04515 1.24417 D16 -3.11993 -0.00022 0.00000 -0.03171 -0.03182 3.13144 D17 -0.88019 -0.00005 0.00000 -0.02583 -0.02575 -0.90594 D18 1.16089 0.00007 0.00000 -0.02856 -0.02835 1.13255 D19 1.04886 -0.00006 0.00000 -0.03075 -0.03088 1.01798 D20 -2.99459 0.00011 0.00000 -0.02487 -0.02481 -3.01940 D21 -0.95351 0.00024 0.00000 -0.02760 -0.02741 -0.98092 D22 -1.08229 -0.00001 0.00000 -0.02620 -0.02619 -1.10848 D23 1.15745 0.00016 0.00000 -0.02032 -0.02012 1.13732 D24 -3.08466 0.00028 0.00000 -0.02305 -0.02272 -3.10737 D25 2.87302 0.00005 0.00000 0.01242 0.01245 2.88547 D26 -0.01746 -0.00003 0.00000 0.00902 0.00901 -0.00844 D27 -0.02199 0.00006 0.00000 0.01474 0.01475 -0.00724 D28 -2.91246 -0.00002 0.00000 0.01134 0.01131 -2.90115 D29 2.99726 0.00006 0.00000 -0.00525 -0.00519 2.99207 D30 -0.60382 0.00013 0.00000 0.01434 0.01453 -0.58929 D31 1.16878 0.00005 0.00000 -0.00937 -0.00948 1.15930 D32 0.10836 -0.00002 0.00000 -0.00906 -0.00903 0.09934 D33 2.79047 0.00005 0.00000 0.01053 0.01070 2.80117 D34 -1.72012 -0.00003 0.00000 -0.01318 -0.01332 -1.73343 D35 0.66109 -0.00015 0.00000 -0.06649 -0.06651 0.59458 D36 -1.44078 -0.00008 0.00000 -0.06974 -0.06973 -1.51051 D37 2.83879 -0.00019 0.00000 -0.06758 -0.06772 2.77108 D38 -2.92715 -0.00011 0.00000 -0.04711 -0.04705 -2.97420 D39 1.25417 -0.00004 0.00000 -0.05036 -0.05027 1.20390 D40 -0.74944 -0.00014 0.00000 -0.04819 -0.04826 -0.79770 D41 -1.13812 0.00013 0.00000 -0.04405 -0.04391 -1.18204 D42 3.04319 0.00020 0.00000 -0.04730 -0.04713 2.99606 D43 1.03958 0.00009 0.00000 -0.04514 -0.04512 0.99446 D44 -0.94302 -0.00012 0.00000 -0.03206 -0.03195 -0.97497 D45 3.08747 -0.00002 0.00000 -0.02770 -0.02775 3.05973 D46 1.04547 -0.00011 0.00000 -0.02426 -0.02437 1.02110 D47 -3.05909 -0.00006 0.00000 -0.03091 -0.03082 -3.08991 D48 0.97141 0.00004 0.00000 -0.02654 -0.02662 0.94479 D49 -1.07060 -0.00006 0.00000 -0.02310 -0.02325 -1.09384 D50 1.17177 -0.00018 0.00000 -0.02709 -0.02714 1.14462 D51 -1.08092 -0.00008 0.00000 -0.02272 -0.02294 -1.10386 D52 -3.12293 -0.00018 0.00000 -0.01929 -0.01956 3.14069 D53 -0.14373 0.00009 0.00000 0.08617 0.08621 -0.05753 D54 1.94188 0.00008 0.00000 0.09291 0.09286 2.03474 D55 -2.31801 0.00003 0.00000 0.08956 0.08969 -2.22832 D56 -2.25416 0.00016 0.00000 0.09525 0.09533 -2.15883 D57 -0.16854 0.00016 0.00000 0.10198 0.10198 -0.06656 D58 1.85476 0.00011 0.00000 0.09864 0.09881 1.95357 D59 2.01399 0.00020 0.00000 0.09341 0.09331 2.10730 D60 -2.18358 0.00019 0.00000 0.10014 0.09996 -2.08362 D61 -0.16028 0.00014 0.00000 0.09679 0.09679 -0.06349 D62 1.68878 0.00074 0.00000 0.07810 0.07802 1.76680 D63 -2.47067 0.00052 0.00000 0.07818 0.07831 -2.39236 D64 -0.38990 0.00014 0.00000 0.07257 0.07255 -0.31735 D65 -1.70562 0.00019 0.00000 -0.06841 -0.06824 -1.77386 D66 2.44279 -0.00019 0.00000 -0.05878 -0.05885 2.38394 D67 0.37324 -0.00032 0.00000 -0.06397 -0.06383 0.30941 D68 -0.06225 0.00009 0.00000 0.03695 0.03698 -0.02527 D69 -1.78582 -0.00006 0.00000 0.00424 0.00434 -1.78147 D70 1.87253 -0.00016 0.00000 0.02631 0.02633 1.89886 D71 1.75215 0.00018 0.00000 0.01123 0.01109 1.76325 D72 0.02859 0.00004 0.00000 -0.02148 -0.02154 0.00705 D73 -2.59625 -0.00006 0.00000 0.00059 0.00044 -2.59581 D74 -1.96498 0.00040 0.00000 0.02812 0.02788 -1.93710 D75 2.59464 0.00025 0.00000 -0.00459 -0.00475 2.58989 D76 -0.03020 0.00015 0.00000 0.01748 0.01723 -0.01297 D77 -2.19298 0.00026 0.00000 0.03284 0.03302 -2.15996 D78 -0.21413 0.00031 0.00000 0.02994 0.02988 -0.18425 D79 2.41966 0.00040 0.00000 0.04624 0.04601 2.46566 D80 2.22354 -0.00004 0.00000 -0.04736 -0.04791 2.17563 D81 0.25789 0.00018 0.00000 -0.05286 -0.05313 0.20475 D82 -2.42909 0.00007 0.00000 -0.03474 -0.03499 -2.46408 Item Value Threshold Converged? Maximum Force 0.003517 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.193144 0.001800 NO RMS Displacement 0.040398 0.001200 NO Predicted change in Energy=-3.017463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.126028 1.368935 0.361424 2 1 0 -1.000993 2.449594 0.312680 3 6 0 -0.799499 0.708553 1.531315 4 1 0 -0.345648 1.253475 2.355258 5 6 0 -0.776664 -0.702686 1.528152 6 1 0 -0.299568 -1.236616 2.346032 7 6 0 -1.092500 -1.363965 0.355099 8 1 0 -0.942756 -2.441024 0.299068 9 6 0 -2.109258 0.771360 -0.623479 10 1 0 -3.112830 1.145030 -0.377745 11 1 0 -1.902088 1.144111 -1.635921 12 6 0 -2.121808 -0.785449 -0.594037 13 1 0 -3.112443 -1.131471 -0.268200 14 1 0 -1.985168 -1.197897 -1.602471 15 6 0 2.581678 -0.013754 0.170384 16 6 0 0.711796 -0.679451 -0.877000 17 6 0 0.722887 0.703988 -0.858733 18 1 0 3.462961 -0.002894 -0.495438 19 1 0 0.381581 -1.318374 -1.684808 20 1 0 0.399286 1.374551 -1.642744 21 1 0 2.891421 -0.033622 1.218861 22 8 0 1.783433 1.136698 -0.067922 23 8 0 1.777168 -1.150200 -0.110461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088960 0.000000 3 C 1.382523 2.134688 0.000000 4 H 2.144225 2.456074 1.087108 0.000000 5 C 2.403108 3.385937 1.411428 2.167129 0.000000 6 H 3.377958 4.267864 2.167344 2.490535 1.087028 7 C 2.733113 3.814892 2.400971 3.377783 1.383147 8 H 3.814874 4.890983 3.385083 4.270102 2.135427 9 C 1.514553 2.218358 2.522409 3.495087 2.928846 10 H 2.131639 2.576515 3.030927 3.890805 3.536124 11 H 2.154577 2.512629 3.381833 4.285321 3.832571 12 C 2.558487 3.541732 2.915075 4.001287 2.513951 13 H 3.254888 4.197579 3.460296 4.497294 2.977684 14 H 3.344193 4.235633 3.854993 4.935673 3.392125 15 C 3.961743 4.350157 3.715672 3.866365 3.687360 16 C 3.017810 3.760307 3.163945 3.911762 2.828571 17 C 2.312883 2.718661 2.833727 3.431245 3.150335 18 H 4.865691 5.156999 4.773096 4.920409 4.749637 19 H 3.698862 4.483197 3.980808 4.844110 3.470406 20 H 2.518592 2.634423 3.457642 4.068612 3.968924 21 H 4.340768 4.705148 3.777743 3.664237 3.741411 22 O 2.950125 3.101868 3.067964 3.227758 3.533396 23 O 3.872630 4.566809 3.576255 4.045215 3.067145 6 7 8 9 10 6 H 0.000000 7 C 2.146805 0.000000 8 H 2.460559 1.088861 0.000000 9 C 4.015588 2.559497 3.539948 0.000000 10 H 4.583191 3.303611 4.245830 1.098713 0.000000 11 H 4.908348 3.303034 4.185414 1.098590 1.746111 12 C 3.488283 1.514930 2.220074 1.557139 2.180747 13 H 3.841553 2.126670 2.596973 2.180222 2.279134 14 H 4.293416 2.157895 2.499567 2.202679 2.874174 15 C 3.811878 3.918772 4.281335 4.821981 5.837007 16 C 3.423628 2.289566 2.687716 3.182369 4.266819 17 C 3.883539 3.007565 3.742454 2.842697 3.890834 18 H 4.873669 4.829923 5.097652 5.627209 6.676272 19 H 4.088804 2.517184 2.636280 3.420188 4.470758 20 H 4.818394 3.703548 4.486682 2.774082 3.740035 21 H 3.591674 4.288068 4.619796 5.389713 6.323718 22 O 3.974756 3.834482 4.512967 3.949070 4.906062 23 O 3.217865 2.915036 3.038408 4.365763 5.408475 11 12 13 14 15 11 H 0.000000 12 C 2.203860 0.000000 13 H 2.917857 1.098754 0.000000 14 H 2.343719 1.098053 1.747982 0.000000 15 C 4.970669 4.827280 5.819335 5.039969 0.000000 16 C 3.276237 2.849669 3.898688 2.840547 2.244242 17 C 2.772765 3.221921 4.292714 3.391735 2.242619 18 H 5.603577 5.640191 6.675422 5.686445 1.104580 19 H 3.358775 2.782219 3.774906 2.371243 3.159778 20 H 2.312893 3.481565 4.527886 3.507809 3.158743 21 H 5.702155 5.383708 6.281959 5.752962 1.093453 22 O 4.005214 4.384330 5.399472 4.691217 1.420396 23 O 4.596501 3.945745 4.892191 4.047658 1.420429 16 17 18 19 20 16 C 0.000000 17 C 1.383603 0.000000 18 H 2.858711 2.853010 0.000000 19 H 1.081582 2.211071 3.555277 0.000000 20 H 2.214260 1.081224 3.549615 2.693311 0.000000 21 H 3.092005 3.092411 1.807325 4.047367 4.047527 22 O 2.258629 1.391897 2.074187 3.256821 2.110095 23 O 1.394347 2.260405 2.075191 2.110572 3.258959 21 22 23 21 H 0.000000 22 O 2.062304 0.000000 23 O 2.062863 2.287302 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125976 1.369639 0.267929 2 1 0 -1.003706 2.449952 0.206232 3 6 0 -0.830247 0.728465 1.456547 4 1 0 -0.402009 1.287735 2.284576 5 6 0 -0.801983 -0.682551 1.475601 6 1 0 -0.346248 -1.201993 2.314717 7 6 0 -1.081923 -1.362876 0.304326 8 1 0 -0.926569 -2.440019 0.269022 9 6 0 -2.078613 0.753046 -0.735149 10 1 0 -3.090158 1.126160 -0.523646 11 1 0 -1.844235 1.111266 -1.746903 12 6 0 -2.086091 -0.803177 -0.682283 13 1 0 -3.084249 -1.148395 -0.379353 14 1 0 -1.919351 -1.230295 -1.680025 15 6 0 2.590871 -0.000124 0.203021 16 6 0 0.753974 -0.689521 -0.886551 17 6 0 0.759299 0.694069 -0.889124 18 1 0 3.490630 0.004355 -0.437690 19 1 0 0.449220 -1.342015 -1.693518 20 1 0 0.455518 1.351289 -1.692133 21 1 0 2.870835 -0.002776 1.260023 22 8 0 1.795348 1.143200 -0.075330 23 8 0 1.798960 -1.144086 -0.083071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546798 0.9984352 0.9267848 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 649.1132457969 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: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.009786 -0.001880 0.003514 Ang= -1.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490561491 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 0.000103029 -0.000115874 -0.000001737 2 1 0.000010363 -0.000001522 -0.000005478 3 6 -0.000044403 0.000058303 0.000016604 4 1 0.000015375 -0.000002233 -0.000009686 5 6 0.000040046 -0.000018049 -0.000042623 6 1 0.000005959 0.000001064 -0.000003548 7 6 -0.000071716 0.000062422 0.000064781 8 1 -0.000035155 -0.000005011 0.000015635 9 6 0.000019245 0.000150414 -0.000010720 10 1 0.000032005 0.000018817 0.000057847 11 1 -0.000080762 0.000064589 0.000003805 12 6 0.000008269 -0.000120669 0.000049572 13 1 -0.000001770 -0.000087547 -0.000111935 14 1 0.000095301 0.000003521 0.000017906 15 6 -0.000073248 -0.000260986 -0.000072212 16 6 0.000112460 0.000020276 -0.000009372 17 6 -0.000048546 -0.000129385 -0.000007897 18 1 0.000046989 -0.000083070 0.000038165 19 1 -0.000027553 -0.000005034 0.000008528 20 1 -0.000021438 -0.000031827 -0.000031987 21 1 -0.000051604 0.000028055 0.000016942 22 8 -0.000093224 0.000235502 0.000054738 23 8 0.000060377 0.000218244 -0.000037326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260986 RMS 0.000074447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215831 RMS 0.000039815 Search for a saddle point. Step number 16 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 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03862 0.00068 0.00244 0.00378 0.00551 Eigenvalues --- 0.01341 0.01451 0.01496 0.01614 0.02316 Eigenvalues --- 0.02426 0.02538 0.02837 0.03191 0.03546 Eigenvalues --- 0.03647 0.04084 0.04360 0.04699 0.05182 Eigenvalues --- 0.05200 0.05474 0.07171 0.07227 0.07512 Eigenvalues --- 0.07538 0.07951 0.08549 0.09213 0.09653 Eigenvalues --- 0.10154 0.10243 0.10673 0.11138 0.11810 Eigenvalues --- 0.11870 0.12674 0.14569 0.18623 0.18988 Eigenvalues --- 0.23830 0.25511 0.25780 0.25885 0.28668 Eigenvalues --- 0.29425 0.29892 0.30415 0.31517 0.31913 Eigenvalues --- 0.31960 0.32767 0.33985 0.35268 0.35269 Eigenvalues --- 0.35973 0.36065 0.37549 0.38793 0.39144 Eigenvalues --- 0.41542 0.41599 0.43867 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.56299 -0.56226 0.17380 -0.17233 -0.15704 D82 R21 D30 D4 D69 1 0.15443 0.12339 -0.11787 0.11727 -0.11232 RFO step: Lambda0=1.386728769D-08 Lambda=-4.57358541D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01985824 RMS(Int)= 0.00023799 Iteration 2 RMS(Cart)= 0.00029570 RMS(Int)= 0.00006537 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05784 0.00000 0.00000 -0.00003 -0.00003 2.05781 R2 2.61259 -0.00003 0.00000 0.00016 0.00018 2.61277 R3 2.86209 -0.00004 0.00000 0.00000 -0.00001 2.86208 R4 4.37071 -0.00005 0.00000 -0.01892 -0.01892 4.35179 R5 2.05434 0.00000 0.00000 -0.00006 -0.00006 2.05427 R6 2.66721 0.00001 0.00000 -0.00006 -0.00002 2.66719 R7 2.05418 0.00000 0.00000 0.00007 0.00007 2.05425 R8 2.61377 -0.00002 0.00000 -0.00072 -0.00070 2.61306 R9 2.05765 0.00000 0.00000 0.00014 0.00014 2.05779 R10 2.86280 -0.00006 0.00000 -0.00066 -0.00067 2.86214 R11 4.32665 -0.00001 0.00000 0.01687 0.01686 4.34351 R12 2.07627 -0.00001 0.00000 0.00001 0.00001 2.07627 R13 2.07603 0.00000 0.00000 -0.00043 -0.00043 2.07560 R14 2.94257 0.00016 0.00000 0.00171 0.00169 2.94425 R15 2.07634 0.00000 0.00000 -0.00008 -0.00008 2.07627 R16 2.07502 -0.00001 0.00000 0.00044 0.00044 2.07546 R17 2.08735 0.00001 0.00000 0.00000 0.00000 2.08736 R18 2.06633 0.00000 0.00000 0.00014 0.00014 2.06647 R19 2.68416 0.00015 0.00000 0.00104 0.00107 2.68522 R20 2.68422 -0.00022 0.00000 -0.00089 -0.00085 2.68337 R21 2.61463 -0.00008 0.00000 -0.00054 -0.00060 2.61403 R22 2.04389 0.00001 0.00000 -0.00026 -0.00026 2.04364 R23 2.63493 -0.00010 0.00000 -0.00257 -0.00258 2.63235 R24 2.04322 0.00001 0.00000 0.00033 0.00033 2.04355 R25 2.63030 0.00002 0.00000 0.00177 0.00175 2.63205 A1 2.07691 -0.00001 0.00000 -0.00006 -0.00005 2.07686 A2 2.02303 -0.00003 0.00000 0.00003 0.00010 2.02314 A3 1.74153 0.00001 0.00000 -0.00424 -0.00421 1.73732 A4 2.11197 0.00004 0.00000 -0.00452 -0.00468 2.10729 A5 1.69137 0.00000 0.00000 0.00628 0.00633 1.69769 A6 1.63330 -0.00001 0.00000 0.00906 0.00902 1.64232 A7 2.09500 0.00000 0.00000 0.00150 0.00153 2.09653 A8 2.07091 -0.00001 0.00000 -0.00187 -0.00194 2.06897 A9 2.08994 0.00001 0.00000 0.00036 0.00039 2.09033 A10 2.09040 0.00000 0.00000 -0.00011 -0.00007 2.09033 A11 2.06717 0.00001 0.00000 0.00149 0.00141 2.06858 A12 2.09844 0.00000 0.00000 -0.00164 -0.00161 2.09684 A13 2.07733 -0.00001 0.00000 -0.00061 -0.00060 2.07673 A14 2.09894 0.00004 0.00000 0.00698 0.00684 2.10578 A15 1.70471 -0.00001 0.00000 -0.00495 -0.00489 1.69981 A16 2.02521 -0.00002 0.00000 -0.00169 -0.00162 2.02359 A17 1.73115 0.00001 0.00000 0.00408 0.00410 1.73524 A18 1.65501 -0.00001 0.00000 -0.00991 -0.00996 1.64505 A19 1.88951 -0.00001 0.00000 -0.00319 -0.00308 1.88642 A20 1.92091 -0.00001 0.00000 0.00115 0.00127 1.92218 A21 1.96862 -0.00002 0.00000 0.00068 0.00031 1.96892 A22 1.83690 -0.00002 0.00000 0.00084 0.00078 1.83768 A23 1.90544 0.00003 0.00000 0.00061 0.00073 1.90618 A24 1.93711 0.00003 0.00000 -0.00017 -0.00007 1.93703 A25 1.96944 -0.00003 0.00000 -0.00020 -0.00058 1.96885 A26 1.88234 0.00000 0.00000 0.00338 0.00350 1.88584 A27 1.92559 -0.00002 0.00000 -0.00311 -0.00299 1.92260 A28 1.90469 0.00004 0.00000 0.00151 0.00163 1.90633 A29 1.93603 0.00003 0.00000 0.00053 0.00063 1.93667 A30 1.84030 -0.00002 0.00000 -0.00209 -0.00214 1.83816 A31 1.93068 0.00000 0.00000 -0.00051 -0.00051 1.93017 A32 1.91695 0.00010 0.00000 0.00152 0.00153 1.91848 A33 1.91832 -0.00005 0.00000 -0.00047 -0.00046 1.91786 A34 1.91217 -0.00006 0.00000 -0.00079 -0.00080 1.91138 A35 1.91292 0.00000 0.00000 -0.00032 -0.00033 1.91259 A36 1.87187 0.00002 0.00000 0.00060 0.00060 1.87247 A37 1.87355 0.00000 0.00000 -0.00407 -0.00420 1.86935 A38 1.55551 0.00001 0.00000 -0.00825 -0.00820 1.54731 A39 1.77761 -0.00005 0.00000 0.00574 0.00581 1.78343 A40 2.21801 0.00000 0.00000 0.00239 0.00234 2.22035 A41 1.90095 0.00001 0.00000 0.00031 0.00032 1.90127 A42 2.03133 0.00001 0.00000 0.00157 0.00158 2.03291 A43 1.86295 0.00002 0.00000 0.00451 0.00439 1.86734 A44 1.53577 0.00003 0.00000 0.00898 0.00904 1.54481 A45 1.79260 -0.00008 0.00000 -0.00750 -0.00743 1.78518 A46 2.22451 -0.00002 0.00000 -0.00334 -0.00339 2.22112 A47 1.90123 0.00002 0.00000 0.00053 0.00053 1.90176 A48 2.03445 0.00001 0.00000 -0.00113 -0.00112 2.03333 A49 1.84598 -0.00010 0.00000 0.00030 0.00023 1.84621 A50 1.84558 0.00006 0.00000 0.00153 0.00148 1.84706 D1 -0.09051 -0.00001 0.00000 -0.00449 -0.00450 -0.09501 D2 -2.98248 0.00000 0.00000 -0.00446 -0.00449 -2.98697 D3 -2.81939 0.00000 0.00000 0.00804 0.00799 -2.81140 D4 0.57183 0.00000 0.00000 0.00807 0.00801 0.57983 D5 1.74624 -0.00001 0.00000 -0.00567 -0.00562 1.74062 D6 -1.14573 0.00000 0.00000 -0.00565 -0.00561 -1.15134 D7 -1.13634 0.00000 0.00000 -0.02847 -0.02850 -1.16484 D8 0.86272 -0.00003 0.00000 -0.02862 -0.02860 0.83412 D9 3.03644 -0.00002 0.00000 -0.02747 -0.02750 3.00894 D10 1.60460 0.00000 0.00000 -0.04061 -0.04062 1.56398 D11 -2.67953 -0.00004 0.00000 -0.04076 -0.04072 -2.72025 D12 -0.50581 -0.00002 0.00000 -0.03961 -0.03962 -0.54543 D13 -2.92861 0.00000 0.00000 -0.02834 -0.02840 -2.95701 D14 -0.92955 -0.00003 0.00000 -0.02850 -0.02850 -0.95805 D15 1.24417 -0.00001 0.00000 -0.02735 -0.02740 1.21676 D16 3.13144 -0.00001 0.00000 -0.01807 -0.01807 3.11337 D17 -0.90594 -0.00002 0.00000 -0.01752 -0.01750 -0.92344 D18 1.13255 -0.00001 0.00000 -0.01714 -0.01711 1.11543 D19 1.01798 0.00000 0.00000 -0.01869 -0.01871 0.99927 D20 -3.01940 -0.00001 0.00000 -0.01815 -0.01814 -3.03754 D21 -0.98092 0.00000 0.00000 -0.01776 -0.01775 -0.99867 D22 -1.10848 -0.00004 0.00000 -0.01666 -0.01662 -1.12510 D23 1.13732 -0.00005 0.00000 -0.01612 -0.01604 1.12128 D24 -3.10737 -0.00004 0.00000 -0.01574 -0.01566 -3.12304 D25 2.88547 -0.00001 0.00000 0.00628 0.00630 2.89177 D26 -0.00844 0.00000 0.00000 0.00770 0.00771 -0.00074 D27 -0.00724 0.00000 0.00000 0.00614 0.00614 -0.00110 D28 -2.90115 0.00001 0.00000 0.00755 0.00755 -2.89360 D29 2.99207 -0.00001 0.00000 -0.00444 -0.00442 2.98765 D30 -0.58929 0.00001 0.00000 0.00703 0.00711 -0.58218 D31 1.15930 -0.00001 0.00000 -0.00606 -0.00610 1.15321 D32 0.09934 0.00000 0.00000 -0.00325 -0.00324 0.09610 D33 2.80117 0.00001 0.00000 0.00823 0.00829 2.80946 D34 -1.73343 0.00000 0.00000 -0.00486 -0.00491 -1.73835 D35 0.59458 -0.00003 0.00000 -0.03900 -0.03901 0.55557 D36 -1.51051 -0.00006 0.00000 -0.04307 -0.04307 -1.55358 D37 2.77108 -0.00003 0.00000 -0.04084 -0.04090 2.73018 D38 -2.97420 -0.00002 0.00000 -0.02768 -0.02765 -3.00185 D39 1.20390 -0.00005 0.00000 -0.03175 -0.03171 1.17218 D40 -0.79770 -0.00001 0.00000 -0.02952 -0.02954 -0.82724 D41 -1.18204 -0.00002 0.00000 -0.02855 -0.02849 -1.21052 D42 2.99606 -0.00005 0.00000 -0.03262 -0.03255 2.96351 D43 0.99446 -0.00002 0.00000 -0.03039 -0.03038 0.96409 D44 -0.97497 -0.00001 0.00000 -0.01893 -0.01891 -0.99388 D45 3.05973 -0.00002 0.00000 -0.01734 -0.01734 3.04238 D46 1.02110 -0.00003 0.00000 -0.01758 -0.01759 1.00351 D47 -3.08991 0.00000 0.00000 -0.01800 -0.01800 -3.10791 D48 0.94479 0.00000 0.00000 -0.01641 -0.01643 0.92836 D49 -1.09384 -0.00001 0.00000 -0.01665 -0.01667 -1.11052 D50 1.14462 0.00002 0.00000 -0.01475 -0.01479 1.12983 D51 -1.10386 0.00002 0.00000 -0.01316 -0.01323 -1.11709 D52 3.14069 0.00001 0.00000 -0.01340 -0.01347 3.12722 D53 -0.05753 0.00003 0.00000 0.05102 0.05101 -0.00652 D54 2.03474 0.00004 0.00000 0.05619 0.05617 2.09091 D55 -2.22832 0.00005 0.00000 0.05486 0.05490 -2.17342 D56 -2.15883 0.00004 0.00000 0.05419 0.05420 -2.10462 D57 -0.06656 0.00004 0.00000 0.05936 0.05936 -0.00720 D58 1.95357 0.00006 0.00000 0.05803 0.05809 2.01166 D59 2.10730 0.00002 0.00000 0.05291 0.05286 2.16016 D60 -2.08362 0.00003 0.00000 0.05808 0.05802 -2.02560 D61 -0.06349 0.00004 0.00000 0.05675 0.05675 -0.00674 D62 1.76680 0.00001 0.00000 0.01234 0.01233 1.77913 D63 -2.39236 0.00004 0.00000 0.01217 0.01217 -2.38020 D64 -0.31735 0.00001 0.00000 0.01169 0.01168 -0.30567 D65 -1.77386 -0.00009 0.00000 -0.00668 -0.00667 -1.78053 D66 2.38394 -0.00005 0.00000 -0.00554 -0.00553 2.37841 D67 0.30941 0.00001 0.00000 -0.00476 -0.00474 0.30466 D68 -0.02527 0.00002 0.00000 0.02214 0.02215 -0.00313 D69 -1.78147 -0.00003 0.00000 0.00786 0.00792 -1.77355 D70 1.89886 -0.00006 0.00000 0.01592 0.01595 1.91480 D71 1.76325 0.00003 0.00000 0.00878 0.00873 1.77197 D72 0.00705 -0.00002 0.00000 -0.00550 -0.00550 0.00155 D73 -2.59581 -0.00005 0.00000 0.00255 0.00253 -2.59328 D74 -1.93710 0.00007 0.00000 0.01734 0.01731 -1.91979 D75 2.58989 0.00003 0.00000 0.00306 0.00309 2.59298 D76 -0.01297 0.00000 0.00000 0.01111 0.01111 -0.00185 D77 -2.15996 0.00001 0.00000 -0.00202 -0.00193 -2.16189 D78 -0.18425 -0.00001 0.00000 -0.00381 -0.00383 -0.18808 D79 2.46566 0.00002 0.00000 0.00407 0.00405 2.46972 D80 2.17563 -0.00003 0.00000 -0.01216 -0.01225 2.16338 D81 0.20475 -0.00002 0.00000 -0.01394 -0.01393 0.19083 D82 -2.46408 -0.00003 0.00000 -0.00603 -0.00600 -2.47008 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.094177 0.001800 NO RMS Displacement 0.019856 0.001200 NO Predicted change in Energy=-2.417658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110950 1.366314 0.359059 2 1 0 -0.976024 2.445616 0.307028 3 6 0 -0.787278 0.706097 1.529948 4 1 0 -0.322250 1.246727 2.350435 5 6 0 -0.783620 -0.705317 1.529457 6 1 0 -0.314899 -1.244087 2.349053 7 6 0 -1.104839 -1.365992 0.357966 8 1 0 -0.965030 -2.444617 0.305028 9 6 0 -2.115329 0.777300 -0.609521 10 1 0 -3.113646 1.139564 -0.327909 11 1 0 -1.939772 1.168607 -1.620687 12 6 0 -2.115462 -0.780729 -0.606427 13 1 0 -3.111728 -1.141839 -0.316215 14 1 0 -1.946773 -1.175677 -1.617265 15 6 0 2.578822 -0.001075 0.172365 16 6 0 0.715603 -0.689807 -0.871593 17 6 0 0.716781 0.693476 -0.869719 18 1 0 3.465852 -0.000317 -0.485874 19 1 0 0.387444 -1.342544 -1.668947 20 1 0 0.388710 1.349564 -1.664290 21 1 0 2.880008 -0.002712 1.223596 22 8 0 1.779771 1.144116 -0.090661 23 8 0 1.779564 -1.143775 -0.095514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088946 0.000000 3 C 1.382618 2.134733 0.000000 4 H 2.145210 2.457695 1.087074 0.000000 5 C 2.401798 3.385222 1.411419 2.167335 0.000000 6 H 3.377569 4.268590 2.167324 2.490825 1.087065 7 C 2.732313 3.814124 2.401653 3.377673 1.382774 8 H 3.814106 4.890245 3.385118 4.268826 2.134783 9 C 1.514549 2.218412 2.519150 3.492396 2.923496 10 H 2.129350 2.584249 3.008573 3.870000 3.504627 11 H 2.155325 2.505124 3.386541 4.288623 3.843395 12 C 2.559492 3.541471 2.922126 4.008642 2.518231 13 H 3.278710 4.221315 3.496606 4.538442 3.002856 14 H 3.326586 4.214145 3.845836 4.924404 3.387628 15 C 3.939419 4.317563 3.697803 3.836302 3.693734 16 C 3.013044 3.752549 3.158258 3.899841 2.830716 17 C 2.302868 2.705608 2.832093 3.428565 3.156560 18 H 4.850640 5.132401 4.759377 4.893820 4.755691 19 H 3.700797 4.484827 3.976157 4.833571 3.465146 20 H 2.518571 2.636271 3.464124 4.078487 3.974534 21 H 4.306902 4.658690 3.747699 3.617364 3.742911 22 O 2.933920 3.073510 3.067242 3.223037 3.551923 23 O 3.855159 4.543020 3.557081 4.014322 3.066381 6 7 8 9 10 6 H 0.000000 7 C 2.145528 0.000000 8 H 2.458044 1.088935 0.000000 9 C 4.010076 2.559457 3.541233 0.000000 10 H 4.547626 3.283830 4.226524 1.098716 0.000000 11 H 4.921396 3.322104 4.208786 1.098362 1.746453 12 C 3.491645 1.514578 2.218731 1.558032 2.182078 13 H 3.864759 2.128936 2.586790 2.182186 2.281434 14 H 4.289449 2.155600 2.503845 2.204105 2.895578 15 C 3.828403 3.932785 4.306667 4.822060 5.827136 16 C 3.426619 2.298488 2.699689 3.199259 4.278473 17 C 3.896024 3.011132 3.749153 2.845272 3.894190 18 H 4.886497 4.844414 5.121801 5.636449 6.679377 19 H 4.080110 2.517108 2.634450 3.446736 4.496317 20 H 4.830012 3.700602 4.484043 2.776731 3.754532 21 H 3.607644 4.299634 4.646610 5.377930 6.295701 22 O 4.005416 3.850049 4.535362 3.946589 4.899167 23 O 3.220674 2.928276 3.063564 4.373205 5.404734 11 12 13 14 15 11 H 0.000000 12 C 2.204427 0.000000 13 H 2.900567 1.098713 0.000000 14 H 2.344297 1.098287 1.746710 0.000000 15 C 5.000088 4.821895 5.824295 5.006343 0.000000 16 C 3.326538 2.844909 3.893743 2.807194 2.244056 17 C 2.801245 3.203779 4.281615 3.338724 2.244000 18 H 5.645790 5.636900 6.678055 5.653143 1.104582 19 H 3.424053 2.776531 3.756909 2.340744 3.161029 20 H 2.335910 3.453708 4.503051 3.439990 3.161348 21 H 5.717710 5.376710 6.290432 5.722251 1.093527 22 O 4.022011 4.375372 5.404001 4.647481 1.420960 23 O 4.637534 3.945131 4.896269 4.025212 1.419977 16 17 18 19 20 16 C 0.000000 17 C 1.383285 0.000000 18 H 2.861477 2.861132 0.000000 19 H 1.081446 2.211923 3.560594 0.000000 20 H 2.212299 1.081400 3.560849 2.692112 0.000000 21 H 3.089752 3.089692 1.807071 4.046582 4.046617 22 O 2.259554 1.392823 2.075762 3.257765 2.110348 23 O 1.392982 2.259290 2.074474 2.110260 3.257649 21 22 23 21 H 0.000000 22 O 2.062282 0.000000 23 O 2.062293 2.287896 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106135 1.366710 0.284149 2 1 0 -0.970045 2.445924 0.233347 3 6 0 -0.815806 0.709449 1.465398 4 1 0 -0.374486 1.252223 2.297482 5 6 0 -0.811791 -0.701960 1.468462 6 1 0 -0.366489 -1.238584 2.302399 7 6 0 -1.099326 -1.365589 0.289910 8 1 0 -0.957801 -2.444295 0.243615 9 6 0 -2.082353 0.775022 -0.711222 10 1 0 -3.088380 1.137657 -0.459065 11 1 0 -1.878142 1.163919 -1.717927 12 6 0 -2.082193 -0.782994 -0.704324 13 1 0 -3.086238 -1.143710 -0.441745 14 1 0 -1.884664 -1.180351 -1.708976 15 6 0 2.587794 0.000031 0.206042 16 6 0 0.755257 -0.691829 -0.888912 17 6 0 0.756042 0.691455 -0.890386 18 1 0 3.493225 -0.000536 -0.426647 19 1 0 0.450118 -1.346609 -1.693697 20 1 0 0.450592 1.345502 -1.695587 21 1 0 2.858895 0.001049 1.265431 22 8 0 1.796284 1.144326 -0.082451 23 8 0 1.796776 -1.143570 -0.081715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535018 0.9992802 0.9276601 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 649.1881246751 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005397 -0.000192 0.001673 Ang= -0.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585368 A.U. after 11 cycles NFock= 11 Conv=0.83D-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 -0.000036085 0.000138335 -0.000058189 2 1 0.000029571 -0.000001891 0.000000381 3 6 0.000009242 -0.000047560 0.000017619 4 1 -0.000002975 -0.000000855 0.000001923 5 6 0.000022562 0.000025600 0.000016001 6 1 -0.000013896 -0.000001904 0.000007380 7 6 -0.000017749 -0.000127021 -0.000009471 8 1 -0.000008617 -0.000003096 0.000003816 9 6 -0.000018317 -0.000158302 -0.000014071 10 1 -0.000020890 -0.000063403 0.000042283 11 1 -0.000007651 -0.000050542 -0.000015734 12 6 0.000011026 0.000175225 -0.000042256 13 1 -0.000021583 0.000069175 0.000027375 14 1 -0.000002458 0.000034303 -0.000022941 15 6 0.000028562 0.000270584 0.000112366 16 6 -0.000030514 -0.000048909 0.000016065 17 6 -0.000047027 0.000180983 0.000023018 18 1 -0.000032510 0.000087749 -0.000004559 19 1 0.000030998 -0.000011403 0.000007831 20 1 0.000023171 0.000016843 0.000019711 21 1 0.000022347 -0.000034314 0.000006186 22 8 0.000111954 -0.000230520 -0.000123871 23 8 -0.000029159 -0.000219076 -0.000010865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270584 RMS 0.000075111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219353 RMS 0.000039346 Search for a saddle point. Step number 17 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 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03852 0.00063 0.00174 0.00377 0.00551 Eigenvalues --- 0.01340 0.01448 0.01497 0.01614 0.02318 Eigenvalues --- 0.02423 0.02536 0.02829 0.03178 0.03489 Eigenvalues --- 0.03645 0.04083 0.04359 0.04699 0.05171 Eigenvalues --- 0.05202 0.05466 0.07010 0.07218 0.07506 Eigenvalues --- 0.07515 0.07954 0.08548 0.09194 0.09616 Eigenvalues --- 0.10219 0.10258 0.10670 0.11165 0.11809 Eigenvalues --- 0.11869 0.12685 0.14572 0.18635 0.18957 Eigenvalues --- 0.23926 0.25487 0.25814 0.25892 0.28664 Eigenvalues --- 0.29482 0.29894 0.30414 0.31517 0.31915 Eigenvalues --- 0.31937 0.32777 0.33990 0.35268 0.35269 Eigenvalues --- 0.35973 0.36065 0.37574 0.38793 0.39151 Eigenvalues --- 0.41546 0.41609 0.43869 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.56394 -0.56050 0.17519 -0.17217 -0.15361 D82 R21 D30 D4 D12 1 0.15064 0.12305 -0.11913 0.11631 -0.11222 RFO step: Lambda0=1.118812369D-08 Lambda=-2.28381820D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00256357 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 0.00000 0.00000 -0.00003 -0.00003 2.05778 R2 2.61277 0.00005 0.00000 0.00028 0.00028 2.61305 R3 2.86208 0.00005 0.00000 0.00011 0.00011 2.86219 R4 4.35179 0.00001 0.00000 -0.00302 -0.00302 4.34877 R5 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R6 2.66719 0.00000 0.00000 0.00009 0.00009 2.66728 R7 2.05425 0.00000 0.00000 0.00002 0.00002 2.05428 R8 2.61306 0.00003 0.00000 -0.00004 -0.00004 2.61302 R9 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R10 2.86214 0.00007 0.00000 0.00007 0.00007 2.86221 R11 4.34351 0.00004 0.00000 0.00463 0.00463 4.34814 R12 2.07627 0.00001 0.00000 0.00002 0.00002 2.07629 R13 2.07560 -0.00001 0.00000 -0.00008 -0.00008 2.07552 R14 2.94425 -0.00019 0.00000 -0.00061 -0.00061 2.94365 R15 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R16 2.07546 0.00001 0.00000 0.00006 0.00006 2.07552 R17 2.08736 -0.00002 0.00000 -0.00010 -0.00010 2.08726 R18 2.06647 0.00001 0.00000 0.00008 0.00008 2.06655 R19 2.68522 -0.00015 0.00000 -0.00093 -0.00093 2.68430 R20 2.68337 0.00022 0.00000 0.00110 0.00110 2.68447 R21 2.61403 0.00011 0.00000 0.00018 0.00018 2.61421 R22 2.04364 -0.00001 0.00000 -0.00008 -0.00008 2.04355 R23 2.63235 0.00009 0.00000 -0.00018 -0.00018 2.63218 R24 2.04355 -0.00001 0.00000 0.00001 0.00001 2.04356 R25 2.63205 -0.00005 0.00000 0.00003 0.00003 2.63208 A1 2.07686 0.00001 0.00000 0.00006 0.00006 2.07693 A2 2.02314 0.00004 0.00000 0.00057 0.00057 2.02370 A3 1.73732 -0.00001 0.00000 -0.00096 -0.00096 1.73635 A4 2.10729 -0.00005 0.00000 -0.00116 -0.00116 2.10612 A5 1.69769 -0.00001 0.00000 0.00073 0.00073 1.69843 A6 1.64232 0.00002 0.00000 0.00148 0.00148 1.64380 A7 2.09653 0.00000 0.00000 0.00012 0.00012 2.09666 A8 2.06897 0.00001 0.00000 -0.00001 -0.00001 2.06896 A9 2.09033 -0.00001 0.00000 -0.00013 -0.00013 2.09021 A10 2.09033 0.00000 0.00000 -0.00008 -0.00008 2.09024 A11 2.06858 0.00000 0.00000 0.00035 0.00035 2.06893 A12 2.09684 0.00000 0.00000 -0.00013 -0.00013 2.09670 A13 2.07673 0.00001 0.00000 0.00029 0.00029 2.07703 A14 2.10578 -0.00005 0.00000 0.00026 0.00026 2.10604 A15 1.69981 -0.00001 0.00000 -0.00123 -0.00123 1.69858 A16 2.02359 0.00003 0.00000 0.00008 0.00008 2.02366 A17 1.73524 0.00001 0.00000 0.00084 0.00085 1.73609 A18 1.64505 0.00001 0.00000 -0.00109 -0.00109 1.64396 A19 1.88642 0.00000 0.00000 -0.00045 -0.00044 1.88598 A20 1.92218 0.00002 0.00000 0.00056 0.00056 1.92275 A21 1.96892 0.00004 0.00000 0.00023 0.00022 1.96914 A22 1.83768 0.00003 0.00000 0.00056 0.00056 1.83824 A23 1.90618 -0.00004 0.00000 -0.00056 -0.00056 1.90562 A24 1.93703 -0.00005 0.00000 -0.00034 -0.00034 1.93669 A25 1.96885 0.00004 0.00000 0.00036 0.00036 1.96921 A26 1.88584 0.00000 0.00000 0.00010 0.00010 1.88594 A27 1.92260 0.00002 0.00000 0.00012 0.00013 1.92273 A28 1.90633 -0.00005 0.00000 -0.00068 -0.00068 1.90564 A29 1.93667 -0.00004 0.00000 -0.00001 -0.00001 1.93666 A30 1.83816 0.00003 0.00000 0.00008 0.00008 1.83823 A31 1.93017 0.00000 0.00000 -0.00011 -0.00011 1.93006 A32 1.91848 -0.00010 0.00000 -0.00062 -0.00062 1.91786 A33 1.91786 0.00006 0.00000 0.00014 0.00014 1.91801 A34 1.91138 0.00006 0.00000 0.00090 0.00090 1.91228 A35 1.91259 -0.00001 0.00000 -0.00040 -0.00040 1.91219 A36 1.87247 0.00000 0.00000 0.00009 0.00009 1.87256 A37 1.86935 -0.00001 0.00000 -0.00093 -0.00093 1.86841 A38 1.54731 0.00000 0.00000 -0.00132 -0.00132 1.54600 A39 1.78343 0.00004 0.00000 0.00119 0.00119 1.78462 A40 2.22035 -0.00001 0.00000 0.00061 0.00061 2.22096 A41 1.90127 0.00000 0.00000 0.00033 0.00033 1.90160 A42 2.03291 0.00000 0.00000 -0.00028 -0.00028 2.03264 A43 1.86734 0.00000 0.00000 0.00102 0.00101 1.86836 A44 1.54481 -0.00001 0.00000 0.00135 0.00135 1.54616 A45 1.78518 0.00004 0.00000 -0.00039 -0.00039 1.78479 A46 2.22112 0.00002 0.00000 -0.00027 -0.00028 2.22085 A47 1.90176 -0.00003 0.00000 -0.00027 -0.00027 1.90149 A48 2.03333 0.00000 0.00000 -0.00061 -0.00061 2.03272 A49 1.84621 0.00011 0.00000 0.00101 0.00101 1.84723 A50 1.84706 -0.00007 0.00000 0.00003 0.00003 1.84709 D1 -0.09501 0.00001 0.00000 -0.00023 -0.00023 -0.09524 D2 -2.98697 0.00000 0.00000 -0.00014 -0.00014 -2.98711 D3 -2.81140 0.00000 0.00000 0.00105 0.00105 -2.81035 D4 0.57983 -0.00001 0.00000 0.00114 0.00114 0.58097 D5 1.74062 -0.00001 0.00000 -0.00090 -0.00090 1.73972 D6 -1.15134 -0.00002 0.00000 -0.00081 -0.00081 -1.15215 D7 -1.16484 -0.00003 0.00000 -0.00423 -0.00423 -1.16907 D8 0.83412 0.00002 0.00000 -0.00352 -0.00352 0.83060 D9 3.00894 0.00000 0.00000 -0.00337 -0.00337 3.00557 D10 1.56398 -0.00003 0.00000 -0.00557 -0.00557 1.55841 D11 -2.72025 0.00002 0.00000 -0.00486 -0.00486 -2.72510 D12 -0.54543 0.00000 0.00000 -0.00471 -0.00471 -0.55013 D13 -2.95701 -0.00004 0.00000 -0.00401 -0.00401 -2.96102 D14 -0.95805 0.00001 0.00000 -0.00330 -0.00330 -0.96135 D15 1.21676 -0.00001 0.00000 -0.00315 -0.00315 1.21362 D16 3.11337 -0.00001 0.00000 -0.00251 -0.00251 3.11085 D17 -0.92344 0.00000 0.00000 -0.00209 -0.00209 -0.92553 D18 1.11543 0.00001 0.00000 -0.00243 -0.00243 1.11300 D19 0.99927 -0.00001 0.00000 -0.00254 -0.00254 0.99673 D20 -3.03754 0.00000 0.00000 -0.00212 -0.00212 -3.03965 D21 -0.99867 0.00000 0.00000 -0.00246 -0.00246 -1.00113 D22 -1.12510 0.00004 0.00000 -0.00176 -0.00176 -1.12686 D23 1.12128 0.00005 0.00000 -0.00134 -0.00134 1.11995 D24 -3.12304 0.00005 0.00000 -0.00168 -0.00168 -3.12471 D25 2.89177 0.00002 0.00000 0.00109 0.00109 2.89286 D26 -0.00074 0.00000 0.00000 0.00053 0.00053 -0.00020 D27 -0.00110 0.00001 0.00000 0.00115 0.00115 0.00005 D28 -2.89360 -0.00001 0.00000 0.00059 0.00059 -2.89302 D29 2.98765 0.00001 0.00000 -0.00037 -0.00037 2.98728 D30 -0.58218 0.00001 0.00000 0.00130 0.00130 -0.58088 D31 1.15321 0.00001 0.00000 -0.00070 -0.00070 1.15251 D32 0.09610 0.00000 0.00000 -0.00094 -0.00094 0.09516 D33 2.80946 0.00000 0.00000 0.00073 0.00073 2.81019 D34 -1.73835 0.00000 0.00000 -0.00127 -0.00127 -1.73961 D35 0.55557 -0.00001 0.00000 -0.00482 -0.00482 0.55074 D36 -1.55358 0.00003 0.00000 -0.00426 -0.00426 -1.55785 D37 2.73018 -0.00001 0.00000 -0.00447 -0.00447 2.72570 D38 -3.00185 -0.00001 0.00000 -0.00315 -0.00315 -3.00500 D39 1.17218 0.00002 0.00000 -0.00259 -0.00259 1.16959 D40 -0.82724 -0.00002 0.00000 -0.00280 -0.00280 -0.83004 D41 -1.21052 0.00001 0.00000 -0.00275 -0.00275 -1.21327 D42 2.96351 0.00005 0.00000 -0.00219 -0.00219 2.96132 D43 0.96409 0.00000 0.00000 -0.00240 -0.00240 0.96169 D44 -0.99388 -0.00001 0.00000 -0.00238 -0.00237 -0.99626 D45 3.04238 0.00000 0.00000 -0.00233 -0.00233 3.04005 D46 1.00351 0.00000 0.00000 -0.00184 -0.00184 1.00167 D47 -3.10791 -0.00002 0.00000 -0.00256 -0.00256 -3.11046 D48 0.92836 0.00000 0.00000 -0.00251 -0.00251 0.92585 D49 -1.11052 0.00000 0.00000 -0.00202 -0.00202 -1.11254 D50 1.12983 -0.00006 0.00000 -0.00253 -0.00253 1.12730 D51 -1.11709 -0.00004 0.00000 -0.00249 -0.00249 -1.11958 D52 3.12722 -0.00004 0.00000 -0.00200 -0.00200 3.12522 D53 -0.00652 0.00001 0.00000 0.00608 0.00608 -0.00044 D54 2.09091 0.00000 0.00000 0.00597 0.00597 2.09688 D55 -2.17342 -0.00002 0.00000 0.00565 0.00565 -2.16777 D56 -2.10462 0.00001 0.00000 0.00688 0.00688 -2.09775 D57 -0.00720 0.00000 0.00000 0.00677 0.00677 -0.00043 D58 2.01166 -0.00002 0.00000 0.00645 0.00645 2.01811 D59 2.16016 0.00003 0.00000 0.00673 0.00673 2.16689 D60 -2.02560 0.00002 0.00000 0.00661 0.00661 -2.01898 D61 -0.00674 0.00000 0.00000 0.00630 0.00630 -0.00044 D62 1.77913 0.00003 0.00000 0.00357 0.00357 1.78270 D63 -2.38020 0.00000 0.00000 0.00362 0.00362 -2.37658 D64 -0.30567 0.00002 0.00000 0.00369 0.00369 -0.30198 D65 -1.78053 0.00005 0.00000 -0.00221 -0.00221 -1.78274 D66 2.37841 0.00002 0.00000 -0.00191 -0.00191 2.37650 D67 0.30466 -0.00004 0.00000 -0.00282 -0.00282 0.30185 D68 -0.00313 0.00001 0.00000 0.00283 0.00283 -0.00030 D69 -1.77355 0.00001 0.00000 0.00029 0.00030 -1.77326 D70 1.91480 0.00004 0.00000 0.00275 0.00275 1.91755 D71 1.77197 -0.00001 0.00000 0.00057 0.00057 1.77254 D72 0.00155 0.00000 0.00000 -0.00197 -0.00197 -0.00042 D73 -2.59328 0.00003 0.00000 0.00048 0.00048 -2.59280 D74 -1.91979 -0.00003 0.00000 0.00176 0.00175 -1.91803 D75 2.59298 -0.00002 0.00000 -0.00078 -0.00078 2.59219 D76 -0.00185 0.00001 0.00000 0.00167 0.00167 -0.00019 D77 -2.16189 0.00003 0.00000 0.00114 0.00114 -2.16075 D78 -0.18808 0.00003 0.00000 0.00077 0.00077 -0.18730 D79 2.46972 0.00001 0.00000 0.00211 0.00210 2.47182 D80 2.16338 0.00000 0.00000 -0.00235 -0.00235 2.16103 D81 0.19083 -0.00001 0.00000 -0.00321 -0.00321 0.18762 D82 -2.47008 0.00001 0.00000 -0.00116 -0.00116 -2.47124 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012725 0.001800 NO RMS Displacement 0.002564 0.001200 NO Predicted change in Energy=-1.136197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108754 1.365989 0.358261 2 1 0 -0.972048 2.445027 0.305790 3 6 0 -0.785567 0.705482 1.529299 4 1 0 -0.319000 1.245394 2.349389 5 6 0 -0.784479 -0.705982 1.529233 6 1 0 -0.317131 -1.245285 2.349280 7 6 0 -1.106887 -1.366835 0.358196 8 1 0 -0.968725 -2.445676 0.305519 9 6 0 -2.116108 0.777799 -0.607813 10 1 0 -3.113625 1.138349 -0.321175 11 1 0 -1.944984 1.170709 -1.619072 12 6 0 -2.115273 -0.779911 -0.607587 13 1 0 -3.112271 -1.141472 -0.320416 14 1 0 -1.944171 -1.172894 -1.618819 15 6 0 2.578745 0.001250 0.173176 16 6 0 0.716748 -0.691110 -0.871466 17 6 0 0.716137 0.692270 -0.871260 18 1 0 3.467267 0.001961 -0.482956 19 1 0 0.388836 -1.345728 -1.667318 20 1 0 0.387951 1.346741 -1.667126 21 1 0 2.877600 0.001108 1.225116 22 8 0 1.779771 1.144876 -0.094200 23 8 0 1.780926 -1.143170 -0.094738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088928 0.000000 3 C 1.382768 2.134892 0.000000 4 H 2.145424 2.458025 1.087077 0.000000 5 C 2.401956 3.385388 1.411464 2.167301 0.000000 6 H 3.377806 4.268861 2.167325 2.490680 1.087078 7 C 2.732825 3.814606 2.401922 3.377774 1.382752 8 H 3.814600 4.890703 3.385406 4.268904 2.134937 9 C 1.514606 2.218827 2.518495 3.491889 2.922638 10 H 2.129075 2.585893 3.005242 3.866949 3.500070 11 H 2.155751 2.505111 3.387170 4.289298 3.844551 12 C 2.559459 3.541390 2.922463 4.009010 2.518428 13 H 3.280555 4.223228 3.499462 4.541734 3.004908 14 H 3.324560 4.211709 3.844647 4.923005 3.387201 15 C 3.936295 4.312512 3.695078 3.831543 3.694636 16 C 3.012697 3.751442 3.157703 3.898298 2.831476 17 C 2.301271 2.703252 2.831602 3.427832 3.157423 18 H 4.848524 5.128178 4.757174 4.889184 4.756830 19 H 3.701237 4.484973 3.975556 4.832068 3.464662 20 H 2.518470 2.635948 3.464893 4.079515 3.975547 21 H 4.301785 4.651632 3.742654 3.609776 3.742096 22 O 2.932096 3.069673 3.067535 3.222743 3.554798 23 O 3.853743 4.540313 3.555544 4.011070 3.067526 6 7 8 9 10 6 H 0.000000 7 C 2.145439 0.000000 8 H 2.458143 1.088926 0.000000 9 C 4.009188 2.559522 3.541391 0.000000 10 H 4.542403 3.280928 4.223574 1.098725 0.000000 11 H 4.922880 3.324323 4.211339 1.098320 1.746799 12 C 3.491840 1.514614 2.218807 1.557711 2.181390 13 H 3.866634 2.129053 2.586026 2.181407 2.279821 14 H 4.289325 2.155747 2.504905 2.203838 2.897127 15 C 3.830845 3.935705 4.311554 4.822304 5.825843 16 C 3.427713 2.300938 2.702705 3.201918 4.280362 17 C 3.897902 3.012456 3.751036 2.845757 3.894696 18 H 4.888645 4.848095 5.127441 5.638404 6.680247 19 H 4.079404 2.518003 2.635326 3.450604 4.499997 20 H 4.831900 3.701346 4.484900 2.777796 3.757133 21 H 3.608815 4.301041 4.650443 5.375872 6.291193 22 O 4.010046 3.853070 4.539391 3.946697 4.898662 23 O 3.222653 2.931661 3.068763 4.374957 5.404927 11 12 13 14 15 11 H 0.000000 12 C 2.203865 0.000000 13 H 2.897455 1.098725 0.000000 14 H 2.343604 1.098318 1.746795 0.000000 15 C 5.004389 4.822199 5.825556 5.004661 0.000000 16 C 3.333182 2.845674 3.894594 2.805556 2.244476 17 C 2.805297 3.202143 4.280507 3.333905 2.244474 18 H 5.652362 5.638405 6.680133 5.652799 1.104528 19 H 3.432419 2.777362 3.756809 2.339904 3.161877 20 H 2.340060 3.451290 4.500709 3.433612 3.161746 21 H 5.719675 5.375646 6.290684 5.719766 1.093569 22 O 4.024885 4.374899 5.404686 4.643734 1.420468 23 O 4.643278 3.946560 4.898398 4.024929 1.420560 16 17 18 19 20 16 C 0.000000 17 C 1.383380 0.000000 18 H 2.862978 2.862870 0.000000 19 H 1.081403 2.212299 3.563105 0.000000 20 H 2.212244 1.081407 3.562707 2.692470 0.000000 21 H 3.089353 3.089404 1.806992 4.046491 4.046498 22 O 2.259426 1.392836 2.074856 3.257685 2.109978 23 O 1.392889 2.259558 2.075039 2.109964 3.257674 21 22 23 21 H 0.000000 22 O 2.062530 0.000000 23 O 2.062543 2.288047 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103212 1.366466 0.286582 2 1 0 -0.964607 2.445432 0.237738 3 6 0 -0.813930 0.706170 1.466570 4 1 0 -0.370784 1.246130 2.299517 5 6 0 -0.813435 -0.705294 1.466934 6 1 0 -0.369961 -1.244550 2.300164 7 6 0 -1.102495 -1.366358 0.287339 8 1 0 -0.963336 -2.445271 0.238941 9 6 0 -2.082770 0.778408 -0.707745 10 1 0 -3.087925 1.139454 -0.449858 11 1 0 -1.882625 1.170951 -1.713806 12 6 0 -2.082597 -0.779302 -0.707056 13 1 0 -3.087553 -1.140367 -0.448418 14 1 0 -1.882807 -1.172653 -1.712870 15 6 0 2.587497 0.000151 0.207430 16 6 0 0.755850 -0.691747 -0.889848 17 6 0 0.755816 0.691632 -0.890050 18 1 0 3.494423 0.000303 -0.423020 19 1 0 0.450561 -1.346464 -1.694569 20 1 0 0.450804 1.346006 -1.695161 21 1 0 2.856141 0.000195 1.267488 22 8 0 1.796979 1.144028 -0.083013 23 8 0 1.797186 -1.144018 -0.082873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534036 0.9990839 0.9274569 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 649.1489243312 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: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000970 -0.000008 0.000305 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586519 A.U. after 9 cycles NFock= 9 Conv=0.23D-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 -0.000002213 0.000000297 0.000017151 2 1 0.000000243 -0.000000438 -0.000002958 3 6 0.000014017 -0.000006415 -0.000015521 4 1 -0.000003335 0.000000571 0.000000815 5 6 -0.000007847 0.000008175 0.000003792 6 1 -0.000000589 0.000001352 -0.000000817 7 6 -0.000007288 -0.000001562 -0.000002443 8 1 0.000000081 0.000000146 0.000006627 9 6 -0.000005778 -0.000024033 -0.000000125 10 1 -0.000000870 -0.000002866 -0.000002612 11 1 0.000001375 -0.000002347 -0.000002295 12 6 -0.000009824 0.000017075 -0.000009381 13 1 -0.000001088 0.000004975 -0.000001335 14 1 0.000000484 0.000002589 -0.000003224 15 6 -0.000001647 -0.000025043 -0.000005084 16 6 0.000008979 -0.000018100 0.000009118 17 6 0.000007113 -0.000019902 -0.000009616 18 1 0.000004086 -0.000015378 0.000002834 19 1 0.000004880 0.000003904 -0.000002483 20 1 -0.000007849 0.000006414 0.000011007 21 1 -0.000005842 0.000004220 0.000000664 22 8 0.000002496 0.000040481 0.000013407 23 8 0.000010418 0.000025885 -0.000007520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040481 RMS 0.000010172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023097 RMS 0.000005364 Search for a saddle point. Step number 18 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 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03842 0.00048 0.00226 0.00380 0.00537 Eigenvalues --- 0.01340 0.01448 0.01497 0.01615 0.02318 Eigenvalues --- 0.02414 0.02532 0.02806 0.03166 0.03480 Eigenvalues --- 0.03643 0.04083 0.04358 0.04701 0.05145 Eigenvalues --- 0.05202 0.05461 0.06745 0.07217 0.07480 Eigenvalues --- 0.07512 0.07957 0.08548 0.09150 0.09596 Eigenvalues --- 0.10265 0.10293 0.10669 0.11188 0.11810 Eigenvalues --- 0.11869 0.12690 0.14572 0.18638 0.18934 Eigenvalues --- 0.23976 0.25477 0.25834 0.25893 0.28662 Eigenvalues --- 0.29509 0.29895 0.30414 0.31517 0.31912 Eigenvalues --- 0.31917 0.32788 0.33996 0.35268 0.35269 Eigenvalues --- 0.35973 0.36065 0.37614 0.38793 0.39162 Eigenvalues --- 0.41548 0.41609 0.43869 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.56388 -0.56052 0.17478 -0.17278 -0.15270 D82 R21 D30 D4 D35 1 0.15080 0.12281 -0.11924 0.11593 0.11309 RFO step: Lambda0=2.227647029D-09 Lambda=-5.51398722D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048525 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61305 -0.00001 0.00000 0.00001 0.00001 2.61306 R3 2.86219 0.00001 0.00000 0.00005 0.00005 2.86224 R4 4.34877 0.00000 0.00000 -0.00050 -0.00050 4.34827 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66728 -0.00001 0.00000 -0.00006 -0.00006 2.66722 R7 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R8 2.61302 0.00000 0.00000 0.00004 0.00004 2.61307 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R10 2.86221 0.00001 0.00000 0.00003 0.00003 2.86223 R11 4.34814 0.00001 0.00000 0.00028 0.00028 4.34842 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R14 2.94365 -0.00002 0.00000 -0.00009 -0.00009 2.94356 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R17 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R18 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R19 2.68430 0.00002 0.00000 0.00015 0.00015 2.68444 R20 2.68447 -0.00002 0.00000 -0.00011 -0.00011 2.68436 R21 2.61421 0.00000 0.00000 0.00004 0.00004 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R23 2.63218 -0.00001 0.00000 -0.00010 -0.00010 2.63208 R24 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R25 2.63208 0.00002 0.00000 0.00009 0.00009 2.63216 A1 2.07693 0.00000 0.00000 0.00003 0.00003 2.07696 A2 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02369 A3 1.73635 0.00000 0.00000 -0.00013 -0.00013 1.73623 A4 2.10612 0.00000 0.00000 -0.00011 -0.00011 2.10601 A5 1.69843 0.00000 0.00000 0.00014 0.00014 1.69857 A6 1.64380 0.00000 0.00000 0.00020 0.00020 1.64400 A7 2.09666 0.00000 0.00000 0.00004 0.00004 2.09670 A8 2.06896 0.00000 0.00000 -0.00004 -0.00004 2.06892 A9 2.09021 0.00000 0.00000 0.00004 0.00004 2.09025 A10 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09024 A11 2.06893 0.00000 0.00000 0.00002 0.00002 2.06894 A12 2.09670 0.00000 0.00000 -0.00004 -0.00004 2.09666 A13 2.07703 0.00000 0.00000 -0.00009 -0.00009 2.07694 A14 2.10604 0.00000 0.00000 0.00010 0.00010 2.10614 A15 1.69858 0.00000 0.00000 -0.00014 -0.00014 1.69845 A16 2.02366 0.00000 0.00000 0.00001 0.00001 2.02367 A17 1.73609 0.00000 0.00000 0.00020 0.00020 1.73629 A18 1.64396 0.00001 0.00000 -0.00011 -0.00011 1.64385 A19 1.88598 0.00000 0.00000 -0.00004 -0.00004 1.88594 A20 1.92275 0.00000 0.00000 0.00001 0.00001 1.92275 A21 1.96914 0.00000 0.00000 0.00004 0.00004 1.96918 A22 1.83824 0.00000 0.00000 0.00002 0.00002 1.83826 A23 1.90562 0.00000 0.00000 0.00001 0.00001 1.90563 A24 1.93669 0.00000 0.00000 -0.00004 -0.00004 1.93666 A25 1.96921 0.00000 0.00000 -0.00005 -0.00005 1.96916 A26 1.88594 0.00000 0.00000 0.00007 0.00007 1.88601 A27 1.92273 0.00000 0.00000 -0.00001 -0.00001 1.92272 A28 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90563 A29 1.93666 0.00000 0.00000 0.00002 0.00002 1.93668 A30 1.83823 0.00000 0.00000 0.00000 0.00000 1.83823 A31 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93004 A32 1.91786 0.00002 0.00000 0.00012 0.00012 1.91798 A33 1.91801 -0.00001 0.00000 -0.00009 -0.00009 1.91791 A34 1.91228 -0.00001 0.00000 -0.00010 -0.00010 1.91218 A35 1.91219 0.00000 0.00000 0.00004 0.00004 1.91222 A36 1.87256 0.00001 0.00000 0.00006 0.00006 1.87262 A37 1.86841 -0.00001 0.00000 -0.00004 -0.00004 1.86838 A38 1.54600 0.00000 0.00000 -0.00003 -0.00003 1.54597 A39 1.78462 0.00001 0.00000 0.00029 0.00029 1.78492 A40 2.22096 0.00000 0.00000 -0.00006 -0.00006 2.22090 A41 1.90160 0.00000 0.00000 -0.00007 -0.00007 1.90153 A42 2.03264 0.00000 0.00000 0.00003 0.00003 2.03266 A43 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A44 1.54616 -0.00001 0.00000 -0.00003 -0.00003 1.54613 A45 1.78479 0.00000 0.00000 -0.00003 -0.00003 1.78475 A46 2.22085 0.00000 0.00000 0.00002 0.00002 2.22087 A47 1.90149 0.00000 0.00000 0.00010 0.00010 1.90159 A48 2.03272 0.00000 0.00000 -0.00011 -0.00011 2.03262 A49 1.84723 -0.00002 0.00000 -0.00004 -0.00004 1.84719 A50 1.84709 0.00001 0.00000 0.00016 0.00016 1.84726 D1 -0.09524 0.00000 0.00000 0.00001 0.00001 -0.09523 D2 -2.98711 0.00000 0.00000 -0.00021 -0.00021 -2.98731 D3 -2.81035 0.00000 0.00000 0.00026 0.00026 -2.81009 D4 0.58097 0.00000 0.00000 0.00004 0.00004 0.58101 D5 1.73972 0.00000 0.00000 -0.00004 -0.00004 1.73968 D6 -1.15215 -0.00001 0.00000 -0.00026 -0.00026 -1.15241 D7 -1.16907 0.00000 0.00000 -0.00056 -0.00056 -1.16962 D8 0.83060 0.00000 0.00000 -0.00055 -0.00055 0.83005 D9 3.00557 0.00000 0.00000 -0.00056 -0.00056 3.00501 D10 1.55841 0.00000 0.00000 -0.00078 -0.00078 1.55763 D11 -2.72510 0.00000 0.00000 -0.00078 -0.00078 -2.72588 D12 -0.55013 0.00000 0.00000 -0.00079 -0.00079 -0.55092 D13 -2.96102 0.00000 0.00000 -0.00052 -0.00052 -2.96154 D14 -0.96135 0.00000 0.00000 -0.00051 -0.00051 -0.96186 D15 1.21362 0.00000 0.00000 -0.00052 -0.00052 1.21309 D16 3.11085 0.00000 0.00000 -0.00049 -0.00049 3.11036 D17 -0.92553 0.00000 0.00000 -0.00048 -0.00048 -0.92600 D18 1.11300 0.00000 0.00000 -0.00060 -0.00060 1.11240 D19 0.99673 0.00000 0.00000 -0.00053 -0.00053 0.99620 D20 -3.03965 0.00000 0.00000 -0.00052 -0.00052 -3.04017 D21 -1.00113 0.00000 0.00000 -0.00064 -0.00064 -1.00176 D22 -1.12686 0.00000 0.00000 -0.00048 -0.00048 -1.12734 D23 1.11995 0.00000 0.00000 -0.00046 -0.00046 1.11948 D24 -3.12471 0.00000 0.00000 -0.00058 -0.00058 -3.12529 D25 2.89286 0.00000 0.00000 0.00021 0.00021 2.89307 D26 -0.00020 0.00000 0.00000 0.00035 0.00035 0.00015 D27 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D28 -2.89302 0.00000 0.00000 0.00013 0.00013 -2.89288 D29 2.98728 0.00000 0.00000 -0.00011 -0.00011 2.98717 D30 -0.58088 0.00000 0.00000 -0.00005 -0.00005 -0.58092 D31 1.15251 0.00000 0.00000 -0.00024 -0.00024 1.15227 D32 0.09516 0.00000 0.00000 0.00003 0.00003 0.09519 D33 2.81019 0.00000 0.00000 0.00009 0.00009 2.81028 D34 -1.73961 0.00000 0.00000 -0.00010 -0.00010 -1.73971 D35 0.55074 0.00000 0.00000 -0.00071 -0.00071 0.55004 D36 -1.55785 0.00000 0.00000 -0.00070 -0.00070 -1.55855 D37 2.72570 0.00000 0.00000 -0.00073 -0.00073 2.72497 D38 -3.00500 0.00000 0.00000 -0.00067 -0.00067 -3.00568 D39 1.16959 0.00000 0.00000 -0.00067 -0.00067 1.16892 D40 -0.83004 0.00000 0.00000 -0.00069 -0.00069 -0.83074 D41 -1.21327 0.00000 0.00000 -0.00050 -0.00050 -1.21377 D42 2.96132 0.00000 0.00000 -0.00049 -0.00049 2.96083 D43 0.96169 0.00000 0.00000 -0.00052 -0.00052 0.96117 D44 -0.99626 0.00000 0.00000 -0.00056 -0.00056 -0.99682 D45 3.04005 0.00000 0.00000 -0.00047 -0.00047 3.03958 D46 1.00167 0.00000 0.00000 -0.00052 -0.00052 1.00115 D47 -3.11046 0.00000 0.00000 -0.00048 -0.00048 -3.11094 D48 0.92585 0.00000 0.00000 -0.00039 -0.00039 0.92545 D49 -1.11254 0.00000 0.00000 -0.00044 -0.00044 -1.11297 D50 1.12730 0.00000 0.00000 -0.00050 -0.00050 1.12680 D51 -1.11958 0.00000 0.00000 -0.00042 -0.00042 -1.11999 D52 3.12522 0.00000 0.00000 -0.00046 -0.00046 3.12476 D53 -0.00044 0.00000 0.00000 0.00103 0.00103 0.00059 D54 2.09688 0.00000 0.00000 0.00108 0.00108 2.09795 D55 -2.16777 0.00000 0.00000 0.00107 0.00107 -2.16669 D56 -2.09775 0.00000 0.00000 0.00105 0.00105 -2.09669 D57 -0.00043 0.00000 0.00000 0.00110 0.00110 0.00067 D58 2.01811 0.00000 0.00000 0.00109 0.00109 2.01921 D59 2.16689 0.00000 0.00000 0.00104 0.00104 2.16793 D60 -2.01898 0.00000 0.00000 0.00109 0.00109 -2.01789 D61 -0.00044 0.00000 0.00000 0.00109 0.00109 0.00064 D62 1.78270 0.00000 0.00000 0.00071 0.00070 1.78340 D63 -2.37658 0.00000 0.00000 0.00069 0.00069 -2.37588 D64 -0.30198 0.00000 0.00000 0.00072 0.00072 -0.30126 D65 -1.78274 -0.00001 0.00000 -0.00058 -0.00058 -1.78332 D66 2.37650 0.00000 0.00000 -0.00052 -0.00052 2.37598 D67 0.30185 0.00000 0.00000 -0.00045 -0.00045 0.30140 D68 -0.00030 0.00000 0.00000 0.00065 0.00065 0.00036 D69 -1.77326 0.00001 0.00000 0.00067 0.00067 -1.77259 D70 1.91755 0.00000 0.00000 0.00067 0.00067 1.91822 D71 1.77254 0.00000 0.00000 0.00055 0.00055 1.77310 D72 -0.00042 0.00000 0.00000 0.00057 0.00057 0.00015 D73 -2.59280 0.00000 0.00000 0.00057 0.00057 -2.59222 D74 -1.91803 0.00000 0.00000 0.00036 0.00036 -1.91767 D75 2.59219 0.00000 0.00000 0.00038 0.00038 2.59257 D76 -0.00019 0.00000 0.00000 0.00038 0.00038 0.00020 D77 -2.16075 0.00000 0.00000 -0.00002 -0.00002 -2.16077 D78 -0.18730 0.00000 0.00000 0.00004 0.00004 -0.18726 D79 2.47182 0.00000 0.00000 -0.00015 -0.00015 2.47167 D80 2.16103 0.00000 0.00000 -0.00063 -0.00063 2.16040 D81 0.18762 0.00000 0.00000 -0.00068 -0.00068 0.18694 D82 -2.47124 -0.00001 0.00000 -0.00071 -0.00071 -2.47195 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002028 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-2.645494D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108335 1.365864 0.358211 2 1 0 -0.971394 2.444866 0.305657 3 6 0 -0.785166 0.705317 1.529235 4 1 0 -0.318389 1.245111 2.349284 5 6 0 -0.784669 -0.706116 1.529231 6 1 0 -0.317540 -1.245573 2.349300 7 6 0 -1.107197 -1.366916 0.358169 8 1 0 -0.969346 -2.445805 0.305634 9 6 0 -2.116213 0.777888 -0.607491 10 1 0 -3.113580 1.138249 -0.320102 11 1 0 -1.945734 1.171158 -1.618717 12 6 0 -2.115242 -0.779775 -0.607859 13 1 0 -3.112350 -1.141514 -0.321308 14 1 0 -1.943622 -1.172378 -1.619158 15 6 0 2.578720 0.001640 0.173237 16 6 0 0.716837 -0.691377 -0.871281 17 6 0 0.716004 0.692025 -0.871566 18 1 0 3.467551 0.001863 -0.482478 19 1 0 0.389175 -1.346277 -1.667003 20 1 0 0.387426 1.346177 -1.667529 21 1 0 2.877101 0.002128 1.225313 22 8 0 1.779856 1.145222 -0.095068 23 8 0 1.781065 -1.142887 -0.094396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088926 0.000000 3 C 1.382771 2.134914 0.000000 4 H 2.145452 2.458096 1.087078 0.000000 5 C 2.401905 3.385364 1.411433 2.167301 0.000000 6 H 3.377780 4.268881 2.167292 2.490684 1.087077 7 C 2.732780 3.814562 2.401925 3.377786 1.382775 8 H 3.814565 4.890672 3.385364 4.268853 2.134903 9 C 1.514634 2.218844 2.518442 3.491846 2.922475 10 H 2.129067 2.586075 3.004827 3.866540 3.499363 11 H 2.155781 2.504972 3.387259 4.289376 3.844711 12 C 2.559477 3.541357 2.922630 4.009181 2.518532 13 H 3.280971 4.223612 3.500153 4.542494 3.005355 14 H 3.324209 4.211246 3.844494 4.922821 3.387170 15 C 3.935696 4.311636 3.694540 3.830750 3.694865 16 C 3.012498 3.751177 3.157411 3.897911 2.831465 17 C 2.301005 2.702891 2.831525 3.427790 3.157633 18 H 4.848298 5.127734 4.756831 4.888546 4.757057 19 H 3.701316 4.485008 3.975431 4.831821 3.464625 20 H 2.518196 2.635711 3.464819 4.079604 3.975548 21 H 4.300621 4.650124 3.741530 3.608252 3.741997 22 O 2.931858 3.069044 3.067770 3.222959 3.555642 23 O 3.853222 4.539609 3.554937 4.010214 3.067560 6 7 8 9 10 6 H 0.000000 7 C 2.145434 0.000000 8 H 2.458044 1.088928 0.000000 9 C 4.009019 2.559452 3.541369 0.000000 10 H 4.541603 3.280469 4.223118 1.098724 0.000000 11 H 4.923085 3.324612 4.211755 1.098318 1.746810 12 C 3.491918 1.514629 2.218829 1.557663 2.181352 13 H 3.867032 2.129116 2.585864 2.181351 2.279764 14 H 4.289308 2.155754 2.505126 2.203813 2.897472 15 C 3.831334 3.936131 4.312342 4.822292 5.825594 16 C 3.427713 2.301087 2.703028 3.202264 4.280587 17 C 3.898266 3.012565 3.751291 2.845797 3.894732 18 H 4.888966 4.848563 5.128183 5.638818 6.680496 19 H 4.079250 2.518110 2.635496 3.451320 4.500700 20 H 4.832086 3.701111 4.484789 2.777560 3.757105 21 H 3.609133 4.301262 4.651166 5.375329 6.290258 22 O 4.011223 3.853743 4.540281 3.946754 4.898612 23 O 3.222785 2.932075 3.069590 4.375091 5.404819 11 12 13 14 15 11 H 0.000000 12 C 2.203793 0.000000 13 H 2.897018 1.098723 0.000000 14 H 2.343537 1.098324 1.746795 0.000000 15 C 5.004954 4.822240 5.825775 5.004256 0.000000 16 C 3.334214 2.845677 3.894582 2.805125 2.244526 17 C 2.805825 3.201826 4.280297 3.332942 2.244540 18 H 5.653490 5.638639 6.680448 5.652582 1.104528 19 H 3.433891 2.777555 3.756794 2.339759 3.161878 20 H 2.340225 3.450495 4.499928 3.432091 3.161956 21 H 5.719692 5.375442 6.290745 5.719253 1.093570 22 O 4.025196 4.374969 5.405000 4.643104 1.420547 23 O 4.644071 3.946733 4.898673 4.024806 1.420501 16 17 18 19 20 16 C 0.000000 17 C 1.383402 0.000000 18 H 2.863246 2.863342 0.000000 19 H 1.081403 2.212287 3.563283 0.000000 20 H 2.212272 1.081404 3.563523 2.692454 0.000000 21 H 3.089238 3.089207 1.806981 4.046414 4.046416 22 O 2.259560 1.392881 2.075012 3.257690 2.109947 23 O 1.392836 2.259480 2.074921 2.109934 3.257670 21 22 23 21 H 0.000000 22 O 2.062527 0.000000 23 O 2.062519 2.288110 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102602 1.366343 0.287300 2 1 0 -0.963580 2.445276 0.238951 3 6 0 -0.813466 0.705336 1.466930 4 1 0 -0.370032 1.244666 2.300134 5 6 0 -0.813797 -0.706097 1.466594 6 1 0 -0.370645 -1.246018 2.299563 7 6 0 -1.103066 -1.366437 0.286619 8 1 0 -0.964401 -2.445396 0.237786 9 6 0 -2.082775 0.779185 -0.706995 10 1 0 -3.087746 1.140073 -0.448178 11 1 0 -1.883196 1.172586 -1.712831 12 6 0 -2.082707 -0.778477 -0.707718 13 1 0 -3.087819 -1.139690 -0.449908 14 1 0 -1.882446 -1.170951 -1.713787 15 6 0 2.587436 -0.000026 0.207584 16 6 0 0.755802 -0.691699 -0.889960 17 6 0 0.755789 0.691703 -0.889930 18 1 0 3.494669 -0.000180 -0.422425 19 1 0 0.450662 -1.346222 -1.694895 20 1 0 0.450508 1.346232 -1.694808 21 1 0 2.855586 0.000044 1.267768 22 8 0 1.797248 1.144092 -0.083192 23 8 0 1.797096 -1.144018 -0.083048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534049 0.9990677 0.9274450 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 649.1467232982 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: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000237 -0.000006 0.000074 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586536 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 -0.000003773 0.000000650 -0.000002003 2 1 0.000000719 -0.000000136 -0.000000418 3 6 -0.000001298 0.000001887 -0.000001068 4 1 -0.000001181 -0.000000433 -0.000000241 5 6 0.000000791 -0.000002603 -0.000004308 6 1 -0.000001963 -0.000000583 0.000000306 7 6 0.000000669 -0.000000709 0.000003600 8 1 -0.000000817 0.000000079 -0.000000750 9 6 0.000002045 0.000000145 -0.000001996 10 1 -0.000000674 -0.000000371 -0.000001661 11 1 0.000001232 -0.000000153 -0.000001298 12 6 0.000000656 0.000001724 0.000000141 13 1 0.000000097 0.000000158 -0.000000524 14 1 0.000000457 0.000000015 -0.000001048 15 6 0.000002017 0.000014344 0.000000721 16 6 -0.000002154 0.000011579 -0.000001330 17 6 0.000004244 0.000004904 0.000004077 18 1 -0.000000388 0.000007792 0.000002484 19 1 -0.000000439 -0.000000331 0.000000983 20 1 0.000002743 0.000000209 0.000000435 21 1 -0.000000348 -0.000002655 0.000002254 22 8 -0.000002922 -0.000020015 -0.000005382 23 8 0.000000286 -0.000015497 0.000007027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020015 RMS 0.000004371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011284 RMS 0.000002298 Search for a saddle point. Step number 19 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 12 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03822 0.00037 0.00222 0.00389 0.00530 Eigenvalues --- 0.01342 0.01450 0.01498 0.01615 0.02315 Eigenvalues --- 0.02406 0.02529 0.02781 0.03158 0.03473 Eigenvalues --- 0.03641 0.04083 0.04357 0.04704 0.05114 Eigenvalues --- 0.05202 0.05457 0.06491 0.07214 0.07467 Eigenvalues --- 0.07512 0.07959 0.08548 0.09119 0.09583 Eigenvalues --- 0.10294 0.10311 0.10669 0.11227 0.11810 Eigenvalues --- 0.11870 0.12693 0.14572 0.18642 0.18914 Eigenvalues --- 0.24049 0.25473 0.25841 0.25893 0.28656 Eigenvalues --- 0.29529 0.29896 0.30413 0.31517 0.31898 Eigenvalues --- 0.31915 0.32792 0.34000 0.35268 0.35269 Eigenvalues --- 0.35973 0.36065 0.37650 0.38793 0.39172 Eigenvalues --- 0.41549 0.41604 0.43866 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D73 D82 1 -0.56262 -0.56139 -0.17488 0.17389 0.15253 D79 R21 D30 D4 D35 1 -0.15176 0.12257 -0.11851 0.11612 0.11266 RFO step: Lambda0=1.444843550D-11 Lambda=-1.00896793D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028878 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R4 4.34827 0.00000 0.00000 0.00021 0.00021 4.34848 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66722 0.00000 0.00000 0.00001 0.00001 2.66723 R7 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R8 2.61307 0.00000 0.00000 0.00000 0.00000 2.61306 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34842 0.00000 0.00000 -0.00020 -0.00020 4.34822 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R14 2.94356 0.00000 0.00000 0.00000 0.00000 2.94356 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R17 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R18 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R19 2.68444 -0.00001 0.00000 -0.00004 -0.00004 2.68441 R20 2.68436 0.00001 0.00000 0.00003 0.00003 2.68439 R21 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63208 0.00001 0.00000 0.00004 0.00004 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63216 -0.00001 0.00000 -0.00004 -0.00004 2.63212 A1 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A2 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A3 1.73623 0.00000 0.00000 0.00006 0.00006 1.73629 A4 2.10601 0.00000 0.00000 0.00007 0.00007 2.10608 A5 1.69857 0.00000 0.00000 -0.00009 -0.00009 1.69848 A6 1.64400 0.00000 0.00000 -0.00011 -0.00011 1.64389 A7 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A8 2.06892 0.00000 0.00000 0.00002 0.00002 2.06894 A9 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A10 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A11 2.06894 0.00000 0.00000 -0.00002 -0.00002 2.06893 A12 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A13 2.07694 0.00000 0.00000 0.00002 0.00002 2.07695 A14 2.10614 0.00000 0.00000 -0.00008 -0.00008 2.10606 A15 1.69845 0.00000 0.00000 0.00007 0.00007 1.69852 A16 2.02367 0.00000 0.00000 0.00001 0.00001 2.02369 A17 1.73629 0.00000 0.00000 -0.00007 -0.00007 1.73623 A18 1.64385 0.00000 0.00000 0.00011 0.00011 1.64396 A19 1.88594 0.00000 0.00000 0.00004 0.00004 1.88597 A20 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92274 A21 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A22 1.83826 0.00000 0.00000 -0.00002 -0.00002 1.83824 A23 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A24 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A25 1.96916 0.00000 0.00000 0.00001 0.00001 1.96918 A26 1.88601 0.00000 0.00000 -0.00004 -0.00004 1.88597 A27 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A28 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93666 A30 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A31 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A32 1.91798 -0.00001 0.00000 -0.00003 -0.00003 1.91795 A33 1.91791 0.00001 0.00000 0.00003 0.00003 1.91794 A34 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A35 1.91222 0.00000 0.00000 -0.00001 -0.00001 1.91221 A36 1.87262 0.00000 0.00000 -0.00001 -0.00001 1.87261 A37 1.86838 0.00000 0.00000 0.00004 0.00004 1.86841 A38 1.54597 0.00000 0.00000 0.00009 0.00009 1.54605 A39 1.78492 0.00000 0.00000 -0.00010 -0.00010 1.78482 A40 2.22090 0.00000 0.00000 -0.00002 -0.00002 2.22088 A41 1.90153 0.00000 0.00000 0.00002 0.00002 1.90155 A42 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A43 1.86838 0.00000 0.00000 -0.00003 -0.00003 1.86835 A44 1.54613 0.00000 0.00000 -0.00008 -0.00008 1.54604 A45 1.78475 0.00000 0.00000 0.00008 0.00008 1.78484 A46 2.22087 0.00000 0.00000 0.00003 0.00003 2.22090 A47 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A48 2.03262 0.00000 0.00000 0.00003 0.00003 2.03264 A49 1.84719 0.00001 0.00000 0.00002 0.00002 1.84720 A50 1.84726 -0.00001 0.00000 -0.00004 -0.00004 1.84722 D1 -0.09523 0.00000 0.00000 0.00004 0.00004 -0.09519 D2 -2.98731 0.00000 0.00000 0.00008 0.00008 -2.98723 D3 -2.81009 0.00000 0.00000 -0.00011 -0.00011 -2.81020 D4 0.58101 0.00000 0.00000 -0.00007 -0.00007 0.58094 D5 1.73968 0.00000 0.00000 0.00005 0.00005 1.73973 D6 -1.15241 0.00000 0.00000 0.00010 0.00010 -1.15231 D7 -1.16962 0.00000 0.00000 0.00039 0.00039 -1.16923 D8 0.83005 0.00000 0.00000 0.00038 0.00038 0.83044 D9 3.00501 0.00000 0.00000 0.00038 0.00038 3.00539 D10 1.55763 0.00000 0.00000 0.00054 0.00054 1.55817 D11 -2.72588 0.00000 0.00000 0.00053 0.00053 -2.72535 D12 -0.55092 0.00000 0.00000 0.00052 0.00052 -0.55040 D13 -2.96154 0.00000 0.00000 0.00038 0.00038 -2.96116 D14 -0.96186 0.00000 0.00000 0.00037 0.00037 -0.96149 D15 1.21309 0.00000 0.00000 0.00037 0.00037 1.21346 D16 3.11036 0.00000 0.00000 0.00030 0.00030 3.11067 D17 -0.92600 0.00000 0.00000 0.00029 0.00029 -0.92571 D18 1.11240 0.00000 0.00000 0.00031 0.00031 1.11271 D19 0.99620 0.00000 0.00000 0.00032 0.00032 0.99652 D20 -3.04017 0.00000 0.00000 0.00031 0.00031 -3.03986 D21 -1.00176 0.00000 0.00000 0.00032 0.00032 -1.00144 D22 -1.12734 0.00000 0.00000 0.00028 0.00028 -1.12705 D23 1.11948 0.00000 0.00000 0.00027 0.00027 1.11975 D24 -3.12529 0.00000 0.00000 0.00028 0.00028 -3.12501 D25 2.89307 0.00000 0.00000 -0.00010 -0.00010 2.89297 D26 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D27 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D28 -2.89288 0.00000 0.00000 -0.00011 -0.00011 -2.89299 D29 2.98717 0.00000 0.00000 0.00007 0.00007 2.98724 D30 -0.58092 0.00000 0.00000 -0.00006 -0.00006 -0.58098 D31 1.15227 0.00000 0.00000 0.00010 0.00010 1.15237 D32 0.09519 0.00000 0.00000 0.00002 0.00002 0.09521 D33 2.81028 0.00000 0.00000 -0.00011 -0.00011 2.81017 D34 -1.73971 0.00000 0.00000 0.00005 0.00005 -1.73966 D35 0.55004 0.00000 0.00000 0.00051 0.00051 0.55055 D36 -1.55855 0.00000 0.00000 0.00054 0.00054 -1.55801 D37 2.72497 0.00000 0.00000 0.00053 0.00053 2.72550 D38 -3.00568 0.00000 0.00000 0.00039 0.00039 -3.00529 D39 1.16892 0.00000 0.00000 0.00042 0.00042 1.16934 D40 -0.83074 0.00000 0.00000 0.00040 0.00040 -0.83034 D41 -1.21377 0.00000 0.00000 0.00037 0.00037 -1.21340 D42 2.96083 0.00000 0.00000 0.00040 0.00040 2.96123 D43 0.96117 0.00000 0.00000 0.00039 0.00039 0.96156 D44 -0.99682 0.00000 0.00000 0.00032 0.00032 -0.99650 D45 3.03958 0.00000 0.00000 0.00030 0.00030 3.03988 D46 1.00115 0.00000 0.00000 0.00031 0.00031 1.00146 D47 -3.11094 0.00000 0.00000 0.00030 0.00030 -3.11064 D48 0.92545 0.00000 0.00000 0.00028 0.00028 0.92573 D49 -1.11297 0.00000 0.00000 0.00029 0.00029 -1.11268 D50 1.12680 0.00000 0.00000 0.00028 0.00028 1.12707 D51 -1.11999 0.00000 0.00000 0.00025 0.00025 -1.11974 D52 3.12476 0.00000 0.00000 0.00027 0.00027 3.12503 D53 0.00059 0.00000 0.00000 -0.00069 -0.00069 -0.00009 D54 2.09795 0.00000 0.00000 -0.00074 -0.00074 2.09722 D55 -2.16669 0.00000 0.00000 -0.00072 -0.00072 -2.16742 D56 -2.09669 0.00000 0.00000 -0.00072 -0.00072 -2.09742 D57 0.00067 0.00000 0.00000 -0.00077 -0.00077 -0.00010 D58 2.01921 0.00000 0.00000 -0.00076 -0.00076 2.01845 D59 2.16793 0.00000 0.00000 -0.00071 -0.00071 2.16722 D60 -2.01789 0.00000 0.00000 -0.00076 -0.00076 -2.01865 D61 0.00064 0.00000 0.00000 -0.00074 -0.00074 -0.00010 D62 1.78340 0.00000 0.00000 -0.00016 -0.00016 1.78324 D63 -2.37588 0.00000 0.00000 -0.00016 -0.00016 -2.37604 D64 -0.30126 0.00000 0.00000 -0.00017 -0.00017 -0.30144 D65 -1.78332 0.00000 0.00000 0.00006 0.00006 -1.78326 D66 2.37598 0.00000 0.00000 0.00004 0.00004 2.37603 D67 0.30140 0.00000 0.00000 0.00003 0.00003 0.30143 D68 0.00036 0.00000 0.00000 -0.00037 -0.00037 -0.00002 D69 -1.77259 0.00000 0.00000 -0.00025 -0.00025 -1.77283 D70 1.91822 0.00000 0.00000 -0.00030 -0.00030 1.91792 D71 1.77310 0.00000 0.00000 -0.00024 -0.00024 1.77286 D72 0.00015 0.00000 0.00000 -0.00011 -0.00011 0.00004 D73 -2.59222 0.00000 0.00000 -0.00017 -0.00017 -2.59239 D74 -1.91767 0.00000 0.00000 -0.00028 -0.00028 -1.91795 D75 2.59257 0.00000 0.00000 -0.00016 -0.00016 2.59242 D76 0.00020 0.00000 0.00000 -0.00021 -0.00021 -0.00002 D77 -2.16077 0.00000 0.00000 0.00011 0.00011 -2.16066 D78 -0.18726 0.00000 0.00000 0.00011 0.00011 -0.18715 D79 2.47167 0.00000 0.00000 0.00007 0.00007 2.47174 D80 2.16040 0.00000 0.00000 0.00023 0.00023 2.16063 D81 0.18694 0.00000 0.00000 0.00024 0.00024 0.18718 D82 -2.47195 0.00000 0.00000 0.00018 0.00018 -2.47177 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001278 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-5.037603D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,17) 2.301 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4114 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0871 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3828 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5146 -DE/DX = 0.0 ! ! R11 R(7,16) 2.3011 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0987 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3928 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0011 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.949 -DE/DX = 0.0 ! ! A3 A(2,1,17) 99.4784 -DE/DX = 0.0 ! ! A4 A(3,1,9) 120.6653 -DE/DX = 0.0 ! ! A5 A(3,1,17) 97.3206 -DE/DX = 0.0 ! ! A6 A(9,1,17) 94.1944 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.1319 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.5404 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.7625 -DE/DX = 0.0 ! ! A10 A(3,5,6) 119.7617 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.5418 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.1299 -DE/DX = 0.0 ! ! A13 A(5,7,8) 118.9996 -DE/DX = 0.0 ! ! A14 A(5,7,12) 120.6727 -DE/DX = 0.0 ! ! A15 A(5,7,16) 97.3138 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.948 -DE/DX = 0.0 ! ! A17 A(8,7,16) 99.4823 -DE/DX = 0.0 ! ! A18 A(12,7,16) 94.1857 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.0562 -DE/DX = 0.0 ! ! A20 A(1,9,11) 110.1657 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.8259 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3245 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1844 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9622 -DE/DX = 0.0 ! ! A25 A(7,12,9) 112.8246 -DE/DX = 0.0 ! ! A26 A(7,12,13) 108.0604 -DE/DX = 0.0 ! ! A27 A(7,12,14) 110.1636 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1843 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9634 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3228 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5833 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.8923 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.8882 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.5597 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.5623 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.293 -DE/DX = 0.0 ! ! A37 A(7,16,17) 107.05 -DE/DX = 0.0 ! ! A38 A(7,16,19) 88.5774 -DE/DX = 0.0 ! ! A39 A(7,16,23) 102.2682 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2481 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9499 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4629 -DE/DX = 0.0 ! ! A43 A(1,17,16) 107.0504 -DE/DX = 0.0 ! ! A44 A(1,17,20) 88.5867 -DE/DX = 0.0 ! ! A45 A(1,17,22) 102.2589 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2465 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9529 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4604 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.836 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.84 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -5.4561 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -171.1604 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -161.0063 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) 33.2893 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 99.6762 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -66.0282 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -67.0145 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 47.5585 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 172.1742 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 89.2457 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -156.1813 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -31.5656 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -169.6836 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) -55.1106 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) 69.5051 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 178.2107 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -53.056 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 63.7361 -DE/DX = 0.0 ! ! D19 D(3,1,17,16) 57.0778 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) -174.1889 -DE/DX = 0.0 ! ! D21 D(3,1,17,22) -57.3968 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) -64.5916 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) 64.1417 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) -179.0662 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 165.7607 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0084 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0022 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -165.7501 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 171.1523 -DE/DX = 0.0 ! ! D30 D(3,5,7,12) -33.2844 -DE/DX = 0.0 ! ! D31 D(3,5,7,16) 66.0201 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 5.454 -DE/DX = 0.0 ! ! D33 D(6,5,7,12) 161.0173 -DE/DX = 0.0 ! ! D34 D(6,5,7,16) -99.6782 -DE/DX = 0.0 ! ! D35 D(5,7,12,9) 31.5149 -DE/DX = 0.0 ! ! D36 D(5,7,12,13) -89.2983 -DE/DX = 0.0 ! ! D37 D(5,7,12,14) 156.1295 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -172.2125 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 66.9743 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -47.5978 -DE/DX = 0.0 ! ! D41 D(16,7,12,9) -69.5437 -DE/DX = 0.0 ! ! D42 D(16,7,12,13) 169.6431 -DE/DX = 0.0 ! ! D43 D(16,7,12,14) 55.0709 -DE/DX = 0.0 ! ! D44 D(5,7,16,17) -57.1134 -DE/DX = 0.0 ! ! D45 D(5,7,16,19) 174.1551 -DE/DX = 0.0 ! ! D46 D(5,7,16,23) 57.3618 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) -178.2439 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) 53.0246 -DE/DX = 0.0 ! ! D49 D(8,7,16,23) -63.7687 -DE/DX = 0.0 ! ! D50 D(12,7,16,17) 64.5607 -DE/DX = 0.0 ! ! D51 D(12,7,16,19) -64.1708 -DE/DX = 0.0 ! ! D52 D(12,7,16,23) 179.0358 -DE/DX = 0.0 ! ! D53 D(1,9,12,7) 0.034 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) 120.2039 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) -124.1424 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -120.1316 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0383 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 115.692 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 124.2133 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -115.6168 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0369 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.1815 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -136.1279 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -17.2612 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.1766 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 136.1337 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 17.2687 -DE/DX = 0.0 ! ! D68 D(7,16,17,1) 0.0205 -DE/DX = 0.0 ! ! D69 D(7,16,17,20) -101.5618 -DE/DX = 0.0 ! ! D70 D(7,16,17,22) 109.9061 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) 101.5909 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0085 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -148.5235 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) -109.8743 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 148.5434 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0113 -DE/DX = 0.0 ! ! D77 D(7,16,23,15) -123.803 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -10.7292 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 141.6163 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) 123.7818 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 10.7108 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -141.6323 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108335 1.365864 0.358211 2 1 0 -0.971394 2.444866 0.305657 3 6 0 -0.785166 0.705317 1.529235 4 1 0 -0.318389 1.245111 2.349284 5 6 0 -0.784669 -0.706116 1.529231 6 1 0 -0.317540 -1.245573 2.349300 7 6 0 -1.107197 -1.366916 0.358169 8 1 0 -0.969346 -2.445805 0.305634 9 6 0 -2.116213 0.777888 -0.607491 10 1 0 -3.113580 1.138249 -0.320102 11 1 0 -1.945734 1.171158 -1.618717 12 6 0 -2.115242 -0.779775 -0.607859 13 1 0 -3.112350 -1.141514 -0.321308 14 1 0 -1.943622 -1.172378 -1.619158 15 6 0 2.578720 0.001640 0.173237 16 6 0 0.716837 -0.691377 -0.871281 17 6 0 0.716004 0.692025 -0.871566 18 1 0 3.467551 0.001863 -0.482478 19 1 0 0.389175 -1.346277 -1.667003 20 1 0 0.387426 1.346177 -1.667529 21 1 0 2.877101 0.002128 1.225313 22 8 0 1.779856 1.145222 -0.095068 23 8 0 1.781065 -1.142887 -0.094396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088926 0.000000 3 C 1.382771 2.134914 0.000000 4 H 2.145452 2.458096 1.087078 0.000000 5 C 2.401905 3.385364 1.411433 2.167301 0.000000 6 H 3.377780 4.268881 2.167292 2.490684 1.087077 7 C 2.732780 3.814562 2.401925 3.377786 1.382775 8 H 3.814565 4.890672 3.385364 4.268853 2.134903 9 C 1.514634 2.218844 2.518442 3.491846 2.922475 10 H 2.129067 2.586075 3.004827 3.866540 3.499363 11 H 2.155781 2.504972 3.387259 4.289376 3.844711 12 C 2.559477 3.541357 2.922630 4.009181 2.518532 13 H 3.280971 4.223612 3.500153 4.542494 3.005355 14 H 3.324209 4.211246 3.844494 4.922821 3.387170 15 C 3.935696 4.311636 3.694540 3.830750 3.694865 16 C 3.012498 3.751177 3.157411 3.897911 2.831465 17 C 2.301005 2.702891 2.831525 3.427790 3.157633 18 H 4.848298 5.127734 4.756831 4.888546 4.757057 19 H 3.701316 4.485008 3.975431 4.831821 3.464625 20 H 2.518196 2.635711 3.464819 4.079604 3.975548 21 H 4.300621 4.650124 3.741530 3.608252 3.741997 22 O 2.931858 3.069044 3.067770 3.222959 3.555642 23 O 3.853222 4.539609 3.554937 4.010214 3.067560 6 7 8 9 10 6 H 0.000000 7 C 2.145434 0.000000 8 H 2.458044 1.088928 0.000000 9 C 4.009019 2.559452 3.541369 0.000000 10 H 4.541603 3.280469 4.223118 1.098724 0.000000 11 H 4.923085 3.324612 4.211755 1.098318 1.746810 12 C 3.491918 1.514629 2.218829 1.557663 2.181352 13 H 3.867032 2.129116 2.585864 2.181351 2.279764 14 H 4.289308 2.155754 2.505126 2.203813 2.897472 15 C 3.831334 3.936131 4.312342 4.822292 5.825594 16 C 3.427713 2.301087 2.703028 3.202264 4.280587 17 C 3.898266 3.012565 3.751291 2.845797 3.894732 18 H 4.888966 4.848563 5.128183 5.638818 6.680496 19 H 4.079250 2.518110 2.635496 3.451320 4.500700 20 H 4.832086 3.701111 4.484789 2.777560 3.757105 21 H 3.609133 4.301262 4.651166 5.375329 6.290258 22 O 4.011223 3.853743 4.540281 3.946754 4.898612 23 O 3.222785 2.932075 3.069590 4.375091 5.404819 11 12 13 14 15 11 H 0.000000 12 C 2.203793 0.000000 13 H 2.897018 1.098723 0.000000 14 H 2.343537 1.098324 1.746795 0.000000 15 C 5.004954 4.822240 5.825775 5.004256 0.000000 16 C 3.334214 2.845677 3.894582 2.805125 2.244526 17 C 2.805825 3.201826 4.280297 3.332942 2.244540 18 H 5.653490 5.638639 6.680448 5.652582 1.104528 19 H 3.433891 2.777555 3.756794 2.339759 3.161878 20 H 2.340225 3.450495 4.499928 3.432091 3.161956 21 H 5.719692 5.375442 6.290745 5.719253 1.093570 22 O 4.025196 4.374969 5.405000 4.643104 1.420547 23 O 4.644071 3.946733 4.898673 4.024806 1.420501 16 17 18 19 20 16 C 0.000000 17 C 1.383402 0.000000 18 H 2.863246 2.863342 0.000000 19 H 1.081403 2.212287 3.563283 0.000000 20 H 2.212272 1.081404 3.563523 2.692454 0.000000 21 H 3.089238 3.089207 1.806981 4.046414 4.046416 22 O 2.259560 1.392881 2.075012 3.257690 2.109947 23 O 1.392836 2.259480 2.074921 2.109934 3.257670 21 22 23 21 H 0.000000 22 O 2.062527 0.000000 23 O 2.062519 2.288110 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102602 1.366343 0.287300 2 1 0 -0.963580 2.445276 0.238951 3 6 0 -0.813466 0.705336 1.466930 4 1 0 -0.370032 1.244666 2.300134 5 6 0 -0.813797 -0.706097 1.466594 6 1 0 -0.370645 -1.246018 2.299563 7 6 0 -1.103066 -1.366437 0.286619 8 1 0 -0.964401 -2.445396 0.237786 9 6 0 -2.082775 0.779185 -0.706995 10 1 0 -3.087746 1.140073 -0.448178 11 1 0 -1.883196 1.172586 -1.712831 12 6 0 -2.082707 -0.778477 -0.707718 13 1 0 -3.087819 -1.139690 -0.449908 14 1 0 -1.882446 -1.170951 -1.713787 15 6 0 2.587436 -0.000026 0.207584 16 6 0 0.755802 -0.691699 -0.889960 17 6 0 0.755789 0.691703 -0.889930 18 1 0 3.494669 -0.000180 -0.422425 19 1 0 0.450662 -1.346222 -1.694895 20 1 0 0.450508 1.346232 -1.694808 21 1 0 2.855586 0.000044 1.267768 22 8 0 1.797248 1.144092 -0.083192 23 8 0 1.797096 -1.144018 -0.083048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534049 0.9990677 0.9274450 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56385 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85800 1.87090 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 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0.368642 0.601472 -0.043446 -0.035155 11 H 0.001632 -0.000165 0.356919 -0.043446 0.625226 -0.028746 12 C 0.371250 -0.053193 0.329147 -0.035155 -0.028746 5.075084 13 H -0.034285 -0.000544 -0.035153 -0.010679 0.004709 0.368640 14 H -0.037718 -0.001208 -0.028742 0.004713 -0.011487 0.356902 15 C 0.001062 -0.000074 0.000003 0.000000 -0.000011 0.000003 16 C 0.108681 -0.008924 -0.008678 0.000388 0.000464 -0.016325 17 C -0.005101 0.000944 -0.016336 0.002106 -0.005284 -0.008676 18 H -0.000104 0.000000 0.000003 0.000000 0.000001 0.000003 19 H -0.025387 0.000007 0.000178 0.000014 -0.000510 -0.002071 20 H 0.001566 -0.000045 -0.002061 -0.000275 0.007907 0.000176 21 H 0.000223 0.000003 -0.000003 0.000000 -0.000001 -0.000003 22 O -0.000062 -0.000014 0.000367 -0.000024 0.000142 0.000171 23 O -0.020441 0.000694 0.000172 -0.000001 -0.000004 0.000366 13 14 15 16 17 18 1 C 0.002208 0.001626 0.001062 -0.005096 0.108677 -0.000104 2 H -0.000109 -0.000165 -0.000074 0.000944 -0.008927 0.000000 3 C 0.001825 0.000900 0.002094 -0.027142 -0.014275 0.000173 4 H -0.000002 0.000016 0.000109 0.000247 0.000047 0.000002 5 C -0.005801 0.003488 0.002092 -0.014277 -0.027133 0.000173 6 H -0.000064 -0.000185 0.000109 0.000046 0.000247 0.000002 7 C -0.034285 -0.037718 0.001062 0.108681 -0.005101 -0.000104 8 H -0.000544 -0.001208 -0.000074 -0.008924 0.000944 0.000000 9 C -0.035153 -0.028742 0.000003 -0.008678 -0.016336 0.000003 10 H -0.010679 0.004713 0.000000 0.000388 0.002106 0.000000 11 H 0.004709 -0.011487 -0.000011 0.000464 -0.005284 0.000001 12 C 0.368640 0.356902 0.000003 -0.016325 -0.008676 0.000003 13 H 0.601476 -0.043454 0.000000 0.002106 0.000388 0.000000 14 H -0.043454 0.625270 -0.000011 -0.005293 0.000464 0.000001 15 C 0.000000 -0.000011 4.653398 -0.062517 -0.062510 0.344926 16 C 0.002106 -0.005293 -0.062517 4.925810 0.511388 0.005052 17 C 0.000388 0.000464 -0.062510 0.511388 4.925821 0.005055 18 H 0.000000 0.000001 0.344926 0.005052 0.005055 0.685948 19 H -0.000275 0.007917 0.005511 0.363412 -0.045553 0.000721 20 H 0.000014 -0.000512 0.005512 -0.045548 0.363412 0.000721 21 H 0.000000 -0.000001 0.370047 0.005088 0.005083 -0.067649 22 O -0.000001 -0.000004 0.265658 -0.040894 0.232650 -0.050466 23 O -0.000024 0.000142 0.265679 0.232652 -0.040898 -0.050472 19 20 21 22 23 1 C 0.001566 -0.025382 0.000223 -0.020449 -0.000064 2 H -0.000045 0.000006 0.000003 0.000695 -0.000014 3 C 0.001156 -0.000241 -0.000027 0.001623 0.002498 4 H 0.000012 -0.000105 0.000088 0.000455 -0.000013 5 C -0.000242 0.001155 -0.000027 0.002491 0.001626 6 H -0.000105 0.000012 0.000087 -0.000013 0.000455 7 C -0.025387 0.001566 0.000223 -0.000062 -0.020441 8 H 0.000007 -0.000045 0.000003 -0.000014 0.000694 9 C 0.000178 -0.002061 -0.000003 0.000367 0.000172 10 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 11 H -0.000510 0.007907 -0.000001 0.000142 -0.000004 12 C -0.002071 0.000176 -0.000003 0.000171 0.000366 13 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 14 H 0.007917 -0.000512 -0.000001 -0.000004 0.000142 15 C 0.005511 0.005512 0.370047 0.265658 0.265679 16 C 0.363412 -0.045548 0.005088 -0.040894 0.232652 17 C -0.045553 0.363412 0.005083 0.232650 -0.040898 18 H 0.000721 0.000721 -0.067649 -0.050466 -0.050472 19 H 0.566945 -0.000242 -0.000316 0.002094 -0.034864 20 H -0.000242 0.566948 -0.000316 -0.034867 0.002096 21 H -0.000316 -0.000316 0.603084 -0.034084 -0.034083 22 O 0.002094 -0.034867 -0.034084 8.198895 -0.046012 23 O -0.034864 0.002096 -0.034083 -0.046012 8.198836 Mulliken charges: 1 1 C -0.147907 2 H 0.124728 3 C -0.101612 4 H 0.123297 5 C -0.101581 6 H 0.123298 7 C -0.147907 8 H 0.124719 9 C -0.278296 10 H 0.149031 11 H 0.127350 12 C -0.278292 13 H 0.149022 14 H 0.127339 15 C 0.207928 16 C 0.078415 17 C 0.078409 18 H 0.126017 19 H 0.160075 20 H 0.160067 21 H 0.152577 22 O -0.478352 23 O -0.478325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023179 3 C 0.021685 5 C 0.021717 7 C -0.023189 9 C -0.001915 12 C -0.001931 15 C 0.486523 16 C 0.238489 17 C 0.238476 22 O -0.478352 23 O -0.478325 Electronic spatial extent (au): = 1485.1531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0002 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5579 YY= -66.3031 ZZ= -62.1437 XY= -0.0011 XZ= 2.8245 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3016 ZZ= 1.8579 XY= -0.0011 XZ= 2.8245 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7685 YYY= -0.0013 ZZZ= -0.9043 XYY= -4.0792 XXY= -0.0022 XXZ= 0.4502 XZZ= 11.0206 YZZ= -0.0007 YYZ= -2.8064 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8801 YYYY= -453.5202 ZZZZ= -374.8253 XXXY= -0.0076 XXXZ= 18.8575 YYYX= 0.0015 YYYZ= -0.0004 ZZZX= 10.3956 ZZZY= -0.0051 XXYY= -281.2180 XXZZ= -255.2249 YYZZ= -134.5013 XXYZ= 0.0063 YYXZ= 1.1867 ZZXY= -0.0007 N-N= 6.491467232982D+02 E-N=-2.463401163967D+03 KE= 4.958692616485D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168153 29.026254 2 O -19.168144 29.026365 3 O -10.286021 15.888300 4 O -10.237380 15.880866 5 O -10.236772 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887770 8 O -10.184998 15.891171 9 O -10.184982 15.885244 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102112 2.290473 13 O -1.006408 2.783780 14 O -0.830583 1.393775 15 O -0.761100 1.732920 16 O -0.735993 1.473513 17 O -0.729958 1.511905 18 O -0.641462 1.871427 19 O -0.607852 1.696787 20 O -0.606735 1.505103 21 O -0.585295 1.405904 22 O -0.528810 1.344189 23 O -0.500668 1.235632 24 O -0.494693 0.988544 25 O -0.470843 1.372457 26 O -0.453095 1.129748 27 O -0.451443 1.558026 28 O -0.439880 1.455851 29 O -0.408474 1.373779 30 O -0.397517 1.222880 31 O -0.388484 1.335237 32 O -0.379533 1.738009 33 O -0.362681 1.577189 34 O -0.351211 2.030574 35 O -0.345828 1.372147 36 O -0.328506 2.080179 37 O -0.322522 1.474523 38 O -0.317248 1.376123 39 O -0.274651 1.485671 40 O -0.196482 1.364453 41 O -0.190514 1.731294 42 V -0.004621 1.485931 43 V 0.015432 1.609503 44 V 0.081001 0.915248 45 V 0.109309 1.687705 46 V 0.112676 1.183780 47 V 0.119648 0.934078 48 V 0.130578 1.027784 49 V 0.133834 1.168589 50 V 0.145661 1.769705 51 V 0.154506 1.476265 52 V 0.169647 1.340487 53 V 0.171653 1.165915 54 V 0.175191 1.480766 55 V 0.180018 1.674022 56 V 0.197235 1.280002 57 V 0.202998 1.210211 58 V 0.212504 2.247401 59 V 0.242897 1.377376 60 V 0.243186 1.426340 61 V 0.247894 1.298378 62 V 0.305768 1.659867 63 V 0.317429 1.461581 64 V 0.328672 1.784374 65 V 0.375843 2.420560 66 V 0.435524 1.974851 67 V 0.470780 1.836055 68 V 0.482677 1.849512 69 V 0.487318 1.723814 70 V 0.505734 1.943508 71 V 0.530407 2.089366 72 V 0.534095 2.108538 73 V 0.546821 2.682771 74 V 0.570173 2.010616 75 V 0.573648 2.105150 76 V 0.582500 1.892961 77 V 0.582920 2.333109 78 V 0.605967 2.037488 79 V 0.626447 1.941500 80 V 0.646684 2.544752 81 V 0.651716 2.585746 82 V 0.680282 2.396477 83 V 0.691772 2.207478 84 V 0.725477 2.419978 85 V 0.738149 2.502919 86 V 0.747111 2.102219 87 V 0.763056 2.595397 88 V 0.804860 2.689966 89 V 0.813032 2.493376 90 V 0.824737 2.636194 91 V 0.835675 2.550312 92 V 0.847813 2.543843 93 V 0.849115 2.717459 94 V 0.859110 2.467557 95 V 0.866605 2.758926 96 V 0.882295 2.477127 97 V 0.888054 2.763388 98 V 0.891083 2.716566 99 V 0.897249 2.421032 100 V 0.904017 2.640432 101 V 0.919500 2.645883 102 V 0.950550 2.581711 103 V 0.962276 2.723167 104 V 0.973369 2.502719 105 V 0.985606 2.701676 106 V 1.011358 2.626939 107 V 1.053434 2.444102 108 V 1.076109 2.863447 109 V 1.120441 2.670269 110 V 1.129667 2.448817 111 V 1.140317 2.491330 112 V 1.148101 2.912355 113 V 1.199617 2.731542 114 V 1.202986 2.410115 115 V 1.251518 2.443003 116 V 1.289969 2.614441 117 V 1.314331 3.088410 118 V 1.329324 2.513761 119 V 1.399920 2.550920 120 V 1.415031 2.593789 121 V 1.441398 2.613806 122 V 1.462979 2.614747 123 V 1.486730 2.665660 124 V 1.533139 2.751279 125 V 1.563850 2.815577 126 V 1.584150 2.784673 127 V 1.629000 2.826458 128 V 1.644018 2.794660 129 V 1.679862 2.875109 130 V 1.732421 2.883858 131 V 1.746846 2.873356 132 V 1.759803 3.108719 133 V 1.792155 3.008158 134 V 1.857996 3.081154 135 V 1.870897 3.167621 136 V 1.893805 3.375219 137 V 1.898639 3.266059 138 V 1.944173 3.272842 139 V 1.961283 3.454040 140 V 1.963133 3.439889 141 V 1.988868 3.731238 142 V 2.013151 3.677588 143 V 2.015457 3.676344 144 V 2.023242 3.500482 145 V 2.059247 3.569058 146 V 2.077816 3.498393 147 V 2.098815 3.469762 148 V 2.113567 3.535452 149 V 2.181241 3.674418 150 V 2.183735 3.631585 151 V 2.237839 3.551383 152 V 2.261893 3.625862 153 V 2.278209 3.580886 154 V 2.279622 3.533973 155 V 2.316282 3.724468 156 V 2.318614 3.591512 157 V 2.372397 3.754115 158 V 2.414590 3.847199 159 V 2.448601 3.809390 160 V 2.459890 3.794914 161 V 2.464065 3.874428 162 V 2.482327 3.840158 163 V 2.510888 4.035293 164 V 2.550415 3.953382 165 V 2.590781 4.382872 166 V 2.633657 4.414808 167 V 2.648744 4.252939 168 V 2.674127 4.230532 169 V 2.691906 4.389538 170 V 2.701508 4.314839 171 V 2.754752 4.306801 172 V 2.767597 4.287630 173 V 2.803456 4.638527 174 V 2.888675 4.501859 175 V 2.896741 4.660061 176 V 2.943393 4.756895 177 V 3.132755 4.935385 178 V 3.137584 4.878578 179 V 4.011889 10.923905 180 V 4.124314 10.774049 181 V 4.127731 10.127402 182 V 4.223123 10.317913 183 V 4.288355 10.231825 184 V 4.360760 10.435619 185 V 4.379907 10.329738 186 V 4.448625 10.394568 187 V 4.509002 10.502704 188 V 4.603256 10.567477 189 V 4.870960 11.529685 Total kinetic energy from orbitals= 4.958692616485D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C9H12O2|DT2315|17-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-1.1083348616,1.3658643265,0.3582111327|H,-0.9713939925,2.44486640 2,0.3056568032|C,-0.7851664386,0.7053166872,1.5292345579|H,-0.31838943 83,1.2451110485,2.3492835517|C,-0.7846692636,-0.7061162734,1.529230767 2|H,-0.3175403023,-1.2455730662,2.3493002234|C,-1.1071967596,-1.366915 8368,0.3581688739|H,-0.9693461763,-2.4458049392,0.3056342104|C,-2.1162 130374,0.7778876141,-0.6074913415|H,-3.113579854,1.138248922,-0.320102 1912|H,-1.9457342526,1.1711582877,-1.618716665|C,-2.115241539,-0.77977 47512,-0.6078594818|H,-3.1123497833,-1.1415141384,-0.3213075987|H,-1.9 436223645,-1.1723778323,-1.6191579714|C,2.5787204536,0.0016398726,0.17 32367374|C,0.7168374157,-0.6913765846,-0.871280794|C,0.7160039273,0.69 20250717,-0.8715663221|H,3.4675512263,0.0018631425,-0.4824781451|H,0.3 891745571,-1.3462766815,-1.6670034707|H,0.387426265,1.3461769978,-1.66 75285613|H,2.8771014294,0.0021279931,1.2253125625|O,1.7798556168,1.145 2224936,-0.0950676352|O,1.7810651723,-1.1428867561,-0.0943962423||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=7.012e-009|RMSF=4. 371e-006|Dipole=-0.0624241,-0.0002061,-0.4248437|Quadrupole=0.4508707, -1.7111521,1.2602814,0.0009848,2.1265824,0.0022757|PG=C01 [X(C9H12O2)] ||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 42 minutes 55.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 13:51:21 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1083348616,1.3658643265,0.3582111327 H,0,-0.9713939925,2.444866402,0.3056568032 C,0,-0.7851664386,0.7053166872,1.5292345579 H,0,-0.3183894383,1.2451110485,2.3492835517 C,0,-0.7846692636,-0.7061162734,1.5292307672 H,0,-0.3175403023,-1.2455730662,2.3493002234 C,0,-1.1071967596,-1.3669158368,0.3581688739 H,0,-0.9693461763,-2.4458049392,0.3056342104 C,0,-2.1162130374,0.7778876141,-0.6074913415 H,0,-3.113579854,1.138248922,-0.3201021912 H,0,-1.9457342526,1.1711582877,-1.618716665 C,0,-2.115241539,-0.7797747512,-0.6078594818 H,0,-3.1123497833,-1.1415141384,-0.3213075987 H,0,-1.9436223645,-1.1723778323,-1.6191579714 C,0,2.5787204536,0.0016398726,0.1732367374 C,0,0.7168374157,-0.6913765846,-0.871280794 C,0,0.7160039273,0.6920250717,-0.8715663221 H,0,3.4675512263,0.0018631425,-0.4824781451 H,0,0.3891745571,-1.3462766815,-1.6670034707 H,0,0.387426265,1.3461769978,-1.6675285613 H,0,2.8771014294,0.0021279931,1.2253125625 O,0,1.7798556168,1.1452224936,-0.0950676352 O,0,1.7810651723,-1.1428867561,-0.0943962423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5146 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.301 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4114 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0871 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.3011 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0987 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1045 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0936 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3928 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0011 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.949 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 99.4784 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 120.6653 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 97.3206 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 94.1944 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.1319 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.5404 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 119.7625 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 119.7617 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.5418 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.1299 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 118.9996 calculate D2E/DX2 analytically ! ! A14 A(5,7,12) 120.6727 calculate D2E/DX2 analytically ! ! A15 A(5,7,16) 97.3138 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.948 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 99.4823 calculate D2E/DX2 analytically ! ! A18 A(12,7,16) 94.1857 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 108.0562 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 110.1657 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.8259 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3245 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.1844 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9622 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 112.8246 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 108.0604 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 110.1636 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1843 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9634 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3228 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5833 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.8923 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.8882 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.5597 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.5623 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.293 calculate D2E/DX2 analytically ! ! A37 A(7,16,17) 107.05 calculate D2E/DX2 analytically ! ! A38 A(7,16,19) 88.5774 calculate D2E/DX2 analytically ! ! A39 A(7,16,23) 102.2682 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2481 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9499 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.4629 calculate D2E/DX2 analytically ! ! A43 A(1,17,16) 107.0504 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 88.5867 calculate D2E/DX2 analytically ! ! A45 A(1,17,22) 102.2589 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2465 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9529 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.4604 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.836 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.84 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -5.4561 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -171.1604 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) -161.0063 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) 33.2893 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 99.6762 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -66.0282 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -67.0145 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 47.5585 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 172.1742 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 89.2457 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -156.1813 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -31.5656 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) -169.6836 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) -55.1106 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) 69.5051 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 178.2107 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) -53.056 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) 63.7361 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,16) 57.0778 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,20) -174.1889 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,22) -57.3968 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,16) -64.5916 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,20) 64.1417 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,22) -179.0662 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 165.7607 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0084 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0022 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -165.7501 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 171.1523 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,12) -33.2844 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,16) 66.0201 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 5.454 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,12) 161.0173 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,16) -99.6782 calculate D2E/DX2 analytically ! ! D35 D(5,7,12,9) 31.5149 calculate D2E/DX2 analytically ! ! D36 D(5,7,12,13) -89.2983 calculate D2E/DX2 analytically ! ! D37 D(5,7,12,14) 156.1295 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -172.2125 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 66.9743 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -47.5978 calculate D2E/DX2 analytically ! ! D41 D(16,7,12,9) -69.5437 calculate D2E/DX2 analytically ! ! D42 D(16,7,12,13) 169.6431 calculate D2E/DX2 analytically ! ! D43 D(16,7,12,14) 55.0709 calculate D2E/DX2 analytically ! ! D44 D(5,7,16,17) -57.1134 calculate D2E/DX2 analytically ! ! D45 D(5,7,16,19) 174.1551 calculate D2E/DX2 analytically ! ! D46 D(5,7,16,23) 57.3618 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) -178.2439 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,19) 53.0246 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,23) -63.7687 calculate D2E/DX2 analytically ! ! D50 D(12,7,16,17) 64.5607 calculate D2E/DX2 analytically ! ! D51 D(12,7,16,19) -64.1708 calculate D2E/DX2 analytically ! ! D52 D(12,7,16,23) 179.0358 calculate D2E/DX2 analytically ! ! D53 D(1,9,12,7) 0.034 calculate D2E/DX2 analytically ! ! D54 D(1,9,12,13) 120.2039 calculate D2E/DX2 analytically ! ! D55 D(1,9,12,14) -124.1424 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -120.1316 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0383 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 115.692 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 124.2133 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -115.6168 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0369 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 102.1815 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -136.1279 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -17.2612 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -102.1766 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 136.1337 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 17.2687 calculate D2E/DX2 analytically ! ! D68 D(7,16,17,1) 0.0205 calculate D2E/DX2 analytically ! ! D69 D(7,16,17,20) -101.5618 calculate D2E/DX2 analytically ! ! D70 D(7,16,17,22) 109.9061 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,1) 101.5909 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0085 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -148.5235 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,1) -109.8743 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 148.5434 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0113 calculate D2E/DX2 analytically ! ! D77 D(7,16,23,15) -123.803 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -10.7292 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 141.6163 calculate D2E/DX2 analytically ! ! D80 D(1,17,22,15) 123.7818 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 10.7108 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -141.6323 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108335 1.365864 0.358211 2 1 0 -0.971394 2.444866 0.305657 3 6 0 -0.785166 0.705317 1.529235 4 1 0 -0.318389 1.245111 2.349284 5 6 0 -0.784669 -0.706116 1.529231 6 1 0 -0.317540 -1.245573 2.349300 7 6 0 -1.107197 -1.366916 0.358169 8 1 0 -0.969346 -2.445805 0.305634 9 6 0 -2.116213 0.777888 -0.607491 10 1 0 -3.113580 1.138249 -0.320102 11 1 0 -1.945734 1.171158 -1.618717 12 6 0 -2.115242 -0.779775 -0.607859 13 1 0 -3.112350 -1.141514 -0.321308 14 1 0 -1.943622 -1.172378 -1.619158 15 6 0 2.578720 0.001640 0.173237 16 6 0 0.716837 -0.691377 -0.871281 17 6 0 0.716004 0.692025 -0.871566 18 1 0 3.467551 0.001863 -0.482478 19 1 0 0.389175 -1.346277 -1.667003 20 1 0 0.387426 1.346177 -1.667529 21 1 0 2.877101 0.002128 1.225313 22 8 0 1.779856 1.145222 -0.095068 23 8 0 1.781065 -1.142887 -0.094396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088926 0.000000 3 C 1.382771 2.134914 0.000000 4 H 2.145452 2.458096 1.087078 0.000000 5 C 2.401905 3.385364 1.411433 2.167301 0.000000 6 H 3.377780 4.268881 2.167292 2.490684 1.087077 7 C 2.732780 3.814562 2.401925 3.377786 1.382775 8 H 3.814565 4.890672 3.385364 4.268853 2.134903 9 C 1.514634 2.218844 2.518442 3.491846 2.922475 10 H 2.129067 2.586075 3.004827 3.866540 3.499363 11 H 2.155781 2.504972 3.387259 4.289376 3.844711 12 C 2.559477 3.541357 2.922630 4.009181 2.518532 13 H 3.280971 4.223612 3.500153 4.542494 3.005355 14 H 3.324209 4.211246 3.844494 4.922821 3.387170 15 C 3.935696 4.311636 3.694540 3.830750 3.694865 16 C 3.012498 3.751177 3.157411 3.897911 2.831465 17 C 2.301005 2.702891 2.831525 3.427790 3.157633 18 H 4.848298 5.127734 4.756831 4.888546 4.757057 19 H 3.701316 4.485008 3.975431 4.831821 3.464625 20 H 2.518196 2.635711 3.464819 4.079604 3.975548 21 H 4.300621 4.650124 3.741530 3.608252 3.741997 22 O 2.931858 3.069044 3.067770 3.222959 3.555642 23 O 3.853222 4.539609 3.554937 4.010214 3.067560 6 7 8 9 10 6 H 0.000000 7 C 2.145434 0.000000 8 H 2.458044 1.088928 0.000000 9 C 4.009019 2.559452 3.541369 0.000000 10 H 4.541603 3.280469 4.223118 1.098724 0.000000 11 H 4.923085 3.324612 4.211755 1.098318 1.746810 12 C 3.491918 1.514629 2.218829 1.557663 2.181352 13 H 3.867032 2.129116 2.585864 2.181351 2.279764 14 H 4.289308 2.155754 2.505126 2.203813 2.897472 15 C 3.831334 3.936131 4.312342 4.822292 5.825594 16 C 3.427713 2.301087 2.703028 3.202264 4.280587 17 C 3.898266 3.012565 3.751291 2.845797 3.894732 18 H 4.888966 4.848563 5.128183 5.638818 6.680496 19 H 4.079250 2.518110 2.635496 3.451320 4.500700 20 H 4.832086 3.701111 4.484789 2.777560 3.757105 21 H 3.609133 4.301262 4.651166 5.375329 6.290258 22 O 4.011223 3.853743 4.540281 3.946754 4.898612 23 O 3.222785 2.932075 3.069590 4.375091 5.404819 11 12 13 14 15 11 H 0.000000 12 C 2.203793 0.000000 13 H 2.897018 1.098723 0.000000 14 H 2.343537 1.098324 1.746795 0.000000 15 C 5.004954 4.822240 5.825775 5.004256 0.000000 16 C 3.334214 2.845677 3.894582 2.805125 2.244526 17 C 2.805825 3.201826 4.280297 3.332942 2.244540 18 H 5.653490 5.638639 6.680448 5.652582 1.104528 19 H 3.433891 2.777555 3.756794 2.339759 3.161878 20 H 2.340225 3.450495 4.499928 3.432091 3.161956 21 H 5.719692 5.375442 6.290745 5.719253 1.093570 22 O 4.025196 4.374969 5.405000 4.643104 1.420547 23 O 4.644071 3.946733 4.898673 4.024806 1.420501 16 17 18 19 20 16 C 0.000000 17 C 1.383402 0.000000 18 H 2.863246 2.863342 0.000000 19 H 1.081403 2.212287 3.563283 0.000000 20 H 2.212272 1.081404 3.563523 2.692454 0.000000 21 H 3.089238 3.089207 1.806981 4.046414 4.046416 22 O 2.259560 1.392881 2.075012 3.257690 2.109947 23 O 1.392836 2.259480 2.074921 2.109934 3.257670 21 22 23 21 H 0.000000 22 O 2.062527 0.000000 23 O 2.062519 2.288110 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102602 1.366343 0.287300 2 1 0 -0.963580 2.445276 0.238951 3 6 0 -0.813466 0.705336 1.466930 4 1 0 -0.370032 1.244666 2.300134 5 6 0 -0.813797 -0.706097 1.466594 6 1 0 -0.370645 -1.246018 2.299563 7 6 0 -1.103066 -1.366437 0.286619 8 1 0 -0.964401 -2.445396 0.237786 9 6 0 -2.082775 0.779185 -0.706995 10 1 0 -3.087746 1.140073 -0.448178 11 1 0 -1.883196 1.172586 -1.712831 12 6 0 -2.082707 -0.778477 -0.707718 13 1 0 -3.087819 -1.139690 -0.449908 14 1 0 -1.882446 -1.170951 -1.713787 15 6 0 2.587436 -0.000026 0.207584 16 6 0 0.755802 -0.691699 -0.889960 17 6 0 0.755789 0.691703 -0.889930 18 1 0 3.494669 -0.000180 -0.422425 19 1 0 0.450662 -1.346222 -1.694895 20 1 0 0.450508 1.346232 -1.694808 21 1 0 2.855586 0.000044 1.267768 22 8 0 1.797248 1.144092 -0.083192 23 8 0 1.797096 -1.144018 -0.083048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534049 0.9990677 0.9274450 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.083615427963 2.582014523991 0.542918474438 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.083615427963 2.582014523991 0.542918474438 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.083615427963 2.582014523991 0.542918474438 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.083615427963 2.582014523991 0.542918474438 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -1.820902663563 4.620901715390 0.451552508887 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -1.820902663563 4.620901715390 0.451552508887 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.537228203167 1.332892217577 2.772096255366 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 8 SP 3 bf 19 - 22 -1.537228203167 1.332892217577 2.772096255366 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 9 SP 1 bf 23 - 26 -1.537228203167 1.332892217577 2.772096255366 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.537228203167 1.332892217577 2.772096255366 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.699259860140 2.352077782988 4.346623712259 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -0.699259860140 2.352077782988 4.346623712259 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.537853162601 -1.334329549482 2.771460936674 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 14 SP 3 bf 36 - 39 -1.537853162601 -1.334329549482 2.771460936674 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 15 SP 1 bf 40 - 43 -1.537853162601 -1.334329549482 2.771460936674 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.537853162601 -1.334329549482 2.771460936674 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.700417232779 -2.354633085155 4.345545200052 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.700417232779 -2.354633085155 4.345545200052 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -2.084492087867 -2.582191779858 0.541631916183 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 -2.084492087867 -2.582191779858 0.541631916183 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 -2.084492087867 -2.582191779858 0.541631916183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -2.084492087867 -2.582191779858 0.541631916183 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.822453591212 -4.621128143481 0.449350819797 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.822453591212 -4.621128143481 0.449350819797 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.935874102553 1.472447127691 -1.336026999456 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.935874102553 1.472447127691 -1.336026999456 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.935874102553 1.472447127691 -1.336026999456 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.935874102553 1.472447127691 -1.336026999456 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -5.834994869833 2.154425148420 -0.846933875019 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -5.834994869833 2.154425148420 -0.846933875019 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.558723836194 2.215866759814 -3.236781007445 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.558723836194 2.215866759814 -3.236781007445 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.935745450751 -1.471108485376 -1.337392770295 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 34 SP 3 bf 89 - 92 -3.935745450751 -1.471108485376 -1.337392770295 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 35 SP 1 bf 93 - 96 -3.935745450751 -1.471108485376 -1.337392770295 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.935745450751 -1.471108485376 -1.337392770295 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.835132817974 -2.153702670858 -0.850202346417 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.835132817974 -2.153702670858 -0.850202346417 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.557308077335 -2.212775971254 -3.238588036052 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.557308077335 -2.212775971254 -3.238588036052 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.889545945974 -0.000049306187 0.392276668049 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 42 SP 3 bf 108 - 111 4.889545945974 -0.000049306187 0.392276668049 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 43 SP 1 bf 112 - 115 4.889545945974 -0.000049306187 0.392276668049 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.889545945974 -0.000049306187 0.392276668049 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428259249028 -1.307121493332 -1.681780731085 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.428259249028 -1.307121493332 -1.681780731085 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.428259249028 -1.307121493332 -1.681780731085 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428259249028 -1.307121493332 -1.681780731085 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.428233508014 1.307129298251 -1.681723119266 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 C17 Shell 50 SP 3 bf 138 - 141 1.428233508014 1.307129298251 -1.681723119266 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 C17 Shell 51 SP 1 bf 142 - 145 1.428233508014 1.307129298251 -1.681723119266 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.428233508014 1.307129298251 -1.681723119266 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.603966465265 -0.000340493841 -0.798268483243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.603966465265 -0.000340493841 -0.798268483243 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851627645754 -2.543991811120 -3.202886950222 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851627645754 -2.543991811120 -3.202886950222 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.851337674651 2.544009426829 -3.202723802838 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.851337674651 2.544009426829 -3.202723802838 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 5.396276329065 0.000083883387 2.395734394421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 5.396276329065 0.000083883387 2.395734394421 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396306426561 2.162019816744 -0.157209985653 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 O22 Shell 62 SP 3 bf 161 - 164 3.396306426561 2.162019816744 -0.157209985653 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 O22 Shell 63 SP 1 bf 165 - 168 3.396306426561 2.162019816744 -0.157209985653 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396306426561 2.162019816744 -0.157209985653 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396018976640 -2.161880799340 -0.156938254076 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 O23 Shell 66 SP 3 bf 176 - 179 3.396018976640 -2.161880799340 -0.156938254076 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 O23 Shell 67 SP 1 bf 180 - 183 3.396018976640 -2.161880799340 -0.156938254076 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396018976640 -2.161880799340 -0.156938254076 0.8000000000D+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 649.1467232982 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: "H:\Y3\TS\Exercise 2\TS\endo\Endo_TSberry_B3LYP.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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586536 A.U. after 1 cycles NFock= 1 Conv=0.62D-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 6.57D+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. 57 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= 6.80D-13 9.45D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.48D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56385 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85800 1.87090 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11357 2.18124 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01189 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 2 2S 0.00004 -0.00013 0.00008 -0.00040 0.00093 3 2PX 0.00000 0.00005 0.00004 -0.00006 0.00005 4 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 5 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 6 3S -0.00047 0.00092 -0.00054 0.00143 -0.00418 7 3PX -0.00004 -0.00014 -0.00018 0.00077 -0.00116 8 3PY 0.00022 -0.00036 0.00038 -0.00028 0.00133 9 3PZ -0.00001 -0.00032 -0.00029 -0.00005 -0.00027 10 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 13 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 14 4XZ -0.00001 0.00001 -0.00002 -0.00008 0.00009 15 4YZ 0.00000 0.00002 0.00002 0.00000 -0.00001 16 2 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 17 2S -0.00003 0.00006 -0.00012 -0.00010 0.00006 18 3 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 19 2S -0.00006 0.00005 -0.00003 -0.00021 0.00032 20 2PX -0.00002 0.00006 -0.00004 -0.00009 0.00005 21 2PY -0.00001 0.00001 0.00001 0.00005 0.00003 22 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 23 3S 0.00078 -0.00057 0.00056 0.00021 -0.00042 24 3PX 0.00007 -0.00007 0.00004 0.00015 -0.00041 25 3PY -0.00023 0.00017 0.00012 -0.00018 0.00110 26 3PZ -0.00023 0.00024 -0.00013 -0.00010 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0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24766 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23558 182 3PY 0.00000 0.27450 183 3PZ 0.00000 0.00000 0.33560 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60229 4 2PY 0.72575 5 2PZ 0.69714 6 3S 0.58679 7 3PX 0.33965 8 3PY 0.24544 9 3PZ 0.24621 10 4XX -0.01606 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 H 1S 0.53316 17 2S 0.34211 18 3 C 1S 1.99196 19 2S 0.70787 20 2PX 0.60698 21 2PY 0.74878 22 2PZ 0.72128 23 3S 0.49776 24 3PX 0.40281 25 3PY 0.20001 26 3PZ 0.21535 27 4XX -0.01974 28 4YY 0.00166 29 4ZZ 0.00313 30 4XY 0.00646 31 4XZ 0.00532 32 4YZ 0.01200 33 4 H 1S 0.53326 34 2S 0.34345 35 5 C 1S 1.99196 36 2S 0.70788 37 2PX 0.60695 38 2PY 0.74878 39 2PZ 0.72129 40 3S 0.49775 41 3PX 0.40282 42 3PY 0.20003 43 3PZ 0.21531 44 4XX -0.01975 45 4YY 0.00166 46 4ZZ 0.00312 47 4XY 0.00646 48 4XZ 0.00532 49 4YZ 0.01200 50 6 H 1S 0.53326 51 2S 0.34344 52 7 C 1S 1.99262 53 2S 0.70375 54 2PX 0.60224 55 2PY 0.72573 56 2PZ 0.69721 57 3S 0.58678 58 3PX 0.33976 59 3PY 0.24541 60 3PZ 0.24615 61 4XX -0.01607 62 4YY 0.01166 63 4ZZ -0.00554 64 4XY 0.00345 65 4XZ 0.00783 66 4YZ 0.00693 67 8 H 1S 0.53316 68 2S 0.34212 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70886 72 2PY 0.68425 73 2PZ 0.71025 74 3S 0.58577 75 3PX 0.31161 76 3PY 0.27243 77 3PZ 0.30474 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00713 82 4XZ 0.00536 83 4YZ 0.00752 84 10 H 1S 0.52925 85 2S 0.32172 86 11 H 1S 0.53342 87 2S 0.33923 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70887 91 2PY 0.68424 92 2PZ 0.71023 93 3S 0.58576 94 3PX 0.31162 95 3PY 0.27241 96 3PZ 0.30476 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00463 100 4XY 0.00714 101 4XZ 0.00535 102 4YZ 0.00751 103 13 H 1S 0.52925 104 2S 0.32173 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67633 110 2PY 0.53364 111 2PZ 0.77481 112 3S 0.44897 113 3PX 0.18881 114 3PY 0.10122 115 3PZ 0.28844 116 4XX 0.00762 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01632 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75457 126 2PZ 0.64392 127 3S 0.48906 128 3PX 0.27375 129 3PY 0.17607 130 3PZ 0.24777 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00146 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60644 140 2PY 0.75457 141 2PZ 0.64391 142 3S 0.48908 143 3PX 0.27371 144 3PY 0.17607 145 3PZ 0.24782 146 4XX -0.00673 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01212 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54065 153 2S 0.33333 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54105 159 2S 0.30638 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90461 163 2PY 0.96621 164 2PZ 1.04404 165 3S 1.01132 166 3PX 0.48634 167 3PY 0.56109 168 3PZ 0.60068 169 4XX 0.00298 170 4YY -0.00141 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89848 177 2PX 0.90464 178 2PY 0.96626 179 2PZ 1.04400 180 3S 1.01129 181 3PX 0.48634 182 3PY 0.56110 183 3PZ 0.60063 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996763 0.361730 0.567547 -0.049077 -0.040455 0.005863 2 H 0.361730 0.610151 -0.038392 -0.007911 0.007059 -0.000146 3 C 0.567547 -0.038392 4.863783 0.366955 0.513836 -0.050072 4 H -0.049077 -0.007911 0.366955 0.612035 -0.050070 -0.007056 5 C -0.040455 0.007059 0.513836 -0.050070 4.863705 0.366953 6 H 0.005863 -0.000146 -0.050072 -0.007056 0.366953 0.612036 7 C -0.023077 0.000197 -0.040451 0.005862 0.567577 -0.049074 8 H 0.000197 -0.000003 0.007059 -0.000146 -0.038390 -0.007911 9 C 0.371228 -0.053189 -0.024796 0.005622 -0.030111 -0.000116 10 H -0.034294 -0.000540 -0.005811 -0.000064 0.001829 -0.000002 11 H -0.037700 -0.001214 0.003491 -0.000185 0.000899 0.000016 12 C -0.035085 0.005215 -0.030123 -0.000116 -0.024795 0.005622 13 H 0.002208 -0.000109 0.001825 -0.000002 -0.005801 -0.000064 14 H 0.001626 -0.000165 0.000900 0.000016 0.003488 -0.000185 15 C 0.001062 -0.000074 0.002094 0.000109 0.002092 0.000109 16 C -0.005096 0.000944 -0.027142 0.000247 -0.014277 0.000046 17 C 0.108677 -0.008927 -0.014275 0.000047 -0.027133 0.000247 18 H -0.000104 0.000000 0.000173 0.000002 0.000173 0.000002 19 H 0.001566 -0.000045 0.001156 0.000012 -0.000242 -0.000105 20 H -0.025382 0.000006 -0.000241 -0.000105 0.001155 0.000012 21 H 0.000223 0.000003 -0.000027 0.000088 -0.000027 0.000087 22 O -0.020449 0.000695 0.001623 0.000455 0.002491 -0.000013 23 O -0.000064 -0.000014 0.002498 -0.000013 0.001626 0.000455 7 8 9 10 11 12 1 C -0.023077 0.000197 0.371228 -0.034294 -0.037700 -0.035085 2 H 0.000197 -0.000003 -0.053189 -0.000540 -0.001214 0.005215 3 C -0.040451 0.007059 -0.024796 -0.005811 0.003491 -0.030123 4 H 0.005862 -0.000146 0.005622 -0.000064 -0.000185 -0.000116 5 C 0.567577 -0.038390 -0.030111 0.001829 0.000899 -0.024795 6 H -0.049074 -0.007911 -0.000116 -0.000002 0.000016 0.005622 7 C 4.996725 0.361725 -0.035097 0.002202 0.001632 0.371250 8 H 0.361725 0.610163 0.005215 -0.000109 -0.000165 -0.053193 9 C -0.035097 0.005215 5.075081 0.368642 0.356919 0.329147 10 H 0.002202 -0.000109 0.368642 0.601472 -0.043446 -0.035155 11 H 0.001632 -0.000165 0.356919 -0.043446 0.625226 -0.028746 12 C 0.371250 -0.053193 0.329147 -0.035155 -0.028746 5.075084 13 H -0.034285 -0.000544 -0.035153 -0.010679 0.004709 0.368640 14 H -0.037718 -0.001208 -0.028742 0.004713 -0.011487 0.356902 15 C 0.001062 -0.000074 0.000003 0.000000 -0.000011 0.000003 16 C 0.108681 -0.008924 -0.008678 0.000388 0.000464 -0.016325 17 C -0.005101 0.000944 -0.016336 0.002106 -0.005284 -0.008676 18 H -0.000104 0.000000 0.000003 0.000000 0.000001 0.000003 19 H -0.025387 0.000007 0.000178 0.000014 -0.000510 -0.002071 20 H 0.001566 -0.000045 -0.002061 -0.000275 0.007907 0.000176 21 H 0.000223 0.000003 -0.000003 0.000000 -0.000001 -0.000003 22 O -0.000062 -0.000014 0.000367 -0.000024 0.000142 0.000171 23 O -0.020441 0.000694 0.000172 -0.000001 -0.000004 0.000366 13 14 15 16 17 18 1 C 0.002208 0.001626 0.001062 -0.005096 0.108677 -0.000104 2 H -0.000109 -0.000165 -0.000074 0.000944 -0.008927 0.000000 3 C 0.001825 0.000900 0.002094 -0.027142 -0.014275 0.000173 4 H -0.000002 0.000016 0.000109 0.000247 0.000047 0.000002 5 C -0.005801 0.003488 0.002092 -0.014277 -0.027133 0.000173 6 H -0.000064 -0.000185 0.000109 0.000046 0.000247 0.000002 7 C -0.034285 -0.037718 0.001062 0.108681 -0.005101 -0.000104 8 H -0.000544 -0.001208 -0.000074 -0.008924 0.000944 0.000000 9 C -0.035153 -0.028742 0.000003 -0.008678 -0.016336 0.000003 10 H -0.010679 0.004713 0.000000 0.000388 0.002106 0.000000 11 H 0.004709 -0.011487 -0.000011 0.000464 -0.005284 0.000001 12 C 0.368640 0.356902 0.000003 -0.016325 -0.008676 0.000003 13 H 0.601476 -0.043454 0.000000 0.002106 0.000388 0.000000 14 H -0.043454 0.625270 -0.000011 -0.005293 0.000464 0.000001 15 C 0.000000 -0.000011 4.653399 -0.062517 -0.062510 0.344926 16 C 0.002106 -0.005293 -0.062517 4.925812 0.511388 0.005052 17 C 0.000388 0.000464 -0.062510 0.511388 4.925819 0.005055 18 H 0.000000 0.000001 0.344926 0.005052 0.005055 0.685948 19 H -0.000275 0.007917 0.005511 0.363412 -0.045553 0.000721 20 H 0.000014 -0.000512 0.005512 -0.045548 0.363412 0.000721 21 H 0.000000 -0.000001 0.370047 0.005088 0.005083 -0.067649 22 O -0.000001 -0.000004 0.265658 -0.040894 0.232651 -0.050466 23 O -0.000024 0.000142 0.265679 0.232652 -0.040898 -0.050472 19 20 21 22 23 1 C 0.001566 -0.025382 0.000223 -0.020449 -0.000064 2 H -0.000045 0.000006 0.000003 0.000695 -0.000014 3 C 0.001156 -0.000241 -0.000027 0.001623 0.002498 4 H 0.000012 -0.000105 0.000088 0.000455 -0.000013 5 C -0.000242 0.001155 -0.000027 0.002491 0.001626 6 H -0.000105 0.000012 0.000087 -0.000013 0.000455 7 C -0.025387 0.001566 0.000223 -0.000062 -0.020441 8 H 0.000007 -0.000045 0.000003 -0.000014 0.000694 9 C 0.000178 -0.002061 -0.000003 0.000367 0.000172 10 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 11 H -0.000510 0.007907 -0.000001 0.000142 -0.000004 12 C -0.002071 0.000176 -0.000003 0.000171 0.000366 13 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 14 H 0.007917 -0.000512 -0.000001 -0.000004 0.000142 15 C 0.005511 0.005512 0.370047 0.265658 0.265679 16 C 0.363412 -0.045548 0.005088 -0.040894 0.232652 17 C -0.045553 0.363412 0.005083 0.232651 -0.040898 18 H 0.000721 0.000721 -0.067649 -0.050466 -0.050472 19 H 0.566944 -0.000242 -0.000316 0.002094 -0.034864 20 H -0.000242 0.566949 -0.000316 -0.034867 0.002096 21 H -0.000316 -0.000316 0.603084 -0.034084 -0.034083 22 O 0.002094 -0.034867 -0.034084 8.198895 -0.046012 23 O -0.034864 0.002096 -0.034083 -0.046012 8.198836 Mulliken charges: 1 1 C -0.147906 2 H 0.124728 3 C -0.101611 4 H 0.123297 5 C -0.101581 6 H 0.123298 7 C -0.147907 8 H 0.124719 9 C -0.278296 10 H 0.149031 11 H 0.127350 12 C -0.278292 13 H 0.149022 14 H 0.127339 15 C 0.207928 16 C 0.078413 17 C 0.078411 18 H 0.126017 19 H 0.160075 20 H 0.160067 21 H 0.152577 22 O -0.478352 23 O -0.478325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023178 3 C 0.021686 5 C 0.021716 7 C -0.023189 9 C -0.001915 12 C -0.001931 15 C 0.486523 16 C 0.238488 17 C 0.238478 22 O -0.478352 23 O -0.478325 APT charges: 1 1 C 0.096378 2 H -0.023338 3 C -0.068096 4 H 0.007984 5 C -0.068010 6 H 0.007987 7 C 0.096347 8 H -0.023358 9 C 0.094285 10 H -0.051922 11 H -0.045908 12 C 0.094289 13 H -0.051912 14 H -0.045919 15 C 0.812935 16 C 0.311544 17 C 0.311556 18 H -0.128393 19 H 0.010272 20 H 0.010293 21 H -0.052749 22 O -0.647116 23 O -0.647150 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073039 3 C -0.060111 5 C -0.060022 7 C 0.072989 9 C -0.003545 12 C -0.003542 15 C 0.631792 16 C 0.321817 17 C 0.321849 22 O -0.647116 23 O -0.647150 Electronic spatial extent (au): = 1485.1531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0002 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5579 YY= -66.3031 ZZ= -62.1437 XY= -0.0011 XZ= 2.8245 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3016 ZZ= 1.8579 XY= -0.0011 XZ= 2.8245 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7685 YYY= -0.0013 ZZZ= -0.9043 XYY= -4.0792 XXY= -0.0022 XXZ= 0.4502 XZZ= 11.0206 YZZ= -0.0006 YYZ= -2.8065 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8801 YYYY= -453.5202 ZZZZ= -374.8254 XXXY= -0.0076 XXXZ= 18.8574 YYYX= 0.0015 YYYZ= -0.0004 ZZZX= 10.3956 ZZZY= -0.0051 XXYY= -281.2180 XXZZ= -255.2249 YYZZ= -134.5013 XXYZ= 0.0063 YYXZ= 1.1867 ZZXY= -0.0008 N-N= 6.491467232982D+02 E-N=-2.463401160346D+03 KE= 4.958692606260D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168154 29.026255 2 O -19.168144 29.026364 3 O -10.286021 15.888300 4 O -10.237380 15.880866 5 O -10.236772 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887770 8 O -10.184998 15.891161 9 O -10.184982 15.885254 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290473 13 O -1.006408 2.783780 14 O -0.830583 1.393775 15 O -0.761100 1.732920 16 O -0.735993 1.473513 17 O -0.729958 1.511905 18 O -0.641462 1.871427 19 O -0.607852 1.696790 20 O -0.606735 1.505100 21 O -0.585295 1.405904 22 O -0.528810 1.344189 23 O -0.500668 1.235632 24 O -0.494693 0.988544 25 O -0.470843 1.372457 26 O -0.453095 1.129749 27 O -0.451443 1.558026 28 O -0.439880 1.455849 29 O -0.408473 1.373779 30 O -0.397517 1.222880 31 O -0.388484 1.335237 32 O -0.379533 1.738008 33 O -0.362681 1.577191 34 O -0.351211 2.030572 35 O -0.345828 1.372147 36 O -0.328506 2.080179 37 O -0.322521 1.474522 38 O -0.317248 1.376123 39 O -0.274651 1.485671 40 O -0.196482 1.364453 41 O -0.190514 1.731294 42 V -0.004621 1.485931 43 V 0.015432 1.609503 44 V 0.081001 0.915248 45 V 0.109309 1.687705 46 V 0.112676 1.183780 47 V 0.119648 0.934078 48 V 0.130578 1.027784 49 V 0.133834 1.168589 50 V 0.145661 1.769705 51 V 0.154506 1.476264 52 V 0.169647 1.340486 53 V 0.171653 1.165914 54 V 0.175191 1.480767 55 V 0.180018 1.674022 56 V 0.197235 1.280002 57 V 0.202998 1.210211 58 V 0.212504 2.247400 59 V 0.242897 1.377377 60 V 0.243186 1.426340 61 V 0.247894 1.298378 62 V 0.305768 1.659867 63 V 0.317429 1.461581 64 V 0.328672 1.784374 65 V 0.375843 2.420560 66 V 0.435524 1.974851 67 V 0.470780 1.836056 68 V 0.482677 1.849512 69 V 0.487318 1.723814 70 V 0.505734 1.943508 71 V 0.530408 2.089367 72 V 0.534095 2.108537 73 V 0.546821 2.682771 74 V 0.570173 2.010616 75 V 0.573648 2.105150 76 V 0.582500 1.892962 77 V 0.582920 2.333108 78 V 0.605967 2.037488 79 V 0.626447 1.941500 80 V 0.646684 2.544752 81 V 0.651716 2.585746 82 V 0.680282 2.396477 83 V 0.691772 2.207478 84 V 0.725477 2.419978 85 V 0.738149 2.502919 86 V 0.747111 2.102219 87 V 0.763056 2.595397 88 V 0.804860 2.689966 89 V 0.813032 2.493376 90 V 0.824737 2.636194 91 V 0.835675 2.550312 92 V 0.847813 2.543842 93 V 0.849115 2.717459 94 V 0.859110 2.467557 95 V 0.866605 2.758926 96 V 0.882295 2.477127 97 V 0.888054 2.763388 98 V 0.891083 2.716566 99 V 0.897249 2.421032 100 V 0.904017 2.640432 101 V 0.919500 2.645883 102 V 0.950550 2.581711 103 V 0.962276 2.723167 104 V 0.973369 2.502719 105 V 0.985606 2.701676 106 V 1.011358 2.626938 107 V 1.053434 2.444102 108 V 1.076109 2.863447 109 V 1.120441 2.670270 110 V 1.129667 2.448816 111 V 1.140317 2.491330 112 V 1.148101 2.912355 113 V 1.199617 2.731542 114 V 1.202986 2.410115 115 V 1.251518 2.443003 116 V 1.289969 2.614441 117 V 1.314331 3.088409 118 V 1.329324 2.513761 119 V 1.399920 2.550920 120 V 1.415031 2.593789 121 V 1.441398 2.613806 122 V 1.462979 2.614747 123 V 1.486730 2.665660 124 V 1.533139 2.751279 125 V 1.563850 2.815577 126 V 1.584150 2.784673 127 V 1.629000 2.826458 128 V 1.644018 2.794660 129 V 1.679862 2.875109 130 V 1.732421 2.883858 131 V 1.746846 2.873356 132 V 1.759803 3.108719 133 V 1.792155 3.008158 134 V 1.857996 3.081154 135 V 1.870897 3.167621 136 V 1.893805 3.375219 137 V 1.898639 3.266059 138 V 1.944173 3.272842 139 V 1.961283 3.454040 140 V 1.963133 3.439889 141 V 1.988868 3.731238 142 V 2.013151 3.677588 143 V 2.015457 3.676343 144 V 2.023242 3.500482 145 V 2.059247 3.569058 146 V 2.077816 3.498393 147 V 2.098815 3.469762 148 V 2.113567 3.535452 149 V 2.181241 3.674418 150 V 2.183735 3.631585 151 V 2.237839 3.551383 152 V 2.261893 3.625862 153 V 2.278209 3.580886 154 V 2.279622 3.533973 155 V 2.316282 3.724469 156 V 2.318614 3.591512 157 V 2.372397 3.754115 158 V 2.414591 3.847199 159 V 2.448601 3.809389 160 V 2.459890 3.794915 161 V 2.464065 3.874428 162 V 2.482327 3.840158 163 V 2.510888 4.035293 164 V 2.550415 3.953382 165 V 2.590781 4.382872 166 V 2.633657 4.414808 167 V 2.648744 4.252939 168 V 2.674127 4.230532 169 V 2.691906 4.389538 170 V 2.701508 4.314839 171 V 2.754752 4.306801 172 V 2.767597 4.287630 173 V 2.803456 4.638527 174 V 2.888675 4.501859 175 V 2.896741 4.660061 176 V 2.943393 4.756895 177 V 3.132755 4.935386 178 V 3.137584 4.878577 179 V 4.011889 10.923905 180 V 4.124314 10.774049 181 V 4.127731 10.127402 182 V 4.223124 10.317913 183 V 4.288355 10.231824 184 V 4.360761 10.435619 185 V 4.379907 10.329738 186 V 4.448625 10.394568 187 V 4.509003 10.502704 188 V 4.603256 10.567477 189 V 4.870960 11.529685 Total kinetic energy from orbitals= 4.958692606260D+02 Exact polarizability: 113.354 0.002 96.187 -1.769 0.001 95.221 Approx polarizability: 162.474 0.009 176.001 -16.890 0.004 166.127 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 --- -520.9260 -6.3521 -4.6802 -4.5422 -0.0004 0.0007 Low frequencies --- 0.0010 65.8869 111.0817 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1844819 6.7617566 5.4572120 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 -- -520.9260 65.8765 111.0810 Red. masses -- 7.0576 3.4204 2.2869 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5115 0.3409 1.2882 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 2 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 3 6 0.01 -0.06 0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 4 1 -0.20 0.00 0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 5 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 6 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 7 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 8 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 9 6 0.00 0.00 -0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 10 1 0.06 0.02 0.15 0.01 0.00 0.33 -0.01 0.00 0.08 11 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 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 -0.02 0.00 -0.02 0.00 0.11 0.00 -0.13 0.00 0.24 16 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 17 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 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 -0.03 0.00 -0.01 0.00 0.26 0.00 -0.55 0.00 0.35 22 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8490 162.6279 167.6172 Red. masses -- 4.4021 2.6032 4.6593 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0830 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 2 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 3 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 4 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 5 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 7 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 8 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 9 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 10 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 11 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 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 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 17 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 18 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 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 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 22 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 23 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 7 8 9 A A A Frequencies -- 232.5621 264.5672 391.1417 Red. masses -- 4.1727 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 2 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 3 6 -0.04 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 4 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 5 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 6 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 7 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 8 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 9 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 10 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 11 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 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 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 16 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 17 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 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 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 22 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 23 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 10 11 12 A A A Frequencies -- 527.5255 549.2861 582.5737 Red. masses -- 3.2829 5.4810 3.8357 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0237 0.0082 1.1339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 2 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 3 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 4 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 0.00 0.09 5 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 7 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 8 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 9 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 10 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 11 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 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 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 17 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 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 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 22 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 23 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 13 14 15 A A A Frequencies -- 597.3792 700.9924 744.6196 Red. masses -- 5.4916 1.1696 6.5799 Frc consts -- 1.1546 0.3386 2.1495 IR Inten -- 2.4055 19.8449 1.5311 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 2 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 3 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 4 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 5 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 7 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 8 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 9 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 10 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 11 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 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 0.02 0.06 14 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 16 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 17 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 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 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 22 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 23 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.1965 817.5833 818.3742 Red. masses -- 1.1467 1.6029 1.5535 Frc consts -- 0.4123 0.6313 0.6130 IR Inten -- 15.4378 0.9620 26.6070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 2 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.02 0.00 0.02 3 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 4 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.13 -0.05 0.00 5 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 6 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 -0.13 -0.05 0.00 7 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 8 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.02 0.00 -0.02 9 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 10 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 11 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 17 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 -0.40 -0.20 0.48 20 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 0.40 -0.20 -0.48 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 22 8 0.00 0.01 0.00 0.03 0.03 0.02 0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 -0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.5970 849.3859 866.8345 Red. masses -- 1.9908 1.6201 3.8480 Frc consts -- 0.8229 0.6887 1.7036 IR Inten -- 0.6364 1.7942 11.9637 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 2 1 0.17 0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 3 6 0.02 0.01 0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 4 1 0.09 -0.02 0.04 0.26 0.01 -0.19 0.14 -0.01 -0.05 5 6 0.02 -0.01 0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 6 1 0.09 0.02 0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 7 6 0.01 -0.07 0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 8 1 0.17 -0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 9 6 -0.02 0.12 -0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 10 1 -0.04 -0.18 0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 11 1 -0.34 0.41 -0.08 -0.18 0.16 0.06 0.02 0.00 0.01 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 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 17 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8603 961.4568 961.7354 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6568 0.1788 0.7972 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.01 -0.10 0.00 2 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.04 -0.11 -0.11 3 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 4 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 -0.53 0.12 0.32 5 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.13 0.04 -0.03 6 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 0.54 0.12 -0.32 7 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 8 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.12 9 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 -0.07 0.04 -0.01 10 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.08 -0.11 11 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 12 6 0.10 -0.04 0.11 0.02 0.04 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 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 17 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 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 0.00 0.01 20 1 -0.05 0.03 0.06 0.08 -0.16 -0.12 -0.04 0.01 -0.01 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.1192 1008.1350 1016.8872 Red. masses -- 3.5434 1.7772 5.8222 Frc consts -- 1.9729 1.0642 3.5472 IR Inten -- 62.0242 6.3566 2.3041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 2 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 3 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 4 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 5 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 6 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 7 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 8 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 9 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 10 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 11 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 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 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 16 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 17 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 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 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 22 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 23 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 28 29 30 A A A Frequencies -- 1024.9472 1051.8541 1072.3414 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6115 5.3948 82.5818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.14 0.04 0.08 0.04 -0.04 0.04 -0.01 -0.01 2 1 0.19 -0.16 0.33 -0.12 0.07 0.08 -0.13 0.02 0.06 3 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.05 -0.01 0.03 0.01 4 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 0.03 0.10 -0.05 5 6 -0.01 0.12 -0.13 0.04 -0.02 0.05 -0.01 -0.03 0.01 6 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 0.03 -0.10 -0.05 7 6 -0.04 0.14 0.04 -0.08 0.04 0.04 0.04 0.01 -0.01 8 1 0.19 0.16 0.33 0.12 0.07 -0.08 -0.13 -0.02 0.06 9 6 0.03 0.15 0.05 -0.10 -0.01 0.14 -0.01 0.01 -0.01 10 1 0.04 0.18 0.05 -0.21 0.05 -0.40 0.05 0.14 0.04 11 1 0.18 0.30 0.14 0.40 -0.13 0.19 -0.02 -0.05 -0.04 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 0.00 -0.02 0.00 -0.01 0.00 0.13 0.00 0.01 16 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 0.06 0.10 0.05 17 6 0.02 -0.02 0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 18 1 -0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 0.11 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 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 0.05 22 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 23 8 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2138 1111.3740 1163.9616 Red. masses -- 3.0195 1.7462 1.5057 Frc consts -- 2.0759 1.2707 1.2019 IR Inten -- 1.4125 4.7883 9.4413 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 2 1 0.01 0.01 0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 3 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 4 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 5 6 0.01 0.00 0.01 0.00 -0.10 0.04 0.00 0.00 0.00 6 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 7 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 8 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 9 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 10 1 -0.01 0.03 -0.05 0.08 0.24 0.07 0.01 0.02 0.01 11 1 0.03 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 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 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 16 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 17 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -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 0.08 -0.08 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 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 22 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 23 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6599 1191.3269 1198.8572 Red. masses -- 1.1789 1.1627 1.9783 Frc consts -- 0.9798 0.9723 1.6752 IR Inten -- 65.2431 0.0074 235.7355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 2 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 3 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 4 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.12 5 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.01 6 1 0.06 0.37 0.22 0.06 0.36 0.21 -0.03 -0.21 -0.13 7 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 8 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 9 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 11 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 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 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 16 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 17 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 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 0.35 0.20 21 1 0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 0.04 22 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 23 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5693 1233.9221 1290.5930 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3206 4.8106 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.02 0.00 0.01 2 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 -0.01 0.01 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 4 1 0.00 0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 6 1 0.00 0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 7 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.03 -0.01 -0.01 9 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 10 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.48 0.15 11 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 12 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 -0.01 -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 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 17 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 0.01 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 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0128 1324.0157 1370.2908 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5262 9.8590 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 2 1 0.00 0.00 0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 3 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 4 1 0.00 -0.01 0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 5 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 6 1 0.00 -0.01 -0.01 0.04 0.14 0.12 0.03 0.23 0.13 7 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 8 1 0.00 0.00 -0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 9 6 0.00 0.00 0.01 0.06 0.13 0.05 0.05 0.08 0.05 10 1 0.02 0.06 0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 11 1 0.00 -0.07 -0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 12 6 0.00 0.00 -0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 13 1 -0.02 0.07 -0.03 -0.13 0.27 -0.13 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 0.02 0.03 0.00 0.00 0.00 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 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1399 1459.6459 1461.2526 Red. masses -- 1.5824 1.3464 2.8435 Frc consts -- 1.8407 1.6901 3.5773 IR Inten -- 2.7881 5.4396 58.7567 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.05 2 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 3 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 4 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 5 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 6 1 0.06 0.40 0.25 0.00 0.01 0.01 -0.01 0.12 0.08 7 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.06 0.06 0.05 8 1 0.15 0.05 0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 9 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 10 1 0.06 0.18 0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 11 1 0.11 0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 -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 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 16 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 17 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 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 -0.10 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 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 22 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 23 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1483.5667 1518.1605 1539.0055 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7057 0.8049 9.8834 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 2 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 3 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 4 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 5 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 6 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 7 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 8 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 9 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 10 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 11 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 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 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.9743 1573.4728 1613.1413 Red. masses -- 2.6974 1.2338 3.8024 Frc consts -- 3.9122 1.7998 5.8298 IR Inten -- 18.6293 1.2086 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 2 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 3 6 0.02 -0.19 0.09 0.00 0.05 -0.02 -0.07 0.12 -0.21 4 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 5 6 0.02 0.19 0.09 0.00 -0.05 -0.02 0.07 0.12 0.22 6 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 7 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 8 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 9 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 10 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 11 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 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 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 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 0.38 0.00 -0.12 0.66 0.00 -0.19 0.00 0.00 0.00 22 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7156 3016.5067 3032.3325 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7452 IR Inten -- 203.6981 36.2194 76.4437 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 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 10 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.50 -0.17 -0.15 11 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.15 0.40 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 0.48 0.16 -0.14 14 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.16 0.43 15 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.79 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 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4220 3058.2876 3111.4672 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9808 6.0807 6.2504 IR Inten -- 3.7792 54.7747 40.9715 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 1 0.00 0.01 0.00 0.00 0.01 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.34 0.12 0.08 -0.42 0.15 0.10 0.00 0.00 0.00 11 1 -0.11 -0.21 0.55 -0.10 -0.19 0.49 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 0.37 0.13 -0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 14 1 0.11 -0.20 -0.53 -0.10 0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 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 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3509 3163.3286 3182.8027 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0058 2.4064 29.6863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 2 1 0.08 0.62 -0.03 0.09 0.67 -0.03 0.04 0.31 -0.02 3 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.02 -0.04 4 1 -0.13 -0.16 -0.24 -0.09 -0.11 -0.16 0.26 0.31 0.49 5 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 6 1 0.13 -0.16 0.24 -0.08 0.10 -0.16 -0.26 0.31 -0.49 7 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 8 1 -0.09 0.63 0.03 0.09 -0.66 -0.03 -0.04 0.31 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6354 3240.2345 3259.6164 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2852 0.3586 8.2281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 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 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 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 -0.52 0.20 -0.44 0.51 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.895091806.425291945.92800 X 0.99964 -0.00001 0.02684 Y 0.00001 1.00000 0.00002 Z -0.02684 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95340 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.7 (Joules/Mol) 121.38760 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.82 189.70 233.98 241.16 (Kelvin) 334.60 380.65 562.77 758.99 790.30 838.19 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.11 1222.08 1247.18 1332.10 1383.32 1383.72 1398.66 1450.48 1463.07 1474.67 1513.38 1542.86 1554.18 1599.02 1674.68 1708.78 1714.05 1724.89 1744.61 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.10 2102.41 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.44 4340.07 4362.84 4364.41 4400.19 4476.70 4547.03 4551.32 4579.34 4602.12 4661.97 4689.86 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133132D-72 -72.875718 -167.802541 Total V=0 0.126447D+17 16.101907 37.076011 Vib (Bot) 0.279944D-86 -86.552928 -199.295482 Vib (Bot) 1 0.313245D+01 0.495884 1.141815 Vib (Bot) 2 0.184338D+01 0.265615 0.611601 Vib (Bot) 3 0.154548D+01 0.189064 0.435336 Vib (Bot) 4 0.124211D+01 0.094159 0.216808 Vib (Bot) 5 0.120323D+01 0.080348 0.185008 Vib (Bot) 6 0.845953D+00 -0.072654 -0.167292 Vib (Bot) 7 0.732488D+00 -0.135199 -0.311308 Vib (Bot) 8 0.458617D+00 -0.338550 -0.779539 Vib (Bot) 9 0.303866D+00 -0.517317 -1.191167 Vib (Bot) 10 0.285899D+00 -0.543788 -1.252118 Vib (Bot) 11 0.260893D+00 -0.583538 -1.343646 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383771 Vib (V=0) 0.265887D+03 2.424697 5.583070 Vib (V=0) 1 0.367210D+01 0.564915 1.300765 Vib (V=0) 2 0.240999D+01 0.382015 0.879622 Vib (V=0) 3 0.212435D+01 0.327226 0.753466 Vib (V=0) 4 0.183896D+01 0.264573 0.609203 Vib (V=0) 5 0.180298D+01 0.255991 0.589441 Vib (V=0) 6 0.148267D+01 0.171044 0.393843 Vib (V=0) 7 0.138687D+01 0.142036 0.327050 Vib (V=0) 8 0.117848D+01 0.071321 0.164222 Vib (V=0) 9 0.108509D+01 0.035467 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645106D+06 5.809631 13.377170 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003724 0.000000591 -0.000001901 2 1 0.000000708 -0.000000184 -0.000000418 3 6 -0.000001295 0.000001966 -0.000001228 4 1 -0.000001187 -0.000000467 -0.000000248 5 6 0.000000757 -0.000002464 -0.000004211 6 1 -0.000001936 -0.000000635 0.000000353 7 6 0.000000608 -0.000000723 0.000003472 8 1 -0.000000802 0.000000025 -0.000000742 9 6 0.000002077 0.000000177 -0.000001966 10 1 -0.000000666 -0.000000383 -0.000001672 11 1 0.000001220 -0.000000165 -0.000001291 12 6 0.000000651 0.000001746 0.000000154 13 1 0.000000100 0.000000149 -0.000000521 14 1 0.000000465 0.000000003 -0.000001053 15 6 0.000002031 0.000014413 0.000000685 16 6 -0.000002275 0.000011732 -0.000001375 17 6 0.000004329 0.000005039 0.000004116 18 1 -0.000000386 0.000007772 0.000002494 19 1 -0.000000436 -0.000000382 0.000000938 20 1 0.000002763 0.000000136 0.000000503 21 1 -0.000000344 -0.000002674 0.000002285 22 8 -0.000003071 -0.000020085 -0.000005482 23 8 0.000000416 -0.000015587 0.000007110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020085 RMS 0.000004395 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011436 RMS 0.000002307 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 0.00208 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 --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D75 D79 1 -0.56948 -0.56941 0.17311 -0.17304 -0.15256 D82 D4 D30 D35 D12 1 0.15251 0.12040 -0.12040 0.11463 -0.11463 Angle between quadratic step and forces= 82.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026338 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R4 4.34827 0.00000 0.00000 0.00006 0.00006 4.34833 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R7 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R8 2.61307 0.00000 0.00000 0.00000 0.00000 2.61306 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34842 0.00000 0.00000 -0.00010 -0.00010 4.34832 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R14 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R17 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R18 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R19 2.68444 -0.00001 0.00000 -0.00005 -0.00005 2.68440 R20 2.68436 0.00001 0.00000 0.00004 0.00004 2.68440 R21 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63208 0.00001 0.00000 0.00005 0.00005 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63216 -0.00001 0.00000 -0.00004 -0.00004 2.63212 A1 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A2 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A3 1.73623 0.00000 0.00000 0.00004 0.00004 1.73626 A4 2.10601 0.00000 0.00000 0.00006 0.00006 2.10607 A5 1.69857 0.00000 0.00000 -0.00008 -0.00008 1.69849 A6 1.64400 0.00000 0.00000 -0.00007 -0.00007 1.64393 A7 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A8 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A9 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A10 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A11 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A12 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A13 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A14 2.10614 0.00000 0.00000 -0.00007 -0.00007 2.10607 A15 1.69845 0.00000 0.00000 0.00005 0.00005 1.69849 A16 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A17 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A18 1.64385 0.00000 0.00000 0.00009 0.00009 1.64394 A19 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A20 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92274 A21 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A22 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A23 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A24 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A25 1.96916 0.00000 0.00000 0.00001 0.00001 1.96918 A26 1.88601 0.00000 0.00000 -0.00004 -0.00004 1.88597 A27 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A28 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A30 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A31 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A32 1.91798 -0.00001 0.00000 -0.00003 -0.00003 1.91795 A33 1.91791 0.00001 0.00000 0.00004 0.00004 1.91795 A34 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A35 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A36 1.87262 0.00000 0.00000 -0.00001 -0.00001 1.87260 A37 1.86838 0.00000 0.00000 0.00001 0.00001 1.86838 A38 1.54597 0.00000 0.00000 0.00008 0.00008 1.54605 A39 1.78492 0.00000 0.00000 -0.00008 -0.00008 1.78483 A40 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A41 1.90153 0.00000 0.00000 0.00002 0.00002 1.90156 A42 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A43 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A44 1.54613 0.00000 0.00000 -0.00008 -0.00008 1.54605 A45 1.78475 0.00000 0.00000 0.00008 0.00008 1.78483 A46 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A47 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A48 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A49 1.84719 0.00001 0.00000 0.00003 0.00003 1.84721 A50 1.84726 -0.00001 0.00000 -0.00004 -0.00004 1.84721 D1 -0.09523 0.00000 0.00000 0.00003 0.00003 -0.09520 D2 -2.98731 0.00000 0.00000 0.00007 0.00007 -2.98724 D3 -2.81009 0.00000 0.00000 -0.00009 -0.00009 -2.81018 D4 0.58101 0.00000 0.00000 -0.00005 -0.00005 0.58096 D5 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D6 -1.15241 0.00000 0.00000 0.00007 0.00007 -1.15234 D7 -1.16962 0.00000 0.00000 0.00034 0.00034 -1.16928 D8 0.83005 0.00000 0.00000 0.00034 0.00034 0.83039 D9 3.00501 0.00000 0.00000 0.00033 0.00033 3.00534 D10 1.55763 0.00000 0.00000 0.00046 0.00046 1.55809 D11 -2.72588 0.00000 0.00000 0.00045 0.00045 -2.72542 D12 -0.55092 0.00000 0.00000 0.00045 0.00045 -0.55047 D13 -2.96154 0.00000 0.00000 0.00034 0.00034 -2.96120 D14 -0.96186 0.00000 0.00000 0.00033 0.00033 -0.96153 D15 1.21309 0.00000 0.00000 0.00033 0.00033 1.21342 D16 3.11036 0.00000 0.00000 0.00029 0.00029 3.11066 D17 -0.92600 0.00000 0.00000 0.00028 0.00028 -0.92572 D18 1.11240 0.00000 0.00000 0.00029 0.00029 1.11270 D19 0.99620 0.00000 0.00000 0.00031 0.00031 0.99651 D20 -3.04017 0.00000 0.00000 0.00030 0.00030 -3.03987 D21 -1.00176 0.00000 0.00000 0.00032 0.00032 -1.00145 D22 -1.12734 0.00000 0.00000 0.00028 0.00028 -1.12706 D23 1.11948 0.00000 0.00000 0.00027 0.00027 1.11975 D24 -3.12529 0.00000 0.00000 0.00028 0.00028 -3.12502 D25 2.89307 0.00000 0.00000 -0.00009 -0.00009 2.89298 D26 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D27 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D28 -2.89288 0.00000 0.00000 -0.00010 -0.00010 -2.89298 D29 2.98717 0.00000 0.00000 0.00007 0.00007 2.98724 D30 -0.58092 0.00000 0.00000 -0.00004 -0.00004 -0.58096 D31 1.15227 0.00000 0.00000 0.00008 0.00008 1.15234 D32 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D33 2.81028 0.00000 0.00000 -0.00010 -0.00010 2.81018 D34 -1.73971 0.00000 0.00000 0.00002 0.00002 -1.73970 D35 0.55004 0.00000 0.00000 0.00044 0.00044 0.55048 D36 -1.55855 0.00000 0.00000 0.00046 0.00046 -1.55809 D37 2.72497 0.00000 0.00000 0.00045 0.00045 2.72543 D38 -3.00568 0.00000 0.00000 0.00034 0.00034 -3.00534 D39 1.16892 0.00000 0.00000 0.00036 0.00036 1.16928 D40 -0.83074 0.00000 0.00000 0.00035 0.00035 -0.83039 D41 -1.21377 0.00000 0.00000 0.00035 0.00035 -1.21342 D42 2.96083 0.00000 0.00000 0.00037 0.00037 2.96120 D43 0.96117 0.00000 0.00000 0.00036 0.00036 0.96153 D44 -0.99682 0.00000 0.00000 0.00031 0.00031 -0.99651 D45 3.03958 0.00000 0.00000 0.00029 0.00029 3.03987 D46 1.00115 0.00000 0.00000 0.00030 0.00030 1.00145 D47 -3.11094 0.00000 0.00000 0.00029 0.00029 -3.11066 D48 0.92545 0.00000 0.00000 0.00027 0.00027 0.92572 D49 -1.11297 0.00000 0.00000 0.00028 0.00028 -1.11270 D50 1.12680 0.00000 0.00000 0.00026 0.00026 1.12706 D51 -1.11999 0.00000 0.00000 0.00024 0.00024 -1.11975 D52 3.12476 0.00000 0.00000 0.00025 0.00025 3.12502 D53 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D54 2.09795 0.00000 0.00000 -0.00064 -0.00064 2.09732 D55 -2.16669 0.00000 0.00000 -0.00062 -0.00062 -2.16732 D56 -2.09669 0.00000 0.00000 -0.00063 -0.00063 -2.09732 D57 0.00067 0.00000 0.00000 -0.00067 -0.00067 0.00000 D58 2.01921 0.00000 0.00000 -0.00066 -0.00066 2.01855 D59 2.16793 0.00000 0.00000 -0.00061 -0.00061 2.16732 D60 -2.01789 0.00000 0.00000 -0.00066 -0.00066 -2.01855 D61 0.00064 0.00000 0.00000 -0.00065 -0.00065 0.00000 D62 1.78340 0.00000 0.00000 -0.00016 -0.00016 1.78325 D63 -2.37588 0.00000 0.00000 -0.00016 -0.00016 -2.37604 D64 -0.30126 0.00000 0.00000 -0.00017 -0.00017 -0.30144 D65 -1.78332 0.00000 0.00000 0.00007 0.00007 -1.78325 D66 2.37598 0.00000 0.00000 0.00005 0.00005 2.37604 D67 0.30140 0.00000 0.00000 0.00004 0.00004 0.30144 D68 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D69 -1.77259 0.00000 0.00000 -0.00026 -0.00026 -1.77285 D70 1.91822 0.00000 0.00000 -0.00028 -0.00028 1.91794 D71 1.77310 0.00000 0.00000 -0.00024 -0.00024 1.77285 D72 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D73 -2.59222 0.00000 0.00000 -0.00017 -0.00017 -2.59239 D74 -1.91767 0.00000 0.00000 -0.00027 -0.00027 -1.91794 D75 2.59257 0.00000 0.00000 -0.00018 -0.00018 2.59240 D76 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D77 -2.16077 0.00000 0.00000 0.00012 0.00012 -2.16065 D78 -0.18726 0.00000 0.00000 0.00009 0.00009 -0.18717 D79 2.47167 0.00000 0.00000 0.00007 0.00007 2.47174 D80 2.16040 0.00000 0.00000 0.00025 0.00025 2.16065 D81 0.18694 0.00000 0.00000 0.00023 0.00023 0.18717 D82 -2.47195 0.00000 0.00000 0.00021 0.00021 -2.47174 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001133 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-5.244439D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,17) 2.301 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4114 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0871 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3828 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5146 -DE/DX = 0.0 ! ! R11 R(7,16) 2.3011 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0987 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3928 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0011 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.949 -DE/DX = 0.0 ! ! A3 A(2,1,17) 99.4784 -DE/DX = 0.0 ! ! A4 A(3,1,9) 120.6653 -DE/DX = 0.0 ! ! A5 A(3,1,17) 97.3206 -DE/DX = 0.0 ! ! A6 A(9,1,17) 94.1944 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.1319 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.5404 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.7625 -DE/DX = 0.0 ! ! A10 A(3,5,6) 119.7617 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.5418 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.1299 -DE/DX = 0.0 ! ! A13 A(5,7,8) 118.9996 -DE/DX = 0.0 ! ! A14 A(5,7,12) 120.6727 -DE/DX = 0.0 ! ! A15 A(5,7,16) 97.3138 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.948 -DE/DX = 0.0 ! ! A17 A(8,7,16) 99.4823 -DE/DX = 0.0 ! ! A18 A(12,7,16) 94.1857 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.0562 -DE/DX = 0.0 ! ! A20 A(1,9,11) 110.1657 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.8259 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3245 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1844 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9622 -DE/DX = 0.0 ! ! A25 A(7,12,9) 112.8246 -DE/DX = 0.0 ! ! A26 A(7,12,13) 108.0604 -DE/DX = 0.0 ! ! A27 A(7,12,14) 110.1636 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1843 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9634 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3228 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5833 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.8923 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.8882 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.5597 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.5623 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.293 -DE/DX = 0.0 ! ! A37 A(7,16,17) 107.05 -DE/DX = 0.0 ! ! A38 A(7,16,19) 88.5774 -DE/DX = 0.0 ! ! A39 A(7,16,23) 102.2682 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2481 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9499 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4629 -DE/DX = 0.0 ! ! A43 A(1,17,16) 107.0504 -DE/DX = 0.0 ! ! A44 A(1,17,20) 88.5867 -DE/DX = 0.0 ! ! A45 A(1,17,22) 102.2589 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2465 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9529 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4604 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.836 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.84 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -5.4561 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -171.1604 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -161.0063 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) 33.2893 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 99.6762 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -66.0282 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -67.0145 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 47.5585 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 172.1742 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 89.2457 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -156.1813 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -31.5656 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -169.6836 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) -55.1106 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) 69.5051 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 178.2107 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -53.056 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 63.7361 -DE/DX = 0.0 ! ! D19 D(3,1,17,16) 57.0778 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) -174.1889 -DE/DX = 0.0 ! ! D21 D(3,1,17,22) -57.3968 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) -64.5916 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) 64.1417 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) -179.0662 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 165.7607 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0084 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0022 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -165.7501 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 171.1523 -DE/DX = 0.0 ! ! D30 D(3,5,7,12) -33.2844 -DE/DX = 0.0 ! ! D31 D(3,5,7,16) 66.0201 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 5.454 -DE/DX = 0.0 ! ! D33 D(6,5,7,12) 161.0173 -DE/DX = 0.0 ! ! D34 D(6,5,7,16) -99.6782 -DE/DX = 0.0 ! ! D35 D(5,7,12,9) 31.5149 -DE/DX = 0.0 ! ! D36 D(5,7,12,13) -89.2983 -DE/DX = 0.0 ! ! D37 D(5,7,12,14) 156.1295 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -172.2125 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 66.9743 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -47.5978 -DE/DX = 0.0 ! ! D41 D(16,7,12,9) -69.5437 -DE/DX = 0.0 ! ! D42 D(16,7,12,13) 169.6431 -DE/DX = 0.0 ! ! D43 D(16,7,12,14) 55.0709 -DE/DX = 0.0 ! ! D44 D(5,7,16,17) -57.1134 -DE/DX = 0.0 ! ! D45 D(5,7,16,19) 174.1551 -DE/DX = 0.0 ! ! D46 D(5,7,16,23) 57.3618 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) -178.2439 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) 53.0246 -DE/DX = 0.0 ! ! D49 D(8,7,16,23) -63.7687 -DE/DX = 0.0 ! ! D50 D(12,7,16,17) 64.5607 -DE/DX = 0.0 ! ! D51 D(12,7,16,19) -64.1708 -DE/DX = 0.0 ! ! D52 D(12,7,16,23) 179.0358 -DE/DX = 0.0 ! ! D53 D(1,9,12,7) 0.034 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) 120.2039 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) -124.1424 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -120.1316 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0383 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 115.692 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 124.2133 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -115.6168 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0369 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.1815 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -136.1279 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -17.2612 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.1766 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 136.1337 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 17.2687 -DE/DX = 0.0 ! ! D68 D(7,16,17,1) 0.0205 -DE/DX = 0.0 ! ! D69 D(7,16,17,20) -101.5618 -DE/DX = 0.0 ! ! D70 D(7,16,17,22) 109.9061 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) 101.5909 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0085 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -148.5235 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) -109.8743 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 148.5434 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0113 -DE/DX = 0.0 ! ! D77 D(7,16,23,15) -123.803 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -10.7292 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 141.6163 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) 123.7818 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 10.7108 -DE/DX = 0.0 ! ! 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559,-0.00000711|||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 9 minutes 36.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 14:00:58 2017.