Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9808. 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 22-Jan-2018 ****************************************** %chk=H:\Transition_state\exer2_endo_TS_freq_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 0.60021 -0.70371 1.45261 C 0.99044 -1.35665 0.29117 C 0.9908 1.35674 0.2908 C 0.60035 0.70423 1.45238 H 0.13836 -1.24896 2.27042 H 0.13857 1.24982 2.27001 C -0.62253 -0.69985 -0.95569 H -0.29532 -1.41466 -1.68634 C -0.62247 0.69952 -0.95592 H -0.295 1.41414 -1.68661 H 0.83655 2.43012 0.18855 H 0.83605 -2.43006 0.18932 C 2.08119 0.77107 -0.57433 H 2.01866 1.15663 -1.60873 H 3.05479 1.13663 -0.18265 C 2.08101 -0.77149 -0.57409 H 2.01845 -1.15735 -1.60838 H 3.05451 -1.13716 -0.18225 O -1.74933 -1.16423 -0.24371 O -1.74915 1.16428 -0.24404 C -2.40406 0.00015 0.32807 H -3.44958 0.0002 -0.00454 H -2.23783 0.0003 1.41327 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1419 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1422 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4115 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4114 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.043 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8888 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1475 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5332 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1222 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0054 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1063 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2483 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5091 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5241 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1242 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.0074 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.1088 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2429 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5101 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0442 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1467 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8888 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8503 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8611 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.9263 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7512 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5718 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2152 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8625 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8313 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.923 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7581 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2181 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5734 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0929 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.644 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8094 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3415 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4164 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2082 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.809 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.0933 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6438 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4162 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2085 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3416 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1312 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1308 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4975 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0666 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7143 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0659 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7134 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3557 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.1073 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.063 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4322 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.927 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0288 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5335 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0045 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1162 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1231 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0024 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2696 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2574 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6702 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2533 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2736 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.346 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.485 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9881 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9157 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.7155 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.3143 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8348 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1183 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.4805 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3315 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.698 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.0991 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7518 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1038 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9324 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0573 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.021 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4243 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5394 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2613 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2655 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6686 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.278 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2489 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.348 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9834 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4897 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9134 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3084 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.8408 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7094 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.4882 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.3389 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1108 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.0917 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.759 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.6907 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0024 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.5599 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0092 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5772 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0198 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4111 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 110.0158 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.4267 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0042 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.3978 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.1791 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5301 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.4056 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5235 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.1931 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0027 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9709 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.6483 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.9654 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0028 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3836 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.654 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.3778 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.003 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7438 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 124.6442 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -108.2322 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7413 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -124.6422 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 108.2353 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 0.600207 -0.703711 1.452605 2 6 0 0.990444 -1.356649 0.291171 3 6 0 0.990797 1.356736 0.290800 4 6 0 0.600348 0.704227 1.452382 5 1 0 0.138355 -1.248961 2.270418 6 1 0 0.138565 1.249817 2.270012 7 6 0 -0.622525 -0.699851 -0.955691 8 1 0 -0.295324 -1.414656 -1.686339 9 6 0 -0.622470 0.699516 -0.955924 10 1 0 -0.295000 1.414140 -1.686609 11 1 0 0.836546 2.430119 0.188546 12 1 0 0.836046 -2.430057 0.189320 13 6 0 2.081187 0.771066 -0.574328 14 1 0 2.018656 1.156625 -1.608730 15 1 0 3.054793 1.136632 -0.182646 16 6 0 2.081014 -0.771494 -0.574092 17 1 0 2.018447 -1.157352 -1.608380 18 1 0 3.054515 -1.137164 -0.182248 19 8 0 -1.749334 -1.164228 -0.243709 20 8 0 -1.749146 1.164278 -0.244043 21 6 0 -2.404058 0.000153 0.328067 22 1 0 -3.449582 0.000196 -0.004538 23 1 0 -2.237832 0.000303 1.413266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388359 0.000000 3 C 2.397456 2.713385 0.000000 4 C 1.407938 2.397456 1.388341 0.000000 5 H 1.086012 2.157561 3.381597 2.167386 0.000000 6 H 2.167381 3.381593 2.157547 1.086016 2.498778 7 C 2.700922 2.141896 2.895876 3.043956 3.359798 8 H 3.340717 2.359472 3.639203 3.891460 3.983900 9 C 3.043846 2.895609 2.142169 2.700971 3.845088 10 H 3.891189 3.638853 2.359389 3.340492 4.789360 11 H 3.387417 3.791283 1.089220 2.152156 4.284541 12 H 2.152157 1.089228 3.791312 3.387420 2.492535 13 C 2.911482 2.542829 1.510101 2.510957 3.993455 14 H 3.852872 3.314120 2.169044 3.403920 4.936615 15 H 3.476478 3.271466 2.129008 2.980703 4.496019 16 C 2.510953 1.510109 2.542828 2.911481 3.477519 17 H 3.403942 2.169056 3.314150 3.852888 4.311405 18 H 2.980647 2.129011 3.271428 3.476445 3.812094 19 O 2.934263 2.798125 3.761553 3.448022 3.145057 20 O 3.447819 3.761234 2.798282 2.934217 3.963445 21 C 3.284147 3.655806 3.656056 3.284244 3.434658 22 H 4.361140 4.652129 4.652353 4.361216 4.428217 23 H 2.924320 3.677252 3.677484 2.924432 2.818091 6 7 8 9 10 6 H 0.000000 7 C 3.845208 0.000000 8 H 4.789613 1.073244 0.000000 9 C 3.359861 1.399367 2.260587 0.000000 10 H 3.983696 2.260635 2.828796 1.073231 0.000000 11 H 2.492547 3.637977 4.424773 2.536440 2.414294 12 H 4.284534 2.536157 2.414360 3.637730 4.424503 13 C 3.477535 3.101466 3.414931 2.731391 2.701292 14 H 4.311388 3.293752 3.460060 2.758741 2.329245 15 H 3.812182 4.182456 4.471403 3.783027 3.682394 16 C 3.993461 2.731277 2.701432 3.101369 3.414694 17 H 4.936633 2.758631 2.329339 3.293645 3.459874 18 H 4.496001 3.782867 3.682487 4.182366 4.471186 19 O 3.963656 1.411475 2.063502 2.291422 3.293179 20 O 3.145035 2.291439 3.293132 1.411445 2.063484 21 C 3.434784 2.304756 3.241338 2.304734 3.241358 22 H 4.428310 3.063823 3.844425 3.063780 3.844475 23 H 2.818255 2.951506 3.922116 2.951500 3.922086 11 12 13 14 15 11 H 0.000000 12 H 4.860176 0.000000 13 C 2.209879 3.518625 0.000000 14 H 2.499874 4.182803 1.105691 0.000000 15 H 2.594516 4.216926 1.111288 1.762866 0.000000 16 C 3.518614 2.209881 1.542560 2.189065 2.177710 17 H 4.182796 2.499915 2.189063 2.313977 2.892938 18 H 4.216916 2.594463 2.177713 2.892978 2.273796 19 O 4.448927 2.911018 4.304366 4.631133 5.327037 20 O 2.911235 4.448625 3.864603 4.007338 4.804411 21 C 4.052865 4.052585 4.639617 4.964777 5.599238 22 H 4.930791 4.930549 5.613226 5.814842 6.605309 23 H 4.105575 4.105292 4.816485 5.346703 5.643586 16 17 18 19 20 16 C 0.000000 17 H 1.105691 0.000000 18 H 1.111288 1.762866 0.000000 19 O 3.864577 4.007312 4.804318 0.000000 20 O 4.304216 4.630998 5.326876 2.328506 0.000000 21 C 4.639526 4.964695 5.599101 1.453057 1.453068 22 H 5.613144 5.814772 6.605183 2.074591 2.074592 23 H 4.816398 5.346627 5.643442 2.083346 2.083345 21 22 23 21 C 0.000000 22 H 1.097154 0.000000 23 H 1.097856 1.865075 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 -0.600207 0.703711 1.452605 2 6 0 -0.990444 1.356649 0.291171 3 6 0 -0.990797 -1.356736 0.290800 4 6 0 -0.600348 -0.704227 1.452382 5 1 0 -0.138355 1.248961 2.270418 6 1 0 -0.138565 -1.249817 2.270012 7 6 0 0.622525 0.699851 -0.955691 8 1 0 0.295324 1.414656 -1.686339 9 6 0 0.622470 -0.699516 -0.955924 10 1 0 0.295000 -1.414140 -1.686609 11 1 0 -0.836546 -2.430119 0.188546 12 1 0 -0.836046 2.430057 0.189320 13 6 0 -2.081187 -0.771066 -0.574328 14 1 0 -2.018656 -1.156625 -1.608730 15 1 0 -3.054793 -1.136632 -0.182646 16 6 0 -2.081014 0.771494 -0.574092 17 1 0 -2.018447 1.157352 -1.608380 18 1 0 -3.054515 1.137164 -0.182248 19 8 0 1.749334 1.164228 -0.243709 20 8 0 1.749146 -1.164278 -0.244043 21 6 0 2.404058 -0.000153 0.328067 22 1 0 3.449582 -0.000196 -0.004538 23 1 0 2.237832 -0.000303 1.413266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533928 1.0814111 0.9942573 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134226681215 1.329821036350 2.745025721442 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 -1.134226681215 1.329821036350 2.745025721442 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 -1.134226681215 1.329821036350 2.745025721442 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134226681215 1.329821036350 2.745025721442 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.871667771149 2.563695018372 0.550233540020 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.871667771149 2.563695018372 0.550233540020 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.871667771149 2.563695018372 0.550233540020 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.871667771149 2.563695018372 0.550233540020 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.872334707273 -2.563859524726 0.549532451625 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.872334707273 -2.563859524726 0.549532451625 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.872334707273 -2.563859524726 0.549532451625 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.872334707273 -2.563859524726 0.549532451625 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.134493061408 -1.330796195740 2.744604312514 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.134493061408 -1.330796195740 2.744604312514 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.134493061408 -1.330796195740 2.744604312514 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.134493061408 -1.330796195740 2.744604312514 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.261452914860 2.360194233659 4.290468319356 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.261452914860 2.360194233659 4.290468319356 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.261849630998 -2.361811853231 4.289701090546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.261849630998 -2.361811853231 4.289701090546 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.176401932896 1.322526755304 -1.805994165482 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.176401932896 1.322526755304 -1.805994165482 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.176401932896 1.322526755304 -1.805994165482 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.176401932896 1.322526755304 -1.805994165482 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.558081616346 2.673312427176 -3.186718785022 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.558081616346 2.673312427176 -3.186718785022 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.176298068717 -1.321893634097 -1.806434471671 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.176298068717 -1.321893634097 -1.806434471671 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.176298068717 -1.321893634097 -1.806434471671 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.176298068717 -1.321893634097 -1.806434471671 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.557469488116 -2.672337298642 -3.187229011078 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.557469488116 -2.672337298642 -3.187229011078 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.580842507274 -4.592259422621 0.356300395633 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.580842507274 -4.592259422621 0.356300395633 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.579897889960 4.592142175027 0.357763043660 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.579897889960 4.592142175027 0.357763043660 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.932873214924 -1.457103675614 -1.085322538266 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.932873214924 -1.457103675614 -1.085322538266 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.932873214924 -1.457103675614 -1.085322538266 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.932873214924 -1.457103675614 -1.085322538266 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.814706730613 -2.185704590521 -3.040059029575 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.814706730613 -2.185704590521 -3.040059029575 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.772721897774 -2.147923348338 -0.345150827085 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.772721897774 -2.147923348338 -0.345150827085 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.932546370302 1.457912267939 -1.084876562899 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.932546370302 1.457912267939 -1.084876562899 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.932546370302 1.457912267939 -1.084876562899 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.932546370302 1.457912267939 -1.084876562899 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.814311894857 2.187078217286 -3.039397625429 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.814311894857 2.187078217286 -3.039397625429 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.772196668882 2.148928373727 -0.344398716084 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.772196668882 2.148928373727 -0.344398716084 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.305762323486 2.200072164691 -0.460543173938 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.305762323486 2.200072164691 -0.460543173938 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.305762323486 2.200072164691 -0.460543173938 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.305762323486 2.200072164691 -0.460543173938 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.305407172713 -2.200166474099 -0.461174342466 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.305407172713 -2.200166474099 -0.461174342466 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.305407172713 -2.200166474099 -0.461174342466 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.305407172713 -2.200166474099 -0.461174342466 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543011434989 -0.000289006538 0.619956875419 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.543011434989 -0.000289006538 0.619956875419 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.543011434989 -0.000289006538 0.619956875419 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543011434989 -0.000289006538 0.619956875419 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.518765460351 -0.000370211896 -0.008575485009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.518765460351 -0.000370211896 -0.008575485009 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.228889818832 -0.000572473863 2.670685785101 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.228889818832 -0.000572473863 2.670685785101 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6012445185 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) = -500.485115114 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= 1.21D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.77D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18684 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52806 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39270 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00592 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49764 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68823 0.70221 0.72661 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81626 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89327 0.90781 0.93822 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96256 0.98252 1.02985 Alpha virt. eigenvalues -- 1.06449 1.08625 1.12204 1.14493 1.14723 Alpha virt. eigenvalues -- 1.19656 1.22466 1.23173 1.24550 1.29745 Alpha virt. eigenvalues -- 1.34489 1.37463 1.43124 1.44010 1.46359 Alpha virt. eigenvalues -- 1.47632 1.48044 1.54390 1.58073 1.63308 Alpha virt. eigenvalues -- 1.65285 1.65743 1.71052 1.72673 1.75628 Alpha virt. eigenvalues -- 1.76378 1.78707 1.85416 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97109 1.98520 1.99431 Alpha virt. eigenvalues -- 2.01699 2.02782 2.02907 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15212 2.17237 2.19875 2.24159 Alpha virt. eigenvalues -- 2.24886 2.28816 2.29745 2.31930 2.32809 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41056 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46220 2.51501 2.54840 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69544 2.70088 2.73518 Alpha virt. eigenvalues -- 2.75552 2.83975 2.85336 2.86958 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13301 4.01600 4.11846 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28716 4.38999 4.42129 4.46473 Alpha virt. eigenvalues -- 4.52189 4.64571 4.89261 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 2 2S -0.00007 0.00004 -0.00013 -0.00024 0.00048 3 2PX -0.00003 0.00005 -0.00009 -0.00004 0.00000 4 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 5 2PZ 0.00001 -0.00003 -0.00001 0.00016 -0.00016 6 3S 0.00079 -0.00048 0.00131 -0.00004 -0.00143 7 3PX 0.00005 -0.00004 0.00006 0.00006 -0.00032 8 3PY -0.00023 0.00017 0.00025 -0.00031 0.00161 9 3PZ -0.00024 0.00018 -0.00036 -0.00015 -0.00004 10 4XX -0.00005 0.00006 -0.00011 -0.00013 0.00018 11 4YY -0.00003 0.00005 -0.00006 -0.00013 0.00015 12 4ZZ -0.00002 0.00003 -0.00004 -0.00011 0.00011 13 4XY -0.00002 0.00000 0.00002 -0.00006 0.00008 14 4XZ 0.00000 -0.00002 0.00002 -0.00006 0.00005 15 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 16 2 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 17 2S 0.00004 -0.00010 0.00017 -0.00048 0.00101 18 2PX -0.00001 0.00007 0.00002 -0.00004 -0.00003 19 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 20 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 21 3S -0.00048 0.00082 -0.00123 0.00202 -0.00437 22 3PX -0.00003 -0.00026 -0.00029 0.00111 -0.00154 23 3PY 0.00023 -0.00029 0.00060 -0.00031 0.00116 24 3PZ -0.00002 -0.00034 -0.00042 -0.00013 -0.00011 25 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 26 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 27 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 28 4XY 0.00000 0.00002 0.00004 -0.00010 0.00017 29 4XZ -0.00001 0.00000 -0.00003 -0.00010 0.00014 30 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 32 2S -0.00010 0.00000 0.00017 -0.00048 -0.00101 33 2PX 0.00007 0.00002 0.00002 -0.00004 0.00003 34 2PY 0.00001 -0.00001 0.00004 -0.00005 -0.00009 35 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 36 3S 0.00094 -0.00012 -0.00123 0.00200 0.00438 37 3PX -0.00023 -0.00013 -0.00029 0.00110 0.00155 38 3PY 0.00036 -0.00010 -0.00060 0.00031 0.00116 39 3PZ -0.00031 -0.00015 -0.00042 -0.00013 0.00011 40 4XX 0.00005 0.00000 0.00004 -0.00004 -0.00007 41 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 42 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 43 4XY -0.00002 -0.00001 -0.00004 0.00010 0.00017 44 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 45 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 46 4 C 1S 0.00003 -0.00001 -0.00006 -0.00014 -0.00016 47 2S 0.00007 -0.00005 -0.00013 -0.00024 -0.00048 48 2PX 0.00006 0.00000 -0.00009 -0.00004 0.00000 49 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 50 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 51 3S -0.00075 0.00055 0.00131 -0.00004 0.00143 52 3PX -0.00006 0.00003 0.00006 0.00006 0.00032 53 3PY -0.00024 0.00015 -0.00025 0.00030 0.00161 54 3PZ 0.00026 -0.00015 -0.00036 -0.00015 0.00004 55 4XX 0.00007 -0.00002 -0.00011 -0.00013 -0.00018 56 4YY 0.00006 -0.00001 -0.00006 -0.00013 -0.00015 57 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 -0.00011 58 4XY -0.00001 0.00001 -0.00002 0.00006 0.00008 59 4XZ -0.00002 0.00000 0.00002 -0.00006 -0.00005 60 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00003 61 5 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 62 2S 0.00002 -0.00002 -0.00023 -0.00002 -0.00006 63 6 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 64 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 65 7 C 1S -0.00001 0.00000 -0.00015 0.70332 -0.70120 66 2S 0.00002 0.00025 -0.00042 0.03476 -0.03576 67 2PX -0.00010 0.00026 0.00001 0.00032 -0.00027 68 2PY -0.00001 0.00016 0.00014 0.00022 0.00013 69 2PZ -0.00006 0.00016 0.00000 0.00053 -0.00063 70 3S 0.00055 -0.00202 0.00097 -0.00810 0.02100 71 3PX 0.00067 -0.00101 0.00072 0.00015 0.00040 72 3PY 0.00012 -0.00073 -0.00052 -0.00077 -0.00507 73 3PZ 0.00052 -0.00064 0.00075 -0.00104 0.00366 74 4XX -0.00006 0.00013 0.00007 -0.00635 0.00604 75 4YY -0.00012 0.00007 -0.00004 -0.00638 0.00571 76 4ZZ -0.00004 0.00005 -0.00006 -0.00634 0.00599 77 4XY 0.00000 0.00010 -0.00004 0.00007 0.00005 78 4XZ -0.00003 0.00007 0.00015 0.00017 -0.00015 79 4YZ 0.00001 0.00007 0.00001 -0.00011 0.00003 80 8 H 1S 0.00004 0.00012 0.00006 -0.00022 0.00011 81 2S 0.00010 0.00011 0.00034 0.00161 -0.00052 82 9 C 1S 0.00001 -0.00001 -0.00015 0.70085 0.70368 83 2S 0.00023 0.00012 -0.00042 0.03464 0.03588 84 2PX 0.00028 0.00001 0.00001 0.00032 0.00027 85 2PY -0.00015 -0.00005 -0.00014 -0.00022 0.00013 86 2PZ 0.00017 0.00001 0.00000 0.00053 0.00063 87 3S -0.00208 -0.00027 0.00097 -0.00802 -0.02103 88 3PX -0.00119 0.00023 0.00072 0.00015 -0.00040 89 3PY 0.00072 0.00017 0.00052 0.00079 -0.00507 90 3PZ -0.00079 0.00023 0.00075 -0.00103 -0.00367 91 4XX 0.00014 -0.00001 0.00007 -0.00632 -0.00606 92 4YY 0.00011 -0.00008 -0.00004 -0.00636 -0.00573 93 4ZZ 0.00006 -0.00002 -0.00006 -0.00632 -0.00602 94 4XY -0.00009 -0.00004 0.00004 -0.00007 0.00005 95 4XZ 0.00008 0.00000 0.00015 0.00017 0.00015 96 4YZ -0.00006 -0.00004 -0.00001 0.00011 0.00003 97 10 H 1S 0.00009 0.00008 0.00006 -0.00022 -0.00011 98 2S 0.00006 0.00014 0.00034 0.00161 0.00052 99 11 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 100 2S 0.00004 -0.00002 -0.00016 -0.00016 -0.00019 101 12 H 1S 0.00000 0.00002 0.00001 -0.00010 0.00014 102 2S -0.00004 0.00003 -0.00016 -0.00016 0.00019 103 13 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 104 2S 0.00014 0.00000 -0.00005 -0.00012 -0.00011 105 2PX 0.00001 -0.00001 -0.00001 -0.00014 -0.00013 106 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 107 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 108 3S -0.00100 0.00008 0.00014 0.00028 -0.00031 109 3PX -0.00051 0.00007 0.00023 0.00036 0.00039 110 3PY -0.00006 0.00014 0.00017 -0.00004 -0.00019 111 3PZ -0.00012 -0.00001 0.00008 -0.00035 -0.00053 112 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 113 4YY 0.00003 0.00001 -0.00003 -0.00006 -0.00005 114 4ZZ 0.00003 0.00001 -0.00001 -0.00003 -0.00003 115 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 116 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 117 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 118 14 H 1S 0.00007 0.00000 -0.00002 -0.00005 -0.00005 119 2S -0.00003 0.00000 0.00006 -0.00037 -0.00027 120 15 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 121 2S -0.00010 0.00002 0.00008 0.00039 0.00043 122 16 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00004 123 2S -0.00005 0.00013 -0.00005 -0.00012 0.00011 124 2PX -0.00001 0.00001 -0.00001 -0.00014 0.00013 125 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 126 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 127 3S 0.00046 -0.00089 0.00014 0.00028 0.00031 128 3PX 0.00026 -0.00045 0.00023 0.00037 -0.00039 129 3PY -0.00015 0.00000 -0.00017 0.00004 -0.00019 130 3PZ 0.00003 -0.00012 0.00008 -0.00035 0.00053 131 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 132 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 133 4ZZ -0.00001 0.00003 -0.00001 -0.00003 0.00003 134 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 135 4XZ 0.00001 -0.00002 0.00002 -0.00002 0.00001 136 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 137 17 H 1S -0.00003 0.00006 -0.00002 -0.00005 0.00005 138 2S 0.00001 -0.00003 0.00006 -0.00037 0.00027 139 18 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 140 2S 0.00006 -0.00008 0.00008 0.00039 -0.00042 141 19 O 1S -0.19637 0.97310 -0.00008 -0.00004 0.00015 142 2S -0.00503 0.02523 -0.00008 0.00002 0.00046 143 2PX 0.00005 -0.00024 -0.00008 0.00008 -0.00005 144 2PY 0.00018 -0.00084 0.00000 -0.00003 -0.00004 145 2PZ 0.00003 -0.00009 -0.00006 0.00007 -0.00001 146 3S -0.00272 0.01273 0.00171 0.00047 -0.00429 147 3PX 0.00017 -0.00035 0.00059 -0.00046 0.00080 148 3PY -0.00002 -0.00040 0.00011 0.00059 0.00050 149 3PZ 0.00004 -0.00014 0.00043 -0.00024 0.00001 150 4XX 0.00164 -0.00803 -0.00019 -0.00020 0.00042 151 4YY 0.00160 -0.00811 -0.00051 -0.00005 0.00042 152 4ZZ 0.00164 -0.00802 -0.00007 -0.00009 0.00036 153 4XY -0.00001 0.00001 0.00017 -0.00008 0.00015 154 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00034 155 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 156 20 O 1S 0.97310 0.19638 -0.00008 -0.00004 -0.00015 157 2S 0.02521 0.00515 -0.00008 0.00002 -0.00046 158 2PX -0.00024 -0.00004 -0.00008 0.00008 0.00005 159 2PY 0.00084 0.00015 0.00000 0.00003 -0.00004 160 2PZ -0.00009 0.00000 -0.00006 0.00007 0.00001 161 3S 0.01279 0.00243 0.00171 0.00046 0.00429 162 3PX -0.00039 0.00002 0.00059 -0.00045 -0.00080 163 3PY 0.00036 0.00018 -0.00011 -0.00060 0.00050 164 3PZ -0.00015 -0.00002 0.00043 -0.00024 -0.00001 165 4XX -0.00803 -0.00160 -0.00019 -0.00019 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-0.038504 0.365913 -0.024935 -0.000131 0.005176 14 H 0.000771 0.002019 -0.039161 0.004049 0.000015 -0.000175 15 H 0.002365 0.002074 -0.033029 -0.006289 0.000005 -0.000024 16 C -0.024933 0.365885 -0.038509 -0.029301 0.005176 -0.000132 17 H 0.004050 -0.039161 0.002020 0.000771 -0.000175 0.000015 18 H -0.006290 -0.033021 0.002072 0.002366 -0.000024 0.000005 19 O 0.003098 -0.032974 -0.000165 0.002951 0.000095 -0.000046 20 O 0.002957 -0.000167 -0.032967 0.003096 -0.000046 0.000094 21 C -0.000106 0.000364 0.000365 -0.000109 -0.000235 -0.000235 22 H 0.000462 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 23 H -0.000764 0.001403 0.001402 -0.000763 0.001127 0.001127 7 8 9 10 11 12 1 C -0.021722 0.000171 -0.036097 0.001387 0.006847 -0.036893 2 C 0.159115 -0.034845 -0.012648 0.002269 0.000278 0.361980 3 C -0.012643 0.002268 0.159085 -0.034841 0.361981 0.000279 4 C -0.036071 0.001386 -0.021699 0.000167 -0.036892 0.006847 5 H 0.000657 -0.000176 0.000524 0.000013 -0.000140 -0.007365 6 H 0.000524 0.000013 0.000658 -0.000176 -0.007365 -0.000140 7 C 4.932033 0.367983 0.471491 -0.040673 0.001637 -0.014494 8 H 0.367983 0.562674 -0.040671 -0.001619 -0.000062 -0.000546 9 C 0.471491 -0.040671 4.931998 0.367983 -0.014486 0.001639 10 H -0.040673 -0.001619 0.367983 0.562665 -0.000544 -0.000062 11 H 0.001637 -0.000062 -0.014486 -0.000544 0.607346 -0.000004 12 H -0.014494 -0.000546 0.001639 -0.000062 -0.000004 0.607346 13 C -0.012976 0.000141 -0.025131 -0.002550 -0.051170 0.005493 14 H 0.000641 -0.000586 -0.006429 0.008630 -0.001366 -0.000179 15 H 0.000493 0.000025 0.002909 -0.000344 -0.000897 -0.000119 16 C -0.025156 -0.002549 -0.012985 0.000142 0.005493 -0.051166 17 H -0.006427 0.008629 0.000641 -0.000586 -0.000179 -0.001365 18 H 0.002910 -0.000344 0.000493 0.000025 -0.000119 -0.000898 19 O 0.226595 -0.034810 -0.036304 0.002058 -0.000020 0.001669 20 O -0.036306 0.002058 0.226603 -0.034809 0.001669 -0.000020 21 C -0.053342 0.005551 -0.053336 0.005552 -0.000118 -0.000118 22 H 0.004159 0.000066 0.004157 0.000066 0.000001 0.000001 23 H 0.003748 -0.000345 0.003751 -0.000344 -0.000006 -0.000006 13 14 15 16 17 18 1 C -0.029303 0.000771 0.002365 -0.024933 0.004050 -0.006290 2 C -0.038504 0.002019 0.002074 0.365885 -0.039161 -0.033021 3 C 0.365913 -0.039161 -0.033029 -0.038509 0.002020 0.002072 4 C -0.024935 0.004049 -0.006289 -0.029301 0.000771 0.002366 5 H -0.000131 0.000015 0.000005 0.005176 -0.000175 -0.000024 6 H 0.005176 -0.000175 -0.000024 -0.000132 0.000015 0.000005 7 C -0.012976 0.000641 0.000493 -0.025156 -0.006427 0.002910 8 H 0.000141 -0.000586 0.000025 -0.002549 0.008629 -0.000344 9 C -0.025131 -0.006429 0.002909 -0.012985 0.000641 0.000493 10 H -0.002550 0.008630 -0.000344 0.000142 -0.000586 0.000025 11 H -0.051170 -0.001366 -0.000897 0.005493 -0.000179 -0.000119 12 H 0.005493 -0.000179 -0.000119 -0.051166 -0.001365 -0.000898 13 C 5.086037 0.359017 0.363291 0.334345 -0.030679 -0.035435 14 H 0.359017 0.627270 -0.042683 -0.030677 -0.012257 0.004905 15 H 0.363291 -0.042683 0.608934 -0.035441 0.004905 -0.011028 16 C 0.334345 -0.030677 -0.035441 5.086093 0.359014 0.363284 17 H -0.030679 -0.012257 0.004905 0.359014 0.627270 -0.042680 18 H -0.035435 0.004905 -0.011028 0.363284 -0.042680 0.608926 19 O 0.000257 -0.000005 -0.000001 0.000866 0.000186 -0.000042 20 O 0.000865 0.000186 -0.000042 0.000257 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 19 20 21 22 23 1 C 0.003098 0.002957 -0.000106 0.000462 -0.000764 2 C -0.032974 -0.000167 0.000364 -0.000134 0.001403 3 C -0.000165 -0.032967 0.000365 -0.000134 0.001402 4 C 0.002951 0.003096 -0.000109 0.000462 -0.000763 5 H 0.000095 -0.000046 -0.000235 -0.000005 0.001127 6 H -0.000046 0.000094 -0.000235 -0.000005 0.001127 7 C 0.226595 -0.036306 -0.053342 0.004159 0.003748 8 H -0.034810 0.002058 0.005551 0.000066 -0.000345 9 C -0.036304 0.226603 -0.053336 0.004157 0.003751 10 H 0.002058 -0.034809 0.005552 0.000066 -0.000344 11 H -0.000020 0.001669 -0.000118 0.000001 -0.000006 12 H 0.001669 -0.000020 -0.000118 0.000001 -0.000006 13 C 0.000257 0.000865 -0.000034 0.000005 -0.000039 14 H -0.000005 0.000186 -0.000011 0.000000 -0.000003 15 H -0.000001 -0.000042 0.000001 0.000000 0.000002 16 C 0.000866 0.000257 -0.000034 0.000005 -0.000039 17 H 0.000186 -0.000005 -0.000011 0.000000 -0.000003 18 H -0.000042 -0.000001 0.000001 0.000000 0.000002 19 O 8.234609 -0.040873 0.250647 -0.037547 -0.044656 20 O -0.040873 8.234584 0.250634 -0.037546 -0.044656 21 C 0.250647 0.250634 4.669247 0.355660 0.361532 22 H -0.037547 -0.037546 0.355660 0.620100 -0.059681 23 H -0.044656 -0.044656 0.361532 -0.059681 0.626084 Mulliken charges: 1 1 C -0.105812 2 C -0.157522 3 C -0.157537 4 C -0.105786 5 H 0.121505 6 H 0.121507 7 C 0.087822 8 H 0.165585 9 C 0.087853 10 H 0.165589 11 H 0.128115 12 H 0.128120 13 C -0.269653 14 H 0.126029 15 H 0.144891 16 C -0.269639 17 H 0.126027 18 H 0.144891 19 O -0.495586 20 O -0.495565 21 C 0.208132 22 H 0.149909 23 H 0.151127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015693 2 C -0.029402 3 C -0.029422 4 C 0.015720 7 C 0.253407 9 C 0.253442 13 C 0.001267 16 C 0.001279 19 O -0.495586 20 O -0.495565 21 C 0.509168 APT charges: 1 1 C -0.497445 2 C -0.482176 3 C -0.482117 4 C -0.497412 5 H 0.489218 6 H 0.489220 7 C -0.353771 8 H 0.483239 9 C -0.353739 10 H 0.483180 11 H 0.466528 12 H 0.466520 13 C -0.945909 14 H 0.407757 15 H 0.558173 16 C -0.945876 17 H 0.407758 18 H 0.558162 19 O -0.333016 20 O -0.332970 21 C -0.524159 22 H 0.634350 23 H 0.304483 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008226 2 C -0.015656 3 C -0.015590 4 C -0.008192 7 C 0.129468 9 C 0.129441 13 C 0.020021 16 C 0.020044 19 O -0.333016 20 O -0.332970 21 C 0.414675 Electronic spatial extent (au): = 1410.9194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4380 Y= 0.0000 Z= -0.6646 Tot= 0.7960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6241 YY= -66.2820 ZZ= -62.7809 XY= -0.0009 XZ= 3.8735 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0617 YY= -1.7197 ZZ= 1.7814 XY= -0.0009 XZ= 3.8735 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3730 YYY= 0.0011 ZZZ= -3.1492 XYY= -4.3880 XXY= -0.0030 XXZ= 2.3012 XZZ= 9.8005 YZZ= -0.0007 YYZ= -2.9593 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7362 YYYY= -455.1782 ZZZZ= -374.1932 XXXY= -0.0117 XXXZ= 9.5849 YYYX= 0.0022 YYYZ= -0.0013 ZZZX= 10.5909 ZZZY= 0.0008 XXYY= -266.3867 XXZZ= -239.5917 YYZZ= -133.2989 XXYZ= -0.0007 YYXZ= 2.6227 ZZXY= 0.0008 N-N= 6.586012445185D+02 E-N=-2.482271513021D+03 KE= 4.957890659467D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163910 29.027131 2 O -19.163900 29.027148 3 O -10.286459 15.889738 4 O -10.242682 15.882574 5 O -10.242147 15.893709 6 O -10.187135 15.882973 7 O -10.187127 15.888025 8 O -10.186835 15.885226 9 O -10.186670 15.891346 10 O -10.168965 15.876888 11 O -10.168457 15.886273 12 O -1.082299 2.281194 13 O -0.993387 2.765548 14 O -0.837184 1.387764 15 O -0.757762 1.701611 16 O -0.738130 1.479139 17 O -0.733937 1.508606 18 O -0.638592 1.878888 19 O -0.608258 1.658161 20 O -0.605053 1.474509 21 O -0.588937 1.404271 22 O -0.528064 1.220390 23 O -0.500990 1.094774 24 O -0.491874 1.131462 25 O -0.473672 1.379840 26 O -0.455841 1.073719 27 O -0.443113 1.579161 28 O -0.425377 1.499249 29 O -0.410447 1.463132 30 O -0.399140 1.225075 31 O -0.392704 1.412468 32 O -0.383718 1.619376 33 O -0.360426 1.477825 34 O -0.355802 1.406790 35 O -0.342289 2.176235 36 O -0.331822 1.831877 37 O -0.323119 1.599347 38 O -0.319421 1.390265 39 O -0.273355 1.543214 40 O -0.198838 1.477024 41 O -0.186865 1.722589 42 V 0.005916 1.530634 43 V 0.019112 1.559296 44 V 0.078061 0.905453 45 V 0.101097 1.301770 46 V 0.106972 1.765975 47 V 0.113308 0.959993 48 V 0.129693 1.412715 49 V 0.136532 1.020811 50 V 0.141426 1.650648 51 V 0.145589 1.326910 52 V 0.165783 1.506783 53 V 0.171158 1.265983 54 V 0.177465 2.081798 55 V 0.186041 1.325625 56 V 0.193992 1.257343 57 V 0.201054 1.189935 58 V 0.204917 1.857630 59 V 0.242645 1.294860 60 V 0.243550 1.344120 61 V 0.246195 1.479912 62 V 0.309017 1.659792 63 V 0.313269 1.479154 64 V 0.327747 1.969852 65 V 0.360818 2.360726 66 V 0.434737 1.985474 67 V 0.467524 1.773588 68 V 0.477480 1.914352 69 V 0.497641 1.772956 70 V 0.506209 2.037426 71 V 0.524939 2.185270 72 V 0.535787 2.539160 73 V 0.537505 1.838540 74 V 0.567296 1.920595 75 V 0.568549 2.043411 76 V 0.577415 1.970428 77 V 0.583390 2.334141 78 V 0.604435 2.045966 79 V 0.641476 2.022155 80 V 0.652263 2.614708 81 V 0.659466 2.489295 82 V 0.688225 2.482720 83 V 0.702205 2.264419 84 V 0.726606 2.406932 85 V 0.744895 2.523310 86 V 0.774377 2.631461 87 V 0.775895 2.353585 88 V 0.801060 2.692998 89 V 0.816258 2.476615 90 V 0.837219 2.554379 91 V 0.837934 2.585423 92 V 0.848572 2.554617 93 V 0.848784 2.770747 94 V 0.863251 2.746091 95 V 0.864887 2.527264 96 V 0.880498 2.371586 97 V 0.884235 2.798226 98 V 0.892384 2.699419 99 V 0.893267 2.452098 100 V 0.907810 2.747441 101 V 0.938224 2.572182 102 V 0.944822 2.524490 103 V 0.954401 2.755097 104 V 0.962562 2.530059 105 V 0.982517 2.441687 106 V 1.029848 2.690007 107 V 1.064494 2.450707 108 V 1.086247 2.993992 109 V 1.122038 2.877145 110 V 1.144932 2.503318 111 V 1.147225 2.554018 112 V 1.196557 2.585835 113 V 1.224658 2.451450 114 V 1.231730 2.877276 115 V 1.245498 2.478100 116 V 1.297451 2.511396 117 V 1.344892 2.607459 118 V 1.374635 3.124163 119 V 1.431240 2.578101 120 V 1.440105 2.656740 121 V 1.463589 2.576126 122 V 1.476317 2.705427 123 V 1.480438 2.654422 124 V 1.543901 2.793808 125 V 1.580733 2.915854 126 V 1.633079 2.802566 127 V 1.652853 2.866727 128 V 1.657429 2.802550 129 V 1.710518 2.860748 130 V 1.726726 2.975181 131 V 1.756276 2.871131 132 V 1.763782 3.101064 133 V 1.787075 3.000098 134 V 1.854160 3.079465 135 V 1.867173 3.244055 136 V 1.890515 3.359324 137 V 1.904239 3.244845 138 V 1.937033 3.850790 139 V 1.971090 3.351399 140 V 1.985202 3.390059 141 V 1.994311 3.626938 142 V 2.016994 3.348403 143 V 2.027822 3.710595 144 V 2.029066 3.573625 145 V 2.070527 3.515217 146 V 2.094929 3.415723 147 V 2.120241 3.509936 148 V 2.152121 3.660119 149 V 2.172371 3.668608 150 V 2.198749 3.524806 151 V 2.241585 3.550206 152 V 2.248860 3.642892 153 V 2.288160 3.666986 154 V 2.297451 3.636169 155 V 2.319302 3.622376 156 V 2.328092 3.671561 157 V 2.367141 3.732987 158 V 2.407001 3.698374 159 V 2.410559 3.830582 160 V 2.447952 3.862714 161 V 2.458515 3.838744 162 V 2.462198 3.861110 163 V 2.515013 3.921323 164 V 2.548403 4.010332 165 V 2.594701 4.321058 166 V 2.632901 4.380395 167 V 2.658543 4.255543 168 V 2.685530 4.264783 169 V 2.695442 4.394468 170 V 2.700878 4.328801 171 V 2.735183 4.248751 172 V 2.755516 4.280735 173 V 2.839747 4.447323 174 V 2.853359 4.627095 175 V 2.869584 4.634589 176 V 2.939315 4.756081 177 V 3.125339 4.954540 178 V 3.133008 4.821260 179 V 4.016002 10.859648 180 V 4.118458 10.602744 181 V 4.151366 10.153219 182 V 4.247218 10.260380 183 V 4.287164 10.374955 184 V 4.389989 10.568925 185 V 4.421295 10.507624 186 V 4.464726 10.424720 187 V 4.521893 10.546699 188 V 4.645708 10.712863 189 V 4.892611 11.636182 Total kinetic energy from orbitals= 4.957890659467D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.810 0.007 173.591 -16.426 0.003 165.681 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 0.004979845 0.015245011 0.013698084 2 6 -0.011017319 0.001648716 -0.018257484 3 6 -0.011015280 -0.001662568 -0.018256857 4 6 0.004973888 -0.015245750 0.013704747 5 1 -0.001480075 -0.000388140 -0.000141221 6 1 -0.001477967 0.000388282 -0.000142081 7 6 -0.004295047 -0.014614577 0.020480514 8 1 -0.000362357 0.003916603 -0.011767321 9 6 -0.004294335 0.014634667 0.020469255 10 1 -0.000368142 -0.003919517 -0.011777594 11 1 0.001646829 0.000156772 0.003610023 12 1 0.001648982 -0.000151530 0.003610128 13 6 0.014042560 0.008919283 -0.000103076 14 1 -0.000764122 0.000225673 0.004953298 15 1 -0.005671721 -0.002515413 -0.003751830 16 6 0.014042054 -0.008922888 -0.000099839 17 1 -0.000764978 -0.000224130 0.004953538 18 1 -0.005672036 0.002516244 -0.003752035 19 8 -0.003983110 0.018074742 -0.000475188 20 8 -0.003987681 -0.018077458 -0.000468579 21 6 0.022883174 -0.000005258 -0.021291626 22 1 -0.000566315 0.000000605 0.007631640 23 1 -0.008496850 0.000000631 -0.002826496 ------------------------------------------------------------------- Cartesian Forces: Max 0.022883174 RMS 0.009295998 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480245 RMS 0.003591140 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04644 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11897 0.12700 0.14579 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25893 0.26151 0.28652 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32176 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35974 0.36063 0.37417 0.38793 0.39131 Eigenvalues --- 0.41545 0.41728 0.43884 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.55192 -0.55180 0.18634 -0.18633 0.14235 D67 R13 D3 D33 D6 1 -0.14233 0.13195 0.12185 -0.12184 0.12041 RFO step: Lambda0=4.216903975D-03 Lambda=-1.19709470D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930082 RMS(Int)= 0.00049634 Iteration 2 RMS(Cart)= 0.00048835 RMS(Int)= 0.00016076 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62362 0.01191 0.00000 -0.00453 -0.00467 2.61895 R2 2.66062 -0.01156 0.00000 0.00281 0.00252 2.66314 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 4.04760 0.00084 0.00000 0.18364 0.18377 4.23136 R5 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R6 2.85369 0.00360 0.00000 0.00563 0.00558 2.85928 R7 2.62358 0.01191 0.00000 -0.00451 -0.00465 2.61893 R8 4.04811 0.00084 0.00000 0.18355 0.18368 4.23179 R9 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 2.85368 0.00360 0.00000 0.00563 0.00559 2.85927 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.02814 0.00529 0.00000 0.00886 0.00886 2.03699 R13 2.64442 0.00246 0.00000 -0.02294 -0.02279 2.62163 R14 2.66730 -0.00893 0.00000 -0.03078 -0.03087 2.63644 R15 2.02811 0.00530 0.00000 0.00887 0.00887 2.03698 R16 2.66724 -0.00893 0.00000 -0.03077 -0.03085 2.63640 R17 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R18 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R19 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R20 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R21 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R22 2.74588 -0.01548 0.00000 -0.04368 -0.04348 2.70240 R23 2.74590 -0.01548 0.00000 -0.04368 -0.04348 2.70242 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 A1 2.06024 -0.00030 0.00000 0.00496 0.00480 2.06504 A2 2.10991 -0.00011 0.00000 -0.00750 -0.00759 2.10232 A3 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A4 1.70228 0.00253 0.00000 0.00322 0.00323 1.70551 A5 2.09653 -0.00077 0.00000 -0.00752 -0.00767 2.08886 A6 2.09449 0.00006 0.00000 0.00585 0.00600 2.10049 A7 1.71228 0.00002 0.00000 0.00308 0.00327 1.71554 A8 1.66240 0.00101 0.00000 -0.01269 -0.01285 1.64954 A9 2.01601 -0.00078 0.00000 0.00429 0.00427 2.02029 A10 1.70212 0.00253 0.00000 0.00326 0.00327 1.70539 A11 2.09656 -0.00076 0.00000 -0.00754 -0.00768 2.08888 A12 2.09453 0.00006 0.00000 0.00584 0.00599 2.10052 A13 1.71232 0.00001 0.00000 0.00307 0.00326 1.71558 A14 1.66230 0.00101 0.00000 -0.01266 -0.01283 1.64947 A15 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A16 2.06026 -0.00030 0.00000 0.00496 0.00480 2.06506 A17 2.09696 0.00015 0.00000 -0.00215 -0.00227 2.09469 A18 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A19 1.53328 0.00226 0.00000 0.00128 0.00045 1.53373 A20 1.88253 -0.00061 0.00000 -0.00883 -0.00861 1.87392 A21 1.77895 0.00557 0.00000 0.01668 0.01660 1.79555 A22 2.29949 -0.00319 0.00000 -0.03812 -0.03820 2.26129 A23 1.94729 0.00302 0.00000 0.03836 0.03849 1.98578 A24 1.90616 -0.00306 0.00000 -0.00135 -0.00143 1.90474 A25 1.88256 -0.00062 0.00000 -0.00887 -0.00865 1.87390 A26 1.53295 0.00227 0.00000 0.00139 0.00056 1.53350 A27 1.77889 0.00558 0.00000 0.01671 0.01662 1.79551 A28 2.29961 -0.00319 0.00000 -0.03815 -0.03824 2.26138 A29 1.90622 -0.00306 0.00000 -0.00136 -0.00144 1.90477 A30 1.94732 0.00302 0.00000 0.03836 0.03849 1.98581 A31 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A32 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A33 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A34 1.83856 -0.00054 0.00000 -0.00058 -0.00061 1.83795 A35 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A36 1.90604 0.00023 0.00000 -0.00330 -0.00316 1.90288 A37 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A38 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A39 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A40 1.92713 0.00171 0.00000 0.00918 0.00917 1.93629 A41 1.90605 0.00023 0.00000 -0.00330 -0.00316 1.90289 A42 1.83856 -0.00054 0.00000 -0.00058 -0.00061 1.83795 A43 1.86979 0.00119 0.00000 -0.00282 -0.00282 1.86697 A44 1.86978 0.00119 0.00000 -0.00281 -0.00282 1.86696 A45 1.85873 0.00363 0.00000 0.01216 0.01206 1.87079 A46 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A47 1.89742 0.00171 0.00000 0.01534 0.01503 1.91246 A48 1.88611 0.00076 0.00000 0.01880 0.01841 1.90451 A49 1.89741 0.00171 0.00000 0.01534 0.01503 1.91244 A50 2.03079 -0.00764 0.00000 -0.07379 -0.07370 1.95709 D1 -1.13634 0.00079 0.00000 -0.00655 -0.00634 -1.14268 D2 -2.95071 -0.00061 0.00000 -0.01013 -0.01008 -2.96079 D3 0.61841 0.00355 0.00000 -0.01813 -0.01810 0.60031 D4 1.81387 -0.00074 0.00000 -0.03448 -0.03432 1.77955 D5 -0.00050 -0.00214 0.00000 -0.03806 -0.03806 -0.03856 D6 -2.71457 0.00202 0.00000 -0.04606 -0.04608 -2.76065 D7 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D8 2.95163 -0.00154 0.00000 -0.02831 -0.02844 2.92320 D9 -2.95176 0.00155 0.00000 0.02835 0.02848 -2.92328 D10 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D11 -2.95431 -0.00331 0.00000 -0.04671 -0.04666 -3.00097 D12 0.99933 -0.00063 0.00000 -0.00380 -0.00369 0.99564 D13 -1.00653 0.00050 0.00000 -0.00648 -0.00624 -1.01278 D14 -0.82473 -0.00347 0.00000 -0.05297 -0.05301 -0.87774 D15 3.12891 -0.00079 0.00000 -0.01006 -0.01004 3.11887 D16 1.12305 0.00034 0.00000 -0.01274 -0.01260 1.11045 D17 1.21274 -0.00406 0.00000 -0.05065 -0.05072 1.16203 D18 -1.11680 -0.00138 0.00000 -0.00774 -0.00774 -1.12455 D19 -3.12267 -0.00025 0.00000 -0.01042 -0.01030 -3.13297 D20 -0.58845 -0.00301 0.00000 0.01885 0.01877 -0.56967 D21 -2.76311 -0.00298 0.00000 0.01342 0.01346 -2.74965 D22 1.51555 -0.00251 0.00000 0.01669 0.01670 1.53226 D23 1.18889 0.00059 0.00000 0.01616 0.01596 1.20485 D24 -0.98577 0.00062 0.00000 0.01073 0.01064 -0.97513 D25 -2.99030 0.00109 0.00000 0.01400 0.01389 -2.97641 D26 2.96179 0.00097 0.00000 0.01402 0.01390 2.97569 D27 0.78713 0.00100 0.00000 0.00859 0.00859 0.79571 D28 -1.21740 0.00147 0.00000 0.01187 0.01183 -1.20556 D29 1.13628 -0.00079 0.00000 0.00657 0.00637 1.14264 D30 -1.81396 0.00074 0.00000 0.03450 0.03434 -1.77962 D31 2.95061 0.00061 0.00000 0.01017 0.01012 2.96073 D32 0.00037 0.00214 0.00000 0.03810 0.03809 0.03846 D33 -0.61827 -0.00355 0.00000 0.01811 0.01808 -0.60020 D34 2.71468 -0.00202 0.00000 0.04603 0.04605 2.76072 D35 -0.99940 0.00063 0.00000 0.00381 0.00370 -0.99570 D36 2.95424 0.00332 0.00000 0.04673 0.04668 3.00092 D37 1.00651 -0.00050 0.00000 0.00647 0.00623 1.01274 D38 -3.12899 0.00079 0.00000 0.01008 0.01006 -3.11893 D39 0.82465 0.00347 0.00000 0.05299 0.05303 0.87768 D40 -1.12308 -0.00034 0.00000 0.01273 0.01259 -1.11049 D41 1.11672 0.00138 0.00000 0.00775 0.00776 1.12448 D42 -1.21282 0.00406 0.00000 0.05067 0.05073 -1.16209 D43 3.12263 0.00025 0.00000 0.01041 0.01029 3.13292 D44 2.76300 0.00298 0.00000 -0.01340 -0.01344 2.74956 D45 -1.51566 0.00251 0.00000 -0.01668 -0.01669 -1.53235 D46 0.58834 0.00301 0.00000 -0.01884 -0.01876 0.56958 D47 0.98591 -0.00062 0.00000 -0.01077 -0.01068 0.97522 D48 2.99043 -0.00109 0.00000 -0.01405 -0.01393 2.97650 D49 -1.18876 -0.00059 0.00000 -0.01620 -0.01600 -1.20476 D50 -0.78700 -0.00100 0.00000 -0.00863 -0.00863 -0.79563 D51 1.21752 -0.00147 0.00000 -0.01191 -0.01188 1.20564 D52 -2.96166 -0.00097 0.00000 -0.01407 -0.01395 -2.97561 D53 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D54 1.80746 0.00092 0.00000 -0.02769 -0.02736 1.78010 D55 -1.92002 -0.00472 0.00000 -0.01439 -0.01434 -1.93436 D56 -1.80776 -0.00092 0.00000 0.02778 0.02745 -1.78032 D57 -0.00035 0.00000 0.00000 0.00010 0.00010 -0.00025 D58 2.55536 -0.00564 0.00000 0.01339 0.01311 2.56847 D59 1.92014 0.00472 0.00000 0.01438 0.01432 1.93446 D60 -2.55563 0.00564 0.00000 -0.01331 -0.01303 -2.56866 D61 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D62 1.89190 0.00059 0.00000 0.01093 0.01101 1.90291 D63 -2.77820 0.00602 0.00000 0.02784 0.02793 -2.75027 D64 -0.09652 -0.00019 0.00000 0.01347 0.01338 -0.08314 D65 -1.89203 -0.00058 0.00000 -0.01087 -0.01096 -1.90299 D66 0.09640 0.00019 0.00000 -0.01346 -0.01336 0.08304 D67 2.77844 -0.00602 0.00000 -0.02791 -0.02800 2.75044 D68 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D69 2.18115 -0.00176 0.00000 -0.00413 -0.00420 2.17695 D70 -2.08826 -0.00132 0.00000 -0.00157 -0.00161 -2.08987 D71 -2.18106 0.00176 0.00000 0.00412 0.00419 -2.17687 D72 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D73 2.01382 0.00044 0.00000 0.00255 0.00258 2.01641 D74 2.08836 0.00132 0.00000 0.00156 0.00160 2.08996 D75 -2.01372 -0.00044 0.00000 -0.00256 -0.00260 -2.01632 D76 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00005 D77 0.15261 0.00084 0.00000 -0.02008 -0.02009 0.13252 D78 2.17545 0.00393 0.00000 0.01703 0.01730 2.19276 D79 -1.88901 -0.00396 0.00000 -0.05223 -0.05245 -1.94145 D80 -0.15256 -0.00084 0.00000 0.02008 0.02008 -0.13248 D81 -2.17542 -0.00393 0.00000 -0.01703 -0.01731 -2.19272 D82 1.88906 0.00396 0.00000 0.05222 0.05244 1.94150 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190810 0.001800 NO RMS Displacement 0.039257 0.001200 NO Predicted change in Energy=-4.005418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656616 -0.704391 1.485755 2 6 0 1.032100 -1.362029 0.325060 3 6 0 1.032422 1.362096 0.324668 4 6 0 0.656750 0.704881 1.485530 5 1 0 0.179708 -1.248011 2.297341 6 1 0 0.179925 1.248845 2.296935 7 6 0 -0.672431 -0.693797 -0.964045 8 1 0 -0.320072 -1.380494 -1.716524 9 6 0 -0.672383 0.693511 -0.964284 10 1 0 -0.319815 1.379989 -1.716855 11 1 0 0.880873 2.437033 0.240469 12 1 0 0.880391 -2.436977 0.241240 13 6 0 2.098584 0.775997 -0.574851 14 1 0 2.001419 1.169119 -1.597937 15 1 0 3.077004 1.135237 -0.216850 16 6 0 2.098423 -0.776438 -0.574606 17 1 0 2.001218 -1.169858 -1.597573 18 1 0 3.076750 -1.135773 -0.216447 19 8 0 -1.789397 -1.150919 -0.264153 20 8 0 -1.789240 1.150995 -0.264498 21 6 0 -2.441795 0.000158 0.278469 22 1 0 -3.493598 0.000186 -0.037984 23 1 0 -2.338804 0.000324 1.370451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385890 0.000000 3 C 2.399942 2.724125 0.000000 4 C 1.409272 2.399937 1.385879 0.000000 5 H 1.087030 2.151619 3.381008 2.168038 0.000000 6 H 2.168035 3.381000 2.151608 1.087032 2.496855 7 C 2.787113 2.239141 2.965468 3.118242 3.416128 8 H 3.415498 2.448831 3.676616 3.944124 4.047029 9 C 3.118183 2.965285 2.239367 2.787169 3.890214 10 H 3.943954 3.676378 2.448812 3.415365 4.823865 11 H 3.386676 3.803012 1.088829 2.144938 4.278072 12 H 2.144935 1.088831 3.803028 3.386671 2.476318 13 C 2.918376 2.553113 1.513059 2.515773 4.003521 14 H 3.850674 3.323283 2.161621 3.395794 4.932984 15 H 3.484448 3.272865 2.127210 2.990140 4.516121 16 C 2.515768 1.513063 2.553112 2.918371 3.485961 17 H 3.395810 2.161628 3.323307 3.850683 4.300507 18 H 2.990089 2.127208 3.272832 3.484413 3.837262 19 O 3.040485 2.890083 3.824214 3.533980 3.232345 20 O 3.533844 3.823980 2.890235 3.040473 4.024301 21 C 3.399129 3.731711 3.731915 3.399207 3.536389 22 H 4.476884 4.740187 4.740378 4.476950 4.528236 23 H 3.079361 3.783100 3.783286 3.079446 2.959792 6 7 8 9 10 6 H 0.000000 7 C 3.890290 0.000000 8 H 4.824031 1.077931 0.000000 9 C 3.416193 1.387308 2.234163 0.000000 10 H 4.046906 2.234200 2.760483 1.077924 0.000000 11 H 2.476322 3.696716 4.454841 2.627528 2.527867 12 H 4.278062 2.627289 2.527866 3.696532 4.454645 13 C 3.485971 3.160742 3.435661 2.799414 2.741830 14 H 4.300491 3.319902 3.450205 2.788715 2.333824 15 H 3.837329 4.238152 4.485315 3.848595 3.721330 16 C 4.003518 2.799309 2.741894 3.160691 3.435519 17 H 4.932994 2.788618 2.333860 3.319840 3.450093 18 H 4.516092 3.848455 3.721360 4.238106 4.485191 19 O 4.024458 1.395142 2.078702 2.267119 3.267340 20 O 3.232356 2.267131 3.267302 1.395121 2.078699 21 C 3.536500 2.270696 3.223027 2.270682 3.223050 22 H 4.528330 3.049292 3.846432 3.049261 3.846475 23 H 2.959928 2.951012 3.938445 2.951010 3.938433 11 12 13 14 15 11 H 0.000000 12 H 4.874010 0.000000 13 C 2.215086 3.531742 0.000000 14 H 2.498593 4.200381 1.100314 0.000000 15 H 2.593609 4.218491 1.102055 1.750837 0.000000 16 C 3.531739 2.215083 1.552436 2.200411 2.177180 17 H 4.200386 2.498614 2.200408 2.338978 2.894335 18 H 4.218483 2.593569 2.177184 2.894370 2.271011 19 O 4.500931 3.006183 4.350394 4.640241 5.376858 20 O 3.006391 4.500693 3.918177 4.018393 4.866503 21 C 4.120670 4.120429 4.684562 4.962814 5.656049 22 H 5.015153 5.014929 5.671209 5.830530 6.670319 23 H 4.192938 4.192705 4.906759 5.386552 5.756608 16 17 18 19 20 16 C 0.000000 17 H 1.100313 0.000000 18 H 1.102054 1.750840 0.000000 19 O 3.918132 4.018348 4.866404 0.000000 20 O 4.350298 4.640152 5.376753 2.301914 0.000000 21 C 4.684487 4.962744 5.655937 1.430049 1.430058 22 H 5.671139 5.830465 6.670212 2.068936 2.068939 23 H 4.906689 5.386491 5.756491 2.073436 2.073433 21 22 23 21 C 0.000000 22 H 1.098378 0.000000 23 H 1.096828 1.821329 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 -0.700187 0.704450 1.465631 2 6 0 -1.042168 1.362030 0.294594 3 6 0 -1.042441 -1.362095 0.294317 4 6 0 -0.700294 -0.704822 1.465465 5 1 0 -0.246808 1.248113 2.290562 6 1 0 -0.246977 -1.248742 2.290264 7 6 0 0.698715 0.693766 -0.944962 8 1 0 0.368117 1.380423 -1.707288 9 6 0 0.698693 -0.693543 -0.945140 10 1 0 0.367908 -1.380060 -1.707501 11 1 0 -0.888519 -2.437034 0.214557 12 1 0 -0.888129 2.436976 0.215119 13 6 0 -2.082320 -0.776054 -0.635497 14 1 0 -1.955787 -1.169220 -1.655350 15 1 0 -3.070619 -1.135293 -0.305746 16 6 0 -2.082188 0.776382 -0.635318 17 1 0 -1.955630 1.169757 -1.655087 18 1 0 -3.070409 1.135718 -0.305439 19 8 0 1.795099 1.150936 -0.213281 20 8 0 1.794984 -1.150977 -0.213525 21 6 0 2.431650 -0.000106 0.347919 22 1 0 3.492113 -0.000131 0.061823 23 1 0 2.297320 -0.000224 1.436490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376718 1.0404371 0.9659591 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 653.9156092159 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000023 0.013856 -0.000007 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) = -500.489121713 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 0.002932205 0.004705888 0.004935498 2 6 -0.004618117 0.000726895 -0.006804252 3 6 -0.004619241 -0.000733498 -0.006804905 4 6 0.002930908 -0.004705759 0.004937500 5 1 -0.000908812 -0.000056904 -0.000292969 6 1 -0.000907887 0.000056955 -0.000292967 7 6 -0.000439106 -0.006633249 0.006955443 8 1 -0.000158659 0.002436389 -0.004636338 9 6 -0.000434515 0.006642371 0.006952227 10 1 -0.000163409 -0.002438400 -0.004640974 11 1 0.000904582 0.000172681 0.001927313 12 1 0.000904973 -0.000170987 0.001926822 13 6 0.004721731 0.002880570 0.000218873 14 1 -0.000432354 0.000036095 0.001383707 15 1 -0.001480328 -0.000606642 -0.001112373 16 6 0.004721658 -0.002881376 0.000219674 17 1 -0.000432565 -0.000035880 0.001383865 18 1 -0.001480382 0.000607150 -0.001112306 19 8 -0.001787105 0.004431509 -0.000189553 20 8 -0.001788425 -0.004432767 -0.000188008 21 6 0.005967117 -0.000001411 -0.006586681 22 1 -0.000467057 0.000000214 0.002491711 23 1 -0.002965210 0.000000156 -0.000671308 ------------------------------------------------------------------- Cartesian Forces: Max 0.006955443 RMS 0.003210451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003891326 RMS 0.001175100 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12697 0.14576 0.18650 0.19101 Eigenvalues --- 0.23559 0.25518 0.25893 0.26144 0.28657 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36065 0.37512 0.38793 0.39129 Eigenvalues --- 0.41542 0.41744 0.43864 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.55907 -0.55897 0.17960 -0.17958 0.14574 D67 R13 D3 D33 D6 1 -0.14573 0.12719 0.11963 -0.11962 0.11606 RFO step: Lambda0=5.912759300D-04 Lambda=-2.37028876D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505246 RMS(Int)= 0.00048801 Iteration 2 RMS(Cart)= 0.00053726 RMS(Int)= 0.00009792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61895 0.00389 0.00000 -0.00452 -0.00457 2.61439 R2 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R3 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R4 4.23136 0.00085 0.00000 0.11089 0.11092 4.34228 R5 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R6 2.85928 0.00121 0.00000 0.00296 0.00296 2.86223 R7 2.61893 0.00389 0.00000 -0.00449 -0.00454 2.61440 R8 4.23179 0.00085 0.00000 0.11044 0.11047 4.34226 R9 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R10 2.85927 0.00121 0.00000 0.00298 0.00297 2.86224 R11 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R12 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R13 2.62163 0.00190 0.00000 -0.00998 -0.00991 2.61172 R14 2.63644 -0.00146 0.00000 -0.01141 -0.01143 2.62500 R15 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R16 2.63640 -0.00146 0.00000 -0.01137 -0.01138 2.62501 R17 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R18 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R19 2.93368 0.00109 0.00000 0.01024 0.01023 2.94390 R20 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R21 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R22 2.70240 -0.00359 0.00000 -0.01188 -0.01184 2.69056 R23 2.70242 -0.00359 0.00000 -0.01190 -0.01186 2.69056 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 R25 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 A1 2.06504 -0.00011 0.00000 0.00318 0.00312 2.06816 A2 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A3 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A4 1.70551 0.00113 0.00000 0.00239 0.00242 1.70793 A5 2.08886 -0.00032 0.00000 -0.00968 -0.00978 2.07908 A6 2.10049 -0.00011 0.00000 0.00311 0.00317 2.10366 A7 1.71554 0.00007 0.00000 0.01322 0.01331 1.72885 A8 1.64954 0.00032 0.00000 -0.00916 -0.00925 1.64030 A9 2.02029 -0.00020 0.00000 0.00408 0.00412 2.02441 A10 1.70539 0.00113 0.00000 0.00251 0.00253 1.70792 A11 2.08888 -0.00032 0.00000 -0.00970 -0.00981 2.07908 A12 2.10052 -0.00011 0.00000 0.00308 0.00315 2.10366 A13 1.71558 0.00006 0.00000 0.01322 0.01331 1.72889 A14 1.64947 0.00032 0.00000 -0.00910 -0.00918 1.64029 A15 2.02030 -0.00020 0.00000 0.00406 0.00410 2.02440 A16 2.06506 -0.00011 0.00000 0.00316 0.00310 2.06816 A17 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09118 A18 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A19 1.53373 0.00095 0.00000 0.01018 0.00981 1.54354 A20 1.87392 -0.00033 0.00000 -0.00525 -0.00518 1.86875 A21 1.79555 0.00236 0.00000 0.01200 0.01200 1.80755 A22 2.26129 -0.00151 0.00000 -0.03787 -0.03783 2.22346 A23 1.98578 0.00117 0.00000 0.02804 0.02799 2.01377 A24 1.90474 -0.00104 0.00000 0.00230 0.00217 1.90691 A25 1.87390 -0.00034 0.00000 -0.00519 -0.00512 1.86879 A26 1.53350 0.00095 0.00000 0.01039 0.01003 1.54353 A27 1.79551 0.00236 0.00000 0.01205 0.01204 1.80756 A28 2.26138 -0.00151 0.00000 -0.03797 -0.03793 2.22344 A29 1.90477 -0.00104 0.00000 0.00226 0.00213 1.90690 A30 1.98581 0.00117 0.00000 0.02801 0.02795 2.01376 A31 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A32 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A33 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A34 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A35 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A36 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A37 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96856 A38 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A39 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A40 1.93629 0.00054 0.00000 0.00177 0.00178 1.93807 A41 1.90289 0.00005 0.00000 0.00062 0.00065 1.90354 A42 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A43 1.86697 0.00056 0.00000 -0.00233 -0.00278 1.86419 A44 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86420 A45 1.87079 0.00096 0.00000 0.00815 0.00775 1.87855 A46 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A47 1.91246 0.00062 0.00000 0.00441 0.00445 1.91691 A48 1.90451 0.00032 0.00000 0.00997 0.00992 1.91443 A49 1.91244 0.00062 0.00000 0.00444 0.00448 1.91691 A50 1.95709 -0.00267 0.00000 -0.03498 -0.03496 1.92212 D1 -1.14268 0.00029 0.00000 -0.00341 -0.00332 -1.14601 D2 -2.96079 -0.00040 0.00000 -0.01782 -0.01775 -2.97854 D3 0.60031 0.00134 0.00000 -0.01203 -0.01202 0.58829 D4 1.77955 -0.00043 0.00000 -0.03385 -0.03379 1.74576 D5 -0.03856 -0.00112 0.00000 -0.04826 -0.04821 -0.08678 D6 -2.76065 0.00062 0.00000 -0.04247 -0.04248 -2.80313 D7 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D8 2.92320 -0.00073 0.00000 -0.03059 -0.03065 2.89255 D9 -2.92328 0.00073 0.00000 0.03069 0.03075 -2.89253 D10 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D11 -3.00097 -0.00161 0.00000 -0.04058 -0.04058 -3.04155 D12 0.99564 -0.00027 0.00000 -0.00273 -0.00270 0.99294 D13 -1.01278 -0.00004 0.00000 -0.00865 -0.00848 -1.02126 D14 -0.87774 -0.00164 0.00000 -0.04675 -0.04676 -0.92450 D15 3.11887 -0.00030 0.00000 -0.00890 -0.00888 3.10999 D16 1.11045 -0.00007 0.00000 -0.01482 -0.01466 1.09579 D17 1.16203 -0.00176 0.00000 -0.04229 -0.04233 1.11969 D18 -1.12455 -0.00043 0.00000 -0.00444 -0.00446 -1.12900 D19 -3.13297 -0.00020 0.00000 -0.01036 -0.01024 3.13998 D20 -0.56967 -0.00117 0.00000 0.01226 0.01224 -0.55743 D21 -2.74965 -0.00111 0.00000 0.01421 0.01421 -2.73544 D22 1.53226 -0.00098 0.00000 0.01523 0.01523 1.54748 D23 1.20485 0.00033 0.00000 0.01008 0.01003 1.21487 D24 -0.97513 0.00039 0.00000 0.01203 0.01200 -0.96313 D25 -2.97641 0.00052 0.00000 0.01305 0.01301 -2.96339 D26 2.97569 0.00053 0.00000 0.02101 0.02101 2.99670 D27 0.79571 0.00059 0.00000 0.02296 0.02298 0.81869 D28 -1.20556 0.00072 0.00000 0.02398 0.02399 -1.18157 D29 1.14264 -0.00029 0.00000 0.00343 0.00335 1.14599 D30 -1.77962 0.00043 0.00000 0.03391 0.03385 -1.74578 D31 2.96073 0.00040 0.00000 0.01790 0.01784 2.97856 D32 0.03846 0.00112 0.00000 0.04839 0.04834 0.08680 D33 -0.60020 -0.00134 0.00000 0.01191 0.01190 -0.58830 D34 2.76072 -0.00062 0.00000 0.04239 0.04240 2.80312 D35 -0.99570 0.00028 0.00000 0.00276 0.00273 -0.99297 D36 3.00092 0.00161 0.00000 0.04062 0.04061 3.04153 D37 1.01274 0.00004 0.00000 0.00868 0.00850 1.02124 D38 -3.11893 0.00031 0.00000 0.00893 0.00891 -3.11002 D39 0.87768 0.00164 0.00000 0.04679 0.04680 0.92448 D40 -1.11049 0.00007 0.00000 0.01485 0.01469 -1.09580 D41 1.12448 0.00043 0.00000 0.00448 0.00449 1.12897 D42 -1.16209 0.00176 0.00000 0.04233 0.04238 -1.11971 D43 3.13292 0.00020 0.00000 0.01039 0.01027 -3.14000 D44 2.74956 0.00111 0.00000 -0.01413 -0.01413 2.73543 D45 -1.53235 0.00098 0.00000 -0.01515 -0.01514 -1.54749 D46 0.56958 0.00117 0.00000 -0.01218 -0.01215 0.55743 D47 0.97522 -0.00039 0.00000 -0.01211 -0.01209 0.96314 D48 2.97650 -0.00052 0.00000 -0.01313 -0.01310 2.96340 D49 -1.20476 -0.00033 0.00000 -0.01016 -0.01010 -1.21486 D50 -0.79563 -0.00059 0.00000 -0.02308 -0.02310 -0.81873 D51 1.20564 -0.00072 0.00000 -0.02410 -0.02411 1.18154 D52 -2.97561 -0.00053 0.00000 -0.02112 -0.02111 -2.99673 D53 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D54 1.78010 0.00026 0.00000 -0.00912 -0.00907 1.77103 D55 -1.93436 -0.00208 0.00000 -0.01247 -0.01243 -1.94679 D56 -1.78032 -0.00026 0.00000 0.00939 0.00934 -1.77098 D57 -0.00025 0.00000 0.00000 0.00029 0.00029 0.00004 D58 2.56847 -0.00234 0.00000 -0.00305 -0.00307 2.56540 D59 1.93446 0.00208 0.00000 0.01237 0.01233 1.94679 D60 -2.56866 0.00234 0.00000 0.00327 0.00328 -2.56538 D61 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D62 1.90291 0.00032 0.00000 0.03273 0.03270 1.93561 D63 -2.75027 0.00275 0.00000 0.05676 0.05702 -2.69325 D64 -0.08314 -0.00001 0.00000 0.03198 0.03187 -0.05127 D65 -1.90299 -0.00032 0.00000 -0.03267 -0.03265 -1.93564 D66 0.08304 0.00001 0.00000 -0.03186 -0.03175 0.05129 D67 2.75044 -0.00275 0.00000 -0.05695 -0.05722 2.69322 D68 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D69 2.17695 -0.00068 0.00000 -0.00612 -0.00614 2.17081 D70 -2.08987 -0.00050 0.00000 -0.00441 -0.00442 -2.09429 D71 -2.17687 0.00067 0.00000 0.00606 0.00608 -2.17079 D72 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D73 2.01641 0.00017 0.00000 0.00168 0.00170 2.01810 D74 2.08996 0.00050 0.00000 0.00434 0.00434 2.09430 D75 -2.01632 -0.00017 0.00000 -0.00175 -0.00176 -2.01808 D76 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D77 0.13252 0.00015 0.00000 -0.05047 -0.05047 0.08205 D78 2.19276 0.00124 0.00000 -0.02877 -0.02873 2.16402 D79 -1.94145 -0.00147 0.00000 -0.06289 -0.06287 -2.00433 D80 -0.13248 -0.00015 0.00000 0.05043 0.05042 -0.08206 D81 -2.19272 -0.00124 0.00000 0.02873 0.02869 -2.16403 D82 1.94150 0.00147 0.00000 0.06283 0.06281 2.00432 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217443 0.001800 NO RMS Displacement 0.035027 0.001200 NO Predicted change in Energy=-9.745535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705886 -0.705344 1.509779 2 6 0 1.065515 -1.365633 0.348450 3 6 0 1.065712 1.365628 0.347998 4 6 0 0.705991 0.705770 1.509549 5 1 0 0.213190 -1.245867 2.314544 6 1 0 0.213381 1.246631 2.314140 7 6 0 -0.701496 -0.691135 -0.956455 8 1 0 -0.339187 -1.347381 -1.734432 9 6 0 -0.701391 0.690928 -0.956659 10 1 0 -0.339008 1.346880 -1.734850 11 1 0 0.923616 2.443287 0.285054 12 1 0 0.923243 -2.443288 0.285848 13 6 0 2.110482 0.778692 -0.578321 14 1 0 1.982297 1.172898 -1.595377 15 1 0 3.095634 1.137562 -0.249855 16 6 0 2.110371 -0.779155 -0.578059 17 1 0 1.982141 -1.173683 -1.594984 18 1 0 3.095470 -1.138054 -0.249464 19 8 0 -1.813443 -1.149099 -0.261171 20 8 0 -1.813285 1.149257 -0.261520 21 6 0 -2.486586 0.000204 0.241966 22 1 0 -3.530016 0.000223 -0.105558 23 1 0 -2.453870 0.000366 1.338687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383474 0.000000 3 C 2.401694 2.731261 0.000000 4 C 1.411114 2.401692 1.383478 0.000000 5 H 1.087457 2.146236 3.378462 2.167893 0.000000 6 H 2.167894 3.378461 2.146240 1.087457 2.492499 7 C 2.839584 2.297837 3.009135 3.164418 3.441485 8 H 3.468327 2.512353 3.697387 3.978849 4.087742 9 C 3.164382 3.009104 2.297825 2.839564 3.910039 10 H 3.978824 3.697371 2.512338 3.468309 4.839923 11 H 3.385444 3.812089 1.088807 2.136752 4.270058 12 H 2.136750 1.088807 3.812086 3.385441 2.460407 13 C 2.921542 2.559099 1.514630 2.517362 4.008394 14 H 3.846947 3.326122 2.157308 3.389355 4.926220 15 H 3.493352 3.278008 2.128386 2.998723 4.534905 16 C 2.517359 1.514628 2.559099 2.921540 3.490598 17 H 3.389354 2.157309 3.326127 3.846951 4.291714 18 H 2.998714 2.128382 3.278003 3.493340 3.859184 19 O 3.111302 2.950750 3.870978 3.594932 3.278859 20 O 3.594895 3.870947 2.950755 3.111289 4.059474 21 C 3.506711 3.807134 3.807157 3.506727 3.624509 22 H 4.588028 4.815662 4.815678 4.588041 4.628307 23 H 3.242123 3.902896 3.902930 3.242146 3.101388 6 7 8 9 10 6 H 0.000000 7 C 3.910081 0.000000 8 H 4.839956 1.080359 0.000000 9 C 3.441473 1.382063 2.211521 0.000000 10 H 4.087726 2.211516 2.694261 1.080360 0.000000 11 H 2.460408 3.742584 4.476847 2.693188 2.622278 12 H 4.270056 2.693165 2.622266 3.742535 4.476816 13 C 3.490600 3.195403 3.443496 2.838569 2.767743 14 H 4.291715 3.329502 3.429348 2.800435 2.331990 15 H 3.859190 4.273361 4.491872 3.887988 3.747771 16 C 4.008391 2.838579 2.767746 3.195386 3.443494 17 H 4.926224 2.800442 2.331991 3.329501 3.429363 18 H 4.534890 3.887997 3.747775 4.273342 4.491871 19 O 4.059528 1.389093 2.093620 2.259660 3.252015 20 O 3.278854 2.259658 3.252021 1.389098 2.093621 21 C 3.624543 2.258475 3.214569 2.258478 3.214565 22 H 4.628336 3.033567 3.827618 3.033573 3.827612 23 H 3.101438 2.969287 3.966405 2.969288 3.966405 11 12 13 14 15 11 H 0.000000 12 H 4.886575 0.000000 13 C 2.219221 3.540830 0.000000 14 H 2.504139 4.211580 1.098286 0.000000 15 H 2.590117 4.222411 1.098727 1.746767 0.000000 16 C 3.540831 2.219222 1.557847 2.204960 2.179969 17 H 4.211589 2.504135 2.204959 2.346580 2.896738 18 H 4.222400 2.590128 2.179968 2.896745 2.275617 19 O 4.549186 3.076298 4.383395 4.645365 5.415532 20 O 3.076343 4.549130 3.953939 4.023205 4.908947 21 C 4.195234 4.195177 4.734126 4.972117 5.718098 22 H 5.094701 5.094651 5.713558 5.829264 6.724106 23 H 4.299467 4.299397 5.011389 5.446387 5.883339 16 17 18 19 20 16 C 0.000000 17 H 1.098286 0.000000 18 H 1.098728 1.746768 0.000000 19 O 3.953934 4.023198 4.908940 0.000000 20 O 4.383384 4.645367 5.415516 2.298356 0.000000 21 C 4.734116 4.972113 5.718084 1.423785 1.423782 22 H 5.713550 5.829264 6.724095 2.071661 2.071658 23 H 5.011374 5.446376 5.883316 2.071463 2.071463 21 22 23 21 C 0.000000 22 H 1.099782 0.000000 23 H 1.097208 1.801092 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 -0.771869 0.705516 1.471798 2 6 0 -1.079747 1.365624 0.295589 3 6 0 -1.079779 -1.365637 0.295511 4 6 0 -0.771889 -0.705598 1.471761 5 1 0 -0.315327 1.246179 2.297519 6 1 0 -0.315368 -1.246319 2.297456 7 6 0 0.743358 0.691051 -0.929683 8 1 0 0.415826 1.347169 -1.723035 9 6 0 0.743336 -0.691012 -0.929697 10 1 0 0.415808 -1.347093 -1.723083 11 1 0 -0.934978 -2.443296 0.239073 12 1 0 -0.934899 2.443279 0.239199 13 6 0 -2.082530 -0.778890 -0.676252 14 1 0 -1.909405 -1.173228 -1.686578 15 1 0 -3.081243 -1.137774 -0.391689 16 6 0 -2.082513 0.778957 -0.676204 17 1 0 -1.909391 1.173352 -1.686508 18 1 0 -3.081217 1.137843 -0.391610 19 8 0 1.823397 1.149177 -0.185899 20 8 0 1.823377 -1.149180 -0.185933 21 6 0 2.473657 -0.000017 0.346718 22 1 0 3.531455 -0.000023 0.045747 23 1 0 2.392402 -0.000031 1.440913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282162 1.0116582 0.9431919 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 650.1570626208 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000049 0.008547 -0.000017 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) = -500.490149376 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 0.000393222 0.000459610 0.000596142 2 6 -0.000536923 0.000002018 -0.000935773 3 6 -0.000536242 -0.000004929 -0.000932604 4 6 0.000394451 -0.000458270 0.000593588 5 1 0.000031381 0.000000575 0.000052843 6 1 0.000031170 -0.000000559 0.000052916 7 6 0.000668805 -0.001224973 0.000490604 8 1 -0.000239786 0.000254914 -0.000524622 9 6 0.000665555 0.001227314 0.000486365 10 1 -0.000239929 -0.000255141 -0.000524243 11 1 0.000219478 0.000046188 0.000260473 12 1 0.000220646 -0.000046456 0.000261179 13 6 0.000500519 0.000109585 0.000202345 14 1 -0.000090488 -0.000019558 0.000022719 15 1 0.000050100 0.000021885 -0.000074855 16 6 0.000502134 -0.000109366 0.000202532 17 1 -0.000090648 0.000019354 0.000022737 18 1 0.000049976 -0.000021789 -0.000075180 19 8 -0.000624414 0.000157400 0.000094685 20 8 -0.000622012 -0.000157104 0.000094685 21 6 -0.000492042 -0.000000480 0.000082596 22 1 -0.000063350 -0.000000161 -0.000240749 23 1 -0.000191600 -0.000000058 -0.000208384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227314 RMS 0.000400254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851203 RMS 0.000235529 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 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04642 0.05189 Eigenvalues --- 0.05191 0.05463 0.07200 0.07241 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 0.19023 Eigenvalues --- 0.23549 0.25512 0.25891 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37503 0.38793 0.39114 Eigenvalues --- 0.41537 0.41739 0.43849 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56209 -0.56207 0.17463 -0.17458 -0.15436 D63 R13 D33 D3 D46 1 0.15431 0.12449 -0.11765 0.11763 0.11194 RFO step: Lambda0=7.330020282D-06 Lambda=-1.89277849D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396264 RMS(Int)= 0.00047506 Iteration 2 RMS(Cart)= 0.00056942 RMS(Int)= 0.00011891 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61439 0.00051 0.00000 -0.00034 -0.00037 2.61402 R2 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R4 4.34228 0.00051 0.00000 0.02104 0.02103 4.36332 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 2.86223 0.00019 0.00000 0.00065 0.00067 2.86291 R7 2.61440 0.00051 0.00000 -0.00038 -0.00041 2.61399 R8 4.34226 0.00050 0.00000 0.02162 0.02161 4.36387 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 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R12 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R13 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R14 2.62500 0.00072 0.00000 0.00078 0.00079 2.62580 R15 2.04158 0.00014 0.00000 0.00087 0.00087 2.04246 R16 2.62501 0.00072 0.00000 0.00071 0.00072 2.62573 R17 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R18 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R21 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R22 2.69056 0.00007 0.00000 -0.00004 -0.00006 2.69051 R23 2.69056 0.00008 0.00000 0.00000 -0.00002 2.69054 R24 2.07829 0.00014 0.00000 0.00205 0.00205 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 A1 2.06816 0.00000 0.00000 0.00063 0.00065 2.06882 A2 2.09643 0.00003 0.00000 0.00036 0.00035 2.09678 A3 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A4 1.70793 0.00034 0.00000 -0.00018 -0.00015 1.70778 A5 2.07908 -0.00001 0.00000 -0.00177 -0.00180 2.07728 A6 2.10366 -0.00013 0.00000 0.00019 0.00019 2.10385 A7 1.72885 -0.00001 0.00000 0.00569 0.00570 1.73455 A8 1.64030 -0.00002 0.00000 -0.00095 -0.00099 1.63930 A9 2.02441 0.00000 0.00000 -0.00025 -0.00021 2.02419 A10 1.70792 0.00034 0.00000 -0.00030 -0.00027 1.70765 A11 2.07908 -0.00001 0.00000 -0.00175 -0.00178 2.07730 A12 2.10366 -0.00013 0.00000 0.00026 0.00025 2.10391 A13 1.72889 -0.00001 0.00000 0.00567 0.00568 1.73456 A14 1.64029 -0.00002 0.00000 -0.00107 -0.00111 1.63918 A15 2.02440 0.00000 0.00000 -0.00023 -0.00019 2.02421 A16 2.06816 0.00000 0.00000 0.00067 0.00069 2.06885 A17 2.09118 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A18 2.09643 0.00003 0.00000 0.00034 0.00033 2.09676 A19 1.54354 -0.00001 0.00000 0.00373 0.00369 1.54723 A20 1.86875 -0.00012 0.00000 -0.00107 -0.00106 1.86769 A21 1.80755 0.00078 0.00000 0.00153 0.00165 1.80919 A22 2.22346 -0.00006 0.00000 -0.00606 -0.00599 2.21746 A23 2.01377 0.00004 0.00000 0.00356 0.00366 2.01743 A24 1.90691 -0.00029 0.00000 0.00027 0.00006 1.90696 A25 1.86879 -0.00012 0.00000 -0.00124 -0.00124 1.86755 A26 1.54353 -0.00001 0.00000 0.00355 0.00351 1.54704 A27 1.80756 0.00078 0.00000 0.00151 0.00163 1.80919 A28 2.22344 -0.00006 0.00000 -0.00595 -0.00588 2.21756 A29 1.90690 -0.00029 0.00000 0.00032 0.00011 1.90701 A30 2.01376 0.00004 0.00000 0.00361 0.00372 2.01748 A31 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A32 1.88502 0.00007 0.00000 0.00083 0.00083 1.88585 A33 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A34 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83819 A35 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A36 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90480 A37 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A38 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A39 1.88502 0.00007 0.00000 0.00081 0.00081 1.88583 A40 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A41 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A42 1.83823 0.00000 0.00000 -0.00002 -0.00002 1.83820 A43 1.86419 0.00037 0.00000 0.00224 0.00142 1.86562 A44 1.86420 0.00037 0.00000 0.00224 0.00141 1.86561 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A47 1.91691 0.00009 0.00000 -0.00178 -0.00162 1.91529 A48 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A49 1.91691 0.00009 0.00000 -0.00182 -0.00166 1.91526 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.14601 0.00008 0.00000 -0.00131 -0.00127 -1.14727 D2 -2.97854 -0.00011 0.00000 -0.00740 -0.00738 -2.98592 D3 0.58829 0.00023 0.00000 -0.00250 -0.00250 0.58579 D4 1.74576 0.00005 0.00000 0.00102 0.00104 1.74680 D5 -0.08678 -0.00014 0.00000 -0.00508 -0.00507 -0.09185 D6 -2.80313 0.00020 0.00000 -0.00018 -0.00019 -2.80332 D7 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D8 2.89255 -0.00002 0.00000 0.00243 0.00241 2.89496 D9 -2.89253 0.00002 0.00000 -0.00248 -0.00247 -2.89500 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.04155 -0.00020 0.00000 -0.00555 -0.00553 -3.04708 D12 0.99294 -0.00011 0.00000 -0.00025 -0.00029 0.99266 D13 -1.02126 -0.00009 0.00000 -0.00080 -0.00066 -1.02191 D14 -0.92450 -0.00012 0.00000 -0.00598 -0.00598 -0.93048 D15 3.10999 -0.00003 0.00000 -0.00067 -0.00073 3.10926 D16 1.09579 -0.00001 0.00000 -0.00123 -0.00110 1.09469 D17 1.11969 -0.00012 0.00000 -0.00552 -0.00550 1.11420 D18 -1.12900 -0.00003 0.00000 -0.00022 -0.00025 -1.12925 D19 3.13998 -0.00001 0.00000 -0.00077 -0.00062 3.13936 D20 -0.55743 -0.00022 0.00000 0.00236 0.00237 -0.55507 D21 -2.73544 -0.00020 0.00000 0.00448 0.00448 -2.73096 D22 1.54748 -0.00020 0.00000 0.00477 0.00477 1.55226 D23 1.21487 0.00014 0.00000 0.00159 0.00161 1.21648 D24 -0.96313 0.00016 0.00000 0.00372 0.00372 -0.95941 D25 -2.96339 0.00016 0.00000 0.00401 0.00402 -2.95938 D26 2.99670 0.00011 0.00000 0.00747 0.00748 3.00418 D27 0.81869 0.00014 0.00000 0.00959 0.00960 0.82829 D28 -1.18157 0.00013 0.00000 0.00989 0.00989 -1.17168 D29 1.14599 -0.00008 0.00000 0.00128 0.00124 1.14723 D30 -1.74578 -0.00005 0.00000 -0.00109 -0.00111 -1.74689 D31 2.97856 0.00011 0.00000 0.00728 0.00726 2.98583 D32 0.08680 0.00014 0.00000 0.00491 0.00491 0.09171 D33 -0.58830 -0.00023 0.00000 0.00267 0.00267 -0.58563 D34 2.80312 -0.00020 0.00000 0.00031 0.00032 2.80344 D35 -0.99297 0.00011 0.00000 0.00013 0.00017 -0.99280 D36 3.04153 0.00020 0.00000 0.00542 0.00540 3.04693 D37 1.02124 0.00009 0.00000 0.00066 0.00052 1.02176 D38 -3.11002 0.00003 0.00000 0.00057 0.00063 -3.10939 D39 0.92448 0.00012 0.00000 0.00586 0.00586 0.93034 D40 -1.09580 0.00001 0.00000 0.00110 0.00098 -1.09483 D41 1.12897 0.00003 0.00000 0.00013 0.00016 1.12913 D42 -1.11971 0.00012 0.00000 0.00542 0.00539 -1.11432 D43 -3.14000 0.00001 0.00000 0.00066 0.00050 -3.13949 D44 2.73543 0.00020 0.00000 -0.00480 -0.00480 2.73063 D45 -1.54749 0.00020 0.00000 -0.00511 -0.00511 -1.55260 D46 0.55743 0.00022 0.00000 -0.00269 -0.00270 0.55473 D47 0.96314 -0.00016 0.00000 -0.00384 -0.00385 0.95929 D48 2.96340 -0.00016 0.00000 -0.00415 -0.00415 2.95925 D49 -1.21486 -0.00014 0.00000 -0.00173 -0.00174 -1.21661 D50 -0.81873 -0.00014 0.00000 -0.00964 -0.00964 -0.82836 D51 1.18154 -0.00013 0.00000 -0.00994 -0.00994 1.17159 D52 -2.99673 -0.00011 0.00000 -0.00752 -0.00753 -3.00426 D53 0.00002 0.00000 0.00000 0.00007 0.00007 0.00008 D54 1.77103 -0.00014 0.00000 0.00100 0.00099 1.77202 D55 -1.94679 -0.00071 0.00000 -0.00121 -0.00125 -1.94805 D56 -1.77098 0.00014 0.00000 -0.00120 -0.00119 -1.77217 D57 0.00004 0.00000 0.00000 -0.00027 -0.00027 -0.00024 D58 2.56540 -0.00058 0.00000 -0.00248 -0.00251 2.56289 D59 1.94679 0.00071 0.00000 0.00143 0.00147 1.94827 D60 -2.56538 0.00058 0.00000 0.00236 0.00239 -2.56298 D61 -0.00001 0.00000 0.00000 0.00015 0.00015 0.00014 D62 1.93561 0.00018 0.00000 0.04148 0.04147 1.97708 D63 -2.69325 0.00058 0.00000 0.04750 0.04755 -2.64569 D64 -0.05127 0.00006 0.00000 0.04184 0.04184 -0.00942 D65 -1.93564 -0.00018 0.00000 -0.04154 -0.04152 -1.97715 D66 0.05129 -0.00006 0.00000 -0.04208 -0.04209 0.00920 D67 2.69322 -0.00058 0.00000 -0.04735 -0.04740 2.64582 D68 0.00000 0.00000 0.00000 0.00020 0.00020 0.00020 D69 2.17081 -0.00007 0.00000 -0.00210 -0.00210 2.16871 D70 -2.09429 -0.00007 0.00000 -0.00197 -0.00197 -2.09626 D71 -2.17079 0.00007 0.00000 0.00248 0.00248 -2.16831 D72 0.00001 0.00000 0.00000 0.00019 0.00019 0.00020 D73 2.01810 0.00000 0.00000 0.00031 0.00031 2.01842 D74 2.09430 0.00007 0.00000 0.00238 0.00238 2.09668 D75 -2.01808 0.00000 0.00000 0.00009 0.00008 -2.01800 D76 0.00001 0.00000 0.00000 0.00021 0.00021 0.00022 D77 0.08205 -0.00009 0.00000 -0.06712 -0.06711 0.01494 D78 2.16402 -0.00022 0.00000 -0.06456 -0.06465 2.09937 D79 -2.00433 -0.00016 0.00000 -0.06482 -0.06472 -2.06905 D80 -0.08206 0.00009 0.00000 0.06721 0.06720 -0.01486 D81 -2.16403 0.00022 0.00000 0.06465 0.06474 -2.09929 D82 2.00432 0.00016 0.00000 0.06494 0.06484 2.06916 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178939 0.001800 NO RMS Displacement 0.023921 0.001200 NO Predicted change in Energy=-9.472709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728954 -0.705505 1.518007 2 6 0 1.079059 -1.366506 0.354405 3 6 0 1.079453 1.366565 0.354029 4 6 0 0.729137 0.705985 1.517786 5 1 0 0.244512 -1.245563 2.328084 6 1 0 0.244836 1.246416 2.327701 7 6 0 -0.708426 -0.691242 -0.941839 8 1 0 -0.352020 -1.342600 -1.727268 9 6 0 -0.708434 0.691070 -0.942065 10 1 0 -0.351881 1.342258 -1.727560 11 1 0 0.942383 2.445288 0.297208 12 1 0 0.941794 -2.445224 0.297942 13 6 0 2.114582 0.778871 -0.583134 14 1 0 1.973445 1.171974 -1.598934 15 1 0 3.103420 1.139082 -0.267225 16 6 0 2.114468 -0.779355 -0.582805 17 1 0 1.973474 -1.172857 -1.598469 18 1 0 3.103180 -1.139586 -0.266529 19 8 0 -1.815580 -1.149495 -0.238308 20 8 0 -1.815453 1.149586 -0.238560 21 6 0 -2.517624 0.000123 0.222765 22 1 0 -3.540069 0.000134 -0.185304 23 1 0 -2.548561 0.000264 1.319384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383280 0.000000 3 C 2.402326 2.733071 0.000000 4 C 1.411490 2.402315 1.383263 0.000000 5 H 1.087461 2.146277 3.378940 2.167945 0.000000 6 H 2.167941 3.378932 2.146253 1.087463 2.491979 7 C 2.849053 2.308968 3.018336 3.173103 3.450762 8 H 3.479396 2.526247 3.704118 3.986976 4.100139 9 C 3.173084 3.018210 2.309263 2.849158 3.918231 10 H 3.986883 3.703994 2.526326 3.479327 4.847757 11 H 3.385764 3.814672 1.088880 2.135523 4.270113 12 H 2.135528 1.088881 3.814686 3.385758 2.459037 13 C 2.922007 2.560064 1.514975 2.517664 4.008825 14 H 3.845647 3.325559 2.156652 3.388125 4.924953 15 H 3.496805 3.280615 2.129353 3.001842 4.538229 16 C 2.517641 1.514985 2.560056 2.921962 3.491040 17 H 3.388166 2.156663 3.325686 3.845708 4.290969 18 H 3.001657 2.129346 3.280450 3.496569 3.862024 19 O 3.123527 2.962658 3.881062 3.605865 3.292352 20 O 3.605675 3.880790 2.962891 3.123535 4.070364 21 C 3.565926 3.849823 3.850112 3.566060 3.689648 22 H 4.650134 4.847199 4.847474 4.650254 4.710832 23 H 3.358521 3.994855 3.995144 3.358677 3.220375 6 7 8 9 10 6 H 0.000000 7 C 3.918305 0.000000 8 H 4.847887 1.080829 0.000000 9 C 3.450870 1.382312 2.208934 0.000000 10 H 4.100049 2.208982 2.684857 1.080823 0.000000 11 H 2.459018 3.754760 4.485764 2.708925 2.644141 12 H 4.270114 2.708640 2.644089 3.754625 4.485674 13 C 3.491061 3.203010 3.448740 2.847097 2.776789 14 H 4.290931 3.331032 3.427439 2.802717 2.335098 15 H 3.862210 4.281981 4.497837 3.896968 3.756723 16 C 4.008780 2.846998 2.776798 3.203124 3.448853 17 H 4.925026 2.802803 2.335236 3.331325 3.427790 18 H 4.537969 3.896844 3.756777 4.282062 4.497955 19 O 4.070640 1.389512 2.096735 2.260249 3.251018 20 O 3.292394 2.260256 3.250981 1.389477 2.096733 21 C 3.689876 2.259975 3.208641 2.259957 3.208666 22 H 4.711042 3.011403 3.787379 3.011351 3.787399 23 H 3.220661 2.996232 3.988754 2.996236 3.988761 11 12 13 14 15 11 H 0.000000 12 H 4.890512 0.000000 13 C 2.219459 3.542105 0.000000 14 H 2.505947 4.212667 1.098317 0.000000 15 H 2.587439 4.223658 1.098796 1.746818 0.000000 16 C 3.542109 2.219459 1.558226 2.204562 2.181289 17 H 4.212804 2.505924 2.204554 2.344832 2.897249 18 H 4.223525 2.587451 2.181293 2.897398 2.278669 19 O 4.562412 3.093475 4.391318 4.647282 5.425402 20 O 3.093792 4.562116 3.962491 4.025775 4.918968 21 C 4.237455 4.237092 4.765843 4.986133 5.756167 22 H 5.128740 5.128391 5.721868 5.811230 6.740909 23 H 4.382884 4.382503 5.096145 5.507996 5.979893 16 17 18 19 20 16 C 0.000000 17 H 1.098315 0.000000 18 H 1.098793 1.746827 0.000000 19 O 3.962444 4.025856 4.918851 0.000000 20 O 4.391310 4.647480 5.425315 2.299081 0.000000 21 C 4.765796 4.986256 5.756022 1.423754 1.423773 22 H 5.721836 5.811377 6.740794 2.073238 2.073252 23 H 5.096074 5.508074 5.979678 2.070172 2.070164 21 22 23 21 C 0.000000 22 H 1.100869 0.000000 23 H 1.097055 1.801992 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 -0.795323 0.705586 1.472286 2 6 0 -1.091812 1.366509 0.293839 3 6 0 -1.092141 -1.366562 0.293612 4 6 0 -0.795472 -0.705904 1.472144 5 1 0 -0.348478 1.245703 2.303656 6 1 0 -0.348741 -1.246276 2.303411 7 6 0 0.753144 0.691203 -0.919187 8 1 0 0.433052 1.342506 -1.720147 9 6 0 0.753187 -0.691109 -0.919328 10 1 0 0.432973 -1.342351 -1.720281 11 1 0 -0.952595 -2.445285 0.243191 12 1 0 -0.952125 2.445226 0.243651 13 6 0 -2.083298 -0.778945 -0.689985 14 1 0 -1.895806 -1.172107 -1.698236 15 1 0 -3.085554 -1.139157 -0.419647 16 6 0 -2.083227 0.779281 -0.689747 17 1 0 -1.895898 1.172725 -1.697917 18 1 0 -3.085385 1.139511 -0.419081 19 8 0 1.826928 1.149521 -0.165745 20 8 0 1.826852 -1.149560 -0.165861 21 6 0 2.507151 -0.000056 0.327050 22 1 0 3.547202 -0.000070 -0.033791 23 1 0 2.487860 -0.000129 1.423936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294215 1.0021282 0.9342776 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 648.8477574031 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000037 0.002197 0.000016 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.490276995 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114034 -0.000067512 -0.000101439 2 6 0.000055791 -0.000022279 0.000093586 3 6 0.000050959 0.000024179 0.000087079 4 6 0.000113906 0.000065513 -0.000096109 5 1 -0.000005907 -0.000015959 -0.000026792 6 1 -0.000005276 0.000015971 -0.000026672 7 6 -0.000098630 0.000198327 -0.000091454 8 1 0.000049497 -0.000072720 0.000106031 9 6 -0.000086206 -0.000198335 -0.000084115 10 1 0.000047259 0.000072146 0.000103615 11 1 -0.000001563 -0.000012503 -0.000033910 12 1 -0.000003472 0.000012974 -0.000035158 13 6 -0.000067067 -0.000080073 -0.000035837 14 1 0.000024671 -0.000015244 0.000009755 15 1 -0.000042107 -0.000015341 0.000016295 16 6 -0.000071317 0.000079665 -0.000036315 17 1 0.000024815 0.000015281 0.000009620 18 1 -0.000041668 0.000015339 0.000016609 19 8 0.000058803 0.000158072 0.000188412 20 8 0.000051040 -0.000159295 0.000188124 21 6 -0.000012491 0.000001752 0.000306161 22 1 0.000007714 0.000000160 -0.000180942 23 1 -0.000162785 -0.000000119 -0.000376543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376543 RMS 0.000099584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371405 RMS 0.000069738 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25891 0.26094 0.28656 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37481 0.38793 0.39111 Eigenvalues --- 0.41535 0.41724 0.43839 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.56184 -0.56183 0.17441 -0.17436 -0.15276 D63 R13 D33 D3 D46 1 0.15274 0.12459 -0.11762 0.11761 0.11190 RFO step: Lambda0=2.229652853D-07 Lambda=-1.56646487D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03947268 RMS(Int)= 0.00176391 Iteration 2 RMS(Cart)= 0.00212702 RMS(Int)= 0.00050001 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00050001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61402 -0.00015 0.00000 -0.00014 -0.00022 2.61380 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R4 4.36332 0.00002 0.00000 -0.00063 -0.00067 4.36264 R5 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R6 2.86291 -0.00005 0.00000 -0.00023 -0.00012 2.86279 R7 2.61399 -0.00015 0.00000 0.00013 0.00006 2.61404 R8 4.36387 0.00002 0.00000 -0.00542 -0.00546 4.35842 R9 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R10 2.86289 -0.00005 0.00000 -0.00005 0.00007 2.86296 R11 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R12 2.04247 -0.00002 0.00000 0.00050 0.00050 2.04297 R13 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R14 2.62580 0.00005 0.00000 -0.00027 -0.00024 2.62555 R15 2.04246 -0.00002 0.00000 0.00061 0.00061 2.04306 R16 2.62573 0.00005 0.00000 0.00033 0.00037 2.62610 R17 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07559 R18 2.07642 -0.00004 0.00000 -0.00020 -0.00020 2.07623 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07552 -0.00002 0.00000 0.00010 0.00010 2.07561 R21 2.07642 -0.00004 0.00000 -0.00015 -0.00015 2.07626 R22 2.69051 -0.00011 0.00000 -0.00255 -0.00264 2.68786 R23 2.69054 -0.00012 0.00000 -0.00289 -0.00297 2.68757 R24 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R25 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 A1 2.06882 0.00001 0.00000 -0.00001 0.00007 2.06889 A2 2.09678 -0.00003 0.00000 0.00032 0.00028 2.09706 A3 2.09070 0.00002 0.00000 0.00044 0.00038 2.09108 A4 1.70778 0.00006 0.00000 -0.00353 -0.00341 1.70437 A5 2.07728 0.00002 0.00000 -0.00001 -0.00012 2.07716 A6 2.10385 -0.00002 0.00000 0.00099 0.00095 2.10480 A7 1.73455 0.00000 0.00000 0.00172 0.00175 1.73630 A8 1.63930 -0.00007 0.00000 0.00166 0.00149 1.64079 A9 2.02419 0.00000 0.00000 -0.00084 -0.00070 2.02350 A10 1.70765 0.00006 0.00000 -0.00241 -0.00228 1.70537 A11 2.07730 0.00002 0.00000 -0.00016 -0.00027 2.07703 A12 2.10391 -0.00002 0.00000 0.00039 0.00035 2.10427 A13 1.73456 0.00000 0.00000 0.00166 0.00169 1.73626 A14 1.63918 -0.00007 0.00000 0.00269 0.00253 1.64171 A15 2.02421 0.00000 0.00000 -0.00099 -0.00084 2.02337 A16 2.06885 0.00000 0.00000 -0.00032 -0.00023 2.06862 A17 2.09069 0.00002 0.00000 0.00051 0.00046 2.09115 A18 2.09676 -0.00003 0.00000 0.00046 0.00042 2.09718 A19 1.54723 -0.00014 0.00000 -0.00182 -0.00193 1.54530 A20 1.86769 0.00000 0.00000 -0.00050 -0.00048 1.86721 A21 1.80919 0.00017 0.00000 -0.00689 -0.00636 1.80284 A22 2.21746 0.00009 0.00000 0.00129 0.00153 2.21899 A23 2.01743 -0.00004 0.00000 0.00430 0.00476 2.02219 A24 1.90696 -0.00005 0.00000 -0.00052 -0.00142 1.90554 A25 1.86755 0.00000 0.00000 0.00070 0.00072 1.86827 A26 1.54704 -0.00014 0.00000 -0.00016 -0.00027 1.54677 A27 1.80919 0.00018 0.00000 -0.00677 -0.00623 1.80296 A28 2.21756 0.00009 0.00000 0.00042 0.00066 2.21822 A29 1.90701 -0.00006 0.00000 -0.00092 -0.00181 1.90520 A30 2.01748 -0.00004 0.00000 0.00383 0.00430 2.02178 A31 1.92355 0.00002 0.00000 -0.00019 -0.00017 1.92337 A32 1.88585 -0.00002 0.00000 -0.00006 -0.00005 1.88580 A33 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A34 1.83819 0.00001 0.00000 0.00000 -0.00001 1.83817 A35 1.93703 -0.00001 0.00000 -0.00010 -0.00006 1.93697 A36 1.90480 0.00000 0.00000 0.00035 0.00034 1.90514 A37 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A38 1.92355 0.00002 0.00000 -0.00023 -0.00021 1.92334 A39 1.88583 -0.00003 0.00000 0.00013 0.00015 1.88598 A40 1.93702 -0.00001 0.00000 -0.00002 0.00002 1.93704 A41 1.90481 0.00000 0.00000 0.00027 0.00026 1.90507 A42 1.83820 0.00001 0.00000 -0.00017 -0.00018 1.83803 A43 1.86562 0.00011 0.00000 0.00166 -0.00181 1.86381 A44 1.86561 0.00010 0.00000 0.00172 -0.00171 1.86390 A45 1.87945 -0.00010 0.00000 0.00052 -0.00218 1.87727 A46 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A47 1.91529 0.00006 0.00000 -0.00215 -0.00145 1.91385 A48 1.91551 -0.00001 0.00000 0.00208 0.00272 1.91823 A49 1.91526 0.00006 0.00000 -0.00183 -0.00112 1.91414 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 D1 -1.14727 0.00004 0.00000 -0.00176 -0.00162 -1.14889 D2 -2.98592 0.00000 0.00000 -0.00162 -0.00156 -2.98748 D3 0.58579 0.00000 0.00000 -0.00175 -0.00174 0.58405 D4 1.74680 0.00003 0.00000 0.00170 0.00179 1.74859 D5 -0.09185 -0.00001 0.00000 0.00184 0.00185 -0.09000 D6 -2.80332 -0.00002 0.00000 0.00171 0.00166 -2.80165 D7 -0.00004 0.00000 0.00000 0.00040 0.00040 0.00036 D8 2.89496 -0.00002 0.00000 0.00343 0.00338 2.89834 D9 -2.89500 0.00002 0.00000 -0.00303 -0.00298 -2.89798 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.04708 0.00001 0.00000 0.00271 0.00277 -3.04431 D12 0.99266 -0.00003 0.00000 0.00212 0.00196 0.99462 D13 -1.02191 -0.00005 0.00000 0.00604 0.00662 -1.01529 D14 -0.93048 0.00004 0.00000 0.00217 0.00216 -0.92832 D15 3.10926 0.00000 0.00000 0.00158 0.00135 3.11061 D16 1.09469 -0.00002 0.00000 0.00550 0.00601 1.10070 D17 1.11420 0.00003 0.00000 0.00195 0.00206 1.11626 D18 -1.12925 -0.00001 0.00000 0.00135 0.00125 -1.12800 D19 3.13936 -0.00003 0.00000 0.00528 0.00591 -3.13791 D20 -0.55507 0.00000 0.00000 0.00240 0.00243 -0.55264 D21 -2.73096 -0.00001 0.00000 0.00259 0.00259 -2.72837 D22 1.55226 -0.00001 0.00000 0.00283 0.00283 1.55508 D23 1.21648 0.00003 0.00000 -0.00055 -0.00048 1.21600 D24 -0.95941 0.00002 0.00000 -0.00036 -0.00033 -0.95973 D25 -2.95938 0.00002 0.00000 -0.00011 -0.00009 -2.95946 D26 3.00418 -0.00001 0.00000 0.00209 0.00212 3.00630 D27 0.82829 -0.00002 0.00000 0.00228 0.00228 0.83057 D28 -1.17168 -0.00002 0.00000 0.00252 0.00252 -1.16916 D29 1.14723 -0.00004 0.00000 0.00204 0.00190 1.14913 D30 -1.74689 -0.00003 0.00000 -0.00100 -0.00109 -1.74798 D31 2.98583 0.00000 0.00000 0.00248 0.00242 2.98825 D32 0.09171 0.00001 0.00000 -0.00056 -0.00057 0.09113 D33 -0.58563 0.00000 0.00000 0.00025 0.00024 -0.58539 D34 2.80344 0.00002 0.00000 -0.00279 -0.00275 2.80068 D35 -0.99280 0.00003 0.00000 -0.00087 -0.00072 -0.99351 D36 3.04693 -0.00001 0.00000 -0.00141 -0.00147 3.04546 D37 1.02176 0.00005 0.00000 -0.00470 -0.00527 1.01649 D38 -3.10939 0.00000 0.00000 -0.00047 -0.00024 -3.10963 D39 0.93034 -0.00004 0.00000 -0.00100 -0.00100 0.92935 D40 -1.09483 0.00002 0.00000 -0.00429 -0.00480 -1.09963 D41 1.12913 0.00001 0.00000 -0.00032 -0.00022 1.12891 D42 -1.11432 -0.00003 0.00000 -0.00085 -0.00097 -1.11530 D43 -3.13949 0.00003 0.00000 -0.00414 -0.00477 3.13892 D44 2.73063 0.00001 0.00000 0.00038 0.00038 2.73100 D45 -1.55260 0.00001 0.00000 0.00024 0.00024 -1.55235 D46 0.55473 0.00000 0.00000 0.00064 0.00061 0.55534 D47 0.95929 -0.00002 0.00000 0.00147 0.00144 0.96073 D48 2.95925 -0.00001 0.00000 0.00133 0.00131 2.96056 D49 -1.21661 -0.00003 0.00000 0.00174 0.00167 -1.21494 D50 -0.82836 0.00002 0.00000 -0.00161 -0.00161 -0.82998 D51 1.17159 0.00002 0.00000 -0.00175 -0.00175 1.16985 D52 -3.00426 0.00001 0.00000 -0.00135 -0.00138 -3.00564 D53 0.00008 0.00000 0.00000 -0.00073 -0.00073 -0.00064 D54 1.77202 -0.00014 0.00000 -0.00017 -0.00019 1.77183 D55 -1.94805 -0.00018 0.00000 0.00719 0.00697 -1.94108 D56 -1.77217 0.00015 0.00000 0.00153 0.00155 -1.77062 D57 -0.00024 0.00000 0.00000 0.00209 0.00209 0.00185 D58 2.56289 -0.00003 0.00000 0.00945 0.00924 2.57213 D59 1.94827 0.00018 0.00000 -0.00920 -0.00897 1.93929 D60 -2.56298 0.00003 0.00000 -0.00864 -0.00844 -2.57142 D61 0.00014 0.00000 0.00000 -0.00128 -0.00128 -0.00114 D62 1.97708 0.00013 0.00000 0.08312 0.08295 2.06003 D63 -2.64569 0.00005 0.00000 0.07880 0.07887 -2.56682 D64 -0.00942 0.00007 0.00000 0.08728 0.08717 0.07775 D65 -1.97715 -0.00013 0.00000 -0.08236 -0.08220 -2.05935 D66 0.00920 -0.00006 0.00000 -0.08526 -0.08516 -0.07596 D67 2.64582 -0.00005 0.00000 -0.07987 -0.07996 2.56586 D68 0.00020 0.00000 0.00000 -0.00178 -0.00178 -0.00158 D69 2.16871 0.00003 0.00000 -0.00209 -0.00207 2.16664 D70 -2.09626 0.00002 0.00000 -0.00214 -0.00212 -2.09838 D71 -2.16831 -0.00003 0.00000 -0.00147 -0.00148 -2.16980 D72 0.00020 0.00000 0.00000 -0.00177 -0.00177 -0.00157 D73 2.01842 0.00000 0.00000 -0.00183 -0.00182 2.01659 D74 2.09668 -0.00002 0.00000 -0.00162 -0.00164 2.09504 D75 -2.01800 0.00000 0.00000 -0.00192 -0.00193 -2.01993 D76 0.00022 0.00000 0.00000 -0.00198 -0.00198 -0.00176 D77 0.01494 -0.00011 0.00000 -0.13841 -0.13832 -0.12338 D78 2.09937 -0.00019 0.00000 -0.13442 -0.13480 1.96457 D79 -2.06905 -0.00016 0.00000 -0.13530 -0.13487 -2.20393 D80 -0.01486 0.00010 0.00000 0.13766 0.13756 0.12270 D81 -2.09929 0.00019 0.00000 0.13367 0.13405 -1.96524 D82 2.06916 0.00016 0.00000 0.13433 0.13391 2.20306 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301231 0.001800 NO RMS Displacement 0.039358 0.001200 NO Predicted change in Energy=-9.019708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758525 -0.705685 1.524890 2 6 0 1.094861 -1.366606 0.357326 3 6 0 1.093459 1.366036 0.356352 4 6 0 0.757977 0.705612 1.524595 5 1 0 0.287115 -1.246217 2.342074 6 1 0 0.286171 1.246179 2.341514 7 6 0 -0.712867 -0.691350 -0.909892 8 1 0 -0.368130 -1.344424 -1.699458 9 6 0 -0.711982 0.690951 -0.910142 10 1 0 -0.367655 1.342662 -1.701080 11 1 0 0.957236 2.445044 0.302011 12 1 0 0.958786 -2.445641 0.303281 13 6 0 2.116817 0.778798 -0.593989 14 1 0 1.962655 1.172289 -1.607783 15 1 0 3.109365 1.139207 -0.290543 16 6 0 2.116725 -0.779113 -0.594324 17 1 0 1.960922 -1.172227 -1.608027 18 1 0 3.109804 -1.139701 -0.292762 19 8 0 -1.803268 -1.146971 -0.179261 20 8 0 -1.802991 1.147879 -0.180682 21 6 0 -2.554260 0.000873 0.196986 22 1 0 -3.526653 0.000688 -0.323645 23 1 0 -2.707965 0.001401 1.281867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383164 0.000000 3 C 2.402018 2.732643 0.000000 4 C 1.411298 2.402102 1.383293 0.000000 5 H 1.087286 2.146199 3.378927 2.167860 0.000000 6 H 2.167895 3.378998 2.146380 1.087277 2.492396 7 C 2.844883 2.308612 3.016459 3.168850 3.447190 8 H 3.474732 2.524123 3.702593 3.983125 4.095482 9 C 3.168969 3.017399 2.306375 2.844106 3.915063 10 H 3.983828 3.703528 2.523574 3.475321 4.845421 11 H 3.385560 3.814535 1.088930 2.135425 4.270401 12 H 2.135387 1.088923 3.814425 3.385606 2.458950 13 C 2.922036 2.559718 1.515011 2.517975 4.008611 14 H 3.845823 3.325764 2.156587 3.388337 4.925238 15 H 3.496551 3.279796 2.129272 3.001958 4.537181 16 C 2.518167 1.514923 2.559790 2.922400 3.491144 17 H 3.388006 2.156492 3.324765 3.845345 4.290734 18 H 3.003454 2.129342 3.281115 3.498436 3.862807 19 O 3.108319 2.955557 3.872095 3.590984 3.276688 20 O 3.592497 3.874226 2.953882 3.108396 4.057651 21 C 3.638282 3.900229 3.898066 3.637323 3.772274 22 H 4.720042 4.867402 4.865389 4.719212 4.817225 23 H 3.546207 4.145805 4.143626 3.545079 3.413370 6 7 8 9 10 6 H 0.000000 7 C 3.914554 0.000000 8 H 4.844460 1.081094 0.000000 9 C 3.446427 1.382302 2.209979 0.000000 10 H 4.096262 2.209605 2.687086 1.081143 0.000000 11 H 2.459102 3.754320 4.485816 2.707848 2.642528 12 H 4.270403 2.709935 2.642793 3.755272 4.486440 13 C 3.490973 3.204410 3.450377 2.847766 2.777804 14 H 4.291038 3.334459 3.431444 2.805721 2.338391 15 H 3.861294 4.282988 4.499604 3.897118 3.757748 16 C 4.008975 2.848486 2.777662 3.203500 3.449490 17 H 4.924668 2.804956 2.337198 3.332100 3.428643 18 H 4.539244 3.898035 3.757224 4.282346 4.498688 19 O 4.055519 1.389384 2.099907 2.258994 3.251952 20 O 3.276543 2.258956 3.252242 1.389675 2.099938 21 C 3.770655 2.257228 3.191471 2.257416 3.191283 22 H 4.815802 2.956348 3.698439 2.956826 3.698309 23 H 3.411331 3.043703 4.021738 3.043737 4.021692 11 12 13 14 15 11 H 0.000000 12 H 4.890685 0.000000 13 C 2.218968 3.541629 0.000000 14 H 2.505610 4.212996 1.098353 0.000000 15 H 2.586115 4.222411 1.098692 1.746757 0.000000 16 C 3.541613 2.218971 1.557912 2.204270 2.181186 17 H 4.211921 2.505785 2.204331 2.344517 2.897829 18 H 4.223470 2.586044 2.181146 2.896641 2.278909 19 O 4.555719 3.090038 4.387215 4.647775 5.419683 20 O 3.087795 4.557962 3.958780 4.027071 4.913591 21 C 4.279673 4.282315 4.801017 5.003191 5.797424 22 H 5.145054 5.147497 5.703271 5.757965 6.733057 23 H 4.512783 4.515607 5.234664 5.615670 6.132569 16 17 18 19 20 16 C 0.000000 17 H 1.098366 0.000000 18 H 1.098712 1.746685 0.000000 19 O 3.959033 4.026306 4.914388 0.000000 20 O 4.387319 4.646207 5.420436 2.294850 0.000000 21 C 4.801317 5.002109 5.798480 1.422356 1.422202 22 H 5.703426 5.756635 6.733795 2.075577 2.075451 23 H 5.235163 5.614926 6.134167 2.066913 2.066988 21 22 23 21 C 0.000000 22 H 1.102998 0.000000 23 H 1.095716 1.802199 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 -0.811273 0.706821 1.470085 2 6 0 -1.100952 1.366509 0.289391 3 6 0 -1.098478 -1.366132 0.291071 4 6 0 -0.810180 -0.704476 1.471154 5 1 0 -0.373087 1.248312 2.304933 6 1 0 -0.371178 -1.244083 2.306781 7 6 0 0.756208 0.690821 -0.903964 8 1 0 0.443039 1.343013 -1.707291 9 6 0 0.755857 -0.691480 -0.902935 10 1 0 0.443645 -1.344073 -1.706375 11 1 0 -0.959785 -2.445133 0.243240 12 1 0 -0.963235 2.445550 0.239799 13 6 0 -2.083280 -0.780208 -0.699947 14 1 0 -1.888595 -1.174582 -1.706399 15 1 0 -3.087020 -1.140746 -0.436048 16 6 0 -2.083764 0.777702 -0.701759 17 1 0 -1.887741 1.169933 -1.708803 18 1 0 -3.088232 1.138158 -0.440450 19 8 0 1.816381 1.147579 -0.130794 20 8 0 1.817029 -1.147271 -0.130042 21 6 0 2.552178 0.000399 0.276242 22 1 0 3.544592 0.000503 -0.205130 23 1 0 2.662425 0.000950 1.366398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399735 0.9975026 0.9284059 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 648.5648756157 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000423 0.000519 -0.000162 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) = -500.490424609 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 0.000111334 -0.000180760 -0.000116769 2 6 -0.000001803 -0.000059024 0.000118422 3 6 0.000040838 0.000042363 0.000165233 4 6 0.000103578 0.000194230 -0.000159184 5 1 -0.000131315 0.000003873 -0.000061122 6 1 -0.000137097 -0.000004820 -0.000062588 7 6 0.000181895 -0.000040491 -0.000562937 8 1 0.000185638 0.000020172 0.000072634 9 6 0.000063930 0.000042177 -0.000617923 10 1 0.000202728 -0.000014952 0.000090628 11 1 -0.000044221 -0.000014648 -0.000017556 12 1 -0.000027349 0.000010744 -0.000006940 13 6 -0.000224620 -0.000069325 -0.000067807 14 1 -0.000007662 -0.000021319 0.000005082 15 1 -0.000003875 0.000023681 0.000033917 16 6 -0.000188666 0.000074820 -0.000065033 17 1 -0.000008526 0.000021653 0.000006582 18 1 -0.000007827 -0.000024213 0.000032556 19 8 -0.000225521 -0.000460812 0.000787301 20 8 -0.000139404 0.000478784 0.000790449 21 6 -0.000053013 -0.000021499 0.000166489 22 1 0.000222237 -0.000003857 -0.000314227 23 1 0.000088723 0.000003222 -0.000217205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790449 RMS 0.000213916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464598 RMS 0.000106933 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18990 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28655 Eigenvalues --- 0.29607 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32720 0.33947 0.35270 0.35272 Eigenvalues --- 0.35973 0.36063 0.37397 0.38793 0.39098 Eigenvalues --- 0.41532 0.41663 0.43837 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56176 0.56170 0.17478 -0.17478 0.15241 D63 R13 D3 D33 D20 1 -0.15231 -0.12435 -0.11767 0.11766 0.11196 RFO step: Lambda0=5.416263976D-09 Lambda=-4.52239014D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05909646 RMS(Int)= 0.03275442 Iteration 2 RMS(Cart)= 0.04438293 RMS(Int)= 0.00459016 Iteration 3 RMS(Cart)= 0.00273867 RMS(Int)= 0.00388843 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00388843 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00388843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61380 -0.00014 0.00000 -0.00006 -0.00052 2.61328 R2 2.66697 0.00020 0.00000 -0.00036 -0.00132 2.66564 R3 2.05467 0.00001 0.00000 -0.00093 -0.00093 2.05374 R4 4.36264 -0.00028 0.00000 -0.03946 -0.03982 4.32282 R5 2.05777 -0.00001 0.00000 0.00020 0.00020 2.05797 R6 2.86279 -0.00009 0.00000 -0.00005 0.00085 2.86364 R7 2.61404 -0.00017 0.00000 -0.00235 -0.00280 2.61124 R8 4.35842 -0.00028 0.00000 -0.00144 -0.00185 4.35656 R9 2.05778 -0.00001 0.00000 0.00006 0.00006 2.05784 R10 2.86296 -0.00010 0.00000 -0.00157 -0.00069 2.86227 R11 2.05466 0.00001 0.00000 -0.00076 -0.00076 2.05390 R12 2.04297 -0.00001 0.00000 0.00171 0.00171 2.04468 R13 2.61217 0.00020 0.00000 0.00172 0.00120 2.61337 R14 2.62555 0.00046 0.00000 0.00971 0.01017 2.63572 R15 2.04306 -0.00001 0.00000 0.00087 0.00087 2.04394 R16 2.62610 0.00042 0.00000 0.00464 0.00470 2.63081 R17 2.07559 -0.00001 0.00000 0.00026 0.00026 2.07585 R18 2.07623 0.00001 0.00000 0.00030 0.00030 2.07653 R19 2.94403 0.00002 0.00000 -0.00048 0.00182 2.94584 R20 2.07561 -0.00001 0.00000 0.00010 0.00010 2.07571 R21 2.07626 0.00001 0.00000 -0.00005 -0.00005 2.07621 R22 2.68786 0.00005 0.00000 -0.00642 -0.00691 2.68095 R23 2.68757 0.00008 0.00000 -0.00354 -0.00436 2.68322 R24 2.08436 -0.00005 0.00000 0.00946 0.00946 2.09382 R25 2.07060 -0.00023 0.00000 -0.00722 -0.00722 2.06338 A1 2.06889 0.00001 0.00000 -0.00129 -0.00067 2.06821 A2 2.09706 -0.00003 0.00000 0.00039 0.00010 2.09716 A3 2.09108 0.00001 0.00000 -0.00021 -0.00063 2.09045 A4 1.70437 -0.00004 0.00000 -0.00705 -0.00624 1.69813 A5 2.07716 0.00001 0.00000 -0.00143 -0.00213 2.07503 A6 2.10480 -0.00001 0.00000 0.00105 0.00069 2.10549 A7 1.73630 0.00000 0.00000 0.00085 0.00112 1.73742 A8 1.64079 -0.00005 0.00000 0.00984 0.00860 1.64939 A9 2.02350 0.00004 0.00000 -0.00097 0.00014 2.02363 A10 1.70537 -0.00004 0.00000 -0.01573 -0.01491 1.69045 A11 2.07703 0.00001 0.00000 -0.00011 -0.00087 2.07616 A12 2.10427 0.00000 0.00000 0.00526 0.00487 2.10914 A13 1.73626 -0.00001 0.00000 0.00057 0.00087 1.73712 A14 1.64171 -0.00005 0.00000 0.00245 0.00121 1.64292 A15 2.02337 0.00003 0.00000 0.00042 0.00152 2.02489 A16 2.06862 0.00002 0.00000 0.00110 0.00174 2.07035 A17 2.09115 0.00000 0.00000 -0.00085 -0.00127 2.08988 A18 2.09718 -0.00003 0.00000 -0.00055 -0.00085 2.09634 A19 1.54530 -0.00001 0.00000 0.00447 0.00395 1.54925 A20 1.86721 0.00001 0.00000 0.00589 0.00611 1.87332 A21 1.80284 -0.00018 0.00000 -0.02956 -0.02502 1.77782 A22 2.21899 -0.00001 0.00000 0.00032 0.00174 2.22073 A23 2.02219 0.00006 0.00000 0.01647 0.02011 2.04230 A24 1.90554 0.00005 0.00000 -0.00702 -0.01386 1.89168 A25 1.86827 0.00001 0.00000 -0.00390 -0.00358 1.86469 A26 1.54677 -0.00002 0.00000 -0.00842 -0.00885 1.53792 A27 1.80296 -0.00020 0.00000 -0.03148 -0.02712 1.77583 A28 2.21822 -0.00001 0.00000 0.00733 0.00864 2.22686 A29 1.90520 0.00006 0.00000 -0.00363 -0.01090 1.89430 A30 2.02178 0.00005 0.00000 0.02027 0.02371 2.04549 A31 1.92337 0.00000 0.00000 -0.00113 -0.00104 1.92233 A32 1.88580 -0.00004 0.00000 0.00132 0.00142 1.88722 A33 1.96894 0.00004 0.00000 -0.00011 -0.00042 1.96852 A34 1.83817 0.00002 0.00000 -0.00060 -0.00065 1.83753 A35 1.93697 -0.00001 0.00000 0.00011 0.00037 1.93735 A36 1.90514 -0.00001 0.00000 0.00044 0.00036 1.90550 A37 1.96894 0.00003 0.00000 -0.00020 -0.00049 1.96845 A38 1.92334 0.00000 0.00000 -0.00109 -0.00100 1.92233 A39 1.88598 -0.00004 0.00000 0.00013 0.00021 1.88619 A40 1.93704 -0.00001 0.00000 -0.00048 -0.00022 1.93682 A41 1.90507 0.00000 0.00000 0.00117 0.00108 1.90615 A42 1.83803 0.00001 0.00000 0.00058 0.00054 1.83856 A43 1.86381 -0.00027 0.00000 -0.01835 -0.04395 1.81985 A44 1.86390 -0.00027 0.00000 -0.01926 -0.04566 1.81824 A45 1.87727 0.00041 0.00000 -0.00753 -0.02905 1.84822 A46 1.91822 -0.00018 0.00000 0.00558 0.01009 1.92831 A47 1.91385 -0.00014 0.00000 -0.00457 0.00146 1.91531 A48 1.91823 -0.00018 0.00000 0.00553 0.01007 1.92830 A49 1.91414 -0.00014 0.00000 -0.00738 -0.00134 1.91280 A50 1.92163 0.00022 0.00000 0.00795 0.00764 1.92927 D1 -1.14889 0.00000 0.00000 -0.00706 -0.00596 -1.15485 D2 -2.98748 0.00001 0.00000 -0.00333 -0.00287 -2.99035 D3 0.58405 -0.00009 0.00000 0.00046 0.00051 0.58456 D4 1.74859 -0.00005 0.00000 -0.01221 -0.01149 1.73710 D5 -0.09000 -0.00003 0.00000 -0.00848 -0.00841 -0.09840 D6 -2.80165 -0.00013 0.00000 -0.00468 -0.00502 -2.80668 D7 0.00036 0.00000 0.00000 -0.00393 -0.00392 -0.00356 D8 2.89834 -0.00005 0.00000 -0.00536 -0.00573 2.89261 D9 -2.89798 0.00005 0.00000 0.00111 0.00149 -2.89649 D10 0.00000 0.00000 0.00000 -0.00032 -0.00032 -0.00032 D11 -3.04431 -0.00002 0.00000 0.00415 0.00439 -3.03993 D12 0.99462 0.00000 0.00000 0.00091 -0.00029 0.99432 D13 -1.01529 0.00002 0.00000 0.01965 0.02385 -0.99145 D14 -0.92832 -0.00002 0.00000 0.00092 0.00073 -0.92759 D15 3.11061 0.00000 0.00000 -0.00232 -0.00395 3.10666 D16 1.10070 0.00002 0.00000 0.01642 0.02019 1.12089 D17 1.11626 0.00000 0.00000 0.00227 0.00301 1.11927 D18 -1.12800 0.00002 0.00000 -0.00097 -0.00167 -1.12967 D19 -3.13791 0.00004 0.00000 0.01777 0.02247 -3.11544 D20 -0.55264 0.00008 0.00000 -0.00509 -0.00486 -0.55751 D21 -2.72837 0.00007 0.00000 -0.00348 -0.00344 -2.73182 D22 1.55508 0.00007 0.00000 -0.00367 -0.00367 1.55141 D23 1.21600 0.00000 0.00000 -0.00712 -0.00676 1.20923 D24 -0.95973 -0.00001 0.00000 -0.00551 -0.00534 -0.96508 D25 -2.95946 -0.00001 0.00000 -0.00569 -0.00557 -2.96503 D26 3.00630 -0.00001 0.00000 -0.00128 -0.00104 3.00526 D27 0.83057 -0.00003 0.00000 0.00033 0.00038 0.83096 D28 -1.16916 -0.00002 0.00000 0.00015 0.00016 -1.16900 D29 1.14913 0.00001 0.00000 0.00557 0.00441 1.15354 D30 -1.74798 0.00005 0.00000 0.00704 0.00629 -1.74169 D31 2.98825 -0.00002 0.00000 -0.00342 -0.00389 2.98436 D32 0.09113 0.00002 0.00000 -0.00194 -0.00201 0.08912 D33 -0.58539 0.00009 0.00000 0.01119 0.01116 -0.57423 D34 2.80068 0.00014 0.00000 0.01267 0.01304 2.81372 D35 -0.99351 0.00000 0.00000 -0.00890 -0.00771 -1.00123 D36 3.04546 0.00002 0.00000 -0.01275 -0.01292 3.03254 D37 1.01649 -0.00002 0.00000 -0.02871 -0.03303 0.98346 D38 -3.10963 0.00001 0.00000 -0.00457 -0.00295 -3.11258 D39 0.92935 0.00002 0.00000 -0.00842 -0.00816 0.92119 D40 -1.09963 -0.00001 0.00000 -0.02438 -0.02827 -1.12789 D41 1.12891 -0.00002 0.00000 -0.00565 -0.00493 1.12398 D42 -1.11530 0.00000 0.00000 -0.00950 -0.01014 -1.12544 D43 3.13892 -0.00004 0.00000 -0.02546 -0.03025 3.10867 D44 2.73100 -0.00007 0.00000 -0.01594 -0.01601 2.71499 D45 -1.55235 -0.00007 0.00000 -0.01652 -0.01654 -1.56890 D46 0.55534 -0.00008 0.00000 -0.01515 -0.01539 0.53994 D47 0.96073 0.00001 0.00000 0.00005 -0.00011 0.96062 D48 2.96056 0.00000 0.00000 -0.00053 -0.00064 2.95992 D49 -1.21494 -0.00001 0.00000 0.00084 0.00051 -1.21442 D50 -0.82998 0.00003 0.00000 -0.00193 -0.00198 -0.83196 D51 1.16985 0.00003 0.00000 -0.00251 -0.00251 1.16733 D52 -3.00564 0.00002 0.00000 -0.00113 -0.00136 -3.00701 D53 -0.00064 0.00000 0.00000 0.00465 0.00466 0.00401 D54 1.77183 -0.00003 0.00000 -0.00645 -0.00622 1.76561 D55 -1.94108 0.00019 0.00000 0.04463 0.04240 -1.89868 D56 -1.77062 0.00001 0.00000 -0.00640 -0.00659 -1.77721 D57 0.00185 -0.00001 0.00000 -0.01750 -0.01746 -0.01561 D58 2.57213 0.00021 0.00000 0.03358 0.03115 2.60328 D59 1.93929 -0.00018 0.00000 -0.02985 -0.02751 1.91179 D60 -2.57142 -0.00021 0.00000 -0.04095 -0.03838 -2.60980 D61 -0.00114 0.00001 0.00000 0.01013 0.01023 0.00909 D62 2.06003 0.00000 0.00000 0.21747 0.21416 2.27419 D63 -2.56682 -0.00009 0.00000 0.21220 0.21109 -2.35573 D64 0.07775 0.00006 0.00000 0.22792 0.22435 0.30210 D65 -2.05935 -0.00002 0.00000 -0.22276 -0.21922 -2.27858 D66 -0.07596 -0.00008 0.00000 -0.24387 -0.24009 -0.31604 D67 2.56586 0.00009 0.00000 -0.20282 -0.20122 2.36464 D68 -0.00158 0.00000 0.00000 0.01153 0.01152 0.00994 D69 2.16664 0.00002 0.00000 0.00957 0.00966 2.17630 D70 -2.09838 0.00003 0.00000 0.01070 0.01082 -2.08755 D71 -2.16980 -0.00002 0.00000 0.01301 0.01292 -2.15688 D72 -0.00157 0.00000 0.00000 0.01105 0.01106 0.00948 D73 2.01659 0.00001 0.00000 0.01218 0.01222 2.02882 D74 2.09504 -0.00003 0.00000 0.01342 0.01328 2.10832 D75 -2.01993 -0.00001 0.00000 0.01146 0.01142 -2.00851 D76 -0.00176 0.00000 0.00000 0.01259 0.01259 0.01083 D77 -0.12338 -0.00014 0.00000 -0.37543 -0.37330 -0.49668 D78 1.96457 -0.00021 0.00000 -0.37007 -0.37287 1.59170 D79 -2.20393 -0.00013 0.00000 -0.35959 -0.35586 -2.55978 D80 0.12270 0.00015 0.00000 0.38143 0.37926 0.50196 D81 -1.96524 0.00022 0.00000 0.37605 0.37881 -1.58644 D82 2.20306 0.00014 0.00000 0.36739 0.36366 2.56673 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.686106 0.001800 NO RMS Displacement 0.100645 0.001200 NO Predicted change in Energy=-4.824589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820935 -0.703347 1.539348 2 6 0 1.117310 -1.364098 0.361238 3 6 0 1.128920 1.368272 0.364538 4 6 0 0.825066 0.707244 1.539320 5 1 0 0.369870 -1.241694 2.368713 6 1 0 0.376715 1.247762 2.368848 7 6 0 -0.722729 -0.691629 -0.819814 8 1 0 -0.415654 -1.345475 -1.625366 9 6 0 -0.729013 0.691293 -0.820630 10 1 0 -0.416958 1.352027 -1.618077 11 1 0 0.990544 2.447308 0.315805 12 1 0 0.977980 -2.443134 0.313766 13 6 0 2.111202 0.778975 -0.626423 14 1 0 1.913392 1.170549 -1.633509 15 1 0 3.116236 1.140026 -0.367525 16 6 0 2.110463 -0.779894 -0.622992 17 1 0 1.921806 -1.175153 -1.630316 18 1 0 3.111901 -1.141352 -0.351739 19 8 0 -1.764235 -1.135796 -0.005354 20 8 0 -1.764246 1.129633 0.000506 21 6 0 -2.609076 -0.004179 0.130276 22 1 0 -3.384743 -0.002332 -0.660931 23 1 0 -3.071037 -0.005321 1.119630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382886 0.000000 3 C 2.401383 2.732396 0.000000 4 C 1.410597 2.400779 1.381809 0.000000 5 H 1.086794 2.145601 3.377099 2.166438 0.000000 6 H 2.166155 3.376506 2.144200 1.086875 2.489466 7 C 2.819341 2.287540 3.012389 3.149290 3.415120 8 H 3.457874 2.509366 3.702681 3.970929 4.071914 9 C 3.149104 3.005054 2.305393 2.825735 3.887916 10 H 3.965637 3.694455 2.514114 3.453625 4.820890 11 H 3.384147 3.813784 1.088963 2.133587 4.267130 12 H 2.133911 1.089030 3.814731 3.383821 2.456840 13 C 2.924489 2.560479 1.514646 2.519868 4.010758 14 H 3.843433 3.322228 2.155617 3.386141 4.921297 15 H 3.507506 3.285945 2.130126 3.012111 4.549957 16 C 2.518821 1.515373 2.559934 2.922228 3.491879 17 H 3.388405 2.156200 3.328231 3.846147 4.290124 18 H 3.002764 2.129870 3.277725 3.496144 3.863892 19 O 3.042404 2.913729 3.844155 3.533737 3.194028 20 O 3.522927 3.827818 2.925727 3.041529 3.973166 21 C 3.773499 3.973496 3.988874 3.779532 3.926342 22 H 4.797956 4.813286 4.827349 4.802822 4.981153 23 H 3.976285 4.468074 4.482919 3.982902 3.863763 6 7 8 9 10 6 H 0.000000 7 C 3.890705 0.000000 8 H 4.827678 1.082000 0.000000 9 C 3.421266 1.382937 2.212288 0.000000 10 H 4.066493 2.215231 2.697512 1.081605 0.000000 11 H 2.455745 3.752048 4.486729 2.707757 2.630704 12 H 4.267036 2.691687 2.628174 3.745038 4.481195 13 C 3.492830 3.198631 3.449083 2.848197 2.775493 14 H 4.287914 3.328505 3.428542 2.805844 2.337457 15 H 3.873541 4.277520 4.498236 3.897769 3.753970 16 C 4.008539 2.841392 2.775951 3.204072 3.452990 17 H 4.924544 2.807895 2.343662 3.341564 3.443342 18 H 4.537698 3.889182 3.755987 4.281479 4.502599 19 O 3.987714 1.394763 2.118271 2.252691 3.256577 20 O 3.194795 2.252705 3.253970 1.392162 2.117653 21 C 3.936180 2.221162 3.113270 2.218680 3.114709 22 H 4.989075 2.754395 3.398479 2.749459 3.399730 23 H 3.875275 3.122020 4.047477 3.120089 4.047414 11 12 13 14 15 11 H 0.000000 12 H 4.890458 0.000000 13 C 2.219685 3.542617 0.000000 14 H 2.506310 4.210176 1.098491 0.000000 15 H 2.587371 4.227923 1.098854 1.746563 0.000000 16 C 3.542653 2.219549 1.558873 2.205496 2.182415 17 H 4.216261 2.505601 2.205059 2.345719 2.895057 18 H 4.221878 2.586726 2.182775 2.902455 2.281437 19 O 4.531069 3.054621 4.367046 4.636277 5.397178 20 O 3.069943 4.514709 3.941459 4.024513 4.894350 21 C 4.359068 4.341559 4.844270 4.994361 5.859710 22 H 5.108609 5.093221 5.551310 5.512876 6.607102 23 H 4.812272 4.794464 5.524438 5.814377 6.465740 16 17 18 19 20 16 C 0.000000 17 H 1.098418 0.000000 18 H 1.098684 1.747063 0.000000 19 O 3.939725 4.028517 4.888427 0.000000 20 O 4.364450 4.643124 5.390572 2.265437 0.000000 21 C 4.841817 4.999975 5.852784 1.418699 1.419897 22 H 5.550076 5.520387 6.602981 2.083403 2.084432 23 H 5.521290 5.818864 6.456331 2.061867 2.061131 21 22 23 21 C 0.000000 22 H 1.108004 0.000000 23 H 1.091893 1.807987 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 -0.831655 0.697140 1.466598 2 6 0 -1.101023 1.364857 0.285932 3 6 0 -1.119235 -1.367455 0.274380 4 6 0 -0.839159 -0.713416 1.458942 5 1 0 -0.397261 1.229959 2.308339 6 1 0 -0.410061 -1.259438 2.295023 7 6 0 0.762399 0.694039 -0.858840 8 1 0 0.474298 1.352905 -1.667305 9 6 0 0.765391 -0.688871 -0.866912 10 1 0 0.468995 -1.344592 -1.674407 11 1 0 -0.982423 -2.446561 0.222869 12 1 0 -0.958123 2.443776 0.247236 13 6 0 -2.078547 -0.770462 -0.734319 14 1 0 -1.860043 -1.157196 -1.738996 15 1 0 -3.089781 -1.130359 -0.499034 16 6 0 -2.074155 0.788360 -0.722542 17 1 0 -1.862914 1.188469 -1.723448 18 1 0 -3.080332 1.150886 -0.470967 19 8 0 1.787192 1.131279 -0.019802 20 8 0 1.781659 -1.134143 -0.026050 21 6 0 2.626209 -0.003154 0.127921 22 1 0 3.418720 -0.002758 -0.646416 23 1 0 3.066768 -0.008405 1.126975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697604 0.9967747 0.9246099 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 649.6470997481 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003047 0.000919 0.001210 Ang= -0.39 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) = -500.489931643 A.U. after 14 cycles NFock= 14 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 0.000198339 -0.000195927 0.000159214 2 6 0.000117924 -0.000158218 -0.000056491 3 6 -0.000226413 0.000298003 -0.000432595 4 6 0.000283468 0.000090568 0.000547907 5 1 -0.000162540 0.000013813 -0.000046711 6 1 -0.000113539 -0.000005419 -0.000034182 7 6 0.001949720 -0.001574186 -0.000722386 8 1 0.000020933 -0.000050049 0.000012539 9 6 0.003304141 0.001534500 -0.000362995 10 1 -0.000104538 -0.000008696 -0.000121947 11 1 0.000189302 -0.000001610 -0.000048583 12 1 0.000044300 0.000034545 -0.000127537 13 6 -0.000044382 -0.000467653 0.000002064 14 1 -0.000038642 -0.000123867 0.000100243 15 1 -0.000124646 -0.000008765 0.000079996 16 6 -0.000352436 0.000421110 -0.000004577 17 1 -0.000018864 0.000120429 0.000084528 18 1 -0.000090083 0.000017258 0.000093930 19 8 -0.004188684 -0.001983827 -0.001651764 20 8 -0.005227189 0.001858346 -0.001724206 21 6 0.001611701 0.000216148 0.003285141 22 1 0.002266038 0.000076568 0.000291963 23 1 0.000706090 -0.000103070 0.000676449 ------------------------------------------------------------------- Cartesian Forces: Max 0.005227189 RMS 0.001200206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002666897 RMS 0.000559344 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 0.00189 0.00288 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03481 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05188 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09186 0.09356 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14558 0.18548 0.18959 Eigenvalues --- 0.22672 0.25198 0.25517 0.25888 0.28332 Eigenvalues --- 0.28656 0.29880 0.30408 0.31508 0.31778 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35269 Eigenvalues --- 0.35972 0.36063 0.36915 0.38790 0.39040 Eigenvalues --- 0.41432 0.41518 0.43835 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.56234 -0.56137 0.17511 -0.17472 0.15569 D67 R13 D33 D3 D20 1 -0.15495 0.12354 -0.11778 0.11775 -0.11203 RFO step: Lambda0=9.861267544D-06 Lambda=-1.71839422D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05532226 RMS(Int)= 0.00370212 Iteration 2 RMS(Cart)= 0.00445006 RMS(Int)= 0.00122940 Iteration 3 RMS(Cart)= 0.00000769 RMS(Int)= 0.00122939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61328 0.00030 0.00000 -0.00006 -0.00024 2.61304 R2 2.66564 0.00053 0.00000 0.00267 0.00232 2.66796 R3 2.05374 0.00003 0.00000 0.00053 0.00053 2.05428 R4 4.32282 -0.00022 0.00000 0.02614 0.02604 4.34886 R5 2.05797 -0.00003 0.00000 -0.00026 -0.00026 2.05770 R6 2.86364 -0.00025 0.00000 -0.00184 -0.00154 2.86210 R7 2.61124 0.00057 0.00000 0.00183 0.00166 2.61290 R8 4.35656 -0.00020 0.00000 -0.00047 -0.00060 4.35596 R9 2.05784 -0.00002 0.00000 -0.00013 -0.00013 2.05772 R10 2.86227 -0.00015 0.00000 -0.00055 -0.00027 2.86200 R11 2.05390 0.00002 0.00000 0.00040 0.00040 2.05429 R12 2.04468 0.00003 0.00000 -0.00110 -0.00110 2.04358 R13 2.61337 0.00205 0.00000 0.00147 0.00127 2.61464 R14 2.63572 0.00208 0.00000 -0.00150 -0.00135 2.63437 R15 2.04394 0.00005 0.00000 -0.00050 -0.00050 2.04343 R16 2.63081 0.00267 0.00000 0.00346 0.00343 2.63424 R17 2.07585 -0.00013 0.00000 -0.00034 -0.00034 2.07550 R18 2.07653 -0.00010 0.00000 -0.00024 -0.00024 2.07629 R19 2.94584 -0.00023 0.00000 -0.00342 -0.00267 2.94317 R20 2.07571 -0.00012 0.00000 -0.00032 -0.00032 2.07539 R21 2.07621 -0.00006 0.00000 0.00009 0.00009 2.07630 R22 2.68095 -0.00028 0.00000 0.00412 0.00403 2.68498 R23 2.68322 -0.00059 0.00000 0.00159 0.00136 2.68458 R24 2.09382 -0.00179 0.00000 -0.00758 -0.00758 2.08624 R25 2.06338 0.00031 0.00000 0.00360 0.00360 2.06698 A1 2.06821 0.00006 0.00000 0.00049 0.00069 2.06890 A2 2.09716 -0.00003 0.00000 -0.00033 -0.00042 2.09674 A3 2.09045 -0.00002 0.00000 -0.00024 -0.00037 2.09008 A4 1.69813 0.00020 0.00000 0.00132 0.00161 1.69974 A5 2.07503 0.00012 0.00000 0.00273 0.00250 2.07753 A6 2.10549 -0.00023 0.00000 -0.00023 -0.00034 2.10515 A7 1.73742 -0.00010 0.00000 -0.00186 -0.00179 1.73564 A8 1.64939 -0.00013 0.00000 -0.00455 -0.00496 1.64443 A9 2.02363 0.00012 0.00000 -0.00045 -0.00010 2.02353 A10 1.69045 0.00018 0.00000 0.00720 0.00748 1.69793 A11 2.07616 0.00013 0.00000 0.00181 0.00155 2.07771 A12 2.10914 -0.00028 0.00000 -0.00237 -0.00248 2.10666 A13 1.73712 -0.00001 0.00000 -0.00065 -0.00056 1.73656 A14 1.64292 -0.00013 0.00000 -0.00094 -0.00135 1.64157 A15 2.02489 0.00013 0.00000 -0.00184 -0.00148 2.02341 A16 2.07035 -0.00004 0.00000 -0.00126 -0.00105 2.06930 A17 2.08988 0.00003 0.00000 0.00036 0.00022 2.09010 A18 2.09634 0.00000 0.00000 0.00018 0.00008 2.09641 A19 1.54925 0.00028 0.00000 -0.00186 -0.00209 1.54717 A20 1.87332 -0.00014 0.00000 -0.00445 -0.00440 1.86892 A21 1.77782 0.00016 0.00000 0.00738 0.00883 1.78665 A22 2.22073 -0.00020 0.00000 -0.00081 -0.00030 2.22044 A23 2.04230 0.00005 0.00000 -0.01224 -0.01107 2.03123 A24 1.89168 0.00000 0.00000 0.01203 0.00986 1.90154 A25 1.86469 -0.00008 0.00000 0.00271 0.00282 1.86751 A26 1.53792 0.00033 0.00000 0.00689 0.00672 1.54463 A27 1.77583 0.00034 0.00000 0.01125 0.01256 1.78839 A28 2.22686 -0.00023 0.00000 -0.00569 -0.00524 2.22162 A29 1.89430 -0.00017 0.00000 0.00945 0.00713 1.90143 A30 2.04549 0.00012 0.00000 -0.01509 -0.01393 2.03156 A31 1.92233 -0.00004 0.00000 0.00021 0.00025 1.92258 A32 1.88722 -0.00013 0.00000 -0.00127 -0.00124 1.88598 A33 1.96852 0.00022 0.00000 0.00109 0.00098 1.96950 A34 1.83753 0.00008 0.00000 0.00056 0.00054 1.83807 A35 1.93735 -0.00008 0.00000 -0.00073 -0.00064 1.93671 A36 1.90550 -0.00006 0.00000 0.00008 0.00005 1.90555 A37 1.96845 0.00029 0.00000 0.00122 0.00113 1.96958 A38 1.92233 -0.00004 0.00000 0.00080 0.00082 1.92316 A39 1.88619 -0.00016 0.00000 -0.00109 -0.00106 1.88512 A40 1.93682 -0.00010 0.00000 -0.00037 -0.00029 1.93653 A41 1.90615 -0.00009 0.00000 -0.00061 -0.00064 1.90550 A42 1.83856 0.00009 0.00000 -0.00007 -0.00009 1.83848 A43 1.81985 -0.00053 0.00000 0.03648 0.02832 1.84817 A44 1.81824 -0.00057 0.00000 0.03862 0.03009 1.84833 A45 1.84822 0.00237 0.00000 0.03161 0.02491 1.87313 A46 1.92831 -0.00161 0.00000 -0.01544 -0.01379 1.91452 A47 1.91531 -0.00018 0.00000 -0.00256 -0.00097 1.91434 A48 1.92830 -0.00168 0.00000 -0.01583 -0.01417 1.91413 A49 1.91280 -0.00007 0.00000 0.00039 0.00200 1.91481 A50 1.92927 0.00120 0.00000 0.00288 0.00272 1.93199 D1 -1.15485 -0.00005 0.00000 0.00154 0.00189 -1.15296 D2 -2.99035 -0.00008 0.00000 0.00216 0.00231 -2.98804 D3 0.58456 -0.00013 0.00000 -0.00308 -0.00306 0.58150 D4 1.73710 -0.00005 0.00000 0.00116 0.00139 1.73849 D5 -0.09840 -0.00008 0.00000 0.00178 0.00181 -0.09660 D6 -2.80668 -0.00013 0.00000 -0.00346 -0.00356 -2.81024 D7 -0.00356 0.00004 0.00000 0.00378 0.00379 0.00022 D8 2.89261 0.00001 0.00000 0.00052 0.00039 2.89300 D9 -2.89649 0.00004 0.00000 0.00417 0.00429 -2.89220 D10 -0.00032 0.00001 0.00000 0.00091 0.00090 0.00058 D11 -3.03993 -0.00017 0.00000 -0.00192 -0.00180 -3.04173 D12 0.99432 -0.00003 0.00000 0.00066 0.00027 0.99459 D13 -0.99145 -0.00005 0.00000 -0.01426 -0.01290 -1.00435 D14 -0.92759 -0.00002 0.00000 0.00083 0.00079 -0.92680 D15 3.10666 0.00012 0.00000 0.00341 0.00287 3.10952 D16 1.12089 0.00011 0.00000 -0.01152 -0.01030 1.11058 D17 1.11927 0.00005 0.00000 -0.00101 -0.00074 1.11852 D18 -1.12967 0.00020 0.00000 0.00157 0.00133 -1.12834 D19 -3.11544 0.00018 0.00000 -0.01335 -0.01184 -3.12728 D20 -0.55751 0.00004 0.00000 0.00297 0.00304 -0.55446 D21 -2.73182 0.00000 0.00000 0.00196 0.00196 -2.72986 D22 1.55141 0.00000 0.00000 0.00223 0.00222 1.55363 D23 1.20923 0.00015 0.00000 0.00167 0.00180 1.21104 D24 -0.96508 0.00011 0.00000 0.00065 0.00072 -0.96436 D25 -2.96503 0.00011 0.00000 0.00093 0.00098 -2.96406 D26 3.00526 0.00000 0.00000 -0.00287 -0.00279 3.00248 D27 0.83096 -0.00005 0.00000 -0.00389 -0.00387 0.82708 D28 -1.16900 -0.00004 0.00000 -0.00362 -0.00361 -1.17262 D29 1.15354 -0.00003 0.00000 -0.00162 -0.00199 1.15155 D30 -1.74169 0.00000 0.00000 0.00164 0.00139 -1.74030 D31 2.98436 0.00010 0.00000 0.00246 0.00231 2.98667 D32 0.08912 0.00013 0.00000 0.00572 0.00570 0.09482 D33 -0.57423 0.00007 0.00000 -0.00449 -0.00451 -0.57874 D34 2.81372 0.00010 0.00000 -0.00123 -0.00112 2.81260 D35 -1.00123 0.00007 0.00000 0.00298 0.00337 -0.99786 D36 3.03254 0.00022 0.00000 0.00599 0.00590 3.03845 D37 0.98346 0.00000 0.00000 0.01915 0.01771 1.00118 D38 -3.11258 -0.00011 0.00000 -0.00068 -0.00014 -3.11272 D39 0.92119 0.00004 0.00000 0.00233 0.00240 0.92358 D40 -1.12789 -0.00018 0.00000 0.01548 0.01421 -1.11368 D41 1.12398 -0.00021 0.00000 0.00153 0.00178 1.12576 D42 -1.12544 -0.00006 0.00000 0.00455 0.00432 -1.12112 D43 3.10867 -0.00028 0.00000 0.01770 0.01613 3.12480 D44 2.71499 0.00001 0.00000 0.00514 0.00512 2.72012 D45 -1.56890 0.00001 0.00000 0.00521 0.00521 -1.56369 D46 0.53994 -0.00002 0.00000 0.00513 0.00505 0.54500 D47 0.96062 -0.00008 0.00000 -0.00233 -0.00239 0.95823 D48 2.95992 -0.00008 0.00000 -0.00226 -0.00231 2.95761 D49 -1.21442 -0.00010 0.00000 -0.00235 -0.00246 -1.21689 D50 -0.83196 -0.00002 0.00000 -0.00078 -0.00079 -0.83275 D51 1.16733 -0.00002 0.00000 -0.00071 -0.00070 1.16663 D52 -3.00701 -0.00004 0.00000 -0.00079 -0.00086 -3.00787 D53 0.00401 0.00001 0.00000 -0.00205 -0.00205 0.00196 D54 1.76561 0.00027 0.00000 0.00688 0.00691 1.77252 D55 -1.89868 -0.00027 0.00000 -0.02025 -0.02092 -1.91960 D56 -1.77721 -0.00016 0.00000 0.00460 0.00459 -1.77262 D57 -0.01561 0.00010 0.00000 0.01353 0.01355 -0.00206 D58 2.60328 -0.00043 0.00000 -0.01360 -0.01427 2.58900 D59 1.91179 0.00012 0.00000 0.00972 0.01045 1.92224 D60 -2.60980 0.00038 0.00000 0.01865 0.01942 -2.59038 D61 0.00909 -0.00016 0.00000 -0.00848 -0.00841 0.00068 D62 2.27419 -0.00133 0.00000 -0.11604 -0.11685 2.15734 D63 -2.35573 -0.00091 0.00000 -0.11738 -0.11748 -2.47320 D64 0.30210 -0.00124 0.00000 -0.11884 -0.11969 0.18241 D65 -2.27858 0.00146 0.00000 0.12004 0.12094 -2.15764 D66 -0.31604 0.00146 0.00000 0.13155 0.13253 -0.18352 D67 2.36464 0.00087 0.00000 0.10984 0.11018 2.47483 D68 0.00994 -0.00002 0.00000 -0.00399 -0.00399 0.00595 D69 2.17630 0.00006 0.00000 -0.00231 -0.00228 2.17402 D70 -2.08755 0.00006 0.00000 -0.00297 -0.00293 -2.09048 D71 -2.15688 -0.00007 0.00000 -0.00453 -0.00456 -2.16143 D72 0.00948 0.00002 0.00000 -0.00285 -0.00285 0.00664 D73 2.02882 0.00001 0.00000 -0.00351 -0.00350 2.02532 D74 2.10832 -0.00008 0.00000 -0.00483 -0.00488 2.10344 D75 -2.00851 0.00000 0.00000 -0.00315 -0.00317 -2.01167 D76 0.01083 -0.00001 0.00000 -0.00382 -0.00382 0.00701 D77 -0.49668 0.00137 0.00000 0.20196 0.20224 -0.29444 D78 1.59170 -0.00011 0.00000 0.19338 0.19234 1.78405 D79 -2.55978 0.00022 0.00000 0.18512 0.18614 -2.37364 D80 0.50196 -0.00150 0.00000 -0.20677 -0.20709 0.29487 D81 -1.58644 -0.00007 0.00000 -0.19845 -0.19743 -1.78387 D82 2.56673 -0.00042 0.00000 -0.19197 -0.19295 2.37378 Item Value Threshold Converged? Maximum Force 0.002667 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.360522 0.001800 NO RMS Displacement 0.055237 0.001200 NO Predicted change in Energy=-1.131159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785995 -0.705365 1.529961 2 6 0 1.107244 -1.366300 0.358641 3 6 0 1.111223 1.367235 0.359364 4 6 0 0.788230 0.706456 1.530208 5 1 0 0.318079 -1.244243 2.349962 6 1 0 0.322500 1.246546 2.350666 7 6 0 -0.716439 -0.691011 -0.871903 8 1 0 -0.388442 -1.344382 -1.668763 9 6 0 -0.717553 0.692597 -0.871008 10 1 0 -0.389290 1.348497 -1.665572 11 1 0 0.975166 2.446305 0.306527 12 1 0 0.969049 -2.445082 0.305602 13 6 0 2.115300 0.778054 -0.609355 14 1 0 1.939849 1.168967 -1.620634 15 1 0 3.113569 1.140217 -0.327409 16 6 0 2.116312 -0.779401 -0.606355 17 1 0 1.948080 -1.174232 -1.617275 18 1 0 3.113064 -1.139120 -0.316020 19 8 0 -1.783447 -1.145087 -0.098156 20 8 0 -1.784752 1.143777 -0.095958 21 6 0 -2.581085 -0.001238 0.174147 22 1 0 -3.467747 -0.000823 -0.483595 23 1 0 -2.880257 -0.002680 1.226236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382761 0.000000 3 C 2.402445 2.733538 0.000000 4 C 1.411822 2.402219 1.382690 0.000000 5 H 1.087077 2.145470 3.378073 2.167548 0.000000 6 H 2.167565 3.378010 2.145212 1.087084 2.490793 7 C 2.833102 2.301320 3.015417 3.160234 3.428805 8 H 3.466912 2.519508 3.703398 3.977928 4.081586 9 C 3.159052 3.013466 2.305075 2.834328 3.898529 10 H 3.976314 3.702320 2.520368 3.465802 4.831892 11 H 3.386089 3.815248 1.088896 2.135279 4.269372 12 H 2.135224 1.088890 3.815346 3.385934 2.458695 13 C 2.923056 2.559579 1.514503 2.518724 4.009644 14 H 3.843273 3.322399 2.155533 3.386436 4.921316 15 H 3.503369 3.283082 2.128987 3.007672 4.546288 16 C 2.517751 1.514558 2.559465 2.921724 3.491351 17 H 3.387532 2.155954 3.326633 3.845633 4.289612 18 H 3.001840 2.128401 3.278006 3.495649 3.863995 19 O 3.073459 2.934909 3.860077 3.562766 3.227928 20 O 3.559730 3.856266 2.940055 3.075046 4.013360 21 C 3.697465 3.937157 3.942100 3.700272 3.832021 22 H 4.758688 4.848137 4.852745 4.761196 4.889541 23 H 3.745319 4.302598 4.308137 3.748742 3.610206 6 7 8 9 10 6 H 0.000000 7 C 3.901086 0.000000 8 H 4.834682 1.081416 0.000000 9 C 3.430416 1.383609 2.212241 0.000000 10 H 4.080098 2.212810 2.692881 1.081339 0.000000 11 H 2.458434 3.754062 4.486703 2.706914 2.637442 12 H 4.269476 2.702620 2.636748 3.751542 4.485739 13 C 3.492182 3.200910 3.449029 2.846195 2.777404 14 H 4.288713 3.328059 3.426394 2.801902 2.336480 15 H 3.869555 4.280050 4.498504 3.895300 3.755540 16 C 4.008265 2.846543 2.778796 3.204312 3.453684 17 H 4.924148 2.808690 2.343274 3.338797 3.439447 18 H 4.537605 3.895497 3.759334 4.282152 4.502889 19 O 4.018911 1.394051 2.110110 2.260644 3.258593 20 O 3.230641 2.260494 3.257964 1.393979 2.110192 21 C 3.837317 2.246533 3.163548 2.246442 3.163907 22 H 4.894378 2.863013 3.562569 2.862601 3.562953 23 H 3.616982 3.091618 4.048497 3.091784 4.048845 11 12 13 14 15 11 H 0.000000 12 H 4.891391 0.000000 13 C 2.218514 3.541136 0.000000 14 H 2.505226 4.208823 1.098309 0.000000 15 H 2.584668 4.225404 1.098725 1.746675 0.000000 16 C 3.541291 2.218643 1.557458 2.203642 2.181115 17 H 4.213771 2.504200 2.203472 2.343216 2.894614 18 H 4.220597 2.586263 2.181085 2.899261 2.279365 19 O 4.546626 3.070707 4.377216 4.640659 5.408875 20 O 3.078267 4.541429 3.950663 4.024665 4.903788 21 C 4.319133 4.311972 4.824645 5.002945 5.829542 22 H 5.133441 5.126636 5.638518 5.648306 6.681324 23 H 4.659150 4.650811 5.379083 5.719340 6.296505 16 17 18 19 20 16 C 0.000000 17 H 1.098250 0.000000 18 H 1.098730 1.746907 0.000000 19 O 3.949698 4.029003 4.901359 0.000000 20 O 4.379203 4.649904 5.408202 2.288865 0.000000 21 C 4.824962 5.009834 5.827381 1.420833 1.420619 22 H 5.639412 5.656262 6.680635 2.072383 2.071918 23 H 5.378419 5.724590 6.292054 2.064485 2.064629 21 22 23 21 C 0.000000 22 H 1.103991 0.000000 23 H 1.093800 1.807947 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 -0.815952 0.704277 1.467646 2 6 0 -1.102327 1.366467 0.288017 3 6 0 -1.107549 -1.367065 0.286016 4 6 0 -0.818825 -0.707541 1.466480 5 1 0 -0.372106 1.242162 2.301563 6 1 0 -0.377662 -1.248624 2.299761 7 6 0 0.756445 0.691468 -0.889019 8 1 0 0.452312 1.345743 -1.694554 9 6 0 0.756914 -0.692141 -0.889411 10 1 0 0.451860 -1.347137 -1.693908 11 1 0 -0.970482 -2.446150 0.236173 12 1 0 -0.962149 2.445232 0.240094 13 6 0 -2.082446 -0.776496 -0.711243 14 1 0 -1.877513 -1.166542 -1.717299 15 1 0 -3.088736 -1.138449 -0.459115 16 6 0 -2.082848 0.780955 -0.706789 17 1 0 -1.884789 1.176657 -1.711948 18 1 0 -3.087545 1.140875 -0.445542 19 8 0 1.800446 1.144308 -0.083801 20 8 0 1.800661 -1.144557 -0.083750 21 6 0 2.589220 -0.000176 0.210744 22 1 0 3.494838 -0.000394 -0.420644 23 1 0 2.857330 0.000135 1.271176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522448 0.9973034 0.9259759 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 648.8384562939 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002172 -0.001350 -0.000844 Ang= 0.31 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) = -500.490576890 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 -0.000083862 0.000093426 -0.000089331 2 6 0.000004680 0.000074540 0.000115898 3 6 -0.000077047 -0.000102846 0.000098641 4 6 -0.000032981 -0.000077857 -0.000137162 5 1 0.000010359 0.000006206 0.000009914 6 1 0.000013882 -0.000005125 0.000014262 7 6 -0.000810640 0.000328207 0.000287712 8 1 0.000091520 -0.000012652 0.000067790 9 6 -0.000958278 -0.000337457 0.000374695 10 1 0.000055620 0.000004705 0.000043762 11 1 -0.000027792 0.000006676 0.000053395 12 1 -0.000034426 -0.000007605 0.000037788 13 6 0.000030710 0.000073363 -0.000002385 14 1 0.000009003 0.000017979 -0.000018819 15 1 0.000007462 0.000006156 -0.000010401 16 6 0.000035773 -0.000067046 -0.000005265 17 1 -0.000014035 -0.000020125 -0.000018114 18 1 0.000009223 -0.000006673 -0.000035468 19 8 0.000825437 0.000201382 0.000142577 20 8 0.001038010 -0.000067800 0.000148776 21 6 0.000280047 -0.000107572 -0.001220640 22 1 -0.000599865 -0.000028185 0.000270856 23 1 0.000227202 0.000028306 -0.000128483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220640 RMS 0.000296967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959343 RMS 0.000150013 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00189 0.00405 0.00443 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09534 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18980 Eigenvalues --- 0.23124 0.25514 0.25778 0.25889 0.28657 Eigenvalues --- 0.29151 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31963 0.32745 0.33964 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37264 0.38791 0.39082 Eigenvalues --- 0.41527 0.41589 0.43838 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56240 0.56133 0.17449 -0.17444 -0.15659 D67 R13 D3 D33 D20 1 0.15620 -0.12390 -0.11775 0.11758 0.11208 RFO step: Lambda0=5.691807032D-07 Lambda=-2.09562915D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00537504 RMS(Int)= 0.00001904 Iteration 2 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000650 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 -0.00008 0.00000 -0.00048 -0.00048 2.61256 R2 2.66796 -0.00015 0.00000 -0.00074 -0.00074 2.66722 R3 2.05428 0.00000 0.00000 0.00005 0.00005 2.05433 R4 4.34886 -0.00003 0.00000 0.00940 0.00940 4.35826 R5 2.05770 0.00001 0.00000 0.00005 0.00005 2.05775 R6 2.86210 0.00002 0.00000 -0.00024 -0.00025 2.86185 R7 2.61290 -0.00012 0.00000 0.00068 0.00069 2.61359 R8 4.35596 -0.00004 0.00000 -0.01594 -0.01594 4.34002 R9 2.05772 0.00001 0.00000 0.00008 0.00008 2.05779 R10 2.86200 0.00002 0.00000 0.00068 0.00067 2.86267 R11 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R12 2.04358 -0.00001 0.00000 -0.00026 -0.00026 2.04332 R13 2.61464 -0.00031 0.00000 -0.00042 -0.00042 2.61422 R14 2.63437 -0.00087 0.00000 -0.00412 -0.00412 2.63026 R15 2.04343 -0.00001 0.00000 0.00030 0.00030 2.04373 R16 2.63424 -0.00096 0.00000 -0.00139 -0.00139 2.63284 R17 2.07550 0.00002 0.00000 -0.00004 -0.00004 2.07546 R18 2.07629 0.00001 0.00000 -0.00008 -0.00008 2.07621 R19 2.94317 0.00002 0.00000 0.00037 0.00036 2.94353 R20 2.07539 0.00003 0.00000 0.00023 0.00023 2.07563 R21 2.07630 0.00000 0.00000 0.00006 0.00006 2.07636 R22 2.68498 -0.00022 0.00000 -0.00003 -0.00003 2.68496 R23 2.68458 -0.00008 0.00000 -0.00059 -0.00058 2.68400 R24 2.08624 0.00032 0.00000 0.00096 0.00096 2.08720 R25 2.06698 -0.00019 0.00000 -0.00044 -0.00044 2.06654 A1 2.06890 0.00000 0.00000 0.00064 0.00063 2.06954 A2 2.09674 0.00001 0.00000 -0.00028 -0.00028 2.09647 A3 2.09008 -0.00001 0.00000 0.00005 0.00005 2.09014 A4 1.69974 -0.00007 0.00000 -0.00294 -0.00294 1.69680 A5 2.07753 -0.00002 0.00000 -0.00022 -0.00022 2.07730 A6 2.10515 0.00006 0.00000 0.00219 0.00217 2.10732 A7 1.73564 0.00001 0.00000 0.00037 0.00037 1.73601 A8 1.64443 0.00004 0.00000 -0.00297 -0.00297 1.64146 A9 2.02353 -0.00003 0.00000 0.00038 0.00038 2.02391 A10 1.69793 -0.00006 0.00000 0.00332 0.00333 1.70126 A11 2.07771 -0.00002 0.00000 -0.00089 -0.00090 2.07681 A12 2.10666 0.00005 0.00000 -0.00210 -0.00213 2.10454 A13 1.73656 0.00001 0.00000 -0.00061 -0.00061 1.73595 A14 1.64157 0.00005 0.00000 0.00445 0.00445 1.64602 A15 2.02341 -0.00002 0.00000 0.00002 0.00002 2.02343 A16 2.06930 0.00001 0.00000 -0.00101 -0.00102 2.06829 A17 2.09010 -0.00001 0.00000 0.00035 0.00035 2.09046 A18 2.09641 0.00000 0.00000 0.00067 0.00067 2.09708 A19 1.54717 -0.00001 0.00000 -0.00516 -0.00515 1.54201 A20 1.86892 0.00002 0.00000 -0.00292 -0.00293 1.86599 A21 1.78665 -0.00023 0.00000 -0.00076 -0.00076 1.78589 A22 2.22044 0.00002 0.00000 0.00215 0.00212 2.22256 A23 2.03123 -0.00003 0.00000 0.00191 0.00190 2.03313 A24 1.90154 0.00011 0.00000 0.00092 0.00091 1.90245 A25 1.86751 0.00000 0.00000 0.00313 0.00312 1.87064 A26 1.54463 0.00001 0.00000 0.00409 0.00410 1.54874 A27 1.78839 -0.00025 0.00000 -0.00203 -0.00202 1.78637 A28 2.22162 0.00000 0.00000 -0.00259 -0.00261 2.21901 A29 1.90143 0.00016 0.00000 -0.00023 -0.00023 1.90119 A30 2.03156 -0.00006 0.00000 -0.00025 -0.00026 2.03130 A31 1.92258 0.00001 0.00000 0.00039 0.00040 1.92298 A32 1.88598 0.00002 0.00000 -0.00063 -0.00062 1.88536 A33 1.96950 -0.00004 0.00000 -0.00027 -0.00030 1.96920 A34 1.83807 -0.00001 0.00000 0.00056 0.00055 1.83862 A35 1.93671 0.00002 0.00000 -0.00016 -0.00016 1.93655 A36 1.90555 0.00001 0.00000 0.00015 0.00016 1.90571 A37 1.96958 -0.00006 0.00000 -0.00046 -0.00049 1.96909 A38 1.92316 0.00001 0.00000 -0.00053 -0.00052 1.92263 A39 1.88512 0.00003 0.00000 0.00139 0.00139 1.88652 A40 1.93653 0.00003 0.00000 0.00036 0.00037 1.93690 A41 1.90550 0.00001 0.00000 -0.00011 -0.00010 1.90540 A42 1.83848 -0.00002 0.00000 -0.00062 -0.00062 1.83785 A43 1.84817 -0.00019 0.00000 -0.00091 -0.00091 1.84726 A44 1.84833 -0.00022 0.00000 -0.00059 -0.00060 1.84774 A45 1.87313 0.00002 0.00000 0.00000 -0.00001 1.87312 A46 1.91452 0.00034 0.00000 0.00359 0.00358 1.91810 A47 1.91434 -0.00025 0.00000 -0.00298 -0.00298 1.91136 A48 1.91413 0.00039 0.00000 0.00394 0.00394 1.91806 A49 1.91481 -0.00029 0.00000 -0.00216 -0.00216 1.91265 A50 1.93199 -0.00020 0.00000 -0.00232 -0.00231 1.92968 D1 -1.15296 -0.00002 0.00000 0.00143 0.00143 -1.15152 D2 -2.98804 0.00001 0.00000 0.00285 0.00285 -2.98519 D3 0.58150 -0.00001 0.00000 -0.00342 -0.00342 0.57808 D4 1.73849 -0.00001 0.00000 0.00328 0.00329 1.74177 D5 -0.09660 0.00002 0.00000 0.00470 0.00470 -0.09189 D6 -2.81024 0.00001 0.00000 -0.00156 -0.00157 -2.81181 D7 0.00022 0.00001 0.00000 0.00113 0.00113 0.00136 D8 2.89300 0.00002 0.00000 0.00126 0.00126 2.89426 D9 -2.89220 -0.00001 0.00000 -0.00066 -0.00066 -2.89286 D10 0.00058 0.00000 0.00000 -0.00053 -0.00053 0.00005 D11 -3.04173 0.00003 0.00000 0.00439 0.00439 -3.03734 D12 0.99459 0.00001 0.00000 0.00466 0.00465 0.99925 D13 -1.00435 -0.00002 0.00000 0.00508 0.00508 -0.99926 D14 -0.92680 -0.00001 0.00000 0.00345 0.00345 -0.92335 D15 3.10952 -0.00003 0.00000 0.00372 0.00371 3.11324 D16 1.11058 -0.00006 0.00000 0.00414 0.00414 1.11473 D17 1.11852 -0.00002 0.00000 0.00323 0.00323 1.12176 D18 -1.12834 -0.00004 0.00000 0.00350 0.00350 -1.12484 D19 -3.12728 -0.00008 0.00000 0.00393 0.00393 -3.12335 D20 -0.55446 0.00002 0.00000 0.01095 0.01095 -0.54352 D21 -2.72986 0.00002 0.00000 0.01122 0.01122 -2.71863 D22 1.55363 0.00002 0.00000 0.01147 0.01147 1.56510 D23 1.21104 -0.00002 0.00000 0.00606 0.00606 1.21709 D24 -0.96436 -0.00002 0.00000 0.00634 0.00633 -0.95802 D25 -2.96406 -0.00002 0.00000 0.00658 0.00658 -2.95748 D26 3.00248 0.00000 0.00000 0.00502 0.00502 3.00749 D27 0.82708 0.00000 0.00000 0.00529 0.00529 0.83238 D28 -1.17262 0.00000 0.00000 0.00554 0.00554 -1.16708 D29 1.15155 0.00003 0.00000 0.00109 0.00109 1.15264 D30 -1.74030 0.00002 0.00000 0.00101 0.00101 -1.73930 D31 2.98667 -0.00001 0.00000 0.00215 0.00215 2.98882 D32 0.09482 -0.00002 0.00000 0.00207 0.00207 0.09688 D33 -0.57874 0.00000 0.00000 -0.00577 -0.00577 -0.58450 D34 2.81260 -0.00001 0.00000 -0.00585 -0.00585 2.80675 D35 -0.99786 -0.00003 0.00000 0.00448 0.00448 -0.99338 D36 3.03845 -0.00003 0.00000 0.00506 0.00505 3.04350 D37 1.00118 0.00005 0.00000 0.00453 0.00453 1.00571 D38 -3.11272 0.00001 0.00000 0.00466 0.00466 -3.10806 D39 0.92358 0.00001 0.00000 0.00524 0.00523 0.92882 D40 -1.11368 0.00009 0.00000 0.00471 0.00471 -1.10898 D41 1.12576 0.00003 0.00000 0.00373 0.00374 1.12950 D42 -1.12112 0.00002 0.00000 0.00432 0.00431 -1.11681 D43 3.12480 0.00010 0.00000 0.00379 0.00379 3.12858 D44 2.72012 -0.00001 0.00000 0.01296 0.01295 2.73307 D45 -1.56369 -0.00001 0.00000 0.01348 0.01348 -1.55021 D46 0.54500 -0.00001 0.00000 0.01307 0.01307 0.55806 D47 0.95823 0.00002 0.00000 0.00668 0.00669 0.96492 D48 2.95761 0.00002 0.00000 0.00720 0.00721 2.96482 D49 -1.21689 0.00002 0.00000 0.00680 0.00680 -1.21009 D50 -0.83275 -0.00001 0.00000 0.00508 0.00508 -0.82768 D51 1.16663 -0.00001 0.00000 0.00560 0.00560 1.17223 D52 -3.00787 -0.00001 0.00000 0.00519 0.00519 -3.00268 D53 0.00196 0.00000 0.00000 -0.00537 -0.00537 -0.00341 D54 1.77252 0.00002 0.00000 0.00154 0.00153 1.77405 D55 -1.91960 0.00022 0.00000 -0.00443 -0.00443 -1.92403 D56 -1.77262 -0.00001 0.00000 0.00299 0.00300 -1.76962 D57 -0.00206 0.00001 0.00000 0.00990 0.00990 0.00784 D58 2.58900 0.00020 0.00000 0.00393 0.00394 2.59294 D59 1.92224 -0.00020 0.00000 -0.00723 -0.00723 1.91501 D60 -2.59038 -0.00018 0.00000 -0.00032 -0.00033 -2.59071 D61 0.00068 0.00002 0.00000 -0.00629 -0.00629 -0.00561 D62 2.15734 0.00014 0.00000 0.00306 0.00305 2.16039 D63 -2.47320 0.00001 0.00000 -0.00275 -0.00275 -2.47596 D64 0.18241 0.00018 0.00000 0.00635 0.00635 0.18876 D65 -2.15764 -0.00015 0.00000 0.00104 0.00104 -2.15659 D66 -0.18352 -0.00020 0.00000 0.00353 0.00352 -0.17999 D67 2.47483 -0.00002 0.00000 -0.00254 -0.00255 2.47227 D68 0.00595 -0.00001 0.00000 -0.01465 -0.01465 -0.00870 D69 2.17402 -0.00002 0.00000 -0.01542 -0.01542 2.15860 D70 -2.09048 -0.00002 0.00000 -0.01603 -0.01602 -2.10651 D71 -2.16143 0.00000 0.00000 -0.01484 -0.01484 -2.17627 D72 0.00664 -0.00001 0.00000 -0.01561 -0.01561 -0.00897 D73 2.02532 -0.00001 0.00000 -0.01622 -0.01621 2.00911 D74 2.10344 0.00000 0.00000 -0.01551 -0.01551 2.08793 D75 -2.01167 -0.00001 0.00000 -0.01628 -0.01629 -2.02796 D76 0.00701 -0.00001 0.00000 -0.01689 -0.01689 -0.00988 D77 -0.29444 -0.00030 0.00000 -0.00416 -0.00416 -0.29860 D78 1.78405 0.00036 0.00000 0.00257 0.00257 1.78662 D79 -2.37364 0.00018 0.00000 0.00009 0.00008 -2.37356 D80 0.29487 0.00031 0.00000 0.00040 0.00040 0.29527 D81 -1.78387 -0.00032 0.00000 -0.00610 -0.00610 -1.78997 D82 2.37378 -0.00014 0.00000 -0.00437 -0.00437 2.36941 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.026128 0.001800 NO RMS Displacement 0.005375 0.001200 NO Predicted change in Energy=-1.024651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786994 -0.706356 1.529818 2 6 0 1.111313 -1.367419 0.359715 3 6 0 1.104065 1.365306 0.356865 4 6 0 0.783893 0.705073 1.529221 5 1 0 0.322075 -1.246571 2.350681 6 1 0 0.316739 1.244218 2.349474 7 6 0 -0.718590 -0.692611 -0.871166 8 1 0 -0.388678 -1.350004 -1.663730 9 6 0 -0.714948 0.690771 -0.872259 10 1 0 -0.386871 1.342251 -1.670742 11 1 0 0.965771 2.444131 0.303993 12 1 0 0.974432 -2.446419 0.307216 13 6 0 2.115889 0.779103 -0.606139 14 1 0 1.949522 1.174098 -1.617344 15 1 0 3.111835 1.139115 -0.313583 16 6 0 2.115094 -0.778544 -0.609378 17 1 0 1.939266 -1.169548 -1.620628 18 1 0 3.113686 -1.140470 -0.328126 19 8 0 -1.781851 -1.142406 -0.093690 20 8 0 -1.781681 1.146182 -0.100377 21 6 0 -2.579020 0.003052 0.173095 22 1 0 -3.470000 0.001320 -0.479647 23 1 0 -2.874287 0.005412 1.226042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382507 0.000000 3 C 2.401695 2.732736 0.000000 4 C 1.411433 2.402118 1.383053 0.000000 5 H 1.087105 2.145098 3.377679 2.167254 0.000000 6 H 2.167422 3.378037 2.145935 1.087072 2.490795 7 C 2.834025 2.306292 3.010840 3.157980 3.430766 8 H 3.463414 2.518851 3.699189 3.974066 4.078157 9 C 3.158760 3.014819 2.296639 2.830872 3.900775 10 H 3.977227 3.702651 2.516865 3.466475 4.834919 11 H 3.385288 3.814735 1.088937 2.135084 4.269023 12 H 2.134879 1.088914 3.814252 3.385485 2.457835 13 C 2.921449 2.559219 1.514860 2.517828 4.007980 14 H 3.846064 3.327261 2.156121 3.388148 4.924778 15 H 3.494106 3.276909 2.128803 3.000606 4.535699 16 C 2.518972 1.514428 2.559668 2.923495 3.492265 17 H 3.386382 2.155555 3.321675 3.843259 4.288651 18 H 3.008970 2.129349 3.284311 3.504811 3.870446 19 O 3.069997 2.937108 3.849692 3.553879 3.226809 20 O 3.561955 3.859960 2.929952 3.071211 4.019794 21 C 3.697838 3.941012 3.931236 3.693385 3.836638 22 H 4.760331 4.854525 4.845852 4.756724 4.893651 23 H 3.742174 4.303509 4.293258 3.736806 3.612340 6 7 8 9 10 6 H 0.000000 7 C 3.898172 0.000000 8 H 4.830467 1.081279 0.000000 9 C 3.427863 1.383387 2.213061 0.000000 10 H 4.082501 2.211340 2.692265 1.081497 0.000000 11 H 2.458664 3.749296 4.483517 2.698640 2.635025 12 H 4.268979 2.707536 2.635304 3.753282 4.485475 13 C 3.491264 3.204755 3.453180 2.844690 2.777467 14 H 4.290285 3.340690 3.440992 2.808587 2.343045 15 H 3.862057 4.282322 4.502466 3.893251 3.758203 16 C 4.010044 2.847049 2.776167 3.199552 3.447331 17 H 4.921440 2.802385 2.335326 3.326513 3.423822 18 H 4.547437 3.896384 3.754237 4.278780 4.496711 19 O 4.008628 1.391872 2.109278 2.259422 3.256775 20 O 3.227189 2.259522 3.258140 1.393241 2.109499 21 C 3.829169 2.244020 3.162638 2.245102 3.162073 22 H 4.887547 2.864452 3.566886 2.867019 3.566860 23 H 3.602691 3.087482 4.045514 3.087932 4.045458 11 12 13 14 15 11 H 0.000000 12 H 4.890559 0.000000 13 C 2.218881 3.541346 0.000000 14 H 2.504453 4.214603 1.098287 0.000000 15 H 2.586515 4.220182 1.098684 1.746994 0.000000 16 C 3.541302 2.218798 1.557650 2.203683 2.181376 17 H 4.208388 2.505571 2.204001 2.343670 2.900553 18 H 4.226402 2.585647 2.181203 2.893887 2.279632 19 O 4.535506 3.075430 4.375748 4.648748 5.403873 20 O 3.065400 4.546326 3.947353 4.027884 4.898164 21 C 4.305989 4.317976 4.821994 5.008464 5.823514 22 H 5.124205 5.134546 5.641197 5.660476 6.681520 23 H 4.641504 4.654928 5.371903 5.720123 6.284058 16 17 18 19 20 16 C 0.000000 17 H 1.098374 0.000000 18 H 1.098762 1.746616 0.000000 19 O 3.947722 4.022311 4.901147 0.000000 20 O 4.375901 4.638881 5.407889 2.288598 0.000000 21 C 4.822640 5.000733 5.828015 1.420819 1.420311 22 H 5.640771 5.650923 6.683679 2.075312 2.074844 23 H 5.373758 5.714398 6.291605 2.062182 2.062651 21 22 23 21 C 0.000000 22 H 1.104500 0.000000 23 H 1.093566 1.806728 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 -0.817809 0.710989 1.464537 2 6 0 -1.108783 1.367162 0.282970 3 6 0 -1.097605 -1.365541 0.290707 4 6 0 -0.812703 -0.700426 1.469389 5 1 0 -0.377798 1.254988 2.296555 6 1 0 -0.368920 -1.235778 2.304961 7 6 0 0.757201 0.690519 -0.891439 8 1 0 0.449627 1.344430 -1.695780 9 6 0 0.755541 -0.692861 -0.887386 10 1 0 0.451818 -1.347832 -1.692620 11 1 0 -0.956307 -2.444345 0.245988 12 1 0 -0.971949 2.446164 0.230390 13 6 0 -2.081727 -0.784494 -0.703620 14 1 0 -1.885373 -1.183029 -1.708034 15 1 0 -3.085277 -1.144918 -0.438875 16 6 0 -2.083033 0.773129 -0.712748 17 1 0 -1.878327 1.160601 -1.719916 18 1 0 -3.089914 1.134590 -0.462120 19 8 0 1.796691 1.144843 -0.084992 20 8 0 1.799941 -1.143751 -0.082993 21 6 0 2.587350 0.001607 0.209279 22 1 0 3.496992 0.002242 -0.417198 23 1 0 2.851775 0.003649 1.270392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529535 0.9986122 0.9271053 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 649.0839235382 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002155 -0.000180 -0.000846 Ang= 0.27 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) = -500.490584263 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 0.000040305 0.000006927 0.000084782 2 6 -0.000113717 -0.000061759 -0.000078115 3 6 0.000101172 -0.000032690 0.000100833 4 6 -0.000032543 0.000045203 -0.000084762 5 1 -0.000002158 -0.000001737 -0.000005847 6 1 -0.000038873 -0.000007025 -0.000020232 7 6 0.000413536 0.000044818 -0.000014836 8 1 -0.000017232 0.000025664 -0.000048249 9 6 -0.000178563 -0.000004146 -0.000282008 10 1 0.000045697 0.000006977 0.000029546 11 1 -0.000028169 -0.000006047 -0.000009975 12 1 0.000048688 -0.000010095 0.000036347 13 6 -0.000102303 0.000026183 -0.000010157 14 1 -0.000005738 -0.000002537 -0.000005310 15 1 0.000007030 0.000002477 -0.000005408 16 6 0.000070744 0.000015575 -0.000011420 17 1 -0.000000654 0.000007255 0.000008318 18 1 -0.000013919 -0.000007225 0.000003638 19 8 -0.000263170 0.000049108 0.000069109 20 8 0.000202736 -0.000036364 0.000108172 21 6 -0.000128401 -0.000068252 0.000135595 22 1 0.000026157 -0.000023188 -0.000030198 23 1 -0.000030625 0.000030877 0.000030177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413536 RMS 0.000089554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290717 RMS 0.000037119 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 -0.00008 0.00254 0.00401 0.00470 Eigenvalues --- 0.01344 0.01445 0.01500 0.01603 0.02304 Eigenvalues --- 0.02371 0.02528 0.02838 0.03216 0.03503 Eigenvalues --- 0.03608 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05474 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09193 0.09441 Eigenvalues --- 0.09552 0.10145 0.10658 0.10958 0.11804 Eigenvalues --- 0.11868 0.12633 0.14564 0.18600 0.18980 Eigenvalues --- 0.23122 0.25515 0.25792 0.25891 0.28657 Eigenvalues --- 0.29170 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31969 0.32751 0.33969 0.35269 0.35271 Eigenvalues --- 0.35973 0.36064 0.37325 0.38792 0.39093 Eigenvalues --- 0.41530 0.41593 0.43838 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56288 0.56101 0.17467 -0.17423 -0.15649 D67 R13 D3 D33 D20 1 0.15625 -0.12378 -0.11809 0.11706 0.11229 RFO step: Lambda0=7.090266499D-10 Lambda=-8.10585502D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.221 Iteration 1 RMS(Cart)= 0.12787139 RMS(Int)= 0.08700180 Iteration 2 RMS(Cart)= 0.06781151 RMS(Int)= 0.02160069 Iteration 3 RMS(Cart)= 0.01754426 RMS(Int)= 0.00589347 Iteration 4 RMS(Cart)= 0.00044179 RMS(Int)= 0.00587635 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00587635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61256 0.00005 0.00000 0.00847 0.00859 2.62115 R2 2.66722 0.00001 0.00000 0.00088 0.00076 2.66798 R3 2.05433 0.00000 0.00000 -0.00133 -0.00133 2.05300 R4 4.35826 -0.00002 0.00000 -0.03777 -0.03794 4.32032 R5 2.05775 0.00000 0.00000 0.00197 0.00197 2.05972 R6 2.86185 0.00004 0.00000 0.00190 0.00222 2.86407 R7 2.61359 -0.00006 0.00000 -0.00946 -0.00964 2.60395 R8 4.34002 -0.00004 0.00000 0.01528 0.01441 4.35443 R9 2.05779 0.00000 0.00000 -0.00200 -0.00200 2.05579 R10 2.86267 -0.00004 0.00000 -0.00311 -0.00196 2.86071 R11 2.05427 0.00000 0.00000 0.00071 0.00071 2.05498 R12 2.04332 0.00002 0.00000 0.00189 0.00189 2.04521 R13 2.61422 -0.00006 0.00000 -0.00202 -0.00719 2.60703 R14 2.63026 0.00029 0.00000 0.02177 0.02029 2.65055 R15 2.04373 0.00000 0.00000 -0.00163 -0.00163 2.04211 R16 2.63284 0.00001 0.00000 0.00644 0.00562 2.63847 R17 2.07546 0.00000 0.00000 -0.00537 -0.00537 2.07009 R18 2.07621 0.00001 0.00000 0.00263 0.00263 2.07884 R19 2.94353 0.00003 0.00000 0.00066 0.00236 2.94590 R20 2.07563 -0.00001 0.00000 0.00458 0.00458 2.08021 R21 2.07636 -0.00001 0.00000 -0.00254 -0.00254 2.07382 R22 2.68496 -0.00001 0.00000 -0.00470 -0.00213 2.68283 R23 2.68400 0.00009 0.00000 0.00557 0.00871 2.69271 R24 2.08720 0.00000 0.00000 0.00034 0.00034 2.08754 R25 2.06654 0.00004 0.00000 0.00195 0.00195 2.06849 A1 2.06954 -0.00002 0.00000 0.00364 -0.00354 2.06600 A2 2.09647 0.00000 0.00000 -0.01393 -0.01097 2.08550 A3 2.09014 0.00001 0.00000 -0.00025 0.00301 2.09315 A4 1.69680 -0.00002 0.00000 -0.02148 -0.01637 1.68043 A5 2.07730 -0.00001 0.00000 -0.01353 -0.01335 2.06395 A6 2.10732 -0.00001 0.00000 0.04755 0.03696 2.14428 A7 1.73601 0.00004 0.00000 0.05023 0.05294 1.78895 A8 1.64146 -0.00001 0.00000 -0.06395 -0.07135 1.57011 A9 2.02391 0.00001 0.00000 -0.01877 -0.00882 2.01510 A10 1.70126 -0.00001 0.00000 0.00750 0.01225 1.71351 A11 2.07681 -0.00001 0.00000 0.00948 0.00970 2.08651 A12 2.10454 0.00002 0.00000 -0.04461 -0.05369 2.05084 A13 1.73595 -0.00001 0.00000 -0.04199 -0.04049 1.69546 A14 1.64602 -0.00001 0.00000 0.06747 0.06070 1.70672 A15 2.02343 0.00000 0.00000 0.02085 0.02985 2.05328 A16 2.06829 0.00002 0.00000 -0.00334 -0.01107 2.05722 A17 2.09046 -0.00001 0.00000 -0.00112 0.00272 2.09318 A18 2.09708 -0.00001 0.00000 0.00978 0.01339 2.11047 A19 1.54201 0.00002 0.00000 -0.00704 -0.00138 1.54064 A20 1.86599 0.00002 0.00000 0.01210 0.00028 1.86627 A21 1.78589 0.00001 0.00000 0.05614 0.06173 1.84763 A22 2.22256 -0.00002 0.00000 -0.00787 -0.01161 2.21095 A23 2.03313 0.00005 0.00000 0.00045 -0.00025 2.03288 A24 1.90245 -0.00006 0.00000 -0.02131 -0.01806 1.88439 A25 1.87064 0.00000 0.00000 -0.01038 -0.02037 1.85026 A26 1.54874 0.00000 0.00000 0.02360 0.02752 1.57626 A27 1.78637 -0.00008 0.00000 -0.09177 -0.08578 1.70059 A28 2.21901 0.00002 0.00000 0.01670 0.01279 2.23181 A29 1.90119 0.00000 0.00000 0.01230 0.01331 1.91450 A30 2.03130 0.00002 0.00000 0.00822 0.00860 2.03990 A31 1.92298 0.00000 0.00000 0.02432 0.03706 1.96004 A32 1.88536 -0.00001 0.00000 -0.03347 -0.02571 1.85965 A33 1.96920 0.00001 0.00000 0.00667 -0.02692 1.94228 A34 1.83862 0.00000 0.00000 0.01140 0.00659 1.84521 A35 1.93655 0.00000 0.00000 -0.00411 0.00630 1.94285 A36 1.90571 -0.00001 0.00000 -0.00579 0.00301 1.90873 A37 1.96909 -0.00002 0.00000 -0.00845 -0.03973 1.92936 A38 1.92263 0.00000 0.00000 -0.02469 -0.01647 1.90617 A39 1.88652 0.00000 0.00000 0.03480 0.04604 1.93256 A40 1.93690 0.00000 0.00000 0.00316 0.00998 1.94688 A41 1.90540 0.00001 0.00000 0.00762 0.01899 1.92439 A42 1.83785 0.00000 0.00000 -0.01122 -0.01587 1.82199 A43 1.84726 0.00005 0.00000 0.01033 0.00616 1.85342 A44 1.84774 0.00010 0.00000 -0.00150 -0.00428 1.84345 A45 1.87312 -0.00010 0.00000 -0.00982 -0.00919 1.86393 A46 1.91810 -0.00001 0.00000 -0.00482 -0.00430 1.91381 A47 1.91136 0.00006 0.00000 0.01174 0.01086 1.92222 A48 1.91806 0.00001 0.00000 -0.00298 -0.00247 1.91560 A49 1.91265 0.00003 0.00000 0.00069 -0.00018 1.91247 A50 1.92968 0.00001 0.00000 0.00483 0.00483 1.93451 D1 -1.15152 0.00003 0.00000 0.05040 0.05425 -1.09728 D2 -2.98519 0.00000 0.00000 0.00812 0.00576 -2.97943 D3 0.57808 0.00000 0.00000 -0.02811 -0.03423 0.54385 D4 1.74177 0.00001 0.00000 0.00287 0.00784 1.74961 D5 -0.09189 -0.00002 0.00000 -0.03941 -0.04064 -0.13254 D6 -2.81181 -0.00001 0.00000 -0.07564 -0.08064 -2.89245 D7 0.00136 -0.00003 0.00000 -0.13025 -0.12992 -0.12856 D8 2.89426 -0.00003 0.00000 -0.10510 -0.10450 2.78977 D9 -2.89286 -0.00001 0.00000 -0.08090 -0.08126 -2.97412 D10 0.00005 -0.00001 0.00000 -0.05575 -0.05584 -0.05579 D11 -3.03734 -0.00001 0.00000 0.16951 0.16800 -2.86934 D12 0.99925 0.00000 0.00000 0.17797 0.18081 1.18006 D13 -0.99926 0.00004 0.00000 0.17273 0.17320 -0.82606 D14 -0.92335 -0.00002 0.00000 0.16205 0.16259 -0.76076 D15 3.11324 -0.00001 0.00000 0.17051 0.17540 -2.99455 D16 1.11473 0.00004 0.00000 0.16527 0.16779 1.28252 D17 1.12176 0.00000 0.00000 0.13675 0.14399 1.26575 D18 -1.12484 0.00001 0.00000 0.14522 0.15680 -0.96804 D19 -3.12335 0.00006 0.00000 0.13997 0.14920 -2.97415 D20 -0.54352 0.00000 0.00000 0.34609 0.34382 -0.19969 D21 -2.71863 0.00001 0.00000 0.36706 0.37058 -2.34805 D22 1.56510 0.00001 0.00000 0.37416 0.37313 1.93822 D23 1.21709 -0.00003 0.00000 0.29005 0.28419 1.50128 D24 -0.95802 -0.00002 0.00000 0.31101 0.31094 -0.64708 D25 -2.95748 -0.00002 0.00000 0.31811 0.31349 -2.64399 D26 3.00749 0.00001 0.00000 0.31034 0.30630 -2.96939 D27 0.83238 0.00002 0.00000 0.33130 0.33306 1.16544 D28 -1.16708 0.00002 0.00000 0.33840 0.33561 -0.83147 D29 1.15264 0.00002 0.00000 0.05629 0.05249 1.20513 D30 -1.73930 0.00002 0.00000 0.03266 0.02842 -1.71088 D31 2.98882 -0.00001 0.00000 0.01410 0.01493 3.00375 D32 0.09688 0.00000 0.00000 -0.00954 -0.00915 0.08774 D33 -0.58450 0.00003 0.00000 -0.01792 -0.01238 -0.59688 D34 2.80675 0.00003 0.00000 -0.04155 -0.03645 2.77030 D35 -0.99338 0.00000 0.00000 0.17347 0.16955 -0.82383 D36 3.04350 -0.00002 0.00000 0.14895 0.15021 -3.08948 D37 1.00571 -0.00003 0.00000 0.14284 0.14299 1.14870 D38 -3.10806 0.00002 0.00000 0.17218 0.16643 -2.94163 D39 0.92882 0.00000 0.00000 0.14766 0.14709 1.07591 D40 -1.10898 -0.00001 0.00000 0.14155 0.13987 -0.96910 D41 1.12950 0.00002 0.00000 0.14265 0.13020 1.25970 D42 -1.11681 0.00000 0.00000 0.11813 0.11086 -1.00595 D43 3.12858 -0.00001 0.00000 0.11202 0.10364 -3.05096 D44 2.73307 -0.00002 0.00000 0.35499 0.35096 3.08403 D45 -1.55021 -0.00002 0.00000 0.36282 0.36351 -1.18671 D46 0.55806 -0.00002 0.00000 0.33686 0.33462 0.89268 D47 0.96492 0.00000 0.00000 0.31319 0.31309 1.27801 D48 2.96482 0.00000 0.00000 0.32102 0.32564 -2.99273 D49 -1.21009 -0.00001 0.00000 0.29506 0.29675 -0.91334 D50 -0.82768 0.00001 0.00000 0.32185 0.31993 -0.50774 D51 1.17223 0.00001 0.00000 0.32968 0.33248 1.50471 D52 -3.00268 0.00001 0.00000 0.30372 0.30359 -2.69909 D53 -0.00341 -0.00001 0.00000 -0.20556 -0.20433 -0.20774 D54 1.77405 -0.00001 0.00000 -0.17469 -0.17852 1.59553 D55 -1.92403 0.00008 0.00000 -0.10059 -0.10278 -2.02681 D56 -1.76962 -0.00005 0.00000 -0.20264 -0.19743 -1.96705 D57 0.00784 -0.00005 0.00000 -0.17177 -0.17161 -0.16378 D58 2.59294 0.00004 0.00000 -0.09767 -0.09588 2.49706 D59 1.91501 -0.00001 0.00000 -0.14485 -0.14148 1.77353 D60 -2.59071 -0.00001 0.00000 -0.11398 -0.11567 -2.70638 D61 -0.00561 0.00008 0.00000 -0.03989 -0.03993 -0.04554 D62 2.16039 -0.00005 0.00000 0.08113 0.07268 2.23308 D63 -2.47596 0.00000 0.00000 0.10217 0.10333 -2.37262 D64 0.18876 -0.00006 0.00000 0.04949 0.05065 0.23941 D65 -2.15659 -0.00002 0.00000 0.06470 0.07077 -2.08583 D66 -0.17999 -0.00006 0.00000 0.01487 0.01420 -0.16579 D67 2.47227 0.00002 0.00000 0.08287 0.08189 2.55417 D68 -0.00870 0.00001 0.00000 -0.46161 -0.45638 -0.46508 D69 2.15860 0.00001 0.00000 -0.49806 -0.49914 1.65946 D70 -2.10651 0.00001 0.00000 -0.50536 -0.50126 -2.60776 D71 -2.17627 0.00000 0.00000 -0.49551 -0.48968 -2.66595 D72 -0.00897 0.00000 0.00000 -0.53196 -0.53244 -0.54141 D73 2.00911 0.00000 0.00000 -0.53926 -0.53456 1.47455 D74 2.08793 0.00001 0.00000 -0.50357 -0.50316 1.58477 D75 -2.02796 0.00000 0.00000 -0.54002 -0.54593 -2.57388 D76 -0.00988 0.00001 0.00000 -0.54732 -0.54804 -0.55792 D77 -0.29860 0.00005 0.00000 -0.03993 -0.04164 -0.34024 D78 1.78662 -0.00001 0.00000 -0.05204 -0.05233 1.73429 D79 -2.37356 0.00003 0.00000 -0.04157 -0.04206 -2.41562 D80 0.29527 0.00001 0.00000 0.01379 0.01551 0.31078 D81 -1.78997 0.00008 0.00000 0.02708 0.02738 -1.76259 D82 2.36941 0.00004 0.00000 0.02255 0.02308 2.39248 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.925641 0.001800 NO RMS Displacement 0.187955 0.001200 NO Predicted change in Energy=-2.057903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871131 -0.707453 1.535374 2 6 0 1.196597 -1.354804 0.352611 3 6 0 1.026416 1.359498 0.346049 4 6 0 0.705008 0.694331 1.509234 5 1 0 0.484982 -1.283539 2.371607 6 1 0 0.145764 1.189265 2.299698 7 6 0 -0.717889 -0.803976 -0.769042 8 1 0 -0.475688 -1.571360 -1.492775 9 6 0 -0.685952 0.560154 -0.972462 10 1 0 -0.288447 1.094916 -1.823223 11 1 0 0.789177 2.416800 0.249558 12 1 0 1.173626 -2.444413 0.337542 13 6 0 2.182180 0.821619 -0.470375 14 1 0 2.326596 1.377668 -1.403085 15 1 0 3.092148 0.993855 0.123307 16 6 0 2.022273 -0.705450 -0.739931 17 1 0 1.547727 -0.896427 -1.714656 18 1 0 3.007367 -1.182758 -0.817954 19 8 0 -1.772632 -1.085539 0.111616 20 8 0 -1.740531 1.163280 -0.284332 21 6 0 -2.562066 0.092806 0.173443 22 1 0 -3.440273 -0.013203 -0.488244 23 1 0 -2.872866 0.284415 1.205349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387055 0.000000 3 C 2.389748 2.719640 0.000000 4 C 1.411835 2.403829 1.377952 0.000000 5 H 1.086403 2.141920 3.373675 2.168886 0.000000 6 H 2.169766 3.371599 2.149715 1.087449 2.496998 7 C 2.800828 2.286213 2.994436 3.075727 3.397139 8 H 3.424901 2.499776 3.771938 3.942012 3.992390 9 C 3.212566 2.994474 2.304263 2.848085 3.994132 10 H 3.984135 3.597323 2.550413 3.500384 4.883835 11 H 3.379497 3.794946 1.087879 2.135596 4.276463 12 H 2.131511 1.089956 3.806769 3.382925 2.441164 13 C 2.842524 2.526955 1.513820 2.473275 3.922886 14 H 3.885956 3.438862 2.179511 3.402661 4.972109 15 H 3.133895 3.026862 2.109635 2.776499 4.127795 16 C 2.549930 1.515602 2.536749 2.958600 3.518397 17 H 3.325085 2.146391 3.099592 3.692445 4.239909 18 H 3.213654 2.163033 3.426680 3.773609 4.067663 19 O 3.026470 2.991137 3.723954 3.355588 3.200560 20 O 3.692120 3.920862 2.844622 3.068787 4.241915 21 C 3.779169 4.031777 3.809397 3.580494 4.001344 22 H 4.813027 4.899744 4.746753 4.655521 5.019974 23 H 3.887189 4.469310 4.135046 3.614078 3.885072 6 7 8 9 10 6 H 0.000000 7 C 3.759796 0.000000 8 H 4.731817 1.082280 0.000000 9 C 3.434321 1.379583 2.204152 0.000000 10 H 4.146796 2.213935 2.693192 1.080636 0.000000 11 H 2.474651 3.698945 4.532221 2.667672 2.684227 12 H 4.255605 2.737406 2.613909 3.768496 4.396978 13 C 3.457666 3.337988 3.719666 2.923463 2.829998 14 H 4.301410 3.798746 4.069105 3.151065 2.663629 15 H 3.668248 4.306375 4.682040 3.957631 3.902258 16 C 4.043584 2.742087 2.748888 2.998384 3.123182 17 H 4.736100 2.456777 2.144522 2.767996 2.710862 18 H 4.851290 3.744783 3.569043 4.086835 4.130467 19 O 3.693599 1.402611 2.119470 2.250424 3.271206 20 O 3.199373 2.269545 3.246293 1.396217 2.116933 21 C 3.613242 2.256875 3.146221 2.247514 3.187514 22 H 4.698745 2.848779 3.496527 2.854731 3.597791 23 H 3.335937 3.118772 4.058354 3.098627 4.063051 11 12 13 14 15 11 H 0.000000 12 H 4.877186 0.000000 13 C 2.236819 3.512390 0.000000 14 H 2.484890 4.355161 1.095443 0.000000 15 H 2.710053 3.943135 1.100075 1.750216 0.000000 16 C 3.499723 2.214755 1.558901 2.207209 2.185738 17 H 3.925686 2.597638 2.214148 2.423887 3.055570 18 H 4.360822 2.507897 2.195285 2.713229 2.372931 19 O 4.341460 3.252386 4.429052 5.016511 5.290567 20 O 2.873286 4.679155 3.941954 4.223635 4.852799 21 C 4.078918 4.518828 4.842886 5.294840 5.725778 22 H 4.933307 5.280225 5.684121 6.002353 6.637823 23 H 4.344096 4.957186 5.352582 5.918914 6.103730 16 17 18 19 20 16 C 0.000000 17 H 1.100797 0.000000 18 H 1.097416 1.736839 0.000000 19 O 3.907800 3.794182 4.870518 0.000000 20 O 4.225922 4.135319 5.322704 2.283636 0.000000 21 C 4.742112 4.629676 5.799010 1.419693 1.424918 22 H 5.511983 5.211940 6.561146 2.071417 2.077214 23 H 5.359695 5.427934 6.389327 2.069672 2.067302 21 22 23 21 C 0.000000 22 H 1.104679 0.000000 23 H 1.094596 1.810742 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 -0.902676 0.838224 1.396712 2 6 0 -1.200314 1.366193 0.149082 3 6 0 -1.000541 -1.333971 0.405304 4 6 0 -0.720640 -0.557349 1.508601 5 1 0 -0.547506 1.496096 2.184957 6 1 0 -0.179484 -0.967565 2.357965 7 6 0 0.752124 0.737719 -0.860758 8 1 0 0.522939 1.429766 -1.660680 9 6 0 0.740988 -0.639850 -0.934435 10 1 0 0.374446 -1.258118 -1.741383 11 1 0 -0.749103 -2.392335 0.416454 12 1 0 -1.188748 2.449691 0.031182 13 6 0 -2.137630 -0.891575 -0.490780 14 1 0 -2.248572 -1.535350 -1.370120 15 1 0 -3.062699 -1.019181 0.090709 16 6 0 -1.986480 0.605144 -0.899629 17 1 0 -1.485645 0.709408 -1.874334 18 1 0 -2.973988 1.059482 -1.050384 19 8 0 1.777456 1.115717 0.018521 20 8 0 1.781414 -1.160717 -0.162663 21 6 0 2.577490 -0.040638 0.214271 22 1 0 3.473528 0.014175 -0.429490 23 1 0 2.859946 -0.129438 1.268060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9664873 1.0083198 0.9406424 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 651.2317357646 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999404 0.033984 0.000277 -0.006111 Ang= 3.96 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) = -500.486969672 A.U. after 15 cycles NFock= 15 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 -0.000680813 -0.000162047 -0.003029699 2 6 0.001198950 -0.003509453 0.002238224 3 6 0.001866090 0.004457810 -0.001785493 4 6 -0.001748210 -0.001491686 0.003095760 5 1 0.000543841 -0.000198677 0.000462546 6 1 0.000226916 -0.000176529 0.000039739 7 6 -0.010758079 -0.002710689 0.001846277 8 1 0.001074882 -0.000727046 0.001647611 9 6 0.000007716 0.004115775 0.004918144 10 1 -0.001885252 0.000240832 -0.000248211 11 1 0.000620643 0.000292230 0.000369656 12 1 -0.001616843 0.000215229 -0.000530294 13 6 0.000382583 -0.005931089 -0.002735066 14 1 -0.001902213 -0.000386877 -0.001264167 15 1 0.000827655 -0.002147062 -0.001213347 16 6 0.001596521 0.006333951 0.000610082 17 1 0.002563783 0.001406966 -0.000467424 18 1 0.001455575 0.001214961 0.003208236 19 8 0.003925425 -0.000845537 -0.001930336 20 8 -0.001944801 -0.000686151 -0.001602674 21 6 0.003773144 0.000832002 -0.003597534 22 1 -0.000369907 0.000720001 0.000598457 23 1 0.000842394 -0.000856912 -0.000630487 ------------------------------------------------------------------- Cartesian Forces: Max 0.010758079 RMS 0.002489833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006862037 RMS 0.001330139 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 --- -0.03886 0.00128 0.00276 0.00406 0.00480 Eigenvalues --- 0.01344 0.01447 0.01500 0.01603 0.02302 Eigenvalues --- 0.02370 0.02526 0.02837 0.03216 0.03501 Eigenvalues --- 0.03565 0.04063 0.04361 0.04632 0.05175 Eigenvalues --- 0.05181 0.05464 0.07159 0.07190 0.07497 Eigenvalues --- 0.07539 0.07945 0.08514 0.09087 0.09431 Eigenvalues --- 0.09572 0.10130 0.10652 0.10960 0.11760 Eigenvalues --- 0.11843 0.12581 0.14392 0.18062 0.18938 Eigenvalues --- 0.23025 0.25354 0.25400 0.25730 0.28387 Eigenvalues --- 0.29067 0.29868 0.30383 0.31475 0.31873 Eigenvalues --- 0.31914 0.32751 0.33962 0.35268 0.35269 Eigenvalues --- 0.35969 0.36064 0.37308 0.38792 0.39093 Eigenvalues --- 0.41299 0.41419 0.43780 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56194 -0.56094 0.17576 -0.17366 -0.15654 D63 R13 D3 D56 D33 1 0.15581 0.12290 0.12160 -0.11583 -0.11333 RFO step: Lambda0=4.620498480D-05 Lambda=-4.03152115D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05359791 RMS(Int)= 0.00206946 Iteration 2 RMS(Cart)= 0.00249252 RMS(Int)= 0.00062655 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00062654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62115 -0.00151 0.00000 -0.00299 -0.00306 2.61810 R2 2.66798 0.00024 0.00000 -0.00019 -0.00055 2.66743 R3 2.05300 0.00027 0.00000 0.00139 0.00139 2.05439 R4 4.32032 0.00239 0.00000 0.06064 0.06046 4.38077 R5 2.05972 -0.00017 0.00000 -0.00159 -0.00159 2.05813 R6 2.86407 0.00322 0.00000 0.00363 0.00360 2.86768 R7 2.60395 0.00325 0.00000 0.01630 0.01602 2.61997 R8 4.35443 0.00160 0.00000 -0.06454 -0.06451 4.28992 R9 2.05579 0.00011 0.00000 0.00051 0.00051 2.05630 R10 2.86071 0.00290 0.00000 0.00584 0.00631 2.86702 R11 2.05498 -0.00017 0.00000 -0.00085 -0.00085 2.05414 R12 2.04521 -0.00035 0.00000 -0.00171 -0.00171 2.04350 R13 2.60703 0.00385 0.00000 0.01334 0.01320 2.62023 R14 2.65055 -0.00645 0.00000 -0.02644 -0.02655 2.62400 R15 2.04211 -0.00038 0.00000 0.00166 0.00166 2.04377 R16 2.63847 -0.00268 0.00000 0.00121 0.00132 2.63979 R17 2.07009 0.00063 0.00000 0.00245 0.00245 2.07254 R18 2.07884 -0.00031 0.00000 -0.00182 -0.00182 2.07702 R19 2.94590 -0.00686 0.00000 -0.02099 -0.02045 2.92545 R20 2.08021 -0.00093 0.00000 -0.00320 -0.00320 2.07701 R21 2.07382 0.00055 0.00000 0.00187 0.00187 2.07569 R22 2.68283 -0.00011 0.00000 0.00436 0.00428 2.68711 R23 2.69271 -0.00204 0.00000 -0.01358 -0.01349 2.67921 R24 2.08754 -0.00013 0.00000 -0.00015 -0.00015 2.08740 R25 2.06849 -0.00098 0.00000 -0.00215 -0.00215 2.06634 A1 2.06600 0.00108 0.00000 0.01040 0.00970 2.07570 A2 2.08550 -0.00040 0.00000 0.00193 0.00199 2.08749 A3 2.09315 -0.00042 0.00000 -0.00392 -0.00376 2.08940 A4 1.68043 -0.00121 0.00000 -0.02003 -0.01906 1.66138 A5 2.06395 0.00043 0.00000 0.01057 0.01008 2.07403 A6 2.14428 -0.00146 0.00000 -0.01722 -0.01780 2.12648 A7 1.78895 -0.00068 0.00000 -0.01440 -0.01419 1.77476 A8 1.57011 0.00209 0.00000 0.03735 0.03594 1.60605 A9 2.01510 0.00093 0.00000 0.00514 0.00634 2.02144 A10 1.71351 -0.00129 0.00000 -0.00281 -0.00233 1.71118 A11 2.08651 0.00032 0.00000 -0.00199 -0.00194 2.08458 A12 2.05084 -0.00104 0.00000 0.00753 0.00649 2.05733 A13 1.69546 0.00012 0.00000 0.01157 0.01156 1.70702 A14 1.70672 0.00122 0.00000 0.00062 0.00026 1.70698 A15 2.05328 0.00071 0.00000 -0.00984 -0.00893 2.04436 A16 2.05722 -0.00067 0.00000 0.00194 0.00111 2.05833 A17 2.09318 0.00029 0.00000 -0.00144 -0.00104 2.09214 A18 2.11047 0.00042 0.00000 -0.00299 -0.00259 2.10788 A19 1.54064 -0.00051 0.00000 -0.02247 -0.02162 1.51902 A20 1.86627 -0.00054 0.00000 -0.01640 -0.01720 1.84907 A21 1.84763 0.00018 0.00000 -0.01846 -0.01831 1.82931 A22 2.21095 0.00016 0.00000 0.01858 0.01718 2.22813 A23 2.03288 -0.00060 0.00000 0.00566 0.00480 2.03768 A24 1.88439 0.00092 0.00000 0.00938 0.00979 1.89418 A25 1.85026 -0.00013 0.00000 0.02723 0.02678 1.87704 A26 1.57626 -0.00009 0.00000 0.01647 0.01697 1.59323 A27 1.70059 0.00157 0.00000 0.03551 0.03601 1.73661 A28 2.23181 -0.00032 0.00000 -0.01635 -0.01790 2.21390 A29 1.91450 0.00007 0.00000 -0.01062 -0.01125 1.90325 A30 2.03990 -0.00032 0.00000 -0.00923 -0.01056 2.02934 A31 1.96004 0.00014 0.00000 -0.01303 -0.01187 1.94818 A32 1.85965 0.00050 0.00000 0.00473 0.00530 1.86495 A33 1.94228 0.00094 0.00000 0.01978 0.01714 1.95942 A34 1.84521 0.00077 0.00000 0.00755 0.00712 1.85232 A35 1.94285 -0.00048 0.00000 -0.00166 -0.00086 1.94200 A36 1.90873 -0.00193 0.00000 -0.01836 -0.01761 1.89112 A37 1.92936 0.00172 0.00000 0.02839 0.02539 1.95476 A38 1.90617 0.00073 0.00000 0.00957 0.01030 1.91646 A39 1.93256 -0.00041 0.00000 -0.02305 -0.02170 1.91087 A40 1.94688 -0.00199 0.00000 -0.01447 -0.01394 1.93294 A41 1.92439 -0.00100 0.00000 -0.01400 -0.01289 1.91150 A42 1.82199 0.00086 0.00000 0.01188 0.01137 1.83336 A43 1.85342 -0.00193 0.00000 -0.00645 -0.00679 1.84663 A44 1.84345 -0.00246 0.00000 0.00158 0.00170 1.84515 A45 1.86393 0.00324 0.00000 0.00745 0.00738 1.87131 A46 1.91381 0.00017 0.00000 0.00561 0.00558 1.91939 A47 1.92222 -0.00180 0.00000 -0.01513 -0.01511 1.90711 A48 1.91560 -0.00056 0.00000 0.00118 0.00113 1.91673 A49 1.91247 -0.00089 0.00000 0.00531 0.00537 1.91784 A50 1.93451 -0.00005 0.00000 -0.00397 -0.00398 1.93053 D1 -1.09728 -0.00150 0.00000 -0.02411 -0.02383 -1.12111 D2 -2.97943 -0.00010 0.00000 0.00172 0.00146 -2.97797 D3 0.54385 0.00000 0.00000 0.00493 0.00405 0.54790 D4 1.74961 -0.00061 0.00000 0.00655 0.00700 1.75662 D5 -0.13254 0.00079 0.00000 0.03238 0.03230 -0.10024 D6 -2.89245 0.00089 0.00000 0.03558 0.03489 -2.85756 D7 -0.12856 0.00063 0.00000 0.05267 0.05245 -0.07611 D8 2.78977 0.00088 0.00000 0.04004 0.04005 2.82981 D9 -2.97412 -0.00027 0.00000 0.02085 0.02058 -2.95354 D10 -0.05579 -0.00002 0.00000 0.00821 0.00817 -0.04762 D11 -2.86934 0.00026 0.00000 -0.02967 -0.02971 -2.89905 D12 1.18006 0.00038 0.00000 -0.03803 -0.03738 1.14268 D13 -0.82606 -0.00051 0.00000 -0.03263 -0.03264 -0.85869 D14 -0.76076 0.00014 0.00000 -0.02873 -0.02848 -0.78925 D15 -2.99455 0.00026 0.00000 -0.03709 -0.03615 -3.03070 D16 1.28252 -0.00063 0.00000 -0.03169 -0.03140 1.25111 D17 1.26575 0.00154 0.00000 -0.01578 -0.01482 1.25093 D18 -0.96804 0.00167 0.00000 -0.02413 -0.02249 -0.99053 D19 -2.97415 0.00077 0.00000 -0.01874 -0.01774 -2.99190 D20 -0.19969 -0.00089 0.00000 -0.09763 -0.09758 -0.29727 D21 -2.34805 -0.00002 0.00000 -0.10467 -0.10432 -2.45237 D22 1.93822 -0.00125 0.00000 -0.11169 -0.11171 1.82652 D23 1.50128 -0.00109 0.00000 -0.09865 -0.09896 1.40232 D24 -0.64708 -0.00022 0.00000 -0.10570 -0.10570 -0.75278 D25 -2.64399 -0.00145 0.00000 -0.11271 -0.11309 -2.75707 D26 -2.96939 -0.00071 0.00000 -0.09578 -0.09602 -3.06541 D27 1.16544 0.00016 0.00000 -0.10282 -0.10276 1.06268 D28 -0.83147 -0.00107 0.00000 -0.10984 -0.11015 -0.94162 D29 1.20513 0.00076 0.00000 -0.01278 -0.01277 1.19236 D30 -1.71088 0.00052 0.00000 -0.00023 -0.00046 -1.71133 D31 3.00375 0.00020 0.00000 -0.00138 -0.00107 3.00267 D32 0.08774 -0.00004 0.00000 0.01117 0.01124 0.09898 D33 -0.59688 0.00036 0.00000 -0.01394 -0.01348 -0.61036 D34 2.77030 0.00013 0.00000 -0.00138 -0.00117 2.76912 D35 -0.82383 -0.00057 0.00000 -0.03365 -0.03426 -0.85809 D36 -3.08948 -0.00017 0.00000 -0.02910 -0.02897 -3.11845 D37 1.14870 0.00005 0.00000 -0.02482 -0.02451 1.12418 D38 -2.94163 -0.00063 0.00000 -0.03376 -0.03454 -2.97616 D39 1.07591 -0.00023 0.00000 -0.02921 -0.02925 1.04666 D40 -0.96910 -0.00001 0.00000 -0.02493 -0.02479 -0.99389 D41 1.25970 -0.00166 0.00000 -0.02636 -0.02802 1.23168 D42 -1.00595 -0.00126 0.00000 -0.02181 -0.02273 -1.02868 D43 -3.05096 -0.00104 0.00000 -0.01753 -0.01827 -3.06923 D44 3.08403 -0.00089 0.00000 -0.08266 -0.08274 3.00128 D45 -1.18671 0.00041 0.00000 -0.07760 -0.07731 -1.26402 D46 0.89268 -0.00110 0.00000 -0.08588 -0.08575 0.80693 D47 1.27801 0.00019 0.00000 -0.08176 -0.08192 1.19609 D48 -2.99273 0.00148 0.00000 -0.07670 -0.07648 -3.06921 D49 -0.91334 -0.00002 0.00000 -0.08498 -0.08493 -0.99826 D50 -0.50774 -0.00082 0.00000 -0.09299 -0.09313 -0.60087 D51 1.50471 0.00047 0.00000 -0.08793 -0.08769 1.41702 D52 -2.69909 -0.00103 0.00000 -0.09621 -0.09614 -2.79522 D53 -0.20774 0.00053 0.00000 0.04192 0.04222 -0.16552 D54 1.59553 0.00015 0.00000 0.08000 0.07935 1.67488 D55 -2.02681 -0.00122 0.00000 -0.00614 -0.00614 -2.03295 D56 -1.96705 0.00158 0.00000 0.07671 0.07762 -1.88943 D57 -0.16378 0.00120 0.00000 0.11479 0.11475 -0.04903 D58 2.49706 -0.00017 0.00000 0.02864 0.02926 2.52633 D59 1.77353 0.00091 0.00000 0.01711 0.01739 1.79092 D60 -2.70638 0.00053 0.00000 0.05519 0.05452 -2.65186 D61 -0.04554 -0.00083 0.00000 -0.03096 -0.03097 -0.07651 D62 2.23308 0.00032 0.00000 -0.00489 -0.00545 2.22762 D63 -2.37262 -0.00039 0.00000 -0.03901 -0.03874 -2.41136 D64 0.23941 0.00042 0.00000 0.01854 0.01863 0.25804 D65 -2.08583 0.00004 0.00000 -0.01381 -0.01369 -2.09952 D66 -0.16579 0.00059 0.00000 0.02838 0.02812 -0.13767 D67 2.55417 -0.00062 0.00000 -0.04931 -0.04948 2.50468 D68 -0.46508 0.00105 0.00000 0.12563 0.12642 -0.33866 D69 1.65946 0.00182 0.00000 0.14769 0.14769 1.80714 D70 -2.60776 0.00107 0.00000 0.14506 0.14568 -2.46208 D71 -2.66595 0.00051 0.00000 0.12891 0.12957 -2.53637 D72 -0.54141 0.00128 0.00000 0.15097 0.15084 -0.39057 D73 1.47455 0.00054 0.00000 0.14835 0.14883 1.62339 D74 1.58477 0.00103 0.00000 0.13187 0.13204 1.71681 D75 -2.57388 0.00180 0.00000 0.15393 0.15331 -2.42057 D76 -0.55792 0.00105 0.00000 0.15130 0.15130 -0.40662 D77 -0.34024 -0.00086 0.00000 -0.00242 -0.00239 -0.34264 D78 1.73429 0.00043 0.00000 0.00629 0.00633 1.74062 D79 -2.41562 -0.00070 0.00000 -0.00486 -0.00480 -2.42042 D80 0.31078 0.00019 0.00000 -0.01523 -0.01524 0.29554 D81 -1.76259 -0.00158 0.00000 -0.02684 -0.02684 -1.78943 D82 2.39248 -0.00058 0.00000 -0.02609 -0.02609 2.36639 Item Value Threshold Converged? Maximum Force 0.006862 0.000450 NO RMS Force 0.001330 0.000300 NO Maximum Displacement 0.309907 0.001800 NO RMS Displacement 0.053260 0.001200 NO Predicted change in Energy=-2.854878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843336 -0.717416 1.520968 2 6 0 1.185317 -1.370697 0.348063 3 6 0 1.031184 1.357699 0.334905 4 6 0 0.716005 0.688305 1.507405 5 1 0 0.441572 -1.286845 2.355358 6 1 0 0.178843 1.190990 2.307616 7 6 0 -0.743094 -0.776266 -0.792972 8 1 0 -0.474482 -1.526434 -1.524042 9 6 0 -0.691897 0.602026 -0.935304 10 1 0 -0.332252 1.152455 -1.794000 11 1 0 0.819402 2.421904 0.253174 12 1 0 1.133045 -2.458146 0.318091 13 6 0 2.165840 0.811056 -0.510973 14 1 0 2.235778 1.327683 -1.475878 15 1 0 3.099186 1.035910 0.024144 16 6 0 2.069993 -0.722366 -0.700674 17 1 0 1.697844 -0.967934 -1.705280 18 1 0 3.075691 -1.161554 -0.653958 19 8 0 -1.780404 -1.092063 0.074417 20 8 0 -1.759675 1.172321 -0.238172 21 6 0 -2.569467 0.086181 0.179715 22 1 0 -3.455849 0.006404 -0.474585 23 1 0 -2.871267 0.226472 1.221294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385436 0.000000 3 C 2.397527 2.732778 0.000000 4 C 1.411542 2.409112 1.386427 0.000000 5 H 1.087138 2.142294 3.379864 2.166923 0.000000 6 H 2.168498 3.378621 2.155427 1.087002 2.492182 7 C 2.806161 2.318205 2.995659 3.092842 3.402368 8 H 3.415149 2.506783 3.747123 3.938528 3.993283 9 C 3.182946 3.010415 2.270128 2.820719 3.959930 10 H 3.983395 3.641118 2.536399 3.494789 4.875055 11 H 3.385736 3.811394 1.088147 2.142230 4.279807 12 H 2.135646 1.089117 3.817241 3.389476 2.449600 13 C 2.866013 2.541538 1.517160 2.488160 3.948435 14 H 3.886182 3.422205 2.175059 3.408590 4.973259 15 H 3.225445 3.091856 2.115834 2.828505 4.229971 16 C 2.537795 1.517509 2.545234 2.949388 3.508521 17 H 3.346882 2.154325 3.164705 3.745461 4.262476 18 H 3.148170 2.149722 3.391828 3.696159 4.001283 19 O 3.019417 2.991324 3.738210 3.384557 3.190268 20 O 3.666244 3.934919 2.855113 3.067621 4.197545 21 C 3.753925 4.031034 3.821718 3.594390 3.960427 22 H 4.794699 4.910558 4.755496 4.668794 4.987080 23 H 3.844347 4.446275 4.158664 3.628178 3.814595 6 7 8 9 10 6 H 0.000000 7 C 3.785989 0.000000 8 H 4.742661 1.081372 0.000000 9 C 3.409046 1.386568 2.219059 0.000000 10 H 4.133516 2.211518 2.696210 1.081515 0.000000 11 H 2.479152 3.710001 4.519071 2.647349 2.669968 12 H 4.264376 2.753739 2.616427 3.777045 4.432208 13 C 3.469431 3.325810 3.668987 2.896621 2.828989 14 H 4.308653 3.710342 3.936218 3.064323 2.593585 15 H 3.710350 4.326057 4.661929 3.934603 3.885099 16 C 4.035739 2.815116 2.792636 3.071987 3.237452 17 H 4.803296 2.612895 2.250283 2.961166 2.936871 18 H 4.764149 3.840689 3.673407 4.169424 4.274156 19 O 3.746753 1.388562 2.109308 2.252626 3.259753 20 O 3.199880 2.266767 3.253991 1.396917 2.111523 21 C 3.647159 2.241780 3.145199 2.243799 3.168221 22 H 4.728094 2.841300 3.512763 2.864692 3.579267 23 H 3.378396 3.097076 4.044024 3.088950 4.049203 11 12 13 14 15 11 H 0.000000 12 H 4.890550 0.000000 13 C 2.234200 3.527278 0.000000 14 H 2.488586 4.332072 1.096739 0.000000 15 H 2.677844 4.020017 1.099110 1.755184 0.000000 16 C 3.515713 2.220065 1.548081 2.197983 2.162436 17 H 4.012257 2.575609 2.193215 2.368936 2.995005 18 H 4.330693 2.529803 2.177030 2.752691 2.299830 19 O 4.374804 3.227034 4.420112 4.938451 5.323644 20 O 2.907665 4.675206 3.951532 4.185653 4.867848 21 C 4.116483 4.494591 4.840003 5.231892 5.749766 22 H 4.964076 5.268804 5.679101 5.928152 6.654104 23 H 4.402070 4.904842 5.358633 5.879568 6.142855 16 17 18 19 20 16 C 0.000000 17 H 1.099105 0.000000 18 H 1.098407 1.743912 0.000000 19 O 3.944997 3.909084 4.910908 0.000000 20 O 4.297686 4.322908 5.385222 2.285953 0.000000 21 C 4.790973 4.782710 5.841204 1.421959 1.417778 22 H 5.578275 5.387440 6.637569 2.077294 2.071778 23 H 5.386122 5.555918 6.388232 2.060060 2.064053 21 22 23 21 C 0.000000 22 H 1.104603 0.000000 23 H 1.093459 1.807256 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 -0.874708 0.840971 1.388626 2 6 0 -1.200213 1.374980 0.152375 3 6 0 -0.998938 -1.339203 0.398905 4 6 0 -0.722950 -0.557137 1.509934 5 1 0 -0.502509 1.493584 2.174395 6 1 0 -0.196177 -0.972319 2.365332 7 6 0 0.764408 0.713813 -0.885505 8 1 0 0.500194 1.387000 -1.689481 9 6 0 0.740269 -0.672481 -0.898831 10 1 0 0.410415 -1.307640 -1.709660 11 1 0 -0.767033 -2.402097 0.422125 12 1 0 -1.165952 2.455667 0.021542 13 6 0 -2.122635 -0.896074 -0.519092 14 1 0 -2.160989 -1.501923 -1.432499 15 1 0 -3.064293 -1.087889 0.014321 16 6 0 -2.048728 0.614453 -0.849850 17 1 0 -1.657353 0.772144 -1.864734 18 1 0 -3.062647 1.036576 -0.866509 19 8 0 1.775469 1.129315 -0.029224 20 8 0 1.801016 -1.154354 -0.128122 21 6 0 2.581977 -0.018457 0.203440 22 1 0 3.481986 0.016892 -0.435998 23 1 0 2.861587 -0.054877 1.259917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9700632 1.0039986 0.9318363 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 650.4252484154 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002582 -0.002539 -0.001840 Ang= 0.47 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) = -500.489336523 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 0.000223928 0.000298409 0.000152545 2 6 0.000378885 0.001380262 0.000622342 3 6 -0.000589902 -0.001327549 0.000516493 4 6 0.000005822 -0.000427095 -0.001060776 5 1 0.000069129 0.000032496 0.000032021 6 1 0.000171950 -0.000001382 0.000084101 7 6 0.000477273 0.001065744 -0.000920486 8 1 0.000726237 0.000131042 0.000168203 9 6 0.000865803 -0.000477654 0.000780484 10 1 -0.000887666 0.000097055 -0.000244140 11 1 0.000557630 0.000151824 0.000402713 12 1 -0.000711746 0.000070695 -0.000252470 13 6 0.000563038 0.000527503 0.001625172 14 1 -0.000866824 -0.000486854 -0.000162671 15 1 0.000500107 0.000960035 -0.000904365 16 6 -0.001387926 -0.000971491 -0.000931019 17 1 0.000516658 -0.001055624 -0.000624579 18 1 0.000095605 0.000420093 0.000888945 19 8 -0.001110950 -0.000242737 -0.000288310 20 8 0.000485937 0.000661283 -0.000255357 21 6 -0.000151689 -0.000706464 0.000319890 22 1 0.000001706 -0.000194573 0.000044943 23 1 0.000066994 0.000094979 0.000006321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625172 RMS 0.000638656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000797274 RMS 0.000278212 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 --- -0.03890 0.00111 0.00270 0.00444 0.00509 Eigenvalues --- 0.01346 0.01451 0.01505 0.01606 0.02305 Eigenvalues --- 0.02377 0.02530 0.02843 0.03221 0.03507 Eigenvalues --- 0.03598 0.04073 0.04364 0.04639 0.05182 Eigenvalues --- 0.05183 0.05468 0.07193 0.07199 0.07504 Eigenvalues --- 0.07547 0.07945 0.08534 0.09165 0.09439 Eigenvalues --- 0.09622 0.10143 0.10667 0.10960 0.11796 Eigenvalues --- 0.11858 0.12600 0.14482 0.18303 0.18957 Eigenvalues --- 0.23058 0.25466 0.25615 0.25747 0.28545 Eigenvalues --- 0.29109 0.29878 0.30400 0.31495 0.31894 Eigenvalues --- 0.31933 0.32752 0.33964 0.35269 0.35269 Eigenvalues --- 0.35970 0.36064 0.37319 0.38792 0.39094 Eigenvalues --- 0.41409 0.41510 0.43822 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56257 -0.56044 0.17478 -0.17403 -0.15846 D63 R13 D3 D56 D33 1 0.15410 0.12331 0.12047 -0.11521 -0.11433 RFO step: Lambda0=2.562301213D-07 Lambda=-1.38613713D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06267796 RMS(Int)= 0.00216353 Iteration 2 RMS(Cart)= 0.00276135 RMS(Int)= 0.00049618 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00049617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61810 -0.00029 0.00000 -0.00513 -0.00503 2.61306 R2 2.66743 -0.00070 0.00000 -0.00397 -0.00383 2.66359 R3 2.05439 -0.00002 0.00000 -0.00009 -0.00009 2.05430 R4 4.38077 -0.00023 0.00000 -0.01602 -0.01603 4.36475 R5 2.05813 -0.00003 0.00000 0.00014 0.00014 2.05827 R6 2.86768 -0.00062 0.00000 -0.00483 -0.00476 2.86292 R7 2.61997 -0.00080 0.00000 -0.00800 -0.00797 2.61200 R8 4.28992 -0.00007 0.00000 0.02965 0.02957 4.31949 R9 2.05630 0.00001 0.00000 0.00097 0.00097 2.05727 R10 2.86702 -0.00032 0.00000 -0.00230 -0.00236 2.86466 R11 2.05414 -0.00002 0.00000 -0.00003 -0.00003 2.05411 R12 2.04350 -0.00003 0.00000 -0.00068 -0.00068 2.04281 R13 2.62023 -0.00059 0.00000 -0.00526 -0.00597 2.61426 R14 2.62400 0.00067 0.00000 0.00910 0.00881 2.63281 R15 2.04377 -0.00005 0.00000 -0.00015 -0.00015 2.04362 R16 2.63979 0.00001 0.00000 -0.00625 -0.00634 2.63346 R17 2.07254 -0.00014 0.00000 0.00094 0.00094 2.07348 R18 2.07702 0.00018 0.00000 0.00034 0.00034 2.07736 R19 2.92545 0.00058 0.00000 0.01343 0.01343 2.93887 R20 2.07701 0.00063 0.00000 0.00244 0.00244 2.07945 R21 2.07569 -0.00004 0.00000 0.00050 0.00050 2.07619 R22 2.68711 -0.00049 0.00000 -0.00688 -0.00650 2.68061 R23 2.67921 0.00059 0.00000 0.01104 0.01159 2.69081 R24 2.08740 -0.00001 0.00000 -0.00047 -0.00047 2.08693 R25 2.06634 0.00000 0.00000 0.00035 0.00035 2.06669 A1 2.07570 -0.00020 0.00000 -0.00402 -0.00456 2.07114 A2 2.08749 0.00015 0.00000 0.00329 0.00358 2.09107 A3 2.08940 0.00004 0.00000 0.00246 0.00265 2.09205 A4 1.66138 0.00037 0.00000 0.02875 0.02863 1.69001 A5 2.07403 -0.00009 0.00000 -0.00232 -0.00204 2.07199 A6 2.12648 0.00042 0.00000 0.00437 0.00386 2.13034 A7 1.77476 -0.00012 0.00000 -0.02465 -0.02410 1.75066 A8 1.60605 -0.00040 0.00000 -0.00485 -0.00552 1.60053 A9 2.02144 -0.00028 0.00000 -0.00219 -0.00194 2.01950 A10 1.71118 0.00034 0.00000 -0.00253 -0.00245 1.70873 A11 2.08458 -0.00006 0.00000 -0.00707 -0.00708 2.07749 A12 2.05733 0.00019 0.00000 0.02303 0.02267 2.08000 A13 1.70702 0.00003 0.00000 0.01864 0.01909 1.72611 A14 1.70698 -0.00026 0.00000 -0.02492 -0.02553 1.68145 A15 2.04436 -0.00017 0.00000 -0.01207 -0.01158 2.03278 A16 2.05833 0.00019 0.00000 0.00565 0.00507 2.06340 A17 2.09214 -0.00012 0.00000 -0.00081 -0.00055 2.09159 A18 2.10788 -0.00006 0.00000 -0.00422 -0.00396 2.10392 A19 1.51902 -0.00013 0.00000 0.00509 0.00574 1.52476 A20 1.84907 0.00005 0.00000 0.01281 0.01118 1.86025 A21 1.82931 -0.00002 0.00000 -0.01407 -0.01305 1.81626 A22 2.22813 0.00017 0.00000 -0.00311 -0.00301 2.22512 A23 2.03768 -0.00008 0.00000 -0.00527 -0.00512 2.03256 A24 1.89418 -0.00003 0.00000 0.00485 0.00464 1.89882 A25 1.87704 -0.00017 0.00000 -0.00277 -0.00461 1.87243 A26 1.59323 0.00019 0.00000 -0.01903 -0.01828 1.57496 A27 1.73661 0.00010 0.00000 0.02062 0.02169 1.75829 A28 2.21390 0.00006 0.00000 0.00288 0.00295 2.21685 A29 1.90325 0.00013 0.00000 0.00199 0.00177 1.90503 A30 2.02934 -0.00027 0.00000 -0.00253 -0.00233 2.02701 A31 1.94818 0.00001 0.00000 -0.01276 -0.01209 1.93609 A32 1.86495 0.00014 0.00000 0.01109 0.01155 1.87650 A33 1.95942 -0.00021 0.00000 0.00764 0.00532 1.96474 A34 1.85232 -0.00016 0.00000 -0.00869 -0.00891 1.84341 A35 1.94200 -0.00009 0.00000 -0.01125 -0.01069 1.93131 A36 1.89112 0.00034 0.00000 0.01505 0.01562 1.90674 A37 1.95476 -0.00034 0.00000 0.00477 0.00299 1.95774 A38 1.91646 -0.00014 0.00000 -0.00203 -0.00149 1.91497 A39 1.91087 0.00011 0.00000 -0.00730 -0.00685 1.90402 A40 1.93294 0.00068 0.00000 0.01239 0.01263 1.94557 A41 1.91150 -0.00023 0.00000 -0.00928 -0.00847 1.90303 A42 1.83336 -0.00007 0.00000 0.00090 0.00065 1.83400 A43 1.84663 0.00009 0.00000 0.00569 0.00454 1.85117 A44 1.84515 -0.00002 0.00000 0.00198 0.00132 1.84648 A45 1.87131 -0.00014 0.00000 0.00186 0.00170 1.87300 A46 1.91939 -0.00014 0.00000 -0.00369 -0.00353 1.91586 A47 1.90711 0.00011 0.00000 0.00805 0.00798 1.91509 A48 1.91673 0.00016 0.00000 0.00180 0.00202 1.91874 A49 1.91784 -0.00003 0.00000 -0.00784 -0.00798 1.90986 A50 1.93053 0.00003 0.00000 -0.00013 -0.00013 1.93040 D1 -1.12111 0.00015 0.00000 -0.00620 -0.00553 -1.12664 D2 -2.97797 0.00009 0.00000 0.00597 0.00603 -2.97194 D3 0.54790 -0.00002 0.00000 0.00690 0.00683 0.55473 D4 1.75662 0.00015 0.00000 0.00147 0.00202 1.75863 D5 -0.10024 0.00009 0.00000 0.01364 0.01357 -0.08667 D6 -2.85756 -0.00002 0.00000 0.01457 0.01438 -2.84318 D7 -0.07611 0.00005 0.00000 0.02716 0.02734 -0.04877 D8 2.82981 0.00010 0.00000 0.02947 0.02941 2.85922 D9 -2.95354 0.00003 0.00000 0.01936 0.01965 -2.93389 D10 -0.04762 0.00008 0.00000 0.02167 0.02172 -0.02590 D11 -2.89905 -0.00011 0.00000 -0.07977 -0.07986 -2.97891 D12 1.14268 -0.00025 0.00000 -0.08021 -0.08048 1.06220 D13 -0.85869 -0.00023 0.00000 -0.08493 -0.08462 -0.94331 D14 -0.78925 -0.00012 0.00000 -0.07937 -0.07946 -0.86871 D15 -3.03070 -0.00026 0.00000 -0.07980 -0.08009 -3.11079 D16 1.25111 -0.00024 0.00000 -0.08453 -0.08423 1.16689 D17 1.25093 -0.00052 0.00000 -0.08640 -0.08597 1.16495 D18 -0.99053 -0.00067 0.00000 -0.08683 -0.08660 -1.07712 D19 -2.99190 -0.00065 0.00000 -0.09156 -0.09074 -3.08264 D20 -0.29727 0.00008 0.00000 -0.07957 -0.07979 -0.37706 D21 -2.45237 -0.00046 0.00000 -0.09735 -0.09710 -2.54947 D22 1.82652 -0.00036 0.00000 -0.09321 -0.09324 1.73327 D23 1.40232 0.00032 0.00000 -0.04811 -0.04889 1.35343 D24 -0.75278 -0.00022 0.00000 -0.06590 -0.06620 -0.81898 D25 -2.75707 -0.00012 0.00000 -0.06176 -0.06234 -2.81941 D26 -3.06541 -0.00006 0.00000 -0.07858 -0.07894 3.13884 D27 1.06268 -0.00060 0.00000 -0.09636 -0.09625 0.96642 D28 -0.94162 -0.00050 0.00000 -0.09222 -0.09239 -1.03401 D29 1.19236 -0.00011 0.00000 -0.01330 -0.01408 1.17829 D30 -1.71133 -0.00015 0.00000 -0.01613 -0.01665 -1.72798 D31 3.00267 0.00011 0.00000 0.00519 0.00495 3.00762 D32 0.09898 0.00007 0.00000 0.00235 0.00237 0.10135 D33 -0.61036 -0.00005 0.00000 0.01091 0.01119 -0.59917 D34 2.76912 -0.00009 0.00000 0.00808 0.00862 2.77774 D35 -0.85809 -0.00002 0.00000 -0.07437 -0.07423 -0.93232 D36 -3.11845 -0.00012 0.00000 -0.06855 -0.06855 3.09618 D37 1.12418 0.00010 0.00000 -0.06445 -0.06467 1.05951 D38 -2.97616 -0.00005 0.00000 -0.07104 -0.07105 -3.04722 D39 1.04666 -0.00015 0.00000 -0.06522 -0.06538 0.98128 D40 -0.99389 0.00008 0.00000 -0.06112 -0.06149 -1.05538 D41 1.23168 0.00019 0.00000 -0.05708 -0.05731 1.17437 D42 -1.02868 0.00009 0.00000 -0.05126 -0.05163 -1.08031 D43 -3.06923 0.00031 0.00000 -0.04716 -0.04775 -3.11698 D44 3.00128 -0.00029 0.00000 -0.10694 -0.10747 2.89381 D45 -1.26402 -0.00039 0.00000 -0.11757 -0.11783 -1.38184 D46 0.80693 -0.00001 0.00000 -0.08784 -0.08796 0.71897 D47 1.19609 -0.00058 0.00000 -0.09579 -0.09539 1.10070 D48 -3.06921 -0.00068 0.00000 -0.10642 -0.10574 3.10823 D49 -0.99826 -0.00030 0.00000 -0.07669 -0.07588 -1.07414 D50 -0.60087 -0.00042 0.00000 -0.10028 -0.10047 -0.70134 D51 1.41702 -0.00052 0.00000 -0.11091 -0.11083 1.30619 D52 -2.79522 -0.00014 0.00000 -0.08118 -0.08096 -2.87618 D53 -0.16552 0.00020 0.00000 0.08840 0.08837 -0.07715 D54 1.67488 0.00035 0.00000 0.06168 0.06118 1.73607 D55 -2.03295 0.00010 0.00000 0.06520 0.06488 -1.96807 D56 -1.88943 0.00025 0.00000 0.07235 0.07276 -1.81667 D57 -0.04903 0.00040 0.00000 0.04562 0.04557 -0.00345 D58 2.52633 0.00016 0.00000 0.04915 0.04927 2.57559 D59 1.79092 0.00019 0.00000 0.08058 0.08086 1.87179 D60 -2.65186 0.00034 0.00000 0.05386 0.05367 -2.59819 D61 -0.07651 0.00009 0.00000 0.05738 0.05737 -0.01914 D62 2.22762 -0.00001 0.00000 -0.05324 -0.05465 2.17297 D63 -2.41136 -0.00019 0.00000 -0.05631 -0.05632 -2.46768 D64 0.25804 -0.00005 0.00000 -0.06321 -0.06311 0.19493 D65 -2.09952 0.00010 0.00000 -0.03254 -0.03131 -2.13083 D66 -0.13767 0.00000 0.00000 -0.02584 -0.02610 -0.16377 D67 2.50468 -0.00011 0.00000 -0.02095 -0.02111 2.48358 D68 -0.33866 0.00000 0.00000 0.11230 0.11220 -0.22646 D69 1.80714 0.00008 0.00000 0.12209 0.12175 1.92889 D70 -2.46208 0.00024 0.00000 0.12482 0.12472 -2.33737 D71 -2.53637 0.00022 0.00000 0.13221 0.13245 -2.40392 D72 -0.39057 0.00030 0.00000 0.14199 0.14200 -0.24857 D73 1.62339 0.00047 0.00000 0.14472 0.14497 1.76836 D74 1.71681 0.00026 0.00000 0.14006 0.14004 1.85685 D75 -2.42057 0.00034 0.00000 0.14984 0.14959 -2.27099 D76 -0.40662 0.00051 0.00000 0.15257 0.15256 -0.25406 D77 -0.34264 0.00012 0.00000 0.04827 0.04787 -0.29477 D78 1.74062 0.00016 0.00000 0.04948 0.04932 1.78994 D79 -2.42042 0.00017 0.00000 0.05215 0.05204 -2.36839 D80 0.29554 -0.00004 0.00000 -0.01321 -0.01294 0.28260 D81 -1.78943 0.00012 0.00000 -0.01089 -0.01083 -1.80026 D82 2.36639 -0.00001 0.00000 -0.00680 -0.00681 2.35959 Item Value Threshold Converged? Maximum Force 0.000797 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.256418 0.001800 NO RMS Displacement 0.062805 0.001200 NO Predicted change in Energy=-1.027593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819440 -0.700727 1.536512 2 6 0 1.148940 -1.361147 0.367179 3 6 0 1.066218 1.364718 0.347823 4 6 0 0.746553 0.706810 1.520629 5 1 0 0.393945 -1.255461 2.368970 6 1 0 0.243799 1.231508 2.329006 7 6 0 -0.721023 -0.737679 -0.836712 8 1 0 -0.405733 -1.440620 -1.595032 9 6 0 -0.701690 0.643706 -0.908924 10 1 0 -0.363176 1.247560 -1.739748 11 1 0 0.894449 2.437613 0.280219 12 1 0 1.050254 -2.445313 0.332838 13 6 0 2.150226 0.796306 -0.546509 14 1 0 2.124581 1.263573 -1.538949 15 1 0 3.119618 1.078313 -0.111547 16 6 0 2.073457 -0.752295 -0.667114 17 1 0 1.758928 -1.062745 -1.674865 18 1 0 3.080832 -1.171989 -0.540101 19 8 0 -1.788301 -1.130179 -0.031766 20 8 0 -1.769073 1.154922 -0.173142 21 6 0 -2.574693 0.032693 0.171977 22 1 0 -3.468514 -0.002602 -0.475664 23 1 0 -2.864388 0.102719 1.224229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382774 0.000000 3 C 2.395819 2.727188 0.000000 4 C 1.409513 2.401835 1.382210 0.000000 5 H 1.087089 2.142045 3.376733 2.166685 0.000000 6 H 2.166320 3.374893 2.149233 1.086987 2.491818 7 C 2.829590 2.309724 3.002903 3.130077 3.433315 8 H 3.443118 2.504716 3.716349 3.955574 4.048097 9 C 3.178285 3.012094 2.285776 2.829155 3.943582 10 H 3.991026 3.678450 2.532755 3.486254 4.870310 11 H 3.381284 3.808268 1.088659 2.134519 4.272258 12 H 2.132061 1.089190 3.810094 3.382154 2.447923 13 C 2.889823 2.547940 1.515913 2.500273 3.974203 14 H 3.875607 3.387381 2.165703 3.401465 4.961095 15 H 3.342440 3.172336 2.123558 2.904041 4.362197 16 C 2.535978 1.514989 2.554676 2.945485 3.505958 17 H 3.365507 2.151993 3.234763 3.790437 4.272344 18 H 3.106172 2.142695 3.358862 3.636668 3.960937 19 O 3.073148 2.973195 3.810102 3.494273 3.246756 20 O 3.614796 3.890675 2.890380 3.065622 4.117151 21 C 3.730951 3.980746 3.880908 3.647461 3.911385 22 H 4.787775 4.886401 4.807442 4.717547 4.957841 23 H 3.783337 4.357091 4.220237 3.673102 3.711040 6 7 8 9 10 6 H 0.000000 7 C 3.851019 0.000000 8 H 4.791684 1.081010 0.000000 9 C 3.423982 1.383406 2.214215 0.000000 10 H 4.113810 2.210137 2.692409 1.081435 0.000000 11 H 2.464865 3.733599 4.499748 2.679519 2.660472 12 H 4.260759 2.724203 2.616484 3.762089 4.464382 13 C 3.477419 3.268240 3.554738 2.878898 2.818624 14 H 4.301098 3.549029 3.703821 2.961246 2.495899 15 H 3.774930 4.309781 4.579722 3.927734 3.848317 16 C 4.032350 2.799659 2.735179 3.115884 3.329736 17 H 4.856974 2.637864 2.198845 3.090839 3.137682 18 H 4.696522 3.838059 3.652558 4.211918 4.376593 19 O 3.908994 1.393225 2.109898 2.257608 3.256045 20 O 3.212205 2.262891 3.258421 1.393565 2.106984 21 C 3.746175 2.246557 3.161860 2.247180 3.165659 22 H 4.813572 2.866951 3.563918 2.874151 3.578259 23 H 3.486478 3.089946 4.046618 3.085494 4.043746 11 12 13 14 15 11 H 0.000000 12 H 4.885694 0.000000 13 C 2.225836 3.534300 0.000000 14 H 2.490175 4.291107 1.097239 0.000000 15 H 2.636770 4.110436 1.099292 1.749828 0.000000 16 C 3.530299 2.216564 1.555186 2.196914 2.180420 17 H 4.101486 2.538618 2.209609 2.358799 2.979861 18 H 4.299119 2.550808 2.177212 2.800727 2.291074 19 O 4.474776 3.149588 4.414555 4.828280 5.382515 20 O 2.990849 4.600686 3.953341 4.127683 4.889679 21 C 4.222593 4.393931 4.839853 5.150291 5.796454 22 H 5.055834 5.199979 5.675695 5.832366 6.686139 23 H 4.524571 4.755152 5.363108 5.820013 6.208415 16 17 18 19 20 16 C 0.000000 17 H 1.100395 0.000000 18 H 1.098672 1.745581 0.000000 19 O 3.931874 3.909879 4.895774 0.000000 20 O 4.318161 4.429448 5.391730 2.289551 0.000000 21 C 4.788065 4.836433 5.826085 1.418519 1.423913 22 H 5.595725 5.467005 6.653236 2.071616 2.078337 23 H 5.356355 5.580153 6.331144 2.062892 2.063854 21 22 23 21 C 0.000000 22 H 1.104356 0.000000 23 H 1.093646 1.807124 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 -0.852947 0.737123 1.454717 2 6 0 -1.148478 1.366444 0.259443 3 6 0 -1.057131 -1.358707 0.312022 4 6 0 -0.775441 -0.670083 1.476904 5 1 0 -0.454760 1.314373 2.285375 6 1 0 -0.296099 -1.172232 2.313336 7 6 0 0.759275 0.719644 -0.870582 8 1 0 0.465250 1.401947 -1.655818 9 6 0 0.746251 -0.663190 -0.908159 10 1 0 0.435100 -1.289178 -1.733280 11 1 0 -0.880197 -2.432322 0.277025 12 1 0 -1.051998 2.449752 0.200538 13 6 0 -2.114952 -0.817210 -0.629142 14 1 0 -2.057577 -1.309392 -1.608120 15 1 0 -3.096357 -1.091719 -0.216915 16 6 0 -2.039116 0.728111 -0.786735 17 1 0 -1.694828 1.014082 -1.791999 18 1 0 -3.051143 1.147122 -0.701237 19 8 0 1.800263 1.136414 -0.043708 20 8 0 1.792136 -1.151593 -0.127383 21 6 0 2.583495 -0.017971 0.213468 22 1 0 3.496601 0.004232 -0.407294 23 1 0 2.841073 -0.060209 1.275509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559531 1.0006922 0.9302941 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 649.6094441730 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 -0.030303 0.002377 0.006407 Ang= -3.56 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) = -500.490110428 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026501 -0.000471714 0.000043753 2 6 -0.000302828 -0.001736620 -0.001234632 3 6 0.000736412 0.001179058 -0.000835905 4 6 -0.000118893 0.000481323 0.001247405 5 1 0.000001565 -0.000020803 -0.000001091 6 1 -0.000073558 0.000070245 -0.000023370 7 6 -0.002513263 -0.000718303 0.000656764 8 1 -0.000198320 -0.000037484 -0.000034053 9 6 0.001030181 0.000788008 0.000411543 10 1 0.000349139 -0.000013116 -0.000015598 11 1 0.000059724 -0.000005788 -0.000168015 12 1 -0.000067010 -0.000055531 -0.000089370 13 6 -0.000827458 -0.000299363 -0.001319718 14 1 -0.000476380 0.000255026 -0.000002823 15 1 -0.000113564 -0.000353460 -0.000117517 16 6 0.001105323 0.000349596 0.001018864 17 1 0.000952113 0.000678214 0.000435631 18 1 -0.000144663 -0.000158610 0.000474337 19 8 0.002194138 -0.000637919 -0.000185682 20 8 -0.001912377 -0.001608500 0.000211798 21 6 0.000415138 0.002196173 -0.000545119 22 1 -0.000061293 0.000408841 0.000062231 23 1 -0.000007626 -0.000289273 0.000010566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513263 RMS 0.000788446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001641696 RMS 0.000359843 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 0.00120 0.00274 0.00452 0.00511 Eigenvalues --- 0.01346 0.01451 0.01505 0.01609 0.02306 Eigenvalues --- 0.02382 0.02537 0.02845 0.03222 0.03511 Eigenvalues --- 0.03618 0.04080 0.04365 0.04645 0.05186 Eigenvalues --- 0.05186 0.05472 0.07202 0.07223 0.07508 Eigenvalues --- 0.07550 0.07946 0.08543 0.09210 0.09459 Eigenvalues --- 0.09648 0.10156 0.10676 0.10967 0.11807 Eigenvalues --- 0.11869 0.12631 0.14531 0.18470 0.18988 Eigenvalues --- 0.23136 0.25517 0.25764 0.25811 0.28633 Eigenvalues --- 0.29229 0.29885 0.30411 0.31508 0.31906 Eigenvalues --- 0.31977 0.32752 0.33970 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37377 0.38792 0.39104 Eigenvalues --- 0.41488 0.41587 0.43854 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56205 -0.56138 0.17520 -0.17381 -0.15774 D63 R13 D3 D33 D20 1 0.15426 0.12362 0.11989 -0.11521 -0.11487 RFO step: Lambda0=1.519231493D-07 Lambda=-6.06849076D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03605462 RMS(Int)= 0.00094871 Iteration 2 RMS(Cart)= 0.00116375 RMS(Int)= 0.00028070 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00028070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00056 0.00000 -0.00006 -0.00010 2.61296 R2 2.66359 0.00104 0.00000 0.00406 0.00402 2.66761 R3 2.05430 0.00001 0.00000 0.00000 0.00000 2.05430 R4 4.36475 0.00052 0.00000 0.01504 0.01503 4.37977 R5 2.05827 0.00007 0.00000 -0.00022 -0.00022 2.05805 R6 2.86292 0.00045 0.00000 -0.00222 -0.00222 2.86069 R7 2.61200 0.00107 0.00000 0.00167 0.00168 2.61367 R8 4.31949 -0.00010 0.00000 0.00192 0.00190 4.32139 R9 2.05727 -0.00001 0.00000 0.00029 0.00029 2.05756 R10 2.86466 -0.00003 0.00000 -0.00252 -0.00246 2.86221 R11 2.05411 0.00005 0.00000 0.00020 0.00020 2.05431 R12 2.04281 -0.00001 0.00000 0.00020 0.00020 2.04301 R13 2.61426 0.00063 0.00000 -0.00114 -0.00135 2.61291 R14 2.63281 -0.00146 0.00000 -0.00761 -0.00767 2.62514 R15 2.04362 0.00011 0.00000 0.00011 0.00011 2.04372 R16 2.63346 0.00045 0.00000 0.00458 0.00454 2.63799 R17 2.07348 0.00012 0.00000 0.00083 0.00083 2.07431 R18 2.07736 -0.00024 0.00000 -0.00082 -0.00082 2.07654 R19 2.93887 -0.00009 0.00000 0.00449 0.00459 2.94346 R20 2.07945 -0.00086 0.00000 -0.00280 -0.00280 2.07664 R21 2.07619 -0.00002 0.00000 -0.00012 -0.00012 2.07606 R22 2.68061 0.00128 0.00000 0.01106 0.01118 2.69179 R23 2.69081 -0.00164 0.00000 -0.01308 -0.01295 2.67785 R24 2.08693 0.00000 0.00000 0.00010 0.00010 2.08703 R25 2.06669 -0.00001 0.00000 0.00016 0.00016 2.06685 A1 2.07114 0.00025 0.00000 0.00145 0.00109 2.07223 A2 2.09107 -0.00013 0.00000 0.00210 0.00227 2.09334 A3 2.09205 -0.00010 0.00000 -0.00300 -0.00280 2.08925 A4 1.69001 -0.00042 0.00000 -0.00236 -0.00200 1.68801 A5 2.07199 0.00019 0.00000 0.00418 0.00415 2.07614 A6 2.13034 -0.00061 0.00000 -0.01199 -0.01248 2.11786 A7 1.75066 0.00004 0.00000 -0.00702 -0.00702 1.74365 A8 1.60053 0.00056 0.00000 0.02227 0.02193 1.62246 A9 2.01950 0.00035 0.00000 0.00281 0.00325 2.02275 A10 1.70873 -0.00033 0.00000 0.00083 0.00116 1.70990 A11 2.07749 0.00011 0.00000 0.00090 0.00090 2.07839 A12 2.08000 -0.00020 0.00000 0.01100 0.01049 2.09050 A13 1.72611 0.00006 0.00000 0.00324 0.00320 1.72931 A14 1.68145 0.00026 0.00000 -0.01665 -0.01692 1.66453 A15 2.03278 0.00010 0.00000 -0.00625 -0.00584 2.02694 A16 2.06340 -0.00024 0.00000 0.00234 0.00202 2.06542 A17 2.09159 0.00017 0.00000 -0.00049 -0.00032 2.09127 A18 2.10392 0.00004 0.00000 -0.00355 -0.00341 2.10051 A19 1.52476 0.00004 0.00000 0.00396 0.00407 1.52883 A20 1.86025 -0.00013 0.00000 0.00037 0.00014 1.86039 A21 1.81626 -0.00006 0.00000 -0.01577 -0.01563 1.80063 A22 2.22512 -0.00019 0.00000 -0.00178 -0.00200 2.22312 A23 2.03256 0.00001 0.00000 0.00203 0.00208 2.03464 A24 1.89882 0.00024 0.00000 0.00478 0.00490 1.90372 A25 1.87243 0.00039 0.00000 0.00300 0.00278 1.87521 A26 1.57496 -0.00026 0.00000 -0.01295 -0.01287 1.56209 A27 1.75829 0.00022 0.00000 0.01728 0.01746 1.77575 A28 2.21685 -0.00012 0.00000 0.00151 0.00133 2.21818 A29 1.90503 -0.00033 0.00000 -0.00462 -0.00456 1.90047 A30 2.02701 0.00030 0.00000 0.00056 0.00067 2.02768 A31 1.93609 -0.00009 0.00000 -0.00777 -0.00715 1.92893 A32 1.87650 -0.00024 0.00000 0.00191 0.00228 1.87878 A33 1.96474 0.00032 0.00000 0.00571 0.00409 1.96882 A34 1.84341 0.00017 0.00000 -0.00175 -0.00200 1.84141 A35 1.93131 0.00010 0.00000 0.00220 0.00266 1.93397 A36 1.90674 -0.00028 0.00000 -0.00071 -0.00020 1.90654 A37 1.95774 0.00043 0.00000 0.00992 0.00827 1.96601 A38 1.91497 0.00026 0.00000 0.00479 0.00524 1.92021 A39 1.90402 -0.00025 0.00000 -0.01036 -0.00977 1.89425 A40 1.94557 -0.00085 0.00000 -0.00752 -0.00703 1.93854 A41 1.90303 0.00035 0.00000 0.00180 0.00229 1.90533 A42 1.83400 0.00004 0.00000 0.00050 0.00025 1.83425 A43 1.85117 -0.00024 0.00000 -0.00412 -0.00430 1.84687 A44 1.84648 0.00009 0.00000 0.00392 0.00377 1.85024 A45 1.87300 0.00024 0.00000 0.00021 0.00027 1.87327 A46 1.91586 0.00028 0.00000 0.00188 0.00187 1.91773 A47 1.91509 -0.00026 0.00000 -0.00765 -0.00767 1.90742 A48 1.91874 -0.00032 0.00000 -0.00068 -0.00070 1.91805 A49 1.90986 0.00012 0.00000 0.00728 0.00727 1.91714 A50 1.93040 -0.00005 0.00000 -0.00101 -0.00102 1.92938 D1 -1.12664 -0.00019 0.00000 -0.01125 -0.01117 -1.13781 D2 -2.97194 -0.00004 0.00000 -0.00275 -0.00286 -2.97480 D3 0.55473 0.00009 0.00000 0.01158 0.01126 0.56599 D4 1.75863 -0.00012 0.00000 -0.00928 -0.00913 1.74951 D5 -0.08667 0.00003 0.00000 -0.00079 -0.00082 -0.08749 D6 -2.84318 0.00016 0.00000 0.01354 0.01330 -2.82988 D7 -0.04877 0.00015 0.00000 0.02541 0.02539 -0.02338 D8 2.85922 0.00001 0.00000 0.01690 0.01698 2.87620 D9 -2.93389 0.00008 0.00000 0.02268 0.02259 -2.91130 D10 -0.02590 -0.00005 0.00000 0.01417 0.01418 -0.01172 D11 -2.97891 -0.00009 0.00000 -0.01944 -0.01950 -2.99840 D12 1.06220 0.00012 0.00000 -0.01898 -0.01881 1.04339 D13 -0.94331 -0.00007 0.00000 -0.01749 -0.01747 -0.96078 D14 -0.86871 0.00000 0.00000 -0.01748 -0.01745 -0.88615 D15 -3.11079 0.00021 0.00000 -0.01703 -0.01676 -3.12755 D16 1.16689 0.00002 0.00000 -0.01553 -0.01542 1.15147 D17 1.16495 0.00049 0.00000 -0.01061 -0.01024 1.15472 D18 -1.07712 0.00070 0.00000 -0.01016 -0.00955 -1.08668 D19 -3.08264 0.00051 0.00000 -0.00866 -0.00821 -3.09085 D20 -0.37706 -0.00059 0.00000 -0.07932 -0.07924 -0.45631 D21 -2.54947 0.00001 0.00000 -0.08022 -0.08000 -2.62947 D22 1.73327 -0.00004 0.00000 -0.07770 -0.07772 1.65555 D23 1.35343 -0.00081 0.00000 -0.06946 -0.06953 1.28391 D24 -0.81898 -0.00021 0.00000 -0.07035 -0.07028 -0.88926 D25 -2.81941 -0.00026 0.00000 -0.06783 -0.06800 -2.88742 D26 3.13884 -0.00044 0.00000 -0.06580 -0.06585 3.07298 D27 0.96642 0.00016 0.00000 -0.06670 -0.06661 0.89982 D28 -1.03401 0.00011 0.00000 -0.06418 -0.06433 -1.09834 D29 1.17829 -0.00004 0.00000 -0.01291 -0.01291 1.16538 D30 -1.72798 0.00008 0.00000 -0.00477 -0.00489 -1.73287 D31 3.00762 -0.00014 0.00000 -0.00832 -0.00816 2.99946 D32 0.10135 -0.00002 0.00000 -0.00018 -0.00014 0.10121 D33 -0.59917 -0.00009 0.00000 0.00330 0.00362 -0.59555 D34 2.77774 0.00003 0.00000 0.01144 0.01164 2.78938 D35 -0.93232 -0.00009 0.00000 -0.01599 -0.01613 -0.94845 D36 3.09618 0.00004 0.00000 -0.01316 -0.01310 3.08308 D37 1.05951 -0.00023 0.00000 -0.01268 -0.01263 1.04688 D38 -3.04722 -0.00013 0.00000 -0.01798 -0.01821 -3.06543 D39 0.98128 0.00000 0.00000 -0.01515 -0.01518 0.96610 D40 -1.05538 -0.00027 0.00000 -0.01467 -0.01472 -1.07010 D41 1.17437 -0.00031 0.00000 -0.00826 -0.00888 1.16550 D42 -1.08031 -0.00018 0.00000 -0.00542 -0.00584 -1.08615 D43 -3.11698 -0.00045 0.00000 -0.00495 -0.00538 -3.12236 D44 2.89381 0.00002 0.00000 -0.07274 -0.07284 2.82097 D45 -1.38184 0.00004 0.00000 -0.07783 -0.07769 -1.45953 D46 0.71897 -0.00028 0.00000 -0.07396 -0.07390 0.64507 D47 1.10070 0.00030 0.00000 -0.06639 -0.06644 1.03427 D48 3.10823 0.00032 0.00000 -0.07149 -0.07129 3.03695 D49 -1.07414 0.00000 0.00000 -0.06761 -0.06750 -1.14164 D50 -0.70134 0.00007 0.00000 -0.05969 -0.05980 -0.76114 D51 1.30619 0.00009 0.00000 -0.06479 -0.06465 1.24154 D52 -2.87618 -0.00022 0.00000 -0.06091 -0.06086 -2.93704 D53 -0.07715 -0.00006 0.00000 0.02152 0.02155 -0.05560 D54 1.73607 -0.00014 0.00000 0.00735 0.00721 1.74327 D55 -1.96807 -0.00035 0.00000 0.00233 0.00222 -1.96585 D56 -1.81667 0.00008 0.00000 0.01671 0.01688 -1.79979 D57 -0.00345 0.00000 0.00000 0.00254 0.00254 -0.00092 D58 2.57559 -0.00021 0.00000 -0.00248 -0.00245 2.57314 D59 1.87179 -0.00008 0.00000 0.00573 0.00586 1.87765 D60 -2.59819 -0.00016 0.00000 -0.00844 -0.00848 -2.60667 D61 -0.01914 -0.00036 0.00000 -0.01346 -0.01346 -0.03260 D62 2.17297 0.00008 0.00000 0.00373 0.00359 2.17656 D63 -2.46768 0.00009 0.00000 0.00072 0.00077 -2.46691 D64 0.19493 0.00015 0.00000 0.00886 0.00888 0.20381 D65 -2.13083 -0.00021 0.00000 0.00075 0.00086 -2.12997 D66 -0.16377 0.00021 0.00000 0.01035 0.01033 -0.15344 D67 2.48358 -0.00009 0.00000 0.00652 0.00644 2.49001 D68 -0.22646 0.00057 0.00000 0.10225 0.10248 -0.12398 D69 1.92889 0.00059 0.00000 0.11025 0.11019 2.03908 D70 -2.33737 0.00037 0.00000 0.10765 0.10786 -2.22950 D71 -2.40392 0.00038 0.00000 0.10652 0.10679 -2.29713 D72 -0.24857 0.00040 0.00000 0.11451 0.11451 -0.13407 D73 1.76836 0.00018 0.00000 0.11191 0.11218 1.88053 D74 1.85685 0.00028 0.00000 0.10780 0.10782 1.96467 D75 -2.27099 0.00030 0.00000 0.11579 0.11553 -2.15545 D76 -0.25406 0.00008 0.00000 0.11319 0.11320 -0.14085 D77 -0.29477 -0.00012 0.00000 -0.00240 -0.00240 -0.29716 D78 1.78994 -0.00021 0.00000 -0.00204 -0.00203 1.78791 D79 -2.36839 -0.00026 0.00000 -0.00702 -0.00702 -2.37540 D80 0.28260 -0.00012 0.00000 -0.00486 -0.00486 0.27774 D81 -1.80026 -0.00042 0.00000 -0.00687 -0.00688 -1.80713 D82 2.35959 -0.00023 0.00000 -0.00987 -0.00986 2.34973 Item Value Threshold Converged? Maximum Force 0.001642 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.192913 0.001800 NO RMS Displacement 0.035994 0.001200 NO Predicted change in Energy=-3.661704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808209 -0.709484 1.532355 2 6 0 1.137962 -1.369460 0.362908 3 6 0 1.077756 1.362846 0.352483 4 6 0 0.762310 0.701392 1.525482 5 1 0 0.364386 -1.258882 2.358757 6 1 0 0.274317 1.230383 2.340224 7 6 0 -0.726571 -0.719027 -0.850384 8 1 0 -0.407701 -1.405877 -1.621984 9 6 0 -0.705798 0.662765 -0.895790 10 1 0 -0.365187 1.283455 -1.713319 11 1 0 0.918349 2.438225 0.291981 12 1 0 1.022765 -2.451478 0.317685 13 6 0 2.131658 0.791488 -0.573204 14 1 0 2.038802 1.226249 -1.576828 15 1 0 3.113214 1.117091 -0.201696 16 6 0 2.098117 -0.764379 -0.638896 17 1 0 1.852965 -1.111828 -1.652201 18 1 0 3.104833 -1.155668 -0.438016 19 8 0 -1.784556 -1.131109 -0.049984 20 8 0 -1.781725 1.155488 -0.155302 21 6 0 -2.578524 0.030426 0.172418 22 1 0 -3.473694 0.002777 -0.473818 23 1 0 -2.867236 0.074292 1.226440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382719 0.000000 3 C 2.399855 2.732989 0.000000 4 C 1.411639 2.404396 1.383096 0.000000 5 H 1.087087 2.143376 3.377499 2.166880 0.000000 6 H 2.168127 3.378587 2.148063 1.087094 2.490964 7 C 2.834270 2.317676 3.006107 3.143102 3.432232 8 H 3.451559 2.515988 3.710921 3.964347 4.057589 9 C 3.173512 3.018892 2.286780 2.831853 3.928117 10 H 3.985356 3.688920 2.521096 3.478487 4.855673 11 H 3.385074 3.814672 1.088811 2.135992 4.271656 12 H 2.134479 1.089072 3.814879 3.386325 2.453920 13 C 2.904791 2.556058 1.514614 2.507532 3.990447 14 H 3.863734 3.363301 2.159747 3.395473 4.946553 15 H 3.414141 3.225421 2.123817 2.946642 4.444911 16 C 2.526106 1.513815 2.559112 2.935540 3.498040 17 H 3.375618 2.153664 3.277761 3.817717 4.280804 18 H 3.058745 2.134425 3.328189 3.576508 3.916969 19 O 3.066593 2.961148 3.817672 3.510937 3.230528 20 O 3.610272 3.894672 2.911610 3.082750 4.093344 21 C 3.723823 3.975957 3.895659 3.666354 3.886273 22 H 4.781918 4.883699 4.821645 4.735926 4.934179 23 H 3.770515 4.344159 4.241125 3.695441 3.674626 6 7 8 9 10 6 H 0.000000 7 C 3.870653 0.000000 8 H 4.807714 1.081115 0.000000 9 C 3.428499 1.382694 2.212578 0.000000 10 H 4.104021 2.210246 2.691218 1.081491 0.000000 11 H 2.463526 3.738850 4.494306 2.683451 2.646164 12 H 4.266959 2.725060 2.627134 3.762840 4.472260 13 C 3.482874 3.244681 3.518053 2.858633 2.788570 14 H 4.296129 3.458195 3.593815 2.883428 2.408540 15 H 3.812287 4.305355 4.558446 3.908073 3.796308 16 C 4.022497 2.832958 2.767148 3.156688 3.378738 17 H 4.890556 2.729691 2.279910 3.204467 3.265167 18 H 4.628572 3.878190 3.715142 4.247018 4.429080 19 O 3.940647 1.389166 2.107702 2.257674 3.257515 20 O 3.234280 2.260596 3.255716 1.395965 2.109590 21 C 3.778623 2.244444 3.161537 2.246781 3.166220 22 H 4.844940 2.865220 3.564113 2.876612 3.583199 23 H 3.527948 3.086260 4.043975 3.085770 4.045307 11 12 13 14 15 11 H 0.000000 12 H 4.890885 0.000000 13 C 2.220902 3.541208 0.000000 14 H 2.493341 4.259952 1.097679 0.000000 15 H 2.608935 4.168264 1.098858 1.748503 0.000000 16 C 3.537662 2.217597 1.557613 2.201325 2.182085 17 H 4.154061 2.522766 2.205564 2.346661 2.942834 18 H 4.269622 2.566168 2.181000 2.847252 2.285028 19 O 4.490298 3.124037 4.393958 4.744097 5.391249 20 O 3.022561 4.593374 3.952430 4.077030 4.895309 21 C 4.247342 4.376098 4.829180 5.080311 5.806607 22 H 5.080147 5.183434 5.661441 5.753358 6.686038 23 H 4.559830 4.726252 5.361159 5.766674 6.236408 16 17 18 19 20 16 C 0.000000 17 H 1.098912 0.000000 18 H 1.098606 1.744517 0.000000 19 O 3.944168 3.974799 4.904823 0.000000 20 O 4.355792 4.537885 5.412930 2.289023 0.000000 21 C 4.812580 4.926670 5.837807 1.424434 1.417059 22 H 5.626799 5.568144 6.679842 2.078105 2.071945 23 H 5.370064 5.654534 6.320508 2.062631 2.063136 21 22 23 21 C 0.000000 22 H 1.104407 0.000000 23 H 1.093729 1.806595 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 -0.845407 0.752166 1.445371 2 6 0 -1.143630 1.371592 0.245668 3 6 0 -1.064421 -1.359081 0.325561 4 6 0 -0.789656 -0.657798 1.485588 5 1 0 -0.430926 1.331316 2.266681 6 1 0 -0.323284 -1.156476 2.331514 7 6 0 0.761668 0.697110 -0.888588 8 1 0 0.461930 1.356274 -1.691376 9 6 0 0.751763 -0.685548 -0.889838 10 1 0 0.440659 -1.334855 -1.696831 11 1 0 -0.895870 -2.434567 0.304795 12 1 0 -1.034514 2.452466 0.168961 13 6 0 -2.093308 -0.826061 -0.649803 14 1 0 -1.966722 -1.292129 -1.635530 15 1 0 -3.083549 -1.147231 -0.298007 16 6 0 -2.068425 0.727104 -0.764789 17 1 0 -1.794678 1.043699 -1.780878 18 1 0 -3.083487 1.116749 -0.607432 19 8 0 1.791745 1.142995 -0.070107 20 8 0 1.807809 -1.145758 -0.101365 21 6 0 2.586452 -0.004530 0.213863 22 1 0 3.500821 0.009338 -0.405372 23 1 0 2.842977 -0.012216 1.277055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534967 0.9983009 0.9270622 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 649.0959661194 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005061 0.000095 -0.001358 Ang= 0.60 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) = -500.490457259 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 -0.000123563 -0.000021614 -0.000135427 2 6 -0.000338863 -0.000061060 0.000259956 3 6 0.000154897 0.000200975 0.000301427 4 6 -0.000046644 -0.000123227 0.000095572 5 1 0.000018612 -0.000057534 0.000019389 6 1 -0.000067656 -0.000069080 -0.000030526 7 6 0.000689200 -0.000443303 -0.000624421 8 1 0.000267747 -0.000102503 0.000076941 9 6 -0.000954626 0.000612654 0.000161891 10 1 -0.000117525 -0.000046670 -0.000054768 11 1 -0.000064039 -0.000017289 0.000014966 12 1 0.000053740 0.000030429 0.000024177 13 6 -0.000170629 -0.000394527 -0.000578808 14 1 -0.000189000 0.000038919 -0.000065055 15 1 0.000057788 -0.000167650 -0.000120575 16 6 0.000576360 0.000455525 0.000017644 17 1 0.000077116 0.000021370 -0.000013222 18 1 0.000057617 0.000057499 0.000249436 19 8 -0.001501911 0.001108921 0.000296981 20 8 0.001691551 0.001038478 -0.000022409 21 6 -0.000066789 -0.002012701 0.000155627 22 1 -0.000000892 -0.000223566 -0.000007655 23 1 -0.000002493 0.000175955 -0.000021142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012701 RMS 0.000478590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360170 RMS 0.000196450 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 0.00064 0.00269 0.00450 0.00515 Eigenvalues --- 0.01346 0.01452 0.01504 0.01609 0.02306 Eigenvalues --- 0.02390 0.02539 0.02841 0.03222 0.03518 Eigenvalues --- 0.03621 0.04083 0.04364 0.04647 0.05188 Eigenvalues --- 0.05189 0.05472 0.07197 0.07226 0.07509 Eigenvalues --- 0.07547 0.07946 0.08543 0.09219 0.09483 Eigenvalues --- 0.09667 0.10158 0.10679 0.10970 0.11810 Eigenvalues --- 0.11868 0.12639 0.14558 0.18563 0.18990 Eigenvalues --- 0.23159 0.25528 0.25813 0.25853 0.28653 Eigenvalues --- 0.29256 0.29888 0.30414 0.31515 0.31910 Eigenvalues --- 0.31981 0.32752 0.33970 0.35270 0.35271 Eigenvalues --- 0.35973 0.36064 0.37378 0.38792 0.39105 Eigenvalues --- 0.41522 0.41607 0.43861 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56302 0.56046 -0.17470 0.17433 0.15665 D63 R13 D3 D33 D20 1 -0.15518 -0.12362 -0.11896 0.11636 0.11454 RFO step: Lambda0=5.634401074D-08 Lambda=-2.65294336D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04005273 RMS(Int)= 0.00099372 Iteration 2 RMS(Cart)= 0.00124496 RMS(Int)= 0.00029151 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00029151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61296 -0.00015 0.00000 -0.00056 -0.00048 2.61248 R2 2.66761 -0.00008 0.00000 0.00000 0.00012 2.66773 R3 2.05430 0.00004 0.00000 0.00005 0.00005 2.05434 R4 4.37977 0.00010 0.00000 -0.02798 -0.02797 4.35180 R5 2.05805 -0.00004 0.00000 -0.00011 -0.00011 2.05794 R6 2.86069 0.00037 0.00000 0.00192 0.00191 2.86260 R7 2.61367 0.00014 0.00000 -0.00152 -0.00148 2.61219 R8 4.32139 -0.00012 0.00000 0.03242 0.03238 4.35377 R9 2.05756 -0.00001 0.00000 0.00013 0.00013 2.05769 R10 2.86221 0.00035 0.00000 -0.00084 -0.00088 2.86133 R11 2.05431 -0.00003 0.00000 0.00002 0.00002 2.05433 R12 2.04301 0.00009 0.00000 0.00048 0.00048 2.04349 R13 2.61291 0.00037 0.00000 0.00099 0.00070 2.61361 R14 2.62514 0.00071 0.00000 0.00923 0.00915 2.63429 R15 2.04372 -0.00002 0.00000 -0.00019 -0.00019 2.04353 R16 2.63799 -0.00066 0.00000 -0.00915 -0.00923 2.62877 R17 2.07431 0.00009 0.00000 0.00101 0.00101 2.07533 R18 2.07654 -0.00004 0.00000 -0.00018 -0.00018 2.07636 R19 2.94346 -0.00036 0.00000 0.00252 0.00245 2.94591 R20 2.07664 -0.00001 0.00000 -0.00080 -0.00080 2.07585 R21 2.07606 0.00008 0.00000 0.00004 0.00004 2.07611 R22 2.69179 -0.00118 0.00000 -0.01452 -0.01432 2.67747 R23 2.67785 0.00136 0.00000 0.01473 0.01493 2.69278 R24 2.08703 0.00001 0.00000 0.00003 0.00003 2.08706 R25 2.06685 -0.00001 0.00000 -0.00016 -0.00016 2.06669 A1 2.07223 0.00005 0.00000 -0.00355 -0.00387 2.06836 A2 2.09334 -0.00006 0.00000 0.00312 0.00327 2.09661 A3 2.08925 0.00003 0.00000 0.00158 0.00175 2.09100 A4 1.68801 -0.00005 0.00000 0.01214 0.01233 1.70034 A5 2.07614 -0.00005 0.00000 0.00114 0.00114 2.07728 A6 2.11786 0.00001 0.00000 -0.00853 -0.00915 2.10871 A7 1.74365 0.00005 0.00000 -0.00582 -0.00568 1.73797 A8 1.62246 0.00003 0.00000 0.01622 0.01597 1.63843 A9 2.02275 0.00003 0.00000 -0.00157 -0.00126 2.02149 A10 1.70990 -0.00003 0.00000 -0.00837 -0.00814 1.70175 A11 2.07839 0.00000 0.00000 -0.00150 -0.00152 2.07688 A12 2.09050 0.00000 0.00000 0.01556 0.01497 2.10547 A13 1.72931 -0.00007 0.00000 0.00321 0.00332 1.73262 A14 1.66453 0.00001 0.00000 -0.02028 -0.02050 1.64403 A15 2.02694 0.00004 0.00000 -0.00277 -0.00253 2.02441 A16 2.06542 -0.00001 0.00000 0.00405 0.00368 2.06910 A17 2.09127 -0.00003 0.00000 -0.00167 -0.00148 2.08979 A18 2.10051 0.00004 0.00000 -0.00373 -0.00356 2.09695 A19 1.52883 0.00000 0.00000 0.01186 0.01204 1.54087 A20 1.86039 -0.00003 0.00000 0.00896 0.00839 1.86878 A21 1.80063 0.00009 0.00000 -0.00730 -0.00691 1.79372 A22 2.22312 0.00008 0.00000 0.00007 -0.00007 2.22305 A23 2.03464 0.00014 0.00000 -0.00380 -0.00373 2.03091 A24 1.90372 -0.00024 0.00000 -0.00413 -0.00418 1.89954 A25 1.87521 -0.00006 0.00000 -0.00742 -0.00800 1.86721 A26 1.56209 0.00006 0.00000 -0.01700 -0.01679 1.54530 A27 1.77575 -0.00021 0.00000 0.00446 0.00483 1.78058 A28 2.21818 -0.00006 0.00000 0.00129 0.00107 2.21925 A29 1.90047 0.00017 0.00000 0.00466 0.00459 1.90506 A30 2.02768 -0.00001 0.00000 0.00609 0.00611 2.03379 A31 1.92893 -0.00002 0.00000 -0.00567 -0.00513 1.92380 A32 1.87878 0.00006 0.00000 0.00542 0.00593 1.88471 A33 1.96882 0.00002 0.00000 0.00094 -0.00075 1.96807 A34 1.84141 0.00004 0.00000 -0.00309 -0.00334 1.83807 A35 1.93397 0.00010 0.00000 0.00328 0.00372 1.93770 A36 1.90654 -0.00021 0.00000 -0.00103 -0.00047 1.90607 A37 1.96601 0.00002 0.00000 0.00458 0.00294 1.96895 A38 1.92021 -0.00004 0.00000 -0.00028 0.00027 1.92048 A39 1.89425 0.00002 0.00000 -0.00727 -0.00681 1.88744 A40 1.93854 -0.00004 0.00000 -0.00170 -0.00130 1.93724 A41 1.90533 -0.00001 0.00000 0.00134 0.00193 1.90725 A42 1.83425 0.00005 0.00000 0.00306 0.00281 1.83706 A43 1.84687 0.00018 0.00000 0.00464 0.00431 1.85118 A44 1.85024 -0.00016 0.00000 -0.00422 -0.00455 1.84570 A45 1.87327 0.00004 0.00000 0.00026 0.00028 1.87355 A46 1.91773 -0.00015 0.00000 -0.00018 -0.00016 1.91757 A47 1.90742 0.00009 0.00000 0.00910 0.00908 1.91650 A48 1.91805 0.00016 0.00000 0.00012 0.00013 1.91818 A49 1.91714 -0.00014 0.00000 -0.00942 -0.00944 1.90769 A50 1.92938 0.00000 0.00000 0.00014 0.00012 1.92950 D1 -1.13781 -0.00006 0.00000 -0.01194 -0.01176 -1.14957 D2 -2.97480 -0.00007 0.00000 -0.01276 -0.01290 -2.98770 D3 0.56599 -0.00005 0.00000 0.01327 0.01298 0.57897 D4 1.74951 0.00001 0.00000 -0.00669 -0.00644 1.74306 D5 -0.08749 0.00000 0.00000 -0.00751 -0.00758 -0.09507 D6 -2.82988 0.00002 0.00000 0.01852 0.01830 -2.81159 D7 -0.02338 0.00005 0.00000 0.01918 0.01922 -0.00416 D8 2.87620 0.00005 0.00000 0.01250 0.01257 2.88877 D9 -2.91130 -0.00001 0.00000 0.01371 0.01369 -2.89761 D10 -0.01172 -0.00001 0.00000 0.00703 0.00703 -0.00469 D11 -2.99840 0.00006 0.00000 -0.03463 -0.03465 -3.03305 D12 1.04339 -0.00002 0.00000 -0.04045 -0.04053 1.00286 D13 -0.96078 0.00021 0.00000 -0.03620 -0.03613 -0.99691 D14 -0.88615 0.00000 0.00000 -0.03152 -0.03147 -0.91762 D15 -3.12755 -0.00008 0.00000 -0.03734 -0.03735 3.11829 D16 1.15147 0.00015 0.00000 -0.03309 -0.03295 1.11852 D17 1.15472 0.00005 0.00000 -0.03038 -0.03008 1.12464 D18 -1.08668 -0.00004 0.00000 -0.03621 -0.03596 -1.12263 D19 -3.09085 0.00020 0.00000 -0.03195 -0.03156 -3.12240 D20 -0.45631 -0.00008 0.00000 -0.08058 -0.08064 -0.53695 D21 -2.62947 0.00000 0.00000 -0.08149 -0.08129 -2.71076 D22 1.65555 -0.00006 0.00000 -0.08096 -0.08102 1.57454 D23 1.28391 -0.00011 0.00000 -0.05741 -0.05769 1.22622 D24 -0.88926 -0.00004 0.00000 -0.05831 -0.05834 -0.94759 D25 -2.88742 -0.00010 0.00000 -0.05779 -0.05806 -2.94548 D26 3.07298 -0.00004 0.00000 -0.05595 -0.05614 3.01684 D27 0.89982 0.00003 0.00000 -0.05686 -0.05679 0.84303 D28 -1.09834 -0.00002 0.00000 -0.05633 -0.05652 -1.15486 D29 1.16538 0.00008 0.00000 -0.01236 -0.01256 1.15282 D30 -1.73287 0.00010 0.00000 -0.00595 -0.00618 -1.73906 D31 2.99946 -0.00002 0.00000 -0.01415 -0.01406 2.98540 D32 0.10121 -0.00001 0.00000 -0.00773 -0.00769 0.09352 D33 -0.59555 0.00009 0.00000 0.01274 0.01306 -0.58249 D34 2.78938 0.00010 0.00000 0.01915 0.01944 2.80882 D35 -0.94845 -0.00005 0.00000 -0.04020 -0.04013 -0.98858 D36 3.08308 0.00000 0.00000 -0.03303 -0.03301 3.05007 D37 1.04688 0.00002 0.00000 -0.03582 -0.03590 1.01098 D38 -3.06543 -0.00003 0.00000 -0.03720 -0.03719 -3.10262 D39 0.96610 0.00003 0.00000 -0.03002 -0.03007 0.93603 D40 -1.07010 0.00005 0.00000 -0.03281 -0.03295 -1.10305 D41 1.16550 -0.00005 0.00000 -0.03030 -0.03056 1.13494 D42 -1.08615 0.00000 0.00000 -0.02312 -0.02345 -1.10960 D43 -3.12236 0.00002 0.00000 -0.02591 -0.02633 3.13450 D44 2.82097 -0.00008 0.00000 -0.08101 -0.08128 2.73969 D45 -1.45953 -0.00001 0.00000 -0.08462 -0.08465 -1.54418 D46 0.64507 -0.00022 0.00000 -0.08166 -0.08168 0.56339 D47 1.03427 -0.00005 0.00000 -0.06234 -0.06226 0.97201 D48 3.03695 0.00002 0.00000 -0.06595 -0.06562 2.97132 D49 -1.14164 -0.00019 0.00000 -0.06299 -0.06265 -1.20429 D50 -0.76114 0.00002 0.00000 -0.05475 -0.05485 -0.81599 D51 1.24154 0.00009 0.00000 -0.05836 -0.05822 1.18333 D52 -2.93704 -0.00012 0.00000 -0.05540 -0.05525 -2.99229 D53 -0.05560 0.00008 0.00000 0.04770 0.04768 -0.00792 D54 1.74327 0.00007 0.00000 0.01911 0.01892 1.76219 D55 -1.96585 0.00027 0.00000 0.04397 0.04386 -1.92199 D56 -1.79979 0.00006 0.00000 0.02445 0.02463 -1.77517 D57 -0.00092 0.00006 0.00000 -0.00413 -0.00414 -0.00506 D58 2.57314 0.00025 0.00000 0.02073 0.02080 2.59395 D59 1.87765 0.00006 0.00000 0.04177 0.04188 1.91952 D60 -2.60667 0.00006 0.00000 0.01318 0.01311 -2.59355 D61 -0.03260 0.00025 0.00000 0.03804 0.03805 0.00545 D62 2.17656 -0.00017 0.00000 -0.02384 -0.02420 2.15236 D63 -2.46691 -0.00008 0.00000 -0.01500 -0.01493 -2.48184 D64 0.20381 -0.00008 0.00000 -0.02885 -0.02875 0.17506 D65 -2.12997 -0.00002 0.00000 -0.02428 -0.02390 -2.15387 D66 -0.15344 -0.00012 0.00000 -0.02880 -0.02890 -0.18235 D67 2.49001 0.00002 0.00000 -0.00869 -0.00873 2.48128 D68 -0.12398 0.00018 0.00000 0.10636 0.10633 -0.01765 D69 2.03908 0.00011 0.00000 0.10811 0.10789 2.14697 D70 -2.22950 0.00015 0.00000 0.11165 0.11169 -2.11781 D71 -2.29713 0.00011 0.00000 0.11061 0.11080 -2.18633 D72 -0.13407 0.00004 0.00000 0.11236 0.11235 -0.02171 D73 1.88053 0.00008 0.00000 0.11590 0.11616 1.99669 D74 1.96467 0.00013 0.00000 0.11309 0.11300 2.07767 D75 -2.15545 0.00006 0.00000 0.11483 0.11456 -2.04090 D76 -0.14085 0.00010 0.00000 0.11837 0.11836 -0.02249 D77 -0.29716 0.00003 0.00000 0.01088 0.01083 -0.28633 D78 1.78791 0.00016 0.00000 0.01108 0.01107 1.79898 D79 -2.37540 0.00013 0.00000 0.01695 0.01695 -2.35845 D80 0.27774 0.00012 0.00000 0.01121 0.01127 0.28901 D81 -1.80713 0.00019 0.00000 0.01119 0.01122 -1.79592 D82 2.34973 0.00018 0.00000 0.01706 0.01707 2.36680 Item Value Threshold Converged? Maximum Force 0.001360 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.193754 0.001800 NO RMS Displacement 0.040018 0.001200 NO Predicted change in Energy=-1.640403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788831 -0.705683 1.532564 2 6 0 1.111421 -1.365864 0.361536 3 6 0 1.103866 1.366313 0.359291 4 6 0 0.782495 0.706003 1.530401 5 1 0 0.327156 -1.246856 2.354636 6 1 0 0.311811 1.244363 2.349196 7 6 0 -0.716108 -0.697435 -0.869954 8 1 0 -0.385674 -1.359028 -1.658918 9 6 0 -0.715843 0.685599 -0.878983 10 1 0 -0.380176 1.333449 -1.677118 11 1 0 0.959998 2.444260 0.304563 12 1 0 0.979406 -2.445630 0.310227 13 6 0 2.117066 0.782450 -0.602570 14 1 0 1.956340 1.182734 -1.612528 15 1 0 3.112684 1.138835 -0.304226 16 6 0 2.111679 -0.776424 -0.611467 17 1 0 1.926215 -1.163609 -1.622592 18 1 0 3.110673 -1.144141 -0.339841 19 8 0 -1.787779 -1.142262 -0.097360 20 8 0 -1.778873 1.147209 -0.109571 21 6 0 -2.578857 0.002004 0.171574 22 1 0 -3.473660 0.000308 -0.475788 23 1 0 -2.868021 0.013089 1.226238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382465 0.000000 3 C 2.401872 2.732189 0.000000 4 C 1.411703 2.401473 1.382312 0.000000 5 H 1.087112 2.145153 3.378363 2.168031 0.000000 6 H 2.167284 3.376900 2.145215 1.087106 2.491273 7 C 2.834960 2.302873 3.013702 3.158662 3.433401 8 H 3.462929 2.514672 3.703968 3.975013 4.077907 9 C 3.164691 3.014346 2.303917 2.837351 3.908775 10 H 3.978278 3.696926 2.520005 3.468958 4.838733 11 H 3.385178 3.813557 1.088881 2.134414 4.269383 12 H 2.134910 1.089016 3.814290 3.385320 2.458067 13 C 2.921908 2.560483 1.514149 2.517238 4.008357 14 H 3.849779 3.332592 2.156034 3.388685 4.929050 15 H 3.489462 3.274418 2.127757 2.997163 4.529927 16 C 2.520278 1.514824 2.559176 2.924367 3.493364 17 H 3.385018 2.154428 3.317322 3.839910 4.287454 18 H 3.014813 2.130281 3.289140 3.513012 3.875399 19 O 3.079962 2.943797 3.855268 3.559775 3.239780 20 O 3.566920 3.858922 2.928826 3.073235 4.029792 21 C 3.700599 3.940216 3.931797 3.693333 3.843218 22 H 4.764528 4.857006 4.849440 4.757904 4.900298 23 H 3.739390 4.299440 4.284706 3.728125 3.615233 6 7 8 9 10 6 H 0.000000 7 C 3.897451 0.000000 8 H 4.830022 1.081368 0.000000 9 C 3.433574 1.383063 2.213099 0.000000 10 H 4.086318 2.211075 2.692543 1.081389 0.000000 11 H 2.457727 3.749542 4.486768 2.702242 2.637618 12 H 4.268387 2.706248 2.630909 3.754022 4.481009 13 C 3.490735 3.207558 3.459120 2.848010 2.773892 14 H 4.289933 3.350884 3.456549 2.815278 2.342262 15 H 3.859621 4.283875 4.506997 3.897870 3.758029 16 C 4.011064 2.840675 2.770082 3.194364 3.434606 17 H 4.917289 2.786692 2.320418 3.309531 3.399663 18 H 4.557356 3.889064 3.743071 4.275611 4.484729 19 O 4.011221 1.394005 2.109822 2.258552 3.256705 20 O 3.228922 2.260611 3.259249 1.391083 2.109086 21 C 3.826416 2.245847 3.164357 2.245393 3.166166 22 H 4.884465 2.871638 3.575367 2.870147 3.576325 23 H 3.590043 3.087004 4.045847 3.084817 4.045022 11 12 13 14 15 11 H 0.000000 12 H 4.889932 0.000000 13 C 2.218853 3.542311 0.000000 14 H 2.501876 4.220949 1.098215 0.000000 15 H 2.590138 4.216257 1.098760 1.746629 0.000000 16 C 3.540945 2.217613 1.558909 2.205574 2.182803 17 H 4.202882 2.505157 2.205451 2.346558 2.906381 18 H 4.232881 2.580457 2.183583 2.892502 2.283256 19 O 4.535963 3.085807 4.382644 4.660447 5.409320 20 O 3.058637 4.548936 3.943912 4.026407 4.895436 21 C 4.301836 4.321038 4.822872 5.014494 5.823437 22 H 5.122418 5.141034 5.646596 5.672319 6.686226 23 H 4.627505 4.656938 5.365403 5.718489 6.275226 16 17 18 19 20 16 C 0.000000 17 H 1.098491 0.000000 18 H 1.098629 1.746073 0.000000 19 O 3.950179 4.015039 4.904450 0.000000 20 O 4.369057 4.621340 5.404717 2.289521 0.000000 21 C 4.818738 4.987319 5.826315 1.416854 1.424960 22 H 5.640721 5.641676 6.684436 2.071442 2.078894 23 H 5.366368 5.699575 6.287811 2.062443 2.063215 21 22 23 21 C 0.000000 22 H 1.104424 0.000000 23 H 1.093643 1.806613 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 -0.821832 0.710947 1.466857 2 6 0 -1.107735 1.367184 0.284140 3 6 0 -1.100420 -1.364985 0.291320 4 6 0 -0.815590 -0.700740 1.469640 5 1 0 -0.385915 1.254880 2.301078 6 1 0 -0.370686 -1.236344 2.304498 7 6 0 0.757172 0.694602 -0.887602 8 1 0 0.451535 1.353538 -1.688692 9 6 0 0.757034 -0.688454 -0.891983 10 1 0 0.446306 -1.338984 -1.697998 11 1 0 -0.955038 -2.443111 0.244724 12 1 0 -0.974066 2.446771 0.233334 13 6 0 -2.083118 -0.784355 -0.703576 14 1 0 -1.891072 -1.188037 -1.706689 15 1 0 -3.087582 -1.139727 -0.435177 16 6 0 -2.077282 0.774481 -0.717545 17 1 0 -1.860386 1.158259 -1.723702 18 1 0 -3.084207 1.143117 -0.478390 19 8 0 1.804321 1.142019 -0.083519 20 8 0 1.795543 -1.147480 -0.088301 21 6 0 2.586515 -0.001341 0.213760 22 1 0 3.501039 -0.001830 -0.405432 23 1 0 2.842703 -0.008879 1.276946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9505138 0.9979884 0.9269452 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 648.9368459276 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.011969 0.000176 0.003625 Ang= -1.43 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) = -500.490554799 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051884 0.000001699 -0.000127181 2 6 0.000308463 -0.000308779 0.000055299 3 6 0.000112691 0.000376322 0.000065598 4 6 -0.000220302 0.000031327 0.000003201 5 1 -0.000049211 0.000038218 -0.000030695 6 1 0.000012999 0.000022437 -0.000001629 7 6 -0.001236338 0.000273498 0.000010539 8 1 -0.000123447 0.000117448 -0.000008201 9 6 0.000885729 -0.000256649 -0.000311065 10 1 0.000019365 0.000118387 0.000115122 11 1 0.000075207 0.000033539 0.000030803 12 1 -0.000101748 0.000021515 0.000048599 13 6 0.000178748 -0.000627741 0.000109016 14 1 -0.000054638 -0.000148439 -0.000041472 15 1 0.000070136 -0.000126799 -0.000011010 16 6 -0.000206377 0.000433815 -0.000179060 17 1 0.000106877 0.000122661 -0.000044009 18 1 0.000039040 0.000161418 0.000137360 19 8 0.001861710 -0.001397349 0.000039360 20 8 -0.001700553 -0.001643664 0.000164356 21 6 -0.000017630 0.002687386 -0.000029304 22 1 0.000015400 0.000342720 -0.000019501 23 1 -0.000028006 -0.000272970 0.000023874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687386 RMS 0.000568949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001694911 RMS 0.000231042 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 --- -0.03874 0.00055 0.00090 0.00298 0.00534 Eigenvalues --- 0.01344 0.01451 0.01502 0.01608 0.02306 Eigenvalues --- 0.02421 0.02539 0.02824 0.03208 0.03542 Eigenvalues --- 0.03644 0.04084 0.04361 0.04666 0.05186 Eigenvalues --- 0.05195 0.05472 0.07196 0.07229 0.07511 Eigenvalues --- 0.07542 0.07941 0.08547 0.09221 0.09624 Eigenvalues --- 0.09806 0.10080 0.10670 0.11015 0.11809 Eigenvalues --- 0.11869 0.12661 0.14570 0.18611 0.18988 Eigenvalues --- 0.23355 0.25504 0.25786 0.25891 0.28667 Eigenvalues --- 0.29366 0.29891 0.30415 0.31518 0.31912 Eigenvalues --- 0.31965 0.32737 0.33965 0.35270 0.35271 Eigenvalues --- 0.35973 0.36064 0.37344 0.38794 0.39099 Eigenvalues --- 0.41542 0.41603 0.43864 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56345 0.56015 -0.17498 0.17428 0.15326 D63 R13 D3 D33 D20 1 -0.15197 -0.12375 -0.11814 0.11763 0.11268 RFO step: Lambda0=1.953782501D-06 Lambda=-7.59838608D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01042429 RMS(Int)= 0.00006585 Iteration 2 RMS(Cart)= 0.00008287 RMS(Int)= 0.00001686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61248 -0.00005 0.00000 0.00082 0.00082 2.61330 R2 2.66773 0.00002 0.00000 -0.00044 -0.00043 2.66730 R3 2.05434 -0.00002 0.00000 -0.00010 -0.00010 2.05425 R4 4.35180 0.00014 0.00000 -0.00963 -0.00964 4.34216 R5 2.05794 -0.00001 0.00000 -0.00015 -0.00015 2.05779 R6 2.86260 0.00008 0.00000 -0.00035 -0.00035 2.86225 R7 2.61219 -0.00002 0.00000 0.00046 0.00046 2.61265 R8 4.35377 0.00019 0.00000 0.00186 0.00187 4.35564 R9 2.05769 0.00002 0.00000 0.00009 0.00009 2.05778 R10 2.86133 0.00021 0.00000 0.00072 0.00073 2.86205 R11 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 R12 2.04349 -0.00010 0.00000 0.00021 0.00021 2.04369 R13 2.61361 -0.00024 0.00000 0.00034 0.00032 2.61393 R14 2.63429 -0.00061 0.00000 -0.00209 -0.00209 2.63220 R15 2.04353 -0.00001 0.00000 -0.00015 -0.00015 2.04338 R16 2.62877 0.00055 0.00000 0.00306 0.00306 2.63183 R17 2.07533 -0.00001 0.00000 0.00025 0.00025 2.07557 R18 2.07636 0.00002 0.00000 -0.00004 -0.00004 2.07631 R19 2.94591 -0.00057 0.00000 -0.00184 -0.00184 2.94407 R20 2.07585 -0.00002 0.00000 -0.00035 -0.00035 2.07550 R21 2.07611 0.00002 0.00000 0.00014 0.00014 2.07625 R22 2.67747 0.00163 0.00000 0.00941 0.00941 2.68688 R23 2.69278 -0.00169 0.00000 -0.01068 -0.01067 2.68212 R24 2.08706 0.00000 0.00000 0.00021 0.00021 2.08727 R25 2.06669 0.00003 0.00000 -0.00010 -0.00010 2.06659 A1 2.06836 0.00005 0.00000 0.00015 0.00013 2.06849 A2 2.09661 -0.00001 0.00000 0.00028 0.00029 2.09690 A3 2.09100 -0.00004 0.00000 -0.00075 -0.00075 2.09025 A4 1.70034 -0.00014 0.00000 0.00043 0.00045 1.70079 A5 2.07728 0.00001 0.00000 -0.00069 -0.00069 2.07659 A6 2.10871 -0.00008 0.00000 -0.00345 -0.00349 2.10523 A7 1.73797 -0.00002 0.00000 -0.00206 -0.00206 1.73591 A8 1.63843 0.00013 0.00000 0.00696 0.00694 1.64537 A9 2.02149 0.00008 0.00000 0.00195 0.00197 2.02346 A10 1.70175 -0.00015 0.00000 -0.00398 -0.00397 1.69779 A11 2.07688 -0.00001 0.00000 0.00044 0.00045 2.07732 A12 2.10547 -0.00010 0.00000 0.00175 0.00171 2.10719 A13 1.73262 0.00007 0.00000 0.00357 0.00357 1.73620 A14 1.64403 0.00009 0.00000 -0.00285 -0.00286 1.64117 A15 2.02441 0.00011 0.00000 -0.00078 -0.00076 2.02365 A16 2.06910 -0.00003 0.00000 0.00017 0.00015 2.06925 A17 2.08979 0.00005 0.00000 0.00050 0.00051 2.09030 A18 2.09695 -0.00001 0.00000 -0.00048 -0.00047 2.09648 A19 1.54087 0.00005 0.00000 0.00703 0.00706 1.54794 A20 1.86878 -0.00002 0.00000 0.00104 0.00102 1.86980 A21 1.79372 -0.00023 0.00000 -0.00883 -0.00883 1.78490 A22 2.22305 -0.00011 0.00000 -0.00406 -0.00408 2.21896 A23 2.03091 -0.00004 0.00000 0.00128 0.00131 2.03221 A24 1.89954 0.00024 0.00000 0.00244 0.00244 1.90198 A25 1.86721 0.00006 0.00000 -0.00030 -0.00033 1.86688 A26 1.54530 -0.00003 0.00000 -0.00257 -0.00255 1.54275 A27 1.78058 0.00012 0.00000 0.00556 0.00560 1.78618 A28 2.21925 0.00006 0.00000 0.00354 0.00354 2.22279 A29 1.90506 -0.00020 0.00000 -0.00365 -0.00365 1.90141 A30 2.03379 0.00007 0.00000 -0.00085 -0.00085 2.03294 A31 1.92380 0.00005 0.00000 -0.00158 -0.00155 1.92225 A32 1.88471 0.00003 0.00000 0.00181 0.00183 1.88654 A33 1.96807 0.00009 0.00000 0.00111 0.00103 1.96910 A34 1.83807 0.00006 0.00000 -0.00031 -0.00032 1.83774 A35 1.93770 -0.00015 0.00000 -0.00094 -0.00092 1.93678 A36 1.90607 -0.00008 0.00000 -0.00009 -0.00007 1.90600 A37 1.96895 0.00010 0.00000 0.00008 -0.00001 1.96894 A38 1.92048 0.00009 0.00000 0.00239 0.00242 1.92290 A39 1.88744 -0.00001 0.00000 -0.00182 -0.00179 1.88565 A40 1.93724 -0.00012 0.00000 -0.00061 -0.00058 1.93666 A41 1.90725 -0.00011 0.00000 -0.00131 -0.00129 1.90596 A42 1.83706 0.00006 0.00000 0.00127 0.00126 1.83832 A43 1.85118 -0.00032 0.00000 -0.00443 -0.00446 1.84671 A44 1.84570 0.00034 0.00000 0.00260 0.00257 1.84827 A45 1.87355 -0.00007 0.00000 -0.00083 -0.00085 1.87270 A46 1.91757 0.00027 0.00000 0.00062 0.00063 1.91820 A47 1.91650 -0.00018 0.00000 -0.00532 -0.00532 1.91118 A48 1.91818 -0.00026 0.00000 -0.00042 -0.00042 1.91776 A49 1.90769 0.00022 0.00000 0.00563 0.00564 1.91333 A50 1.92950 0.00000 0.00000 0.00030 0.00029 1.92979 D1 -1.14957 -0.00009 0.00000 -0.00307 -0.00306 -1.15263 D2 -2.98770 0.00002 0.00000 -0.00070 -0.00070 -2.98840 D3 0.57897 -0.00004 0.00000 0.00467 0.00465 0.58362 D4 1.74306 -0.00009 0.00000 -0.00463 -0.00462 1.73845 D5 -0.09507 0.00002 0.00000 -0.00226 -0.00226 -0.09733 D6 -2.81159 -0.00004 0.00000 0.00311 0.00309 -2.80849 D7 -0.00416 -0.00001 0.00000 0.00331 0.00330 -0.00086 D8 2.88877 0.00002 0.00000 0.00407 0.00407 2.89283 D9 -2.89761 -0.00002 0.00000 0.00471 0.00470 -2.89291 D10 -0.00469 0.00002 0.00000 0.00547 0.00547 0.00078 D11 -3.03305 -0.00003 0.00000 -0.00948 -0.00947 -3.04253 D12 1.00286 0.00008 0.00000 -0.00797 -0.00797 0.99489 D13 -0.99691 -0.00007 0.00000 -0.00720 -0.00720 -1.00411 D14 -0.91762 -0.00006 0.00000 -0.01061 -0.01060 -0.92822 D15 3.11829 0.00004 0.00000 -0.00910 -0.00909 3.10920 D16 1.11852 -0.00011 0.00000 -0.00832 -0.00832 1.11020 D17 1.12464 0.00005 0.00000 -0.00738 -0.00736 1.11728 D18 -1.12263 0.00016 0.00000 -0.00587 -0.00585 -1.12848 D19 -3.12240 0.00001 0.00000 -0.00510 -0.00508 -3.12748 D20 -0.53695 0.00005 0.00000 -0.01947 -0.01946 -0.55641 D21 -2.71076 0.00007 0.00000 -0.02055 -0.02054 -2.73130 D22 1.57454 -0.00004 0.00000 -0.02232 -0.02232 1.55222 D23 1.22622 -0.00005 0.00000 -0.01528 -0.01529 1.21093 D24 -0.94759 -0.00003 0.00000 -0.01636 -0.01637 -0.96396 D25 -2.94548 -0.00014 0.00000 -0.01813 -0.01815 -2.96363 D26 3.01684 0.00001 0.00000 -0.01370 -0.01370 3.00315 D27 0.84303 0.00003 0.00000 -0.01478 -0.01477 0.82825 D28 -1.15486 -0.00008 0.00000 -0.01655 -0.01655 -1.17141 D29 1.15282 0.00005 0.00000 -0.00164 -0.00165 1.15117 D30 -1.73906 0.00001 0.00000 -0.00255 -0.00256 -1.74162 D31 2.98540 0.00003 0.00000 0.00027 0.00027 2.98567 D32 0.09352 -0.00001 0.00000 -0.00064 -0.00064 0.09288 D33 -0.58249 0.00006 0.00000 0.00381 0.00382 -0.57867 D34 2.80882 0.00002 0.00000 0.00290 0.00290 2.81172 D35 -0.98858 -0.00002 0.00000 -0.00901 -0.00901 -0.99759 D36 3.05007 -0.00009 0.00000 -0.01177 -0.01177 3.03830 D37 1.01098 -0.00017 0.00000 -0.01076 -0.01076 1.00023 D38 -3.10262 0.00002 0.00000 -0.00929 -0.00930 -3.11191 D39 0.93603 -0.00005 0.00000 -0.01205 -0.01205 0.92398 D40 -1.10305 -0.00013 0.00000 -0.01104 -0.01104 -1.11410 D41 1.13494 -0.00013 0.00000 -0.00845 -0.00847 1.12647 D42 -1.10960 -0.00020 0.00000 -0.01121 -0.01123 -1.12083 D43 3.13450 -0.00027 0.00000 -0.01020 -0.01022 3.12428 D44 2.73969 -0.00010 0.00000 -0.02015 -0.02016 2.71953 D45 -1.54418 0.00001 0.00000 -0.02035 -0.02034 -1.56452 D46 0.56339 -0.00001 0.00000 -0.01853 -0.01853 0.54486 D47 0.97201 0.00005 0.00000 -0.01404 -0.01404 0.95796 D48 2.97132 0.00016 0.00000 -0.01423 -0.01423 2.95710 D49 -1.20429 0.00014 0.00000 -0.01242 -0.01242 -1.21671 D50 -0.81599 -0.00009 0.00000 -0.01646 -0.01646 -0.83245 D51 1.18333 0.00002 0.00000 -0.01665 -0.01664 1.16668 D52 -2.99229 -0.00001 0.00000 -0.01483 -0.01483 -3.00712 D53 -0.00792 -0.00004 0.00000 0.00956 0.00957 0.00165 D54 1.76219 0.00000 0.00000 0.00752 0.00751 1.76970 D55 -1.92199 -0.00012 0.00000 0.00494 0.00493 -1.91707 D56 -1.77517 -0.00004 0.00000 0.00114 0.00115 -1.77401 D57 -0.00506 0.00001 0.00000 -0.00091 -0.00090 -0.00596 D58 2.59395 -0.00012 0.00000 -0.00348 -0.00349 2.59046 D59 1.91952 -0.00021 0.00000 0.00100 0.00100 1.92053 D60 -2.59355 -0.00017 0.00000 -0.00104 -0.00105 -2.59461 D61 0.00545 -0.00029 0.00000 -0.00361 -0.00363 0.00182 D62 2.15236 0.00007 0.00000 0.00688 0.00684 2.15921 D63 -2.48184 0.00000 0.00000 0.01075 0.01073 -2.47110 D64 0.17506 0.00012 0.00000 0.00889 0.00888 0.18394 D65 -2.15387 0.00004 0.00000 -0.00573 -0.00572 -2.15959 D66 -0.18235 0.00009 0.00000 -0.00485 -0.00487 -0.18722 D67 2.48128 -0.00001 0.00000 -0.00545 -0.00547 2.47581 D68 -0.01765 -0.00002 0.00000 0.02457 0.02457 0.00693 D69 2.14697 0.00007 0.00000 0.02731 0.02731 2.17428 D70 -2.11781 0.00000 0.00000 0.02773 0.02774 -2.09007 D71 -2.18633 -0.00004 0.00000 0.02654 0.02655 -2.15978 D72 -0.02171 0.00005 0.00000 0.02928 0.02928 0.00757 D73 1.99669 -0.00001 0.00000 0.02970 0.02971 2.02641 D74 2.07767 0.00002 0.00000 0.02751 0.02751 2.10518 D75 -2.04090 0.00011 0.00000 0.03025 0.03024 -2.01066 D76 -0.02249 0.00005 0.00000 0.03067 0.03067 0.00818 D77 -0.28633 -0.00008 0.00000 -0.01188 -0.01187 -0.29820 D78 1.79898 -0.00027 0.00000 -0.01253 -0.01253 1.78646 D79 -2.35845 -0.00021 0.00000 -0.01520 -0.01519 -2.37364 D80 0.28901 -0.00006 0.00000 0.01045 0.01046 0.29947 D81 -1.79592 -0.00021 0.00000 0.01043 0.01044 -1.78547 D82 2.36680 -0.00019 0.00000 0.00673 0.00672 2.37352 Item Value Threshold Converged? Maximum Force 0.001695 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.048035 0.001800 NO RMS Displacement 0.010427 0.001200 NO Predicted change in Energy=-3.764783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784352 -0.704204 1.530150 2 6 0 1.105345 -1.365119 0.358584 3 6 0 1.110059 1.367495 0.359029 4 6 0 0.786376 0.707267 1.529837 5 1 0 0.316585 -1.242978 2.350285 6 1 0 0.320794 1.247807 2.350110 7 6 0 -0.714985 -0.691990 -0.871483 8 1 0 -0.386471 -1.344781 -1.668686 9 6 0 -0.717312 0.691241 -0.872224 10 1 0 -0.387267 1.347479 -1.665729 11 1 0 0.972860 2.446429 0.305690 12 1 0 0.967381 -2.444033 0.306672 13 6 0 2.114743 0.778582 -0.609268 14 1 0 1.938918 1.169139 -1.620661 15 1 0 3.112935 1.141456 -0.327918 16 6 0 2.115950 -0.779351 -0.605617 17 1 0 1.948387 -1.174776 -1.616478 18 1 0 3.112343 -1.139289 -0.314421 19 8 0 -1.779877 -1.146291 -0.097024 20 8 0 -1.782378 1.141972 -0.096273 21 6 0 -2.579042 -0.001556 0.172287 22 1 0 -3.468748 -0.001613 -0.482254 23 1 0 -2.876299 -0.003201 1.224701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382900 0.000000 3 C 2.401989 2.732618 0.000000 4 C 1.411473 2.401741 1.382556 0.000000 5 H 1.087062 2.145678 3.377761 2.167324 0.000000 6 H 2.167388 3.377733 2.145149 1.087106 2.490789 7 C 2.831254 2.297774 3.014370 3.158851 3.427464 8 H 3.466081 2.517092 3.702388 3.977062 4.081272 9 C 3.158111 3.010911 2.304905 2.833943 3.898040 10 H 3.974385 3.699178 2.518339 3.463950 4.830553 11 H 3.385459 3.814217 1.088929 2.134947 4.268816 12 H 2.134808 1.088937 3.814557 3.385201 2.458134 13 C 2.923304 2.559507 1.514533 2.519010 4.009866 14 H 3.843183 3.321855 2.155349 3.386343 4.921249 15 H 3.504451 3.283994 2.129437 3.008762 4.547292 16 C 2.517996 1.514639 2.559553 2.921979 3.491421 17 H 3.387873 2.155880 3.326945 3.845991 4.289829 18 H 3.001881 2.128844 3.278208 3.495881 3.863635 19 O 3.068941 2.929158 3.857309 3.559214 3.223945 20 O 3.555520 3.851149 2.936725 3.071108 4.009898 21 C 3.694581 3.933030 3.939371 3.697487 3.830074 22 H 4.757337 4.846492 4.852596 4.759948 4.888048 23 H 3.739662 4.296332 4.303399 3.743403 3.605343 6 7 8 9 10 6 H 0.000000 7 C 3.900552 0.000000 8 H 4.834508 1.081477 0.000000 9 C 3.430869 1.383234 2.211153 0.000000 10 H 4.079000 2.213066 2.692262 1.081309 0.000000 11 H 2.457954 3.752896 4.485445 2.706445 2.635171 12 H 4.268888 2.699640 2.635016 3.749391 4.483414 13 C 3.492326 3.199797 3.447769 2.845577 2.774852 14 H 4.288536 3.326901 3.424841 2.800733 2.333446 15 H 3.870297 4.279013 4.497207 3.894837 3.752811 16 C 4.008526 2.844734 2.777038 3.203295 3.451570 17 H 4.924610 2.807427 2.341621 3.337946 3.437946 18 H 4.537698 3.893434 3.757387 4.281150 4.500813 19 O 4.016589 1.392900 2.109764 2.259758 3.258695 20 O 3.227898 2.259136 3.256529 1.392703 2.109919 21 C 3.835736 2.245187 3.162406 2.244329 3.162607 22 H 4.893257 2.865542 3.565411 2.864005 3.565977 23 H 3.612890 3.088640 4.046082 3.088781 4.046505 11 12 13 14 15 11 H 0.000000 12 H 4.890465 0.000000 13 C 2.218729 3.541275 0.000000 14 H 2.505108 4.208742 1.098347 0.000000 15 H 2.585409 4.226326 1.098737 1.746501 0.000000 16 C 3.541581 2.218704 1.557937 2.204148 2.181878 17 H 4.214203 2.504374 2.204031 2.343938 2.895080 18 H 4.221292 2.586305 2.181827 2.900350 2.280785 19 O 4.543938 3.065050 4.374425 4.638117 5.406173 20 O 3.074820 4.536846 3.947502 4.021510 4.900791 21 C 4.315835 4.308233 4.821936 4.999716 5.827116 22 H 5.132411 5.125140 5.639167 5.648848 6.681989 23 H 4.654169 4.644817 5.374489 5.714612 6.292201 16 17 18 19 20 16 C 0.000000 17 H 1.098307 0.000000 18 H 1.098703 1.746827 0.000000 19 O 3.945983 4.026102 4.897052 0.000000 20 O 4.375829 4.647252 5.404631 2.288265 0.000000 21 C 4.822142 5.007369 5.824362 1.421834 1.419315 22 H 5.639942 5.657572 6.680811 2.076289 2.073792 23 H 5.373549 5.720357 6.286766 2.062948 2.062294 21 22 23 21 C 0.000000 22 H 1.104536 0.000000 23 H 1.093590 1.806846 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 -0.813508 0.703179 1.468147 2 6 0 -1.099335 1.365701 0.288410 3 6 0 -1.106868 -1.366905 0.285675 4 6 0 -0.816974 -0.708289 1.466203 5 1 0 -0.369435 1.240568 2.302242 6 1 0 -0.376197 -1.250210 2.299171 7 6 0 0.755584 0.691975 -0.888508 8 1 0 0.451256 1.345977 -1.694273 9 6 0 0.756511 -0.691257 -0.890721 10 1 0 0.449197 -1.346285 -1.694291 11 1 0 -0.969274 -2.445926 0.235180 12 1 0 -0.958799 2.444524 0.241766 13 6 0 -2.082125 -0.775879 -0.711005 14 1 0 -1.877124 -1.165528 -1.717243 15 1 0 -3.088509 -1.137999 -0.459446 16 6 0 -2.081837 0.782049 -0.705657 17 1 0 -1.884302 1.178390 -1.710730 18 1 0 -3.085969 1.142728 -0.443399 19 8 0 1.797778 1.144308 -0.082656 20 8 0 1.797904 -1.143956 -0.084380 21 6 0 2.587527 -0.001565 0.208694 22 1 0 3.496041 -0.001742 -0.419480 23 1 0 2.853802 -0.001374 1.269372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528272 0.9987805 0.9273108 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 649.1020634727 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001883 -0.000520 0.000327 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.490583640 A.U. after 11 cycles NFock= 11 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 -0.000072678 0.000000466 -0.000071195 2 6 0.000110886 -0.000084908 0.000114147 3 6 -0.000034166 0.000049432 -0.000066356 4 6 0.000007188 0.000004907 0.000017382 5 1 -0.000000018 -0.000005167 0.000001965 6 1 -0.000000492 -0.000008576 -0.000003469 7 6 0.000015635 -0.000102496 -0.000201674 8 1 0.000048679 -0.000050894 0.000051251 9 6 -0.000080521 0.000012276 0.000170342 10 1 -0.000078718 -0.000038510 -0.000037996 11 1 0.000029690 0.000002618 0.000036077 12 1 -0.000029187 0.000002571 -0.000022144 13 6 0.000021261 -0.000093523 -0.000033871 14 1 0.000019444 -0.000018852 -0.000018496 15 1 0.000005080 -0.000045470 0.000033586 16 6 -0.000016896 0.000135293 -0.000024893 17 1 -0.000006687 0.000028523 -0.000004414 18 1 0.000013934 0.000037008 0.000013138 19 8 -0.000367498 0.000561919 0.000050226 20 8 0.000396054 0.000565124 0.000007167 21 6 -0.000012029 -0.000895619 -0.000016003 22 1 0.000019754 -0.000126034 -0.000002623 23 1 0.000011284 0.000069910 0.000007855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895619 RMS 0.000168053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564798 RMS 0.000071790 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 -0.00014 0.00232 0.00418 0.00554 Eigenvalues --- 0.01343 0.01460 0.01501 0.01624 0.02300 Eigenvalues --- 0.02425 0.02542 0.02878 0.03159 0.03546 Eigenvalues --- 0.03648 0.04083 0.04361 0.04692 0.05165 Eigenvalues --- 0.05199 0.05470 0.06934 0.07231 0.07484 Eigenvalues --- 0.07512 0.07950 0.08547 0.09109 0.09625 Eigenvalues --- 0.09873 0.10349 0.10669 0.11089 0.11813 Eigenvalues --- 0.11869 0.12661 0.14571 0.18625 0.18982 Eigenvalues --- 0.23618 0.25480 0.25787 0.25892 0.28667 Eigenvalues --- 0.29373 0.29891 0.30416 0.31518 0.31910 Eigenvalues --- 0.31923 0.32771 0.33989 0.35270 0.35272 Eigenvalues --- 0.35973 0.36064 0.37691 0.38794 0.39187 Eigenvalues --- 0.41542 0.41591 0.43864 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56739 0.56387 -0.17017 0.16806 0.15660 D63 R13 D33 D3 D56 1 -0.15616 -0.12213 0.11661 -0.11652 0.11430 RFO step: Lambda0=2.140751985D-09 Lambda=-1.43818719D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06117769 RMS(Int)= 0.00225151 Iteration 2 RMS(Cart)= 0.00285992 RMS(Int)= 0.00063918 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00063918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61330 -0.00004 0.00000 0.00166 0.00186 2.61517 R2 2.66730 0.00000 0.00000 0.00052 0.00098 2.66828 R3 2.05425 0.00000 0.00000 -0.00030 -0.00030 2.05395 R4 4.34216 0.00002 0.00000 -0.07383 -0.07383 4.26833 R5 2.05779 0.00000 0.00000 -0.00014 -0.00014 2.05765 R6 2.86225 0.00004 0.00000 0.00122 0.00114 2.86339 R7 2.61265 0.00001 0.00000 -0.00271 -0.00247 2.61019 R8 4.35564 0.00001 0.00000 0.07122 0.07111 4.42675 R9 2.05778 0.00000 0.00000 0.00017 0.00017 2.05794 R10 2.86205 0.00005 0.00000 -0.00142 -0.00155 2.86050 R11 2.05433 -0.00001 0.00000 0.00008 0.00008 2.05441 R12 2.04369 0.00001 0.00000 0.00125 0.00125 2.04495 R13 2.61393 0.00005 0.00000 0.00028 -0.00023 2.61370 R14 2.63220 0.00002 0.00000 0.00905 0.00906 2.64126 R15 2.04338 -0.00002 0.00000 -0.00098 -0.00098 2.04240 R16 2.63183 -0.00004 0.00000 -0.00865 -0.00887 2.62296 R17 2.07557 0.00001 0.00000 0.00149 0.00149 2.07706 R18 2.07631 0.00000 0.00000 -0.00011 -0.00011 2.07620 R19 2.94407 -0.00012 0.00000 -0.00064 -0.00092 2.94315 R20 2.07550 -0.00001 0.00000 -0.00151 -0.00151 2.07399 R21 2.07625 0.00000 0.00000 0.00001 0.00001 2.07626 R22 2.68688 -0.00055 0.00000 -0.02005 -0.01967 2.66721 R23 2.68212 0.00056 0.00000 0.01730 0.01744 2.69955 R24 2.08727 -0.00001 0.00000 0.00082 0.00082 2.08809 R25 2.06659 0.00000 0.00000 -0.00107 -0.00107 2.06552 A1 2.06849 0.00002 0.00000 -0.00593 -0.00665 2.06184 A2 2.09690 -0.00001 0.00000 0.00520 0.00553 2.10244 A3 2.09025 0.00000 0.00000 0.00084 0.00124 2.09149 A4 1.70079 -0.00004 0.00000 0.01771 0.01819 1.71899 A5 2.07659 0.00000 0.00000 -0.00010 0.00001 2.07659 A6 2.10523 -0.00002 0.00000 -0.01890 -0.02042 2.08480 A7 1.73591 -0.00001 0.00000 -0.01470 -0.01455 1.72136 A8 1.64537 0.00003 0.00000 0.03417 0.03391 1.67928 A9 2.02346 0.00003 0.00000 0.00319 0.00378 2.02724 A10 1.69779 -0.00004 0.00000 -0.02320 -0.02274 1.67505 A11 2.07732 0.00000 0.00000 -0.00058 -0.00046 2.07686 A12 2.10719 -0.00002 0.00000 0.01806 0.01648 2.12366 A13 1.73620 0.00002 0.00000 0.01434 0.01460 1.75080 A14 1.64117 0.00005 0.00000 -0.02808 -0.02846 1.61271 A15 2.02365 0.00002 0.00000 -0.00194 -0.00131 2.02235 A16 2.06925 0.00000 0.00000 0.00591 0.00523 2.07448 A17 2.09030 0.00000 0.00000 -0.00075 -0.00039 2.08991 A18 2.09648 0.00000 0.00000 -0.00437 -0.00405 2.09243 A19 1.54794 -0.00001 0.00000 0.02979 0.03027 1.57821 A20 1.86980 0.00000 0.00000 0.01822 0.01690 1.88670 A21 1.78490 0.00000 0.00000 -0.02456 -0.02355 1.76135 A22 2.21896 0.00004 0.00000 -0.00640 -0.00694 2.21202 A23 2.03221 0.00001 0.00000 -0.00155 -0.00141 2.03080 A24 1.90198 -0.00004 0.00000 -0.00696 -0.00706 1.89493 A25 1.86688 -0.00001 0.00000 -0.01823 -0.01932 1.84756 A26 1.54275 0.00004 0.00000 -0.03007 -0.02954 1.51321 A27 1.78618 -0.00003 0.00000 0.00990 0.01058 1.79676 A28 2.22279 -0.00005 0.00000 0.00780 0.00704 2.22983 A29 1.90141 0.00005 0.00000 0.00434 0.00408 1.90549 A30 2.03294 0.00000 0.00000 0.01024 0.01029 2.04323 A31 1.92225 0.00002 0.00000 -0.00579 -0.00469 1.91756 A32 1.88654 0.00000 0.00000 0.00983 0.01092 1.89746 A33 1.96910 0.00001 0.00000 -0.00148 -0.00499 1.96411 A34 1.83774 0.00001 0.00000 -0.00468 -0.00521 1.83253 A35 1.93678 -0.00002 0.00000 0.00192 0.00278 1.93956 A36 1.90600 -0.00003 0.00000 0.00030 0.00152 1.90751 A37 1.96894 0.00003 0.00000 0.00117 -0.00247 1.96647 A38 1.92290 0.00001 0.00000 0.00654 0.00778 1.93068 A39 1.88565 0.00000 0.00000 -0.01022 -0.00921 1.87644 A40 1.93666 -0.00003 0.00000 -0.00177 -0.00077 1.93589 A41 1.90596 -0.00003 0.00000 -0.00095 0.00017 1.90613 A42 1.83832 0.00002 0.00000 0.00514 0.00460 1.84292 A43 1.84671 0.00014 0.00000 -0.00090 -0.00169 1.84503 A44 1.84827 -0.00018 0.00000 -0.01418 -0.01538 1.83289 A45 1.87270 0.00003 0.00000 -0.00236 -0.00284 1.86986 A46 1.91820 -0.00012 0.00000 0.00220 0.00235 1.92055 A47 1.91118 0.00005 0.00000 0.00858 0.00863 1.91981 A48 1.91776 0.00010 0.00000 0.00306 0.00324 1.92100 A49 1.91333 -0.00008 0.00000 -0.01272 -0.01266 1.90067 A50 1.92979 0.00001 0.00000 0.00112 0.00109 1.93088 D1 -1.15263 -0.00003 0.00000 -0.02011 -0.01980 -1.17243 D2 -2.98840 0.00000 0.00000 -0.01356 -0.01375 -3.00215 D3 0.58362 -0.00003 0.00000 0.02702 0.02633 0.60995 D4 1.73845 -0.00001 0.00000 -0.01953 -0.01911 1.71934 D5 -0.09733 0.00002 0.00000 -0.01298 -0.01306 -0.11039 D6 -2.80849 -0.00001 0.00000 0.02760 0.02702 -2.78147 D7 -0.00086 0.00001 0.00000 0.01912 0.01908 0.01822 D8 2.89283 0.00002 0.00000 0.02201 0.02211 2.91494 D9 -2.89291 -0.00001 0.00000 0.01790 0.01775 -2.87516 D10 0.00078 0.00000 0.00000 0.02078 0.02078 0.02156 D11 -3.04253 0.00003 0.00000 -0.04854 -0.04836 -3.09089 D12 0.99489 -0.00001 0.00000 -0.05688 -0.05721 0.93768 D13 -1.00411 0.00004 0.00000 -0.04529 -0.04521 -1.04932 D14 -0.92822 0.00002 0.00000 -0.04753 -0.04721 -0.97543 D15 3.10920 -0.00002 0.00000 -0.05586 -0.05606 3.05313 D16 1.11020 0.00003 0.00000 -0.04427 -0.04406 1.06614 D17 1.11728 0.00005 0.00000 -0.03903 -0.03833 1.07896 D18 -1.12848 0.00001 0.00000 -0.04736 -0.04718 -1.17566 D19 -3.12748 0.00006 0.00000 -0.03577 -0.03518 3.12053 D20 -0.55641 0.00002 0.00000 -0.12315 -0.12303 -0.67943 D21 -2.73130 0.00003 0.00000 -0.12669 -0.12616 -2.85745 D22 1.55222 0.00000 0.00000 -0.13059 -0.13058 1.42164 D23 1.21093 -0.00001 0.00000 -0.08482 -0.08538 1.12555 D24 -0.96396 -0.00001 0.00000 -0.08836 -0.08850 -1.05247 D25 -2.96363 -0.00003 0.00000 -0.09226 -0.09293 -3.05656 D26 3.00315 -0.00001 0.00000 -0.08318 -0.08338 2.91977 D27 0.82825 0.00000 0.00000 -0.08672 -0.08650 0.74175 D28 -1.17141 -0.00003 0.00000 -0.09063 -0.09093 -1.26234 D29 1.15117 0.00003 0.00000 -0.01666 -0.01705 1.13412 D30 -1.74162 0.00002 0.00000 -0.02010 -0.02062 -1.76224 D31 2.98567 0.00002 0.00000 -0.01406 -0.01380 2.97187 D32 0.09288 0.00001 0.00000 -0.01750 -0.01737 0.07551 D33 -0.57867 0.00000 0.00000 0.02700 0.02768 -0.55099 D34 2.81172 0.00000 0.00000 0.02356 0.02412 2.83584 D35 -0.99759 -0.00003 0.00000 -0.05919 -0.05883 -1.05642 D36 3.03830 0.00001 0.00000 -0.05261 -0.05268 2.98562 D37 1.00023 0.00001 0.00000 -0.05697 -0.05716 0.94307 D38 -3.11191 -0.00002 0.00000 -0.05586 -0.05564 3.11563 D39 0.92398 0.00002 0.00000 -0.04928 -0.04949 0.87448 D40 -1.11410 0.00002 0.00000 -0.05364 -0.05397 -1.16807 D41 1.12647 -0.00005 0.00000 -0.04994 -0.05013 1.07634 D42 -1.12083 -0.00001 0.00000 -0.04337 -0.04398 -1.16481 D43 3.12428 -0.00001 0.00000 -0.04772 -0.04846 3.07582 D44 2.71953 -0.00001 0.00000 -0.12597 -0.12646 2.59307 D45 -1.56452 0.00002 0.00000 -0.12915 -0.12913 -1.69365 D46 0.54486 -0.00001 0.00000 -0.12297 -0.12290 0.42196 D47 0.95796 0.00002 0.00000 -0.08462 -0.08450 0.87346 D48 2.95710 0.00005 0.00000 -0.08781 -0.08717 2.86993 D49 -1.21671 0.00002 0.00000 -0.08162 -0.08094 -1.29765 D50 -0.83245 -0.00002 0.00000 -0.08599 -0.08617 -0.91862 D51 1.16668 0.00000 0.00000 -0.08917 -0.08884 1.07784 D52 -3.00712 -0.00002 0.00000 -0.08299 -0.08261 -3.08974 D53 0.00165 0.00003 0.00000 0.06841 0.06837 0.07002 D54 1.76970 0.00004 0.00000 0.01641 0.01596 1.78566 D55 -1.91707 0.00004 0.00000 0.06376 0.06365 -1.85342 D56 -1.77401 0.00003 0.00000 0.01625 0.01673 -1.75728 D57 -0.00596 0.00005 0.00000 -0.03575 -0.03568 -0.04164 D58 2.59046 0.00004 0.00000 0.01159 0.01200 2.60246 D59 1.92053 0.00001 0.00000 0.04571 0.04604 1.96657 D60 -2.59461 0.00003 0.00000 -0.00629 -0.00637 -2.60098 D61 0.00182 0.00002 0.00000 0.04106 0.04131 0.04313 D62 2.15921 0.00001 0.00000 0.00946 0.00884 2.16805 D63 -2.47110 0.00000 0.00000 0.03052 0.03094 -2.44016 D64 0.18394 0.00003 0.00000 0.00311 0.00334 0.18727 D65 -2.15959 0.00003 0.00000 -0.05047 -0.04936 -2.20895 D66 -0.18722 0.00003 0.00000 -0.06469 -0.06461 -0.25183 D67 2.47581 0.00001 0.00000 -0.02375 -0.02357 2.45225 D68 0.00693 -0.00001 0.00000 0.15819 0.15803 0.16496 D69 2.17428 0.00001 0.00000 0.16633 0.16584 2.34012 D70 -2.09007 0.00000 0.00000 0.17099 0.17110 -1.91898 D71 -2.15978 -0.00002 0.00000 0.16545 0.16579 -1.99398 D72 0.00757 -0.00001 0.00000 0.17359 0.17361 0.18118 D73 2.02641 -0.00002 0.00000 0.17826 0.17886 2.20527 D74 2.10518 -0.00001 0.00000 0.16987 0.16963 2.27481 D75 -2.01066 0.00000 0.00000 0.17800 0.17745 -1.83321 D76 0.00818 -0.00001 0.00000 0.18267 0.18270 0.19088 D77 -0.29820 -0.00002 0.00000 -0.04359 -0.04375 -0.34195 D78 1.78646 0.00006 0.00000 -0.04008 -0.04021 1.74624 D79 -2.37364 0.00003 0.00000 -0.03176 -0.03171 -2.40535 D80 0.29947 0.00000 0.00000 0.06692 0.06701 0.36647 D81 -1.78547 0.00007 0.00000 0.06396 0.06404 -1.72143 D82 2.37352 0.00003 0.00000 0.06880 0.06876 2.44228 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.295333 0.001800 NO RMS Displacement 0.061174 0.001200 NO Predicted change in Energy=-4.987516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761347 -0.694699 1.524997 2 6 0 1.062531 -1.354020 0.346131 3 6 0 1.160023 1.375484 0.367578 4 6 0 0.824224 0.715864 1.533766 5 1 0 0.267190 -1.218993 2.338805 6 1 0 0.395357 1.269703 2.365164 7 6 0 -0.700355 -0.660248 -0.883769 8 1 0 -0.371779 -1.271368 -1.714188 9 6 0 -0.739127 0.721559 -0.837865 10 1 0 -0.418872 1.418298 -1.599507 11 1 0 1.054822 2.458558 0.324658 12 1 0 0.892624 -2.427745 0.283930 13 6 0 2.096283 0.761896 -0.651371 14 1 0 1.822298 1.098972 -1.661029 15 1 0 3.107517 1.157568 -0.484201 16 6 0 2.131980 -0.792962 -0.568990 17 1 0 2.058814 -1.240111 -1.568604 18 1 0 3.106161 -1.111812 -0.173432 19 8 0 -1.764006 -1.160777 -0.127679 20 8 0 -1.782806 1.121295 -0.014747 21 6 0 -2.583068 -0.048645 0.162880 22 1 0 -3.447324 -0.024844 -0.525200 23 1 0 -2.919185 -0.093287 1.201983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383887 0.000000 3 C 2.405040 2.731329 0.000000 4 C 1.411991 2.398268 1.381251 0.000000 5 H 1.086904 2.149779 3.378490 2.168421 0.000000 6 H 2.167649 3.377209 2.141554 1.087146 2.492133 7 C 2.817785 2.258704 3.028378 3.172145 3.410766 8 H 3.479776 2.511771 3.699458 3.991081 4.103386 9 C 3.136930 2.992633 2.342537 2.840552 3.856119 10 H 3.952239 3.696730 2.522729 3.443269 4.789184 11 H 3.386734 3.812646 1.089017 2.133565 4.266326 12 H 2.135633 1.088863 3.813535 3.383644 2.464703 13 C 2.939439 2.557490 1.513713 2.528849 4.026246 14 H 3.807051 3.259311 2.151817 3.368923 4.877499 15 H 3.601705 3.343575 2.136761 3.079078 4.656701 16 C 2.504610 1.515240 2.554216 2.899718 3.480548 17 H 3.398715 2.161427 3.376087 3.869723 4.298629 18 H 2.925200 2.122506 3.204183 3.385582 3.792437 19 O 3.053846 2.872482 3.902287 3.602932 3.195730 20 O 3.484446 3.788583 2.978426 3.059228 3.901107 21 C 3.668496 3.876594 4.010084 3.751459 3.772047 22 H 4.729157 4.781707 4.897511 4.799387 4.840055 23 H 3.743307 4.263332 4.415139 3.844206 3.565468 6 7 8 9 10 6 H 0.000000 7 C 3.934573 0.000000 8 H 4.866894 1.082140 0.000000 9 C 3.441935 1.383113 2.207860 0.000000 10 H 4.050144 2.216273 2.692521 1.080789 0.000000 11 H 2.451926 3.777286 4.483796 2.754428 2.637484 12 H 4.271993 2.650500 2.632185 3.720101 4.478772 13 C 3.500071 3.146059 3.369729 2.841823 2.766917 14 H 4.274991 3.172187 3.230373 2.716788 2.264641 15 H 3.935387 4.238395 4.417929 3.887396 3.707735 16 C 3.984935 2.852862 2.794487 3.257196 3.529657 17 H 4.953866 2.901423 2.435149 3.494367 3.634146 18 H 4.411864 3.898468 3.807289 4.311492 4.567385 19 O 4.096871 1.397696 2.113655 2.257860 3.259953 20 O 3.229613 2.258494 3.256368 1.388012 2.111869 21 C 3.931808 2.239228 3.147736 2.234910 3.153042 22 H 4.979584 2.842209 3.525124 2.826519 3.522545 23 H 3.767880 3.097582 4.047371 3.094772 4.047815 11 12 13 14 15 11 H 0.000000 12 H 4.889164 0.000000 13 C 2.217190 3.535166 0.000000 14 H 2.525954 4.133388 1.099135 0.000000 15 H 2.561324 4.283719 1.098679 1.743600 0.000000 16 C 3.539951 2.221709 1.557448 2.206324 2.182528 17 H 4.274645 2.490454 2.202443 2.352826 2.832767 18 H 4.147726 2.615455 2.181528 2.957839 2.290560 19 O 4.609771 2.971921 4.344279 4.507683 5.406807 20 O 3.155249 4.454528 3.947377 3.963271 4.912937 21 C 4.421140 4.213693 4.818330 4.904174 5.852898 22 H 5.211417 5.026308 5.600577 5.506541 6.660760 23 H 4.803576 4.563157 5.414903 5.665685 6.381927 16 17 18 19 20 16 C 0.000000 17 H 1.097508 0.000000 18 H 1.098708 1.749257 0.000000 19 O 3.938115 4.086137 4.870628 0.000000 20 O 4.392848 4.769565 5.377169 2.284943 0.000000 21 C 4.829216 5.095557 5.797479 1.411427 1.428542 22 H 5.632101 5.734381 6.652324 2.069282 2.084423 23 H 5.398163 5.811354 6.263702 2.059606 2.060826 21 22 23 21 C 0.000000 22 H 1.104970 0.000000 23 H 1.093025 1.807423 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 -0.775779 0.639211 1.489772 2 6 0 -1.035790 1.353573 0.333389 3 6 0 -1.172313 -1.372486 0.232770 4 6 0 -0.858759 -0.769281 1.435135 5 1 0 -0.296361 1.120103 2.338455 6 1 0 -0.460283 -1.365147 2.252477 7 6 0 0.749605 0.686978 -0.878948 8 1 0 0.452154 1.338492 -1.690169 9 6 0 0.767633 -0.695950 -0.892570 10 1 0 0.458201 -1.354022 -1.692132 11 1 0 -1.081283 -2.454158 0.145262 12 1 0 -0.849141 2.426266 0.322733 13 6 0 -2.072057 -0.701053 -0.782595 14 1 0 -1.775774 -0.998154 -1.798492 15 1 0 -3.092905 -1.088121 -0.659538 16 6 0 -2.088024 0.849132 -0.633201 17 1 0 -1.981676 1.338055 -1.610017 18 1 0 -3.067905 1.165356 -0.249803 19 8 0 1.799471 1.137941 -0.073984 20 8 0 1.783033 -1.146903 -0.060596 21 6 0 2.594647 0.001877 0.189040 22 1 0 3.476691 -0.005241 -0.476472 23 1 0 2.903266 -0.003735 1.237576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9597000 0.9998762 0.9279175 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 649.5561178347 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 -0.018220 0.000079 0.006220 Ang= -2.21 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) = -500.490287317 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294309 0.000480574 0.000034767 2 6 0.000528838 -0.000657679 0.000430540 3 6 -0.000077214 0.000470765 -0.000155294 4 6 0.000237932 -0.000398133 0.000322517 5 1 -0.000056681 0.000052187 -0.000041353 6 1 -0.000146047 -0.000022316 -0.000055500 7 6 -0.000346412 -0.000074398 -0.000163658 8 1 -0.000035043 -0.000039207 0.000127662 9 6 0.001909054 0.000921055 -0.000315388 10 1 -0.000147143 0.000152525 -0.000005439 11 1 -0.000004940 0.000021720 0.000053764 12 1 0.000077844 -0.000015226 0.000040575 13 6 0.000109084 -0.000645532 -0.000232871 14 1 0.000238596 -0.000128644 -0.000101719 15 1 0.000082314 -0.000260743 0.000415648 16 6 -0.000144041 0.000734381 -0.000373333 17 1 -0.000280647 0.000190547 -0.000144438 18 1 0.000141933 0.000156548 -0.000171623 19 8 0.001439647 -0.002968451 -0.000508815 20 8 -0.003041042 -0.002920675 -0.000956953 21 6 -0.000411415 0.004531898 0.001902031 22 1 0.000343464 0.000891275 -0.000182589 23 1 -0.000123772 -0.000472472 0.000081469 ------------------------------------------------------------------- Cartesian Forces: Max 0.004531898 RMS 0.000960952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003224867 RMS 0.000416532 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03879 0.00060 0.00252 0.00418 0.00553 Eigenvalues --- 0.01343 0.01460 0.01500 0.01624 0.02301 Eigenvalues --- 0.02425 0.02542 0.02877 0.03159 0.03545 Eigenvalues --- 0.03643 0.04081 0.04361 0.04690 0.05162 Eigenvalues --- 0.05196 0.05467 0.06930 0.07225 0.07482 Eigenvalues --- 0.07511 0.07949 0.08545 0.09095 0.09622 Eigenvalues --- 0.09893 0.10342 0.10668 0.11098 0.11810 Eigenvalues --- 0.11869 0.12634 0.14551 0.18542 0.18969 Eigenvalues --- 0.23555 0.25451 0.25666 0.25826 0.28632 Eigenvalues --- 0.29204 0.29886 0.30410 0.31512 0.31873 Eigenvalues --- 0.31911 0.32771 0.33988 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37626 0.38794 0.39169 Eigenvalues --- 0.41521 0.41532 0.43856 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56815 0.56296 -0.17101 0.16743 -0.15749 D67 R13 D33 D54 D3 1 0.15518 -0.12182 0.11796 -0.11548 -0.11511 RFO step: Lambda0=5.069804487D-07 Lambda=-4.69028770D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03678445 RMS(Int)= 0.00084155 Iteration 2 RMS(Cart)= 0.00107267 RMS(Int)= 0.00025139 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00025139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61517 0.00021 0.00000 -0.00133 -0.00126 2.61391 R2 2.66828 -0.00024 0.00000 -0.00160 -0.00140 2.66688 R3 2.05395 -0.00003 0.00000 0.00026 0.00026 2.05421 R4 4.26833 0.00018 0.00000 0.05751 0.05753 4.32586 R5 2.05765 0.00000 0.00000 -0.00004 -0.00004 2.05761 R6 2.86339 0.00038 0.00000 -0.00043 -0.00047 2.86292 R7 2.61019 0.00029 0.00000 0.00264 0.00276 2.61294 R8 4.42675 0.00014 0.00000 -0.05630 -0.05637 4.37038 R9 2.05794 0.00002 0.00000 -0.00004 -0.00004 2.05790 R10 2.86050 0.00037 0.00000 0.00182 0.00176 2.86227 R11 2.05441 0.00000 0.00000 -0.00008 -0.00008 2.05433 R12 2.04495 -0.00009 0.00000 -0.00109 -0.00109 2.04386 R13 2.61370 0.00046 0.00000 0.00143 0.00128 2.61499 R14 2.64126 0.00060 0.00000 -0.00692 -0.00688 2.63438 R15 2.04240 0.00006 0.00000 0.00089 0.00089 2.04328 R16 2.62296 0.00090 0.00000 0.00682 0.00674 2.62970 R17 2.07706 -0.00001 0.00000 -0.00090 -0.00090 2.07617 R18 2.07620 0.00005 0.00000 0.00003 0.00003 2.07623 R19 2.94315 -0.00068 0.00000 -0.00063 -0.00074 2.94241 R20 2.07399 0.00007 0.00000 0.00093 0.00093 2.07492 R21 2.07626 0.00002 0.00000 0.00013 0.00013 2.07639 R22 2.66721 0.00322 0.00000 0.01770 0.01783 2.68504 R23 2.69955 -0.00270 0.00000 -0.01584 -0.01585 2.68370 R24 2.08809 -0.00013 0.00000 -0.00085 -0.00085 2.08724 R25 2.06552 0.00013 0.00000 0.00088 0.00088 2.06640 A1 2.06184 0.00004 0.00000 0.00542 0.00517 2.06701 A2 2.10244 0.00000 0.00000 -0.00382 -0.00370 2.09873 A3 2.09149 -0.00003 0.00000 -0.00112 -0.00097 2.09052 A4 1.71899 -0.00004 0.00000 -0.01395 -0.01374 1.70525 A5 2.07659 0.00003 0.00000 0.00090 0.00094 2.07753 A6 2.08480 -0.00007 0.00000 0.01380 0.01311 2.09791 A7 1.72136 0.00002 0.00000 0.00868 0.00870 1.73005 A8 1.67928 -0.00011 0.00000 -0.02280 -0.02280 1.65648 A9 2.02724 0.00010 0.00000 -0.00179 -0.00161 2.02563 A10 1.67505 0.00001 0.00000 0.01531 0.01550 1.69054 A11 2.07686 -0.00001 0.00000 -0.00030 -0.00031 2.07655 A12 2.12366 -0.00014 0.00000 -0.00986 -0.01049 2.11317 A13 1.75080 0.00002 0.00000 -0.00760 -0.00750 1.74329 A14 1.61271 -0.00002 0.00000 0.01941 0.01926 1.63196 A15 2.02235 0.00015 0.00000 -0.00015 0.00003 2.02238 A16 2.07448 0.00006 0.00000 -0.00337 -0.00358 2.07090 A17 2.08991 -0.00004 0.00000 -0.00004 0.00007 2.08998 A18 2.09243 -0.00003 0.00000 0.00216 0.00226 2.09469 A19 1.57821 -0.00005 0.00000 -0.02145 -0.02127 1.55694 A20 1.88670 -0.00003 0.00000 -0.01287 -0.01334 1.87336 A21 1.76135 0.00008 0.00000 0.01430 0.01477 1.77611 A22 2.21202 -0.00007 0.00000 0.00606 0.00579 2.21781 A23 2.03080 -0.00001 0.00000 -0.00008 -0.00006 2.03074 A24 1.89493 0.00008 0.00000 0.00690 0.00679 1.90172 A25 1.84756 -0.00005 0.00000 0.01564 0.01532 1.86287 A26 1.51321 0.00001 0.00000 0.02252 0.02271 1.53593 A27 1.79676 0.00046 0.00000 -0.00186 -0.00165 1.79511 A28 2.22983 0.00019 0.00000 -0.00524 -0.00575 2.22408 A29 1.90549 -0.00043 0.00000 -0.00424 -0.00449 1.90100 A30 2.04323 0.00008 0.00000 -0.00930 -0.00938 2.03385 A31 1.91756 0.00008 0.00000 0.00244 0.00285 1.92041 A32 1.89746 0.00002 0.00000 -0.00758 -0.00718 1.89029 A33 1.96411 0.00009 0.00000 0.00541 0.00411 1.96822 A34 1.83253 0.00011 0.00000 0.00430 0.00411 1.83664 A35 1.93956 -0.00012 0.00000 -0.00261 -0.00228 1.93728 A36 1.90751 -0.00018 0.00000 -0.00228 -0.00184 1.90568 A37 1.96647 0.00016 0.00000 0.00413 0.00283 1.96930 A38 1.93068 0.00005 0.00000 -0.00497 -0.00453 1.92615 A39 1.87644 0.00003 0.00000 0.00497 0.00533 1.88177 A40 1.93589 -0.00010 0.00000 -0.00019 0.00017 1.93607 A41 1.90613 -0.00024 0.00000 -0.00194 -0.00154 1.90459 A42 1.84292 0.00009 0.00000 -0.00223 -0.00242 1.84050 A43 1.84503 -0.00049 0.00000 0.00156 0.00108 1.84610 A44 1.83289 0.00125 0.00000 0.01503 0.01435 1.84724 A45 1.86986 -0.00021 0.00000 0.00310 0.00270 1.87256 A46 1.92055 0.00046 0.00000 -0.00236 -0.00227 1.91828 A47 1.91981 -0.00008 0.00000 -0.00737 -0.00730 1.91252 A48 1.92100 -0.00106 0.00000 -0.00440 -0.00426 1.91674 A49 1.90067 0.00073 0.00000 0.01162 0.01169 1.91236 A50 1.93088 0.00015 0.00000 -0.00038 -0.00040 1.93048 D1 -1.17243 -0.00005 0.00000 0.01136 0.01142 -1.16101 D2 -3.00215 -0.00006 0.00000 0.00937 0.00928 -2.99287 D3 0.60995 -0.00022 0.00000 -0.02028 -0.02054 0.58941 D4 1.71934 -0.00001 0.00000 0.01340 0.01352 1.73286 D5 -0.11039 -0.00002 0.00000 0.01141 0.01138 -0.09901 D6 -2.78147 -0.00018 0.00000 -0.01824 -0.01844 -2.79991 D7 0.01822 0.00002 0.00000 -0.00613 -0.00614 0.01208 D8 2.91494 -0.00001 0.00000 -0.01154 -0.01148 2.90346 D9 -2.87516 -0.00003 0.00000 -0.00775 -0.00782 -2.88298 D10 0.02156 -0.00005 0.00000 -0.01316 -0.01316 0.00839 D11 -3.09089 -0.00002 0.00000 0.02572 0.02584 -3.06505 D12 0.93768 0.00008 0.00000 0.03186 0.03168 0.96935 D13 -1.04932 -0.00004 0.00000 0.02244 0.02247 -1.02684 D14 -0.97543 0.00000 0.00000 0.02524 0.02540 -0.95003 D15 3.05313 0.00010 0.00000 0.03138 0.03123 3.08437 D16 1.06614 -0.00001 0.00000 0.02196 0.02203 1.08817 D17 1.07896 0.00008 0.00000 0.01995 0.02023 1.09919 D18 -1.17566 0.00019 0.00000 0.02608 0.02606 -1.14960 D19 3.12053 0.00007 0.00000 0.01667 0.01686 3.13739 D20 -0.67943 0.00024 0.00000 0.07656 0.07658 -0.60286 D21 -2.85745 0.00022 0.00000 0.07753 0.07772 -2.77973 D22 1.42164 0.00006 0.00000 0.07999 0.07999 1.50163 D23 1.12555 0.00012 0.00000 0.04975 0.04953 1.17508 D24 -1.05247 0.00009 0.00000 0.05073 0.05068 -1.00179 D25 -3.05656 -0.00006 0.00000 0.05318 0.05294 -3.00361 D26 2.91977 0.00010 0.00000 0.04717 0.04709 2.96686 D27 0.74175 0.00008 0.00000 0.04815 0.04824 0.78999 D28 -1.26234 -0.00008 0.00000 0.05061 0.05051 -1.21183 D29 1.13412 0.00003 0.00000 0.01033 0.01019 1.14431 D30 -1.76224 0.00005 0.00000 0.01606 0.01586 -1.74637 D31 2.97187 0.00005 0.00000 0.01057 0.01067 2.98254 D32 0.07551 0.00008 0.00000 0.01630 0.01635 0.09186 D33 -0.55099 0.00007 0.00000 -0.02069 -0.02041 -0.57139 D34 2.83584 0.00010 0.00000 -0.01496 -0.01473 2.82111 D35 -1.05642 0.00015 0.00000 0.03241 0.03257 -1.02385 D36 2.98562 -0.00004 0.00000 0.02841 0.02833 3.01395 D37 0.94307 -0.00015 0.00000 0.03291 0.03278 0.97585 D38 3.11563 0.00016 0.00000 0.03027 0.03041 -3.13715 D39 0.87448 -0.00003 0.00000 0.02627 0.02617 0.90066 D40 -1.16807 -0.00014 0.00000 0.03078 0.03062 -1.13745 D41 1.07634 0.00001 0.00000 0.02711 0.02713 1.10347 D42 -1.16481 -0.00019 0.00000 0.02311 0.02290 -1.14191 D43 3.07582 -0.00029 0.00000 0.02762 0.02735 3.10317 D44 2.59307 -0.00003 0.00000 0.07772 0.07752 2.67059 D45 -1.69365 0.00015 0.00000 0.07998 0.07997 -1.61368 D46 0.42196 0.00000 0.00000 0.07537 0.07536 0.49731 D47 0.87346 0.00000 0.00000 0.04871 0.04875 0.92221 D48 2.86993 0.00018 0.00000 0.05097 0.05120 2.92113 D49 -1.29765 0.00003 0.00000 0.04636 0.04659 -1.25107 D50 -0.91862 -0.00004 0.00000 0.04743 0.04737 -0.87125 D51 1.07784 0.00014 0.00000 0.04969 0.04983 1.12767 D52 -3.08974 -0.00001 0.00000 0.04508 0.04521 -3.04453 D53 0.07002 -0.00010 0.00000 -0.03814 -0.03814 0.03188 D54 1.78566 -0.00005 0.00000 0.00253 0.00236 1.78803 D55 -1.85342 -0.00043 0.00000 -0.04161 -0.04158 -1.89499 D56 -1.75728 0.00002 0.00000 -0.00123 -0.00102 -1.75830 D57 -0.04164 0.00008 0.00000 0.03945 0.03949 -0.00216 D58 2.60246 -0.00030 0.00000 -0.00470 -0.00445 2.59801 D59 1.96657 0.00001 0.00000 -0.02451 -0.02433 1.94224 D60 -2.60098 0.00007 0.00000 0.01616 0.01618 -2.58480 D61 0.04313 -0.00031 0.00000 -0.02798 -0.02776 0.01536 D62 2.16805 -0.00028 0.00000 -0.01555 -0.01568 2.15237 D63 -2.44016 -0.00030 0.00000 -0.03266 -0.03238 -2.47255 D64 0.18727 -0.00032 0.00000 -0.01011 -0.00999 0.17728 D65 -2.20895 0.00018 0.00000 0.03492 0.03539 -2.17356 D66 -0.25183 0.00018 0.00000 0.05004 0.05014 -0.20169 D67 2.45225 -0.00010 0.00000 0.01234 0.01257 2.46482 D68 0.16496 -0.00015 0.00000 -0.09591 -0.09596 0.06900 D69 2.34012 -0.00004 0.00000 -0.09949 -0.09966 2.24046 D70 -1.91898 -0.00013 0.00000 -0.10346 -0.10342 -2.02239 D71 -1.99398 -0.00023 0.00000 -0.10115 -0.10102 -2.09501 D72 0.18118 -0.00012 0.00000 -0.10474 -0.10473 0.07645 D73 2.20527 -0.00021 0.00000 -0.10870 -0.10848 2.09679 D74 2.27481 -0.00019 0.00000 -0.10353 -0.10362 2.17119 D75 -1.83321 -0.00008 0.00000 -0.10712 -0.10733 -1.94054 D76 0.19088 -0.00016 0.00000 -0.11109 -0.11108 0.07980 D77 -0.34195 0.00046 0.00000 0.04152 0.04145 -0.30051 D78 1.74624 -0.00068 0.00000 0.03675 0.03664 1.78288 D79 -2.40535 -0.00025 0.00000 0.02985 0.02990 -2.37545 D80 0.36647 -0.00043 0.00000 -0.05647 -0.05648 0.31000 D81 -1.72143 -0.00027 0.00000 -0.05300 -0.05295 -1.77439 D82 2.44228 -0.00025 0.00000 -0.05719 -0.05724 2.38503 Item Value Threshold Converged? Maximum Force 0.003225 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.180882 0.001800 NO RMS Displacement 0.036751 0.001200 NO Predicted change in Energy=-2.845682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772545 -0.700282 1.527892 2 6 0 1.090095 -1.362686 0.355851 3 6 0 1.126901 1.369928 0.360173 4 6 0 0.799270 0.710712 1.530634 5 1 0 0.292502 -1.232740 2.345024 6 1 0 0.346378 1.257174 2.354079 7 6 0 -0.709901 -0.677363 -0.881299 8 1 0 -0.376389 -1.312556 -1.690670 9 6 0 -0.723521 0.706167 -0.858011 10 1 0 -0.402830 1.379807 -1.640626 11 1 0 1.004740 2.450958 0.311570 12 1 0 0.938373 -2.439439 0.299635 13 6 0 2.107265 0.770500 -0.626602 14 1 0 1.893453 1.137741 -1.639751 15 1 0 3.111098 1.148322 -0.388483 16 6 0 2.124165 -0.786017 -0.589323 17 1 0 1.996193 -1.203875 -1.596605 18 1 0 3.113369 -1.127370 -0.254256 19 8 0 -1.776060 -1.153715 -0.119862 20 8 0 -1.785013 1.133674 -0.066204 21 6 0 -2.579813 -0.018921 0.171804 22 1 0 -3.465589 -0.005800 -0.487891 23 1 0 -2.882582 -0.044534 1.222230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383219 0.000000 3 C 2.403103 2.732866 0.000000 4 C 1.411250 2.400766 1.382710 0.000000 5 H 1.087041 2.147056 3.377830 2.167269 0.000000 6 H 2.166988 3.377824 2.144200 1.087103 2.490513 7 C 2.828846 2.289147 3.017697 3.165717 3.423802 8 H 3.471897 2.518202 3.696155 3.981531 4.091530 9 C 3.147831 3.007128 2.312707 2.832761 3.879574 10 H 3.968348 3.706214 2.518606 3.456822 4.816046 11 H 3.385803 3.814856 1.088995 2.134663 4.267534 12 H 2.135599 1.088842 3.814510 3.384991 2.461075 13 C 2.930277 2.559363 1.514646 2.523508 4.017076 14 H 3.829977 3.298477 2.154347 3.380966 4.905167 15 H 3.543820 3.308119 2.132283 3.036291 4.591949 16 C 2.513329 1.514993 2.558159 2.913720 3.487828 17 H 3.393141 2.158315 3.348002 3.857188 4.294164 18 H 2.972862 2.126321 3.249627 3.452453 3.837271 19 O 3.068563 2.912871 3.876389 3.582254 3.218829 20 O 3.527838 3.830952 2.952433 3.067133 3.966108 21 C 3.679882 3.912519 3.962842 3.714429 3.800848 22 H 4.744204 4.827764 4.868553 4.772510 4.863542 23 H 3.726041 4.274377 4.338179 3.771146 3.571226 6 7 8 9 10 6 H 0.000000 7 C 3.914822 0.000000 8 H 4.846225 1.081564 0.000000 9 C 3.430134 1.383792 2.211122 0.000000 10 H 4.066205 2.214231 2.692958 1.081259 0.000000 11 H 2.455688 3.761558 4.481129 2.720129 2.634329 12 H 4.270380 2.686322 2.638140 3.741239 4.488885 13 C 3.496003 3.177673 3.411730 2.840958 2.774902 14 H 4.284669 3.263021 3.340469 2.765127 2.309007 15 H 3.895789 4.263335 4.462531 3.888479 3.737532 16 C 3.999846 2.851138 2.782622 3.226163 3.490235 17 H 4.938275 2.848126 2.376932 3.404501 3.525999 18 H 4.488396 3.900395 3.778358 4.295125 4.535594 19 O 4.054320 1.394056 2.109917 2.260943 3.258408 20 O 3.227360 2.258340 3.256862 1.391576 2.109458 21 C 3.866955 2.244804 3.161863 2.243232 3.159209 22 H 4.919654 2.863492 3.563347 2.857065 3.553758 23 H 3.660834 3.089636 4.046463 3.090711 4.046463 11 12 13 14 15 11 H 0.000000 12 H 4.890862 0.000000 13 C 2.218032 3.539483 0.000000 14 H 2.514359 4.179667 1.098659 0.000000 15 H 2.573651 4.250444 1.098695 1.745980 0.000000 16 C 3.541571 2.220396 1.557055 2.203968 2.180835 17 H 4.240509 2.498266 2.202590 2.344266 2.869740 18 H 4.191766 2.599794 2.180091 2.922074 2.279648 19 O 4.573035 3.032690 4.363440 4.585429 5.408868 20 O 3.108162 4.507528 3.949148 4.000897 4.906728 21 C 4.355325 4.272339 4.819683 4.962833 5.836339 22 H 5.163201 5.092905 5.628374 5.599447 6.677926 23 H 4.708296 4.602873 5.383404 5.692031 6.319929 16 17 18 19 20 16 C 0.000000 17 H 1.097999 0.000000 18 H 1.098778 1.748095 0.000000 19 O 3.945549 4.051319 4.891346 0.000000 20 O 4.386404 4.701466 5.398317 2.288036 0.000000 21 C 4.826507 5.046902 5.815712 1.420861 1.420152 22 H 5.644855 5.700500 6.677963 2.075491 2.073779 23 H 5.375782 5.752595 6.269287 2.062979 2.062255 21 22 23 21 C 0.000000 22 H 1.104522 0.000000 23 H 1.093490 1.807184 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 -0.797466 0.675985 1.478294 2 6 0 -1.077862 1.361809 0.310253 3 6 0 -1.129083 -1.370159 0.262469 4 6 0 -0.831645 -0.734641 1.453910 5 1 0 -0.338231 1.190436 2.318592 6 1 0 -0.405379 -1.298866 2.279586 7 6 0 0.753198 0.689152 -0.887638 8 1 0 0.446323 1.341143 -1.694185 9 6 0 0.758903 -0.694627 -0.889824 10 1 0 0.457225 -1.351792 -1.693717 11 1 0 -1.011242 -2.450789 0.197182 12 1 0 -0.918957 2.438526 0.278514 13 6 0 -2.077646 -0.746909 -0.740498 14 1 0 -1.836844 -1.096545 -1.753820 15 1 0 -3.089848 -1.123282 -0.538209 16 6 0 -2.087457 0.808722 -0.674641 17 1 0 -1.928516 1.244424 -1.669881 18 1 0 -3.084046 1.149508 -0.361608 19 8 0 1.799603 1.145160 -0.087333 20 8 0 1.795040 -1.142844 -0.076187 21 6 0 2.588725 0.000541 0.205888 22 1 0 3.492942 -0.005465 -0.428402 23 1 0 2.861429 0.004943 1.264818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542763 0.9987931 0.9271655 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 649.1465173312 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.010853 -0.000195 -0.004198 Ang= 1.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.490551352 A.U. after 12 cycles NFock= 12 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 0.000015048 -0.000087314 -0.000026516 2 6 -0.000001141 0.000074088 -0.000032092 3 6 -0.000112932 -0.000096400 0.000008383 4 6 0.000029526 0.000117275 -0.000052705 5 1 0.000006277 -0.000004474 -0.000001554 6 1 0.000007407 0.000010354 0.000001154 7 6 0.000068755 0.000064858 -0.000011298 8 1 -0.000002023 0.000010667 -0.000016941 9 6 0.000081786 -0.000230717 -0.000149231 10 1 0.000088787 -0.000042140 -0.000002460 11 1 -0.000059959 -0.000012418 -0.000023296 12 1 0.000051452 -0.000006236 0.000031304 13 6 -0.000058152 0.000135092 0.000007252 14 1 0.000099568 0.000065414 0.000005721 15 1 -0.000027392 -0.000002297 0.000082270 16 6 0.000019340 -0.000115686 0.000094317 17 1 -0.000119201 0.000019894 0.000017692 18 1 0.000011105 -0.000087127 -0.000119463 19 8 -0.000192628 0.000417730 0.000048677 20 8 0.000166835 0.000325722 0.000161496 21 6 -0.000033994 -0.000477573 -0.000092736 22 1 -0.000053013 -0.000138911 0.000042268 23 1 0.000014546 0.000060199 0.000027759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477573 RMS 0.000114677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343881 RMS 0.000056844 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00047 0.00271 0.00418 0.00554 Eigenvalues --- 0.01343 0.01461 0.01500 0.01625 0.02302 Eigenvalues --- 0.02426 0.02542 0.02878 0.03161 0.03549 Eigenvalues --- 0.03648 0.04083 0.04361 0.04692 0.05165 Eigenvalues --- 0.05200 0.05472 0.06934 0.07230 0.07483 Eigenvalues --- 0.07512 0.07950 0.08547 0.09108 0.09625 Eigenvalues --- 0.09925 0.10349 0.10669 0.11112 0.11812 Eigenvalues --- 0.11869 0.12658 0.14568 0.18616 0.18983 Eigenvalues --- 0.23695 0.25478 0.25773 0.25880 0.28663 Eigenvalues --- 0.29373 0.29891 0.30415 0.31517 0.31910 Eigenvalues --- 0.31924 0.32771 0.33990 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37690 0.38794 0.39187 Eigenvalues --- 0.41539 0.41581 0.43863 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56704 0.56420 -0.17039 0.16790 -0.15605 D67 R13 D33 D3 D54 1 0.15602 -0.12210 0.11733 -0.11583 -0.11354 RFO step: Lambda0=1.715294144D-08 Lambda=-9.40652976D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03443701 RMS(Int)= 0.00068365 Iteration 2 RMS(Cart)= 0.00085724 RMS(Int)= 0.00018489 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00018489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61391 -0.00003 0.00000 -0.00094 -0.00091 2.61300 R2 2.66688 0.00007 0.00000 0.00112 0.00118 2.66806 R3 2.05421 0.00000 0.00000 0.00000 0.00000 2.05422 R4 4.32586 -0.00002 0.00000 0.01513 0.01510 4.34096 R5 2.05761 0.00000 0.00000 0.00029 0.00029 2.05790 R6 2.86292 -0.00009 0.00000 -0.00106 -0.00107 2.86186 R7 2.61294 -0.00009 0.00000 -0.00121 -0.00118 2.61176 R8 4.37038 -0.00009 0.00000 -0.01401 -0.01402 4.35637 R9 2.05790 0.00000 0.00000 -0.00023 -0.00023 2.05767 R10 2.86227 -0.00006 0.00000 -0.00063 -0.00063 2.86163 R11 2.05433 0.00000 0.00000 -0.00001 -0.00001 2.05432 R12 2.04386 0.00001 0.00000 -0.00013 -0.00013 2.04373 R13 2.61499 -0.00017 0.00000 -0.00204 -0.00222 2.61277 R14 2.63438 0.00002 0.00000 -0.00117 -0.00121 2.63317 R15 2.04328 0.00000 0.00000 -0.00003 -0.00003 2.04325 R16 2.62970 0.00015 0.00000 0.00320 0.00316 2.63286 R17 2.07617 0.00000 0.00000 -0.00079 -0.00079 2.07537 R18 2.07623 -0.00001 0.00000 0.00011 0.00011 2.07634 R19 2.94241 0.00014 0.00000 0.00248 0.00246 2.94487 R20 2.07492 -0.00001 0.00000 0.00073 0.00073 2.07565 R21 2.07639 0.00000 0.00000 -0.00023 -0.00023 2.07616 R22 2.68504 -0.00034 0.00000 -0.00534 -0.00523 2.67981 R23 2.68370 0.00031 0.00000 0.00481 0.00492 2.68862 R24 2.08724 0.00002 0.00000 0.00022 0.00022 2.08746 R25 2.06640 0.00002 0.00000 0.00026 0.00026 2.06666 A1 2.06701 0.00000 0.00000 0.00176 0.00152 2.06853 A2 2.09873 -0.00001 0.00000 -0.00247 -0.00237 2.09637 A3 2.09052 0.00000 0.00000 -0.00044 -0.00033 2.09019 A4 1.70525 0.00000 0.00000 -0.00570 -0.00559 1.69966 A5 2.07753 -0.00001 0.00000 -0.00181 -0.00178 2.07575 A6 2.09791 0.00002 0.00000 0.00970 0.00938 2.10729 A7 1.73005 0.00002 0.00000 0.00755 0.00765 1.73770 A8 1.65648 -0.00002 0.00000 -0.01308 -0.01327 1.64321 A9 2.02563 -0.00001 0.00000 -0.00297 -0.00273 2.02290 A10 1.69054 0.00002 0.00000 0.00800 0.00810 1.69865 A11 2.07655 -0.00001 0.00000 0.00115 0.00120 2.07775 A12 2.11317 0.00002 0.00000 -0.00764 -0.00800 2.10518 A13 1.74329 0.00000 0.00000 -0.00976 -0.00967 1.73363 A14 1.63196 -0.00002 0.00000 0.01220 0.01204 1.64401 A15 2.02238 -0.00001 0.00000 0.00211 0.00236 2.02474 A16 2.07090 -0.00001 0.00000 -0.00164 -0.00188 2.06901 A17 2.08998 0.00001 0.00000 0.00038 0.00049 2.09047 A18 2.09469 0.00000 0.00000 0.00239 0.00250 2.09719 A19 1.55694 0.00000 0.00000 -0.01094 -0.01075 1.54618 A20 1.87336 0.00000 0.00000 -0.00250 -0.00294 1.87042 A21 1.77611 -0.00002 0.00000 0.00998 0.01022 1.78634 A22 2.21781 0.00000 0.00000 0.00239 0.00231 2.22013 A23 2.03074 0.00003 0.00000 0.00283 0.00287 2.03360 A24 1.90172 -0.00002 0.00000 -0.00223 -0.00218 1.89954 A25 1.86287 0.00004 0.00000 0.00404 0.00361 1.86648 A26 1.53593 0.00000 0.00000 0.00706 0.00724 1.54317 A27 1.79511 -0.00008 0.00000 -0.01680 -0.01656 1.77855 A28 2.22408 -0.00002 0.00000 -0.00138 -0.00145 2.22263 A29 1.90100 0.00001 0.00000 0.00214 0.00219 1.90319 A30 2.03385 0.00003 0.00000 0.00107 0.00111 2.03496 A31 1.92041 -0.00002 0.00000 0.00233 0.00267 1.92307 A32 1.89029 -0.00001 0.00000 -0.00522 -0.00492 1.88537 A33 1.96822 0.00000 0.00000 0.00206 0.00103 1.96925 A34 1.83664 -0.00001 0.00000 0.00145 0.00129 1.83793 A35 1.93728 0.00002 0.00000 -0.00080 -0.00053 1.93675 A36 1.90568 0.00002 0.00000 -0.00002 0.00033 1.90600 A37 1.96930 -0.00003 0.00000 0.00023 -0.00081 1.96849 A38 1.92615 -0.00001 0.00000 -0.00479 -0.00446 1.92170 A39 1.88177 0.00000 0.00000 0.00497 0.00528 1.88705 A40 1.93607 0.00002 0.00000 0.00036 0.00062 1.93669 A41 1.90459 0.00004 0.00000 0.00186 0.00220 1.90679 A42 1.84050 -0.00002 0.00000 -0.00257 -0.00272 1.83779 A43 1.84610 0.00017 0.00000 0.00281 0.00266 1.84876 A44 1.84724 -0.00008 0.00000 -0.00256 -0.00269 1.84455 A45 1.87256 -0.00008 0.00000 -0.00096 -0.00095 1.87161 A46 1.91828 -0.00007 0.00000 -0.00047 -0.00045 1.91784 A47 1.91252 0.00006 0.00000 0.00188 0.00184 1.91436 A48 1.91674 0.00017 0.00000 0.00349 0.00352 1.92025 A49 1.91236 -0.00006 0.00000 -0.00304 -0.00307 1.90929 A50 1.93048 -0.00002 0.00000 -0.00090 -0.00090 1.92958 D1 -1.16101 0.00004 0.00000 0.01113 0.01128 -1.14973 D2 -2.99287 0.00002 0.00000 0.00623 0.00618 -2.98669 D3 0.58941 0.00002 0.00000 -0.00550 -0.00568 0.58373 D4 1.73286 0.00002 0.00000 0.00587 0.00603 1.73889 D5 -0.09901 0.00000 0.00000 0.00097 0.00093 -0.09807 D6 -2.79991 0.00000 0.00000 -0.01076 -0.01093 -2.81084 D7 0.01208 -0.00002 0.00000 -0.01995 -0.01996 -0.00788 D8 2.90346 -0.00002 0.00000 -0.01460 -0.01460 2.88885 D9 -2.88298 0.00001 0.00000 -0.01442 -0.01443 -2.89741 D10 0.00839 0.00000 0.00000 -0.00907 -0.00908 -0.00068 D11 -3.06505 0.00001 0.00000 0.03376 0.03374 -3.03131 D12 0.96935 0.00001 0.00000 0.03604 0.03604 1.00539 D13 -1.02684 0.00004 0.00000 0.03508 0.03510 -0.99175 D14 -0.95003 0.00000 0.00000 0.03227 0.03230 -0.91773 D15 3.08437 0.00000 0.00000 0.03455 0.03460 3.11897 D16 1.08817 0.00003 0.00000 0.03359 0.03366 1.12183 D17 1.09919 -0.00001 0.00000 0.02762 0.02782 1.12701 D18 -1.14960 -0.00001 0.00000 0.02990 0.03012 -1.11947 D19 3.13739 0.00002 0.00000 0.02894 0.02918 -3.11661 D20 -0.60286 0.00002 0.00000 0.06152 0.06151 -0.54135 D21 -2.77973 0.00003 0.00000 0.06456 0.06471 -2.71502 D22 1.50163 0.00005 0.00000 0.06736 0.06736 1.56899 D23 1.17508 0.00001 0.00000 0.04883 0.04863 1.22372 D24 -1.00179 0.00002 0.00000 0.05187 0.05183 -0.94996 D25 -3.00361 0.00004 0.00000 0.05467 0.05448 -2.94913 D26 2.96686 0.00002 0.00000 0.04997 0.04988 3.01674 D27 0.78999 0.00003 0.00000 0.05302 0.05307 0.84306 D28 -1.21183 0.00006 0.00000 0.05581 0.05572 -1.15611 D29 1.14431 -0.00002 0.00000 0.00981 0.00966 1.15397 D30 -1.74637 -0.00002 0.00000 0.00474 0.00459 -1.74179 D31 2.98254 -0.00001 0.00000 0.00351 0.00355 2.98609 D32 0.09186 -0.00001 0.00000 -0.00156 -0.00153 0.09033 D33 -0.57139 -0.00001 0.00000 -0.00808 -0.00792 -0.57931 D34 2.82111 -0.00001 0.00000 -0.01314 -0.01299 2.80811 D35 -1.02385 0.00002 0.00000 0.03653 0.03653 -0.98733 D36 3.01395 0.00003 0.00000 0.03468 0.03471 3.04866 D37 0.97585 0.00001 0.00000 0.03318 0.03316 1.00901 D38 -3.13715 0.00002 0.00000 0.03552 0.03546 -3.10169 D39 0.90066 0.00003 0.00000 0.03367 0.03364 0.93430 D40 -1.13745 0.00001 0.00000 0.03217 0.03209 -1.10535 D41 1.10347 0.00004 0.00000 0.03212 0.03190 1.13537 D42 -1.14191 0.00005 0.00000 0.03027 0.03008 -1.11183 D43 3.10317 0.00002 0.00000 0.02877 0.02854 3.13171 D44 2.67059 0.00005 0.00000 0.06554 0.06540 2.73599 D45 -1.61368 0.00002 0.00000 0.06561 0.06563 -1.54805 D46 0.49731 0.00004 0.00000 0.06331 0.06331 0.56063 D47 0.92221 0.00004 0.00000 0.04979 0.04983 0.97204 D48 2.92113 0.00001 0.00000 0.04987 0.05005 2.97118 D49 -1.25107 0.00003 0.00000 0.04756 0.04774 -1.20333 D50 -0.87125 0.00005 0.00000 0.05417 0.05411 -0.81714 D51 1.12767 0.00002 0.00000 0.05424 0.05433 1.18200 D52 -3.04453 0.00004 0.00000 0.05194 0.05202 -2.99251 D53 0.03188 -0.00003 0.00000 -0.04221 -0.04221 -0.01034 D54 1.78803 -0.00001 0.00000 -0.03002 -0.03016 1.75787 D55 -1.89499 0.00005 0.00000 -0.02581 -0.02590 -1.92089 D56 -1.75830 -0.00003 0.00000 -0.02656 -0.02641 -1.78471 D57 -0.00216 -0.00001 0.00000 -0.01436 -0.01435 -0.01651 D58 2.59801 0.00004 0.00000 -0.01016 -0.01009 2.58792 D59 1.94224 -0.00006 0.00000 -0.03293 -0.03284 1.90939 D60 -2.58480 -0.00004 0.00000 -0.02074 -0.02079 -2.60559 D61 0.01536 0.00002 0.00000 -0.01653 -0.01653 -0.00116 D62 2.15237 0.00002 0.00000 0.01636 0.01605 2.16842 D63 -2.47255 0.00002 0.00000 0.00971 0.00975 -2.46280 D64 0.17728 0.00003 0.00000 0.01538 0.01544 0.19272 D65 -2.17356 -0.00001 0.00000 0.01420 0.01450 -2.15906 D66 -0.20169 0.00000 0.00000 0.01172 0.01168 -0.19001 D67 2.46482 0.00004 0.00000 0.01450 0.01448 2.47929 D68 0.06900 -0.00003 0.00000 -0.08327 -0.08327 -0.01426 D69 2.24046 -0.00006 0.00000 -0.08915 -0.08927 2.15119 D70 -2.02239 -0.00005 0.00000 -0.09096 -0.09091 -2.11331 D71 -2.09501 -0.00002 0.00000 -0.08726 -0.08714 -2.18214 D72 0.07645 -0.00005 0.00000 -0.09314 -0.09314 -0.01669 D73 2.09679 -0.00004 0.00000 -0.09495 -0.09479 2.00200 D74 2.17119 -0.00003 0.00000 -0.08855 -0.08859 2.08260 D75 -1.94054 -0.00007 0.00000 -0.09443 -0.09459 -2.03513 D76 0.07980 -0.00005 0.00000 -0.09624 -0.09624 -0.01644 D77 -0.30051 -0.00002 0.00000 -0.00821 -0.00828 -0.30879 D78 1.78288 0.00010 0.00000 -0.00485 -0.00486 1.77802 D79 -2.37545 0.00006 0.00000 -0.00505 -0.00507 -2.38052 D80 0.31000 0.00000 0.00000 -0.00257 -0.00250 0.30749 D81 -1.77439 0.00003 0.00000 -0.00339 -0.00338 -1.77776 D82 2.38503 -0.00001 0.00000 -0.00256 -0.00254 2.38250 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.155454 0.001800 NO RMS Displacement 0.034424 0.001200 NO Predicted change in Energy=-5.468266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788660 -0.705870 1.529810 2 6 0 1.109525 -1.365262 0.357540 3 6 0 1.105480 1.367240 0.359208 4 6 0 0.781924 0.705990 1.528916 5 1 0 0.325096 -1.247127 2.350673 6 1 0 0.312702 1.244128 2.348687 7 6 0 -0.716358 -0.697519 -0.866027 8 1 0 -0.393122 -1.358155 -1.658940 9 6 0 -0.716356 0.685048 -0.877680 10 1 0 -0.380697 1.334286 -1.674492 11 1 0 0.962380 2.445276 0.304400 12 1 0 0.976225 -2.444881 0.306925 13 6 0 2.117945 0.782009 -0.602850 14 1 0 1.955944 1.181636 -1.612891 15 1 0 3.114131 1.138285 -0.306306 16 6 0 2.112622 -0.776313 -0.612217 17 1 0 1.931031 -1.162599 -1.624276 18 1 0 3.110682 -1.143620 -0.336519 19 8 0 -1.779165 -1.140785 -0.081449 20 8 0 -1.778610 1.146217 -0.103029 21 6 0 -2.578825 0.002511 0.172330 22 1 0 -3.465886 -0.005814 -0.485907 23 1 0 -2.880678 0.015003 1.223403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382740 0.000000 3 C 2.401765 2.732506 0.000000 4 C 1.411877 2.401985 1.382084 0.000000 5 H 1.087044 2.145195 3.377846 2.167635 0.000000 6 H 2.167854 3.377649 2.145153 1.087100 2.491286 7 C 2.829344 2.297139 3.013889 3.154432 3.425471 8 H 3.462688 2.514794 3.707628 3.975406 4.074943 9 C 3.161603 3.010545 2.305290 2.834958 3.903867 10 H 3.974568 3.692896 2.519076 3.465295 4.833610 11 H 3.385489 3.813749 1.088872 2.134741 4.269333 12 H 2.134195 1.088994 3.814670 3.385115 2.456723 13 C 2.920450 2.559304 1.514311 2.516974 4.006869 14 H 3.847311 3.329522 2.155669 3.387552 4.926295 15 H 3.489993 3.275193 2.128382 2.999018 4.530832 16 C 2.519151 1.514429 2.559848 2.924454 3.492224 17 H 3.385539 2.154887 3.319010 3.841183 4.287935 18 H 3.011079 2.129665 3.287749 3.510558 3.871847 19 O 3.062521 2.930466 3.847797 3.544437 3.217832 20 O 3.561919 3.854994 2.929247 3.068123 4.021732 21 C 3.699258 3.938150 3.933384 3.691861 3.839209 22 H 4.759659 4.847049 4.847358 4.755004 4.894751 23 H 3.752011 4.310055 4.297073 3.739713 3.625010 6 7 8 9 10 6 H 0.000000 7 C 3.894014 0.000000 8 H 4.830232 1.081495 0.000000 9 C 3.432343 1.382616 2.211227 0.000000 10 H 4.083492 2.212355 2.692514 1.081243 0.000000 11 H 2.458445 3.750363 4.489786 2.704417 2.637076 12 H 4.268237 2.700727 2.630724 3.750276 4.477650 13 C 3.490563 3.208044 3.464258 2.849245 2.774282 14 H 4.289318 3.351153 3.459880 2.815727 2.342432 15 H 3.861114 4.284404 4.512500 3.899298 3.758215 16 C 4.011091 2.841436 2.777215 3.195178 3.435069 17 H 4.918919 2.792832 2.332623 3.313587 3.403093 18 H 4.554160 3.889167 3.751195 4.275874 4.485523 19 O 3.996158 1.393415 2.111123 2.257701 3.258753 20 O 3.223986 2.260511 3.257655 1.393250 2.111641 21 C 3.826104 2.244328 3.159471 2.244364 3.164829 22 H 4.886206 2.860568 3.556221 2.861938 3.567490 23 H 3.602039 3.091551 4.047394 3.089952 4.048235 11 12 13 14 15 11 H 0.000000 12 H 4.890177 0.000000 13 C 2.219210 3.541756 0.000000 14 H 2.501991 4.218669 1.098239 0.000000 15 H 2.590603 4.217318 1.098753 1.746552 0.000000 16 C 3.541452 2.218184 1.558359 2.204418 2.182266 17 H 4.204145 2.507077 2.204483 2.344395 2.903590 18 H 4.231567 2.581318 2.182775 2.892985 2.282108 19 O 4.530429 3.073056 4.376810 4.657251 5.402691 20 O 3.060487 4.544575 3.945328 4.028378 4.896969 21 C 4.304031 4.318127 4.823710 5.014128 5.824846 22 H 5.122691 5.129325 5.640347 5.663600 6.681156 23 H 4.638954 4.665476 5.376778 5.726998 6.288045 16 17 18 19 20 16 C 0.000000 17 H 1.098387 0.000000 18 H 1.098657 1.746497 0.000000 19 O 3.944688 4.018251 4.896496 0.000000 20 O 4.370021 4.626690 5.403984 2.287104 0.000000 21 C 4.819933 4.992402 5.826065 1.418092 1.422755 22 H 5.632883 5.635667 6.675939 2.072866 2.078622 23 H 5.378544 5.713892 6.298584 2.061993 2.062431 21 22 23 21 C 0.000000 22 H 1.104637 0.000000 23 H 1.093630 1.806833 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 -0.816941 0.713921 1.463241 2 6 0 -1.104342 1.367044 0.278843 3 6 0 -1.100246 -1.365410 0.295083 4 6 0 -0.810131 -0.697924 1.470009 5 1 0 -0.376944 1.259597 2.294087 6 1 0 -0.364407 -1.231631 2.305637 7 6 0 0.755645 0.693182 -0.888722 8 1 0 0.455078 1.349555 -1.693996 9 6 0 0.756024 -0.689427 -0.893055 10 1 0 0.443200 -1.342933 -1.695649 11 1 0 -0.955605 -2.443694 0.250074 12 1 0 -0.969695 2.446405 0.226329 13 6 0 -2.084946 -0.785464 -0.698479 14 1 0 -1.894253 -1.190397 -1.701372 15 1 0 -3.089154 -1.140353 -0.428521 16 6 0 -2.079416 0.772787 -0.715936 17 1 0 -1.869112 1.153750 -1.724447 18 1 0 -3.084930 1.141361 -0.470698 19 8 0 1.795679 1.140789 -0.076575 20 8 0 1.795821 -1.146295 -0.086061 21 6 0 2.587835 -0.000999 0.205902 22 1 0 3.493267 0.004011 -0.426862 23 1 0 2.859657 -0.007876 1.265190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535951 0.9995157 0.9279065 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 649.2192461690 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.010032 -0.000100 -0.002494 Ang= 1.18 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) = -500.490571842 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178710 0.000221876 -0.000033491 2 6 0.000269777 -0.000253685 0.000332357 3 6 0.000122896 0.000168723 -0.000119644 4 6 0.000089964 -0.000233220 0.000194137 5 1 -0.000009372 0.000009446 0.000005414 6 1 -0.000061780 -0.000037731 -0.000025656 7 6 -0.000432052 -0.000085189 -0.000022811 8 1 0.000015062 -0.000066435 0.000092202 9 6 -0.000047797 0.000586107 0.000499274 10 1 -0.000255817 0.000061345 -0.000053307 11 1 0.000081891 0.000022016 0.000048453 12 1 -0.000042449 0.000002762 -0.000072923 13 6 0.000108342 -0.000256571 -0.000109267 14 1 -0.000017091 -0.000076972 -0.000041551 15 1 0.000034630 -0.000069936 0.000028577 16 6 -0.000080472 0.000341732 -0.000172351 17 1 0.000049180 0.000024514 -0.000045798 18 1 0.000019211 0.000110457 0.000061619 19 8 0.000539198 -0.001195647 -0.000110814 20 8 -0.000549303 -0.000903173 -0.000531101 21 6 0.000201369 0.001411733 0.000222916 22 1 0.000122588 0.000397284 -0.000098615 23 1 0.000020736 -0.000179437 -0.000047621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411733 RMS 0.000320712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962714 RMS 0.000152522 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 --- -0.03879 0.00063 0.00193 0.00478 0.00551 Eigenvalues --- 0.01343 0.01465 0.01500 0.01626 0.02312 Eigenvalues --- 0.02431 0.02545 0.02872 0.03167 0.03553 Eigenvalues --- 0.03652 0.04084 0.04361 0.04704 0.05157 Eigenvalues --- 0.05202 0.05468 0.06900 0.07235 0.07480 Eigenvalues --- 0.07514 0.07957 0.08548 0.09114 0.09619 Eigenvalues --- 0.10035 0.10374 0.10670 0.11174 0.11813 Eigenvalues --- 0.11870 0.12669 0.14571 0.18638 0.18981 Eigenvalues --- 0.23860 0.25483 0.25800 0.25892 0.28669 Eigenvalues --- 0.29398 0.29892 0.30416 0.31518 0.31914 Eigenvalues --- 0.31935 0.32777 0.33998 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37692 0.38794 0.39187 Eigenvalues --- 0.41544 0.41597 0.43866 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56763 0.56290 -0.17452 0.16646 0.15542 D63 R13 D33 D54 D3 1 -0.14919 -0.12205 0.11780 -0.11619 -0.11494 RFO step: Lambda0=4.222228330D-07 Lambda=-3.06820831D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00691343 RMS(Int)= 0.00002993 Iteration 2 RMS(Cart)= 0.00003634 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 0.00004 0.00000 0.00016 0.00016 2.61316 R2 2.66806 -0.00014 0.00000 -0.00082 -0.00082 2.66724 R3 2.05422 0.00000 0.00000 0.00006 0.00006 2.05428 R4 4.34096 0.00014 0.00000 0.00588 0.00588 4.34685 R5 2.05790 0.00001 0.00000 -0.00012 -0.00012 2.05778 R6 2.86186 0.00020 0.00000 0.00044 0.00044 2.86230 R7 2.61176 0.00022 0.00000 0.00126 0.00126 2.61302 R8 4.35637 0.00019 0.00000 -0.00593 -0.00593 4.35043 R9 2.05767 0.00001 0.00000 0.00009 0.00009 2.05776 R10 2.86163 0.00015 0.00000 0.00058 0.00059 2.86222 R11 2.05432 -0.00001 0.00000 -0.00003 -0.00003 2.05430 R12 2.04373 -0.00002 0.00000 -0.00016 -0.00016 2.04357 R13 2.61277 0.00041 0.00000 0.00151 0.00150 2.61427 R14 2.63317 -0.00011 0.00000 -0.00095 -0.00096 2.63222 R15 2.04325 0.00000 0.00000 0.00025 0.00025 2.04350 R16 2.63286 -0.00045 0.00000 -0.00077 -0.00077 2.63209 R17 2.07537 0.00001 0.00000 0.00014 0.00014 2.07551 R18 2.07634 0.00002 0.00000 -0.00003 -0.00003 2.07631 R19 2.94487 -0.00031 0.00000 -0.00138 -0.00138 2.94350 R20 2.07565 0.00002 0.00000 -0.00010 -0.00010 2.07555 R21 2.07616 0.00000 0.00000 0.00011 0.00011 2.07627 R22 2.67981 0.00096 0.00000 0.00519 0.00519 2.68499 R23 2.68862 -0.00094 0.00000 -0.00472 -0.00472 2.68390 R24 2.08746 -0.00004 0.00000 -0.00025 -0.00025 2.08721 R25 2.06666 -0.00006 0.00000 -0.00008 -0.00008 2.06658 A1 2.06853 0.00000 0.00000 0.00035 0.00034 2.06887 A2 2.09637 0.00001 0.00000 0.00029 0.00029 2.09666 A3 2.09019 0.00000 0.00000 0.00005 0.00005 2.09024 A4 1.69966 -0.00003 0.00000 -0.00071 -0.00071 1.69895 A5 2.07575 0.00004 0.00000 0.00118 0.00118 2.07693 A6 2.10729 -0.00004 0.00000 -0.00123 -0.00123 2.10606 A7 1.73770 -0.00004 0.00000 -0.00146 -0.00146 1.73624 A8 1.64321 0.00002 0.00000 0.00070 0.00069 1.64390 A9 2.02290 0.00001 0.00000 0.00064 0.00065 2.02355 A10 1.69865 -0.00005 0.00000 -0.00018 -0.00018 1.69847 A11 2.07775 0.00001 0.00000 -0.00065 -0.00065 2.07710 A12 2.10518 -0.00004 0.00000 0.00079 0.00078 2.10596 A13 1.73363 -0.00001 0.00000 0.00249 0.00250 1.73613 A14 1.64401 0.00008 0.00000 -0.00042 -0.00043 1.64358 A15 2.02474 0.00002 0.00000 -0.00089 -0.00088 2.02386 A16 2.06901 0.00003 0.00000 0.00002 0.00001 2.06902 A17 2.09047 -0.00003 0.00000 -0.00025 -0.00024 2.09023 A18 2.09719 0.00000 0.00000 -0.00051 -0.00051 2.09668 A19 1.54618 -0.00001 0.00000 -0.00018 -0.00017 1.54601 A20 1.87042 -0.00002 0.00000 -0.00168 -0.00170 1.86872 A21 1.78634 0.00002 0.00000 -0.00073 -0.00071 1.78562 A22 2.22013 0.00000 0.00000 0.00048 0.00048 2.22060 A23 2.03360 -0.00009 0.00000 -0.00125 -0.00126 2.03234 A24 1.89954 0.00009 0.00000 0.00204 0.00204 1.90158 A25 1.86648 -0.00009 0.00000 0.00156 0.00154 1.86802 A26 1.54317 0.00006 0.00000 0.00235 0.00236 1.54553 A27 1.77855 0.00018 0.00000 0.00650 0.00650 1.78506 A28 2.22263 0.00002 0.00000 -0.00131 -0.00133 2.22130 A29 1.90319 -0.00001 0.00000 -0.00158 -0.00159 1.90160 A30 2.03496 -0.00008 0.00000 -0.00237 -0.00240 2.03257 A31 1.92307 0.00004 0.00000 -0.00024 -0.00023 1.92284 A32 1.88537 0.00003 0.00000 0.00054 0.00054 1.88591 A33 1.96925 0.00000 0.00000 -0.00001 -0.00003 1.96922 A34 1.83793 0.00003 0.00000 0.00035 0.00035 1.83828 A35 1.93675 -0.00003 0.00000 -0.00011 -0.00010 1.93665 A36 1.90600 -0.00007 0.00000 -0.00049 -0.00048 1.90552 A37 1.96849 0.00010 0.00000 0.00073 0.00070 1.96919 A38 1.92170 0.00003 0.00000 0.00099 0.00100 1.92270 A39 1.88705 -0.00001 0.00000 -0.00103 -0.00102 1.88602 A40 1.93669 -0.00005 0.00000 -0.00006 -0.00005 1.93664 A41 1.90679 -0.00010 0.00000 -0.00121 -0.00120 1.90559 A42 1.83779 0.00004 0.00000 0.00050 0.00050 1.83828 A43 1.84876 -0.00051 0.00000 -0.00139 -0.00142 1.84735 A44 1.84455 0.00020 0.00000 0.00314 0.00313 1.84768 A45 1.87161 0.00026 0.00000 0.00108 0.00106 1.87268 A46 1.91784 0.00021 0.00000 0.00007 0.00007 1.91791 A47 1.91436 -0.00019 0.00000 -0.00228 -0.00228 1.91208 A48 1.92025 -0.00050 0.00000 -0.00258 -0.00258 1.91768 A49 1.90929 0.00014 0.00000 0.00329 0.00329 1.91258 A50 1.92958 0.00008 0.00000 0.00045 0.00045 1.93003 D1 -1.14973 -0.00010 0.00000 -0.00247 -0.00246 -1.15219 D2 -2.98669 -0.00004 0.00000 -0.00065 -0.00065 -2.98734 D3 0.58373 -0.00010 0.00000 -0.00237 -0.00237 0.58136 D4 1.73889 -0.00004 0.00000 0.00056 0.00057 1.73946 D5 -0.09807 0.00002 0.00000 0.00239 0.00239 -0.09569 D6 -2.81084 -0.00004 0.00000 0.00067 0.00066 -2.81018 D7 -0.00788 0.00004 0.00000 0.00699 0.00699 -0.00090 D8 2.88885 0.00004 0.00000 0.00358 0.00358 2.89243 D9 -2.89741 -0.00002 0.00000 0.00392 0.00393 -2.89349 D10 -0.00068 -0.00002 0.00000 0.00052 0.00052 -0.00016 D11 -3.03131 0.00000 0.00000 -0.00795 -0.00795 -3.03926 D12 1.00539 0.00002 0.00000 -0.00804 -0.00803 0.99737 D13 -0.99175 -0.00008 0.00000 -0.00934 -0.00934 -1.00109 D14 -0.91773 0.00003 0.00000 -0.00728 -0.00728 -0.92501 D15 3.11897 0.00004 0.00000 -0.00737 -0.00736 3.11161 D16 1.12183 -0.00006 0.00000 -0.00868 -0.00867 1.11315 D17 1.12701 0.00004 0.00000 -0.00672 -0.00671 1.12030 D18 -1.11947 0.00006 0.00000 -0.00680 -0.00679 -1.12626 D19 -3.11661 -0.00005 0.00000 -0.00811 -0.00810 -3.12471 D20 -0.54135 0.00006 0.00000 -0.00847 -0.00847 -0.54981 D21 -2.71502 0.00003 0.00000 -0.00968 -0.00968 -2.72470 D22 1.56899 -0.00002 0.00000 -0.01023 -0.01023 1.55876 D23 1.22372 0.00003 0.00000 -0.00911 -0.00911 1.21460 D24 -0.94996 0.00000 0.00000 -0.01032 -0.01033 -0.96029 D25 -2.94913 -0.00005 0.00000 -0.01087 -0.01088 -2.96001 D26 3.01674 -0.00001 0.00000 -0.01028 -0.01029 3.00645 D27 0.84306 -0.00003 0.00000 -0.01150 -0.01150 0.83157 D28 -1.15611 -0.00008 0.00000 -0.01205 -0.01205 -1.16816 D29 1.15397 0.00006 0.00000 -0.00173 -0.00174 1.15223 D30 -1.74179 0.00007 0.00000 0.00164 0.00164 -1.74015 D31 2.98609 0.00003 0.00000 0.00091 0.00091 2.98700 D32 0.09033 0.00004 0.00000 0.00428 0.00428 0.09461 D33 -0.57931 0.00001 0.00000 -0.00130 -0.00130 -0.58061 D34 2.80811 0.00002 0.00000 0.00208 0.00208 2.81019 D35 -0.98733 -0.00001 0.00000 -0.00810 -0.00811 -0.99543 D36 3.04866 -0.00004 0.00000 -0.00790 -0.00789 3.04077 D37 1.00901 0.00002 0.00000 -0.00648 -0.00648 1.00253 D38 -3.10169 -0.00001 0.00000 -0.00799 -0.00800 -3.10969 D39 0.93430 -0.00004 0.00000 -0.00779 -0.00779 0.92651 D40 -1.10535 0.00002 0.00000 -0.00637 -0.00638 -1.11173 D41 1.13537 -0.00005 0.00000 -0.00740 -0.00742 1.12795 D42 -1.11183 -0.00008 0.00000 -0.00720 -0.00721 -1.11903 D43 3.13171 -0.00002 0.00000 -0.00578 -0.00580 3.12591 D44 2.73599 -0.00004 0.00000 -0.00977 -0.00978 2.72622 D45 -1.54805 0.00003 0.00000 -0.00918 -0.00918 -1.55724 D46 0.56063 -0.00004 0.00000 -0.00944 -0.00944 0.55119 D47 0.97204 -0.00003 0.00000 -0.00945 -0.00945 0.96259 D48 2.97118 0.00004 0.00000 -0.00886 -0.00886 2.96232 D49 -1.20333 -0.00002 0.00000 -0.00912 -0.00911 -1.21244 D50 -0.81714 -0.00006 0.00000 -0.01188 -0.01188 -0.82902 D51 1.18200 0.00001 0.00000 -0.01129 -0.01129 1.17071 D52 -2.99251 -0.00006 0.00000 -0.01155 -0.01154 -3.00405 D53 -0.01034 0.00004 0.00000 0.00928 0.00928 -0.00105 D54 1.75787 0.00005 0.00000 0.01313 0.01312 1.77099 D55 -1.92089 -0.00012 0.00000 0.00179 0.00179 -1.91910 D56 -1.78471 0.00007 0.00000 0.01071 0.01072 -1.77400 D57 -0.01651 0.00008 0.00000 0.01456 0.01456 -0.00195 D58 2.58792 -0.00009 0.00000 0.00322 0.00323 2.59115 D59 1.90939 0.00009 0.00000 0.00857 0.00858 1.91797 D60 -2.60559 0.00010 0.00000 0.01242 0.01242 -2.59317 D61 -0.00116 -0.00007 0.00000 0.00107 0.00109 -0.00008 D62 2.16842 -0.00007 0.00000 -0.00822 -0.00823 2.16019 D63 -2.46280 -0.00010 0.00000 -0.00914 -0.00913 -2.47193 D64 0.19272 -0.00010 0.00000 -0.00678 -0.00677 0.18594 D65 -2.15906 0.00005 0.00000 -0.00007 -0.00005 -2.15911 D66 -0.19001 0.00003 0.00000 0.00410 0.00410 -0.18592 D67 2.47929 -0.00009 0.00000 -0.00553 -0.00552 2.47378 D68 -0.01426 -0.00001 0.00000 0.01314 0.01315 -0.00112 D69 2.15119 0.00006 0.00000 0.01495 0.01495 2.16613 D70 -2.11331 0.00001 0.00000 0.01481 0.01481 -2.09849 D71 -2.18214 -0.00005 0.00000 0.01355 0.01356 -2.16859 D72 -0.01669 0.00002 0.00000 0.01536 0.01536 -0.00133 D73 2.00200 -0.00002 0.00000 0.01522 0.01522 2.01722 D74 2.08260 -0.00003 0.00000 0.01348 0.01348 2.09608 D75 -2.03513 0.00004 0.00000 0.01528 0.01528 -2.01985 D76 -0.01644 0.00000 0.00000 0.01514 0.01514 -0.00130 D77 -0.30879 0.00007 0.00000 0.00937 0.00936 -0.29943 D78 1.77802 -0.00025 0.00000 0.00694 0.00693 1.78495 D79 -2.38052 -0.00014 0.00000 0.00607 0.00607 -2.37445 D80 0.30749 -0.00003 0.00000 -0.00808 -0.00808 0.29941 D81 -1.77776 -0.00016 0.00000 -0.00735 -0.00735 -1.78511 D82 2.38250 -0.00003 0.00000 -0.00838 -0.00838 2.37412 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.029183 0.001800 NO RMS Displacement 0.006914 0.001200 NO Predicted change in Energy=-1.522968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785221 -0.704707 1.529833 2 6 0 1.107867 -1.365831 0.358930 3 6 0 1.107562 1.367013 0.357854 4 6 0 0.784544 0.706734 1.529047 5 1 0 0.318591 -1.244092 2.350231 6 1 0 0.317256 1.246580 2.348782 7 6 0 -0.716072 -0.693151 -0.870666 8 1 0 -0.387968 -1.348577 -1.665787 9 6 0 -0.716532 0.690260 -0.872831 10 1 0 -0.387497 1.343994 -1.668907 11 1 0 0.969482 2.445824 0.304512 12 1 0 0.971057 -2.444885 0.307041 13 6 0 2.115911 0.779157 -0.607410 14 1 0 1.945723 1.172150 -1.618786 15 1 0 3.113087 1.139824 -0.319699 16 6 0 2.115491 -0.778474 -0.607460 17 1 0 1.943739 -1.171305 -1.618657 18 1 0 3.112804 -1.139764 -0.321076 19 8 0 -1.780608 -1.144680 -0.094085 20 8 0 -1.781371 1.143515 -0.097788 21 6 0 -2.578925 -0.000054 0.172936 22 1 0 -3.468307 -0.001168 -0.481990 23 1 0 -2.876407 0.001322 1.225285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382823 0.000000 3 C 2.401970 2.732844 0.000000 4 C 1.411441 2.401923 1.382752 0.000000 5 H 1.087076 2.145473 3.377856 2.167297 0.000000 6 H 2.167300 3.377760 2.145433 1.087086 2.490673 7 C 2.831327 2.300252 3.013167 3.157555 3.427571 8 H 3.464524 2.517399 3.702183 3.975683 4.079037 9 C 3.158162 3.012171 2.302151 2.832405 3.898888 10 H 3.975472 3.700187 2.518629 3.465068 4.832207 11 H 3.385440 3.814554 1.088919 2.134976 4.268970 12 H 2.134942 1.088930 3.814680 3.385379 2.458098 13 C 2.922395 2.559480 1.514621 2.518379 4.008932 14 H 3.844887 3.324862 2.155827 3.387300 4.923300 15 H 3.498860 3.280206 2.129043 3.004587 4.541012 16 C 2.518547 1.514663 2.559466 2.922657 3.491932 17 H 3.387162 2.155777 3.323981 3.844321 4.289345 18 H 3.005459 2.129152 3.281139 3.500472 3.867092 19 O 3.068252 2.932136 3.854138 3.555601 3.223539 20 O 3.557031 3.853973 2.933171 3.069412 4.012892 21 C 3.695292 3.936035 3.936146 3.694795 3.831950 22 H 4.757615 4.848795 4.849312 4.757325 4.889472 23 H 3.741490 4.300478 4.299948 3.740647 3.608957 6 7 8 9 10 6 H 0.000000 7 C 3.898098 0.000000 8 H 4.832074 1.081412 0.000000 9 C 3.428848 1.383412 2.212146 0.000000 10 H 4.080195 2.212489 2.692573 1.081374 0.000000 11 H 2.458175 3.751706 4.485780 2.703846 2.636248 12 H 4.268850 2.702216 2.634556 3.750892 4.483932 13 C 3.491807 3.202673 3.452075 2.846240 2.777205 14 H 4.289410 3.335293 3.435460 2.806469 2.340077 15 H 3.866375 4.280866 4.501275 3.895387 3.757144 16 C 4.009222 2.845049 2.777117 3.201243 3.449129 17 H 4.922620 2.804053 2.338910 3.331474 3.429856 18 H 4.542892 3.893816 3.755962 4.279864 4.498645 19 O 4.010830 1.392909 2.109803 2.259582 3.257963 20 O 3.224990 2.259545 3.257410 1.392844 2.109856 21 C 3.830962 2.244930 3.162231 2.244698 3.162468 22 H 4.888827 2.864386 3.564460 2.864104 3.565055 23 H 3.607270 3.089070 4.046338 3.088978 4.046454 11 12 13 14 15 11 H 0.000000 12 H 4.890710 0.000000 13 C 2.218937 3.541378 0.000000 14 H 2.504869 4.212092 1.098312 0.000000 15 H 2.586565 4.222704 1.098735 1.746828 0.000000 16 C 3.541345 2.218776 1.557631 2.203755 2.181254 17 H 4.210864 2.505280 2.203762 2.343456 2.897583 18 H 4.223935 2.585528 2.181293 2.896735 2.279588 19 O 4.540220 3.069707 4.375787 4.645208 5.405378 20 O 3.070023 4.540525 3.947313 4.025604 4.899487 21 C 4.311708 4.312488 4.822612 5.005673 5.825891 22 H 5.128384 5.128575 5.639869 5.655148 6.681537 23 H 4.649115 4.650815 5.374666 5.719485 6.289451 16 17 18 19 20 16 C 0.000000 17 H 1.098333 0.000000 18 H 1.098717 1.746833 0.000000 19 O 3.946803 4.024399 4.898677 0.000000 20 O 4.374853 4.641969 5.405199 2.288199 0.000000 21 C 4.822084 5.003611 5.825699 1.420837 1.420259 22 H 5.639037 5.652563 6.680817 2.075191 2.074527 23 H 5.374577 5.718117 6.289989 2.062724 2.062579 21 22 23 21 C 0.000000 22 H 1.104504 0.000000 23 H 1.093589 1.806970 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 -0.814313 0.706284 1.466616 2 6 0 -1.102697 1.366425 0.286257 3 6 0 -1.103295 -1.366418 0.287695 4 6 0 -0.814096 -0.705157 1.467144 5 1 0 -0.371446 1.246282 2.299686 6 1 0 -0.370922 -1.244390 2.300559 7 6 0 0.755847 0.692032 -0.889399 8 1 0 0.451125 1.346825 -1.694286 9 6 0 0.755896 -0.691380 -0.890281 10 1 0 0.449824 -1.345747 -1.694951 11 1 0 -0.964098 -2.445321 0.239363 12 1 0 -0.964073 2.445388 0.237361 13 6 0 -2.083074 -0.779138 -0.706897 14 1 0 -1.883810 -1.173122 -1.712561 15 1 0 -3.088285 -1.139224 -0.447847 16 6 0 -2.082120 0.778491 -0.708362 17 1 0 -1.881029 1.170332 -1.714523 18 1 0 -3.087183 1.140361 -0.451305 19 8 0 1.797608 1.143945 -0.082736 20 8 0 1.797695 -1.144253 -0.084318 21 6 0 2.587467 -0.000685 0.208335 22 1 0 3.495438 -0.000459 -0.420567 23 1 0 2.854356 -0.001180 1.268857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531887 0.9988772 0.9273130 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 649.1154273221 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001758 0.000090 0.000170 Ang= -0.20 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) = -500.490586316 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014378 -0.000009668 -0.000022047 2 6 0.000021846 0.000007634 0.000022755 3 6 -0.000022184 -0.000025860 -0.000003124 4 6 -0.000000351 0.000018046 -0.000014729 5 1 0.000001947 -0.000000702 0.000000731 6 1 0.000001386 -0.000000851 -0.000000106 7 6 -0.000059368 0.000015201 -0.000026971 8 1 0.000016914 -0.000000055 0.000003403 9 6 -0.000038412 -0.000048178 0.000049058 10 1 -0.000018577 -0.000007450 -0.000009537 11 1 0.000010400 0.000000962 0.000006860 12 1 -0.000006668 0.000000372 0.000001267 13 6 0.000006113 0.000016912 0.000008137 14 1 -0.000001916 0.000003479 -0.000000154 15 1 -0.000004281 0.000007823 -0.000006556 16 6 -0.000006744 -0.000013822 -0.000000158 17 1 0.000004443 -0.000005321 0.000002960 18 1 -0.000003286 -0.000004858 -0.000003112 19 8 -0.000030524 0.000128791 0.000025070 20 8 0.000134650 0.000140186 0.000026032 21 6 0.000017841 -0.000199252 -0.000075474 22 1 -0.000020041 -0.000036279 0.000014824 23 1 0.000011190 0.000012887 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199252 RMS 0.000041817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137982 RMS 0.000019066 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 --- -0.03857 0.00042 0.00290 0.00445 0.00558 Eigenvalues --- 0.01343 0.01465 0.01498 0.01627 0.02315 Eigenvalues --- 0.02427 0.02545 0.02855 0.03163 0.03549 Eigenvalues --- 0.03649 0.04084 0.04360 0.04701 0.05148 Eigenvalues --- 0.05203 0.05469 0.06798 0.07233 0.07471 Eigenvalues --- 0.07513 0.07959 0.08547 0.09101 0.09611 Eigenvalues --- 0.10121 0.10397 0.10671 0.11205 0.11814 Eigenvalues --- 0.11870 0.12672 0.14572 0.18644 0.18976 Eigenvalues --- 0.23962 0.25487 0.25841 0.25893 0.28665 Eigenvalues --- 0.29428 0.29893 0.30416 0.31518 0.31914 Eigenvalues --- 0.31937 0.32786 0.34006 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37758 0.38794 0.39207 Eigenvalues --- 0.41545 0.41596 0.43862 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56921 0.56144 -0.17424 0.16642 0.15619 D63 R13 D33 D54 D3 1 -0.14976 -0.12190 0.11799 -0.11696 -0.11414 RFO step: Lambda0=9.665439178D-10 Lambda=-6.16784195D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180905 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61316 -0.00002 0.00000 -0.00011 -0.00011 2.61305 R2 2.66724 0.00000 0.00000 0.00001 0.00001 2.66725 R3 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R4 4.34685 0.00000 0.00000 0.00091 0.00091 4.34775 R5 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05776 R6 2.86230 -0.00001 0.00000 -0.00007 -0.00007 2.86223 R7 2.61302 -0.00002 0.00000 -0.00001 -0.00001 2.61302 R8 4.35043 -0.00001 0.00000 -0.00118 -0.00118 4.34926 R9 2.05776 0.00000 0.00000 0.00002 0.00002 2.05778 R10 2.86222 -0.00001 0.00000 0.00003 0.00003 2.86224 R11 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.04357 0.00000 0.00000 -0.00003 -0.00003 2.04355 R13 2.61427 -0.00003 0.00000 -0.00011 -0.00011 2.61416 R14 2.63222 -0.00005 0.00000 -0.00012 -0.00012 2.63210 R15 2.04350 0.00000 0.00000 0.00004 0.00004 2.04354 R16 2.63209 -0.00004 0.00000 0.00002 0.00002 2.63211 R17 2.07551 0.00000 0.00000 0.00005 0.00005 2.07556 R18 2.07631 0.00000 0.00000 -0.00003 -0.00003 2.07628 R19 2.94350 0.00002 0.00000 0.00004 0.00004 2.94354 R20 2.07555 0.00000 0.00000 -0.00005 -0.00005 2.07550 R21 2.07627 0.00000 0.00000 0.00002 0.00002 2.07630 R22 2.68499 -0.00014 0.00000 -0.00088 -0.00088 2.68411 R23 2.68390 0.00012 0.00000 0.00083 0.00083 2.68473 R24 2.08721 0.00001 0.00000 0.00003 0.00003 2.08724 R25 2.06658 0.00000 0.00000 -0.00001 -0.00001 2.06657 A1 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A2 2.09666 0.00000 0.00000 0.00011 0.00011 2.09677 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A4 1.69895 -0.00001 0.00000 -0.00013 -0.00013 1.69882 A5 2.07693 0.00000 0.00000 0.00004 0.00004 2.07697 A6 2.10606 0.00001 0.00000 -0.00033 -0.00033 2.10573 A7 1.73624 0.00000 0.00000 -0.00039 -0.00039 1.73585 A8 1.64390 0.00001 0.00000 0.00053 0.00053 1.64443 A9 2.02355 0.00000 0.00000 0.00028 0.00029 2.02383 A10 1.69847 -0.00001 0.00000 -0.00014 -0.00014 1.69833 A11 2.07710 0.00000 0.00000 -0.00015 -0.00015 2.07695 A12 2.10596 0.00001 0.00000 0.00038 0.00038 2.10633 A13 1.73613 0.00000 0.00000 0.00045 0.00045 1.73657 A14 1.64358 0.00001 0.00000 -0.00018 -0.00018 1.64340 A15 2.02386 -0.00001 0.00000 -0.00027 -0.00027 2.02359 A16 2.06902 0.00000 0.00000 -0.00003 -0.00003 2.06900 A17 2.09023 0.00000 0.00000 0.00003 0.00003 2.09026 A18 2.09668 0.00000 0.00000 -0.00006 -0.00006 2.09662 A19 1.54601 0.00000 0.00000 0.00020 0.00020 1.54620 A20 1.86872 0.00000 0.00000 -0.00015 -0.00015 1.86857 A21 1.78562 -0.00002 0.00000 -0.00098 -0.00098 1.78464 A22 2.22060 0.00000 0.00000 0.00026 0.00026 2.22086 A23 2.03234 0.00000 0.00000 0.00019 0.00019 2.03254 A24 1.90158 0.00000 0.00000 0.00001 0.00001 1.90158 A25 1.86802 0.00000 0.00000 0.00017 0.00017 1.86819 A26 1.54553 0.00001 0.00000 0.00001 0.00001 1.54554 A27 1.78506 -0.00003 0.00000 0.00038 0.00038 1.78544 A28 2.22130 -0.00001 0.00000 -0.00030 -0.00031 2.22100 A29 1.90160 0.00002 0.00000 0.00003 0.00003 1.90163 A30 2.03257 -0.00001 0.00000 -0.00002 -0.00002 2.03255 A31 1.92284 0.00000 0.00000 -0.00022 -0.00022 1.92262 A32 1.88591 0.00000 0.00000 0.00023 0.00023 1.88614 A33 1.96922 0.00000 0.00000 -0.00004 -0.00005 1.96917 A34 1.83828 0.00000 0.00000 -0.00011 -0.00011 1.83817 A35 1.93665 0.00000 0.00000 0.00004 0.00004 1.93669 A36 1.90552 0.00001 0.00000 0.00011 0.00011 1.90563 A37 1.96919 -0.00001 0.00000 -0.00001 -0.00001 1.96918 A38 1.92270 0.00000 0.00000 0.00021 0.00021 1.92291 A39 1.88602 0.00000 0.00000 -0.00025 -0.00025 1.88578 A40 1.93664 0.00000 0.00000 0.00003 0.00003 1.93667 A41 1.90559 0.00001 0.00000 -0.00004 -0.00004 1.90555 A42 1.83828 0.00000 0.00000 0.00005 0.00005 1.83833 A43 1.84735 0.00002 0.00000 0.00014 0.00014 1.84749 A44 1.84768 -0.00006 0.00000 -0.00044 -0.00044 1.84724 A45 1.87268 0.00001 0.00000 0.00000 0.00000 1.87267 A46 1.91791 -0.00002 0.00000 0.00001 0.00001 1.91791 A47 1.91208 0.00000 0.00000 0.00024 0.00024 1.91233 A48 1.91768 0.00005 0.00000 0.00041 0.00041 1.91809 A49 1.91258 -0.00003 0.00000 -0.00057 -0.00057 1.91202 A50 1.93003 -0.00001 0.00000 -0.00009 -0.00009 1.92994 D1 -1.15219 -0.00001 0.00000 -0.00046 -0.00046 -1.15264 D2 -2.98734 0.00000 0.00000 0.00007 0.00007 -2.98727 D3 0.58136 0.00000 0.00000 0.00001 0.00001 0.58137 D4 1.73946 0.00000 0.00000 0.00007 0.00007 1.73953 D5 -0.09569 0.00001 0.00000 0.00060 0.00060 -0.09509 D6 -2.81018 0.00000 0.00000 0.00054 0.00054 -2.80964 D7 -0.00090 0.00000 0.00000 0.00145 0.00145 0.00055 D8 2.89243 0.00000 0.00000 0.00119 0.00119 2.89362 D9 -2.89349 0.00000 0.00000 0.00091 0.00091 -2.89258 D10 -0.00016 0.00000 0.00000 0.00065 0.00065 0.00049 D11 -3.03926 0.00000 0.00000 -0.00163 -0.00163 -3.04088 D12 0.99737 0.00000 0.00000 -0.00194 -0.00194 0.99542 D13 -1.00109 0.00000 0.00000 -0.00146 -0.00146 -1.00255 D14 -0.92501 0.00000 0.00000 -0.00172 -0.00172 -0.92673 D15 3.11161 -0.00001 0.00000 -0.00203 -0.00203 3.10957 D16 1.11315 0.00000 0.00000 -0.00155 -0.00155 1.11160 D17 1.12030 0.00000 0.00000 -0.00137 -0.00137 1.11893 D18 -1.12626 -0.00001 0.00000 -0.00169 -0.00169 -1.12795 D19 -3.12471 0.00000 0.00000 -0.00121 -0.00121 -3.12592 D20 -0.54981 0.00000 0.00000 -0.00290 -0.00290 -0.55272 D21 -2.72470 0.00000 0.00000 -0.00310 -0.00310 -2.72780 D22 1.55876 0.00001 0.00000 -0.00313 -0.00313 1.55563 D23 1.21460 -0.00001 0.00000 -0.00280 -0.00280 1.21180 D24 -0.96029 -0.00001 0.00000 -0.00299 -0.00299 -0.96328 D25 -2.96001 0.00000 0.00000 -0.00302 -0.00302 -2.96303 D26 3.00645 0.00000 0.00000 -0.00291 -0.00291 3.00354 D27 0.83157 0.00000 0.00000 -0.00311 -0.00311 0.82846 D28 -1.16816 0.00000 0.00000 -0.00314 -0.00314 -1.17129 D29 1.15223 0.00001 0.00000 -0.00029 -0.00029 1.15194 D30 -1.74015 0.00001 0.00000 -0.00004 -0.00004 -1.74019 D31 2.98700 0.00000 0.00000 0.00011 0.00011 2.98711 D32 0.09461 0.00000 0.00000 0.00036 0.00036 0.09497 D33 -0.58061 0.00000 0.00000 -0.00007 -0.00007 -0.58068 D34 2.81019 0.00000 0.00000 0.00017 0.00017 2.81037 D35 -0.99543 -0.00001 0.00000 -0.00209 -0.00209 -0.99753 D36 3.04077 0.00000 0.00000 -0.00181 -0.00181 3.03896 D37 1.00253 0.00000 0.00000 -0.00182 -0.00182 1.00071 D38 -3.10969 -0.00001 0.00000 -0.00201 -0.00201 -3.11170 D39 0.92651 0.00000 0.00000 -0.00172 -0.00172 0.92479 D40 -1.11173 0.00001 0.00000 -0.00174 -0.00174 -1.11347 D41 1.12795 0.00000 0.00000 -0.00176 -0.00177 1.12618 D42 -1.11903 0.00000 0.00000 -0.00148 -0.00148 -1.12052 D43 3.12591 0.00001 0.00000 -0.00150 -0.00150 3.12442 D44 2.72622 0.00000 0.00000 -0.00298 -0.00298 2.72324 D45 -1.55724 0.00000 0.00000 -0.00310 -0.00310 -1.56033 D46 0.55119 0.00000 0.00000 -0.00283 -0.00283 0.54836 D47 0.96259 0.00001 0.00000 -0.00277 -0.00277 0.95982 D48 2.96232 0.00000 0.00000 -0.00289 -0.00289 2.95943 D49 -1.21244 0.00001 0.00000 -0.00263 -0.00262 -1.21507 D50 -0.82902 0.00000 0.00000 -0.00314 -0.00314 -0.83216 D51 1.17071 -0.00001 0.00000 -0.00326 -0.00325 1.16746 D52 -3.00405 0.00000 0.00000 -0.00299 -0.00299 -3.00704 D53 -0.00105 0.00000 0.00000 0.00228 0.00228 0.00123 D54 1.77099 0.00002 0.00000 0.00230 0.00230 1.77329 D55 -1.91910 0.00003 0.00000 0.00175 0.00175 -1.91735 D56 -1.77400 0.00000 0.00000 0.00203 0.00203 -1.77197 D57 -0.00195 0.00001 0.00000 0.00204 0.00204 0.00009 D58 2.59115 0.00002 0.00000 0.00149 0.00149 2.59264 D59 1.91797 -0.00002 0.00000 0.00108 0.00108 1.91905 D60 -2.59317 -0.00001 0.00000 0.00110 0.00110 -2.59207 D61 -0.00008 0.00000 0.00000 0.00055 0.00055 0.00047 D62 2.16019 0.00001 0.00000 -0.00055 -0.00055 2.15963 D63 -2.47193 0.00000 0.00000 -0.00078 -0.00078 -2.47271 D64 0.18594 0.00002 0.00000 0.00008 0.00008 0.18602 D65 -2.15911 0.00000 0.00000 -0.00118 -0.00117 -2.16029 D66 -0.18592 0.00000 0.00000 -0.00079 -0.00079 -0.18671 D67 2.47378 0.00000 0.00000 -0.00138 -0.00138 2.47240 D68 -0.00112 0.00000 0.00000 0.00398 0.00398 0.00287 D69 2.16613 0.00000 0.00000 0.00428 0.00428 2.17041 D70 -2.09849 0.00000 0.00000 0.00433 0.00433 -2.09416 D71 -2.16859 0.00000 0.00000 0.00428 0.00428 -2.16431 D72 -0.00133 0.00000 0.00000 0.00457 0.00457 0.00324 D73 2.01722 0.00000 0.00000 0.00462 0.00462 2.02185 D74 2.09608 0.00000 0.00000 0.00432 0.00432 2.10040 D75 -2.01985 0.00000 0.00000 0.00461 0.00461 -2.01524 D76 -0.00130 0.00000 0.00000 0.00466 0.00466 0.00337 D77 -0.29943 -0.00002 0.00000 -0.00058 -0.00058 -0.30000 D78 1.78495 0.00003 0.00000 -0.00008 -0.00008 1.78488 D79 -2.37445 0.00001 0.00000 -0.00003 -0.00003 -2.37448 D80 0.29941 0.00002 0.00000 0.00084 0.00084 0.30025 D81 -1.78511 0.00000 0.00000 0.00060 0.00060 -1.78451 D82 2.37412 0.00000 0.00000 0.00082 0.00082 2.37494 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008201 0.001800 NO RMS Displacement 0.001809 0.001200 NO Predicted change in Energy=-3.079313D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784262 -0.704553 1.529594 2 6 0 1.107194 -1.365903 0.358966 3 6 0 1.108097 1.366881 0.357560 4 6 0 0.785076 0.706893 1.528913 5 1 0 0.316806 -1.243515 2.349805 6 1 0 0.318647 1.247198 2.348826 7 6 0 -0.715996 -0.691739 -0.871824 8 1 0 -0.387162 -1.345991 -1.667592 9 6 0 -0.716731 0.691615 -0.871688 10 1 0 -0.388701 1.346486 -1.667271 11 1 0 0.971177 2.445866 0.304542 12 1 0 0.969243 -2.444792 0.306813 13 6 0 2.115253 0.778484 -0.608642 14 1 0 1.942532 1.169739 -1.620290 15 1 0 3.112656 1.140665 -0.323698 16 6 0 2.116310 -0.779165 -0.606188 17 1 0 1.947403 -1.173805 -1.617132 18 1 0 3.113274 -1.139006 -0.316736 19 8 0 -1.780313 -1.144758 -0.095924 20 8 0 -1.781150 1.143417 -0.095206 21 6 0 -2.578757 -0.001250 0.173017 22 1 0 -3.468180 -0.001538 -0.481883 23 1 0 -2.876291 -0.001544 1.225347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382766 0.000000 3 C 2.401951 2.732785 0.000000 4 C 1.411446 2.401879 1.382748 0.000000 5 H 1.087079 2.145491 3.377773 2.167310 0.000000 6 H 2.167318 3.377817 2.145390 1.087081 2.490714 7 C 2.831564 2.300731 3.012743 3.157995 3.427832 8 H 3.464921 2.518021 3.700908 3.975691 4.079896 9 C 3.157281 3.012407 2.301528 2.831703 3.897556 10 H 3.975242 3.701404 2.518087 3.464452 4.831433 11 H 3.385385 3.814584 1.088929 2.134887 4.268821 12 H 2.134911 1.088922 3.814539 3.385346 2.458162 13 C 2.922839 2.559461 1.514635 2.518657 4.009401 14 H 3.843999 3.323360 2.155699 3.386947 4.922239 15 H 3.501562 3.281889 2.129211 3.006318 4.544085 16 C 2.518230 1.514628 2.559457 2.922192 3.491665 17 H 3.387474 2.155879 3.325497 3.845208 4.289556 18 H 3.003661 2.128946 3.279463 3.497752 3.865436 19 O 3.068083 2.931471 3.854464 3.556674 3.223236 20 O 3.554758 3.852985 2.933033 3.068197 4.009606 21 C 3.693892 3.934856 3.936843 3.695308 3.829610 22 H 4.756420 4.847944 4.849695 4.757664 4.887441 23 H 3.739845 4.298866 4.301278 3.741611 3.605935 6 7 8 9 10 6 H 0.000000 7 C 3.899046 0.000000 8 H 4.832640 1.081399 0.000000 9 C 3.428176 1.383355 2.212221 0.000000 10 H 4.079122 2.212288 2.692478 1.081393 0.000000 11 H 2.457987 3.751661 4.484705 2.703691 2.635518 12 H 4.268945 2.702298 2.635426 3.750790 4.484954 13 C 3.492005 3.201061 3.449181 2.845500 2.777248 14 H 4.289159 3.330627 3.429083 2.803692 2.338396 15 H 3.867845 4.279805 4.498693 3.894373 3.755936 16 C 4.008722 2.846079 2.777633 3.203094 3.452445 17 H 4.923711 2.807412 2.341449 3.336628 3.436825 18 H 4.539728 3.895058 3.757752 4.281131 4.501715 19 O 4.012965 1.392845 2.109859 2.259488 3.257608 20 O 3.223851 2.259532 3.257722 1.392852 2.109867 21 C 3.832456 2.244626 3.162161 2.244686 3.162183 22 H 4.890022 2.864079 3.564566 2.864067 3.564478 23 H 3.609597 3.088911 4.046282 3.088969 4.046298 11 12 13 14 15 11 H 0.000000 12 H 4.890659 0.000000 13 C 2.218778 3.541314 0.000000 14 H 2.505396 4.210208 1.098337 0.000000 15 H 2.585375 4.224602 1.098718 1.746765 0.000000 16 C 3.541410 2.218929 1.557652 2.203822 2.181343 17 H 4.212822 2.504748 2.203783 2.343551 2.896129 18 H 4.222069 2.586650 2.181289 2.898308 2.279682 19 O 4.541327 3.067954 4.374605 4.641138 5.405200 20 O 3.071071 4.538890 3.946992 4.023976 4.899138 21 C 4.313666 4.310117 4.822106 5.002922 5.826052 22 H 5.129926 5.126622 5.639080 5.651873 6.681097 23 H 4.651958 4.647720 5.374706 5.717571 6.290602 16 17 18 19 20 16 C 0.000000 17 H 1.098307 0.000000 18 H 1.098728 1.746853 0.000000 19 O 3.946859 4.026261 4.898569 0.000000 20 O 4.375799 4.646276 5.404989 2.288176 0.000000 21 C 4.822445 5.006560 5.825252 1.420371 1.420699 22 H 5.639742 5.656106 6.681066 2.074804 2.075214 23 H 5.374503 5.720306 6.288619 2.062490 2.062555 21 22 23 21 C 0.000000 22 H 1.104521 0.000000 23 H 1.093584 1.806921 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 -0.813117 0.704704 1.467177 2 6 0 -1.101923 1.366251 0.287776 3 6 0 -1.103805 -1.366532 0.286139 4 6 0 -0.814438 -0.706742 1.466366 5 1 0 -0.369298 1.243438 2.300563 6 1 0 -0.372039 -1.247274 2.299343 7 6 0 0.755737 0.691483 -0.889998 8 1 0 0.450222 1.345910 -1.694864 9 6 0 0.755951 -0.691872 -0.889945 10 1 0 0.450747 -1.346568 -1.694703 11 1 0 -0.965817 -2.445565 0.237008 12 1 0 -0.962124 2.445092 0.239703 13 6 0 -2.082471 -0.777695 -0.708649 14 1 0 -1.880806 -1.168949 -1.714928 15 1 0 -3.087809 -1.139520 -0.452602 16 6 0 -2.083017 0.779955 -0.706109 17 1 0 -1.884891 1.174597 -1.711734 18 1 0 -3.087776 1.140150 -0.445489 19 8 0 1.797413 1.144053 -0.083706 20 8 0 1.797376 -1.144123 -0.083137 21 6 0 2.587347 0.000228 0.208053 22 1 0 3.495278 0.000224 -0.420936 23 1 0 2.854423 0.000342 1.268523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533340 0.9989976 0.9273949 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 649.1360635236 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000372 -0.000048 0.000038 Ang= -0.04 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) = -500.490586438 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003690 0.000002399 0.000009019 2 6 -0.000001773 -0.000006306 0.000005739 3 6 0.000015494 0.000005132 0.000000677 4 6 0.000004601 -0.000003090 0.000006876 5 1 -0.000001489 0.000000336 -0.000001476 6 1 -0.000005766 -0.000001749 -0.000003292 7 6 0.000009132 0.000004252 -0.000008179 8 1 -0.000006564 0.000001519 -0.000004555 9 6 -0.000036620 0.000041076 -0.000005537 10 1 0.000004364 -0.000002139 -0.000000473 11 1 -0.000005738 -0.000000260 -0.000002135 12 1 0.000011256 -0.000001877 0.000001213 13 6 -0.000011234 0.000007012 -0.000010133 14 1 0.000004797 0.000001753 -0.000000504 15 1 -0.000000380 -0.000000044 0.000002935 16 6 0.000004012 -0.000002353 0.000002240 17 1 -0.000008093 0.000002107 -0.000000843 18 1 -0.000001660 -0.000005751 -0.000007955 19 8 0.000032762 -0.000076223 0.000015643 20 8 -0.000006496 -0.000081106 -0.000011686 21 6 -0.000001716 0.000094661 0.000017229 22 1 0.000007103 0.000026609 -0.000006345 23 1 -0.000002302 -0.000005958 0.000001542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094661 RMS 0.000020344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068103 RMS 0.000009917 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 --- -0.03780 0.00052 0.00208 0.00401 0.00561 Eigenvalues --- 0.01343 0.01475 0.01497 0.01628 0.02334 Eigenvalues --- 0.02418 0.02545 0.02824 0.03160 0.03543 Eigenvalues --- 0.03645 0.04084 0.04359 0.04699 0.05116 Eigenvalues --- 0.05204 0.05468 0.06477 0.07232 0.07459 Eigenvalues --- 0.07513 0.07964 0.08546 0.09068 0.09605 Eigenvalues --- 0.10236 0.10439 0.10672 0.11270 0.11815 Eigenvalues --- 0.11871 0.12675 0.14571 0.18653 0.18956 Eigenvalues --- 0.24154 0.25475 0.25822 0.25893 0.28663 Eigenvalues --- 0.29452 0.29893 0.30416 0.31518 0.31899 Eigenvalues --- 0.31923 0.32788 0.34006 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37796 0.38794 0.39222 Eigenvalues --- 0.41544 0.41582 0.43861 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.57054 0.55836 0.17501 -0.17216 -0.15297 D67 R13 D56 D3 D33 1 0.14926 -0.12157 0.11856 -0.11574 0.11358 RFO step: Lambda0=1.086903123D-09 Lambda=-2.24903689D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104221 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00001 0.00000 0.00001 0.00001 2.61306 R2 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34775 0.00000 0.00000 0.00030 0.00030 4.34805 R5 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R6 2.86223 0.00000 0.00000 0.00001 0.00001 2.86225 R7 2.61302 0.00001 0.00000 0.00004 0.00004 2.61306 R8 4.34926 0.00000 0.00000 -0.00067 -0.00067 4.34859 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R11 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R13 2.61416 0.00001 0.00000 0.00008 0.00008 2.61425 R14 2.63210 0.00002 0.00000 0.00007 0.00007 2.63217 R15 2.04354 0.00000 0.00000 0.00002 0.00002 2.04355 R16 2.63211 -0.00004 0.00000 0.00001 0.00001 2.63212 R17 2.07556 0.00000 0.00000 -0.00003 -0.00003 2.07553 R18 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R19 2.94354 0.00001 0.00000 0.00000 0.00000 2.94354 R20 2.07550 0.00000 0.00000 0.00002 0.00002 2.07552 R21 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R22 2.68411 0.00007 0.00000 0.00032 0.00032 2.68443 R23 2.68473 -0.00006 0.00000 -0.00036 -0.00036 2.68437 R24 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 R25 2.06657 0.00000 0.00000 -0.00002 -0.00002 2.06655 A1 2.06887 0.00000 0.00000 0.00005 0.00005 2.06892 A2 2.09677 0.00000 0.00000 -0.00008 -0.00008 2.09669 A3 2.09025 0.00000 0.00000 0.00001 0.00001 2.09025 A4 1.69882 0.00000 0.00000 -0.00027 -0.00027 1.69855 A5 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07696 A6 2.10573 0.00000 0.00000 0.00030 0.00030 2.10603 A7 1.73585 0.00000 0.00000 0.00032 0.00032 1.73618 A8 1.64443 0.00000 0.00000 -0.00041 -0.00041 1.64402 A9 2.02383 0.00000 0.00000 -0.00014 -0.00014 2.02369 A10 1.69833 0.00000 0.00000 0.00008 0.00008 1.69841 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07694 A12 2.10633 0.00000 0.00000 -0.00023 -0.00023 2.10610 A13 1.73657 0.00000 0.00000 -0.00024 -0.00024 1.73634 A14 1.64340 0.00000 0.00000 0.00048 0.00048 1.64388 A15 2.02359 0.00000 0.00000 0.00010 0.00010 2.02368 A16 2.06900 0.00000 0.00000 -0.00005 -0.00005 2.06895 A17 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A18 2.09662 0.00000 0.00000 0.00004 0.00005 2.09667 A19 1.54620 0.00001 0.00000 -0.00015 -0.00015 1.54605 A20 1.86857 0.00000 0.00000 -0.00013 -0.00014 1.86843 A21 1.78464 -0.00001 0.00000 0.00015 0.00015 1.78480 A22 2.22086 0.00000 0.00000 0.00002 0.00002 2.22088 A23 2.03254 0.00000 0.00000 0.00010 0.00010 2.03263 A24 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A25 1.86819 0.00000 0.00000 0.00014 0.00014 1.86833 A26 1.54554 0.00000 0.00000 0.00045 0.00045 1.54599 A27 1.78544 -0.00001 0.00000 -0.00055 -0.00055 1.78489 A28 2.22100 0.00000 0.00000 -0.00008 -0.00008 2.22091 A29 1.90163 0.00000 0.00000 -0.00009 -0.00009 1.90154 A30 2.03255 0.00000 0.00000 0.00012 0.00012 2.03267 A31 1.92262 0.00000 0.00000 0.00012 0.00012 1.92274 A32 1.88614 0.00000 0.00000 -0.00016 -0.00016 1.88598 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83817 0.00000 0.00000 0.00007 0.00007 1.83824 A35 1.93669 0.00000 0.00000 -0.00001 -0.00001 1.93668 A36 1.90563 0.00000 0.00000 -0.00002 -0.00002 1.90561 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.92291 0.00000 0.00000 -0.00016 -0.00016 1.92275 A39 1.88578 0.00000 0.00000 0.00018 0.00018 1.88595 A40 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93665 A41 1.90555 0.00000 0.00000 0.00008 0.00008 1.90563 A42 1.83833 0.00000 0.00000 -0.00007 -0.00007 1.83826 A43 1.84749 -0.00003 0.00000 -0.00029 -0.00029 1.84720 A44 1.84724 0.00003 0.00000 -0.00001 -0.00001 1.84723 A45 1.87267 0.00000 0.00000 -0.00009 -0.00009 1.87258 A46 1.91791 0.00002 0.00000 0.00005 0.00005 1.91797 A47 1.91233 -0.00001 0.00000 -0.00013 -0.00013 1.91219 A48 1.91809 -0.00003 0.00000 -0.00015 -0.00015 1.91794 A49 1.91202 0.00001 0.00000 0.00019 0.00019 1.91221 A50 1.92994 0.00000 0.00000 0.00012 0.00012 1.93006 D1 -1.15264 0.00000 0.00000 0.00021 0.00021 -1.15243 D2 -2.98727 0.00000 0.00000 0.00000 0.00000 -2.98727 D3 0.58137 0.00000 0.00000 -0.00037 -0.00037 0.58100 D4 1.73953 0.00000 0.00000 0.00011 0.00011 1.73964 D5 -0.09509 0.00000 0.00000 -0.00010 -0.00010 -0.09519 D6 -2.80964 0.00000 0.00000 -0.00047 -0.00047 -2.81011 D7 0.00055 0.00000 0.00000 -0.00048 -0.00048 0.00007 D8 2.89362 0.00000 0.00000 -0.00057 -0.00057 2.89305 D9 -2.89258 0.00000 0.00000 -0.00037 -0.00037 -2.89295 D10 0.00049 0.00000 0.00000 -0.00046 -0.00046 0.00003 D11 -3.04088 0.00000 0.00000 0.00085 0.00085 -3.04003 D12 0.99542 0.00000 0.00000 0.00092 0.00092 0.99634 D13 -1.00255 0.00000 0.00000 0.00093 0.00093 -1.00163 D14 -0.92673 0.00000 0.00000 0.00085 0.00085 -0.92588 D15 3.10957 0.00000 0.00000 0.00091 0.00091 3.11049 D16 1.11160 0.00000 0.00000 0.00092 0.00092 1.11252 D17 1.11893 0.00000 0.00000 0.00067 0.00067 1.11960 D18 -1.12795 0.00000 0.00000 0.00073 0.00074 -1.12721 D19 -3.12592 0.00000 0.00000 0.00074 0.00074 -3.12518 D20 -0.55272 0.00000 0.00000 0.00198 0.00198 -0.55074 D21 -2.72780 0.00000 0.00000 0.00212 0.00212 -2.72568 D22 1.55563 0.00001 0.00000 0.00219 0.00219 1.55782 D23 1.21180 0.00000 0.00000 0.00147 0.00147 1.21327 D24 -0.96328 0.00000 0.00000 0.00161 0.00161 -0.96167 D25 -2.96303 0.00000 0.00000 0.00168 0.00168 -2.96135 D26 3.00354 0.00000 0.00000 0.00159 0.00159 3.00514 D27 0.82846 0.00000 0.00000 0.00174 0.00174 0.83020 D28 -1.17129 0.00000 0.00000 0.00181 0.00181 -1.16948 D29 1.15194 0.00000 0.00000 0.00032 0.00032 1.15227 D30 -1.74019 0.00000 0.00000 0.00043 0.00043 -1.73976 D31 2.98711 0.00000 0.00000 0.00009 0.00009 2.98720 D32 0.09497 0.00000 0.00000 0.00020 0.00020 0.09517 D33 -0.58068 0.00000 0.00000 -0.00025 -0.00025 -0.58093 D34 2.81037 0.00001 0.00000 -0.00014 -0.00014 2.81023 D35 -0.99753 0.00000 0.00000 0.00083 0.00083 -0.99669 D36 3.03896 0.00000 0.00000 0.00073 0.00073 3.03969 D37 1.00071 0.00000 0.00000 0.00054 0.00054 1.00125 D38 -3.11170 0.00000 0.00000 0.00087 0.00087 -3.11083 D39 0.92479 0.00000 0.00000 0.00077 0.00077 0.92555 D40 -1.11347 0.00000 0.00000 0.00058 0.00058 -1.11289 D41 1.12618 0.00000 0.00000 0.00071 0.00071 1.12689 D42 -1.12052 0.00000 0.00000 0.00060 0.00060 -1.11992 D43 3.12442 0.00000 0.00000 0.00042 0.00042 3.12483 D44 2.72324 0.00000 0.00000 0.00194 0.00194 2.72518 D45 -1.56033 0.00000 0.00000 0.00199 0.00199 -1.55834 D46 0.54836 0.00000 0.00000 0.00186 0.00186 0.55021 D47 0.95982 0.00000 0.00000 0.00159 0.00159 0.96141 D48 2.95943 0.00000 0.00000 0.00164 0.00164 2.96107 D49 -1.21507 0.00000 0.00000 0.00151 0.00151 -1.21356 D50 -0.83216 0.00000 0.00000 0.00159 0.00159 -0.83057 D51 1.16746 0.00000 0.00000 0.00164 0.00164 1.16910 D52 -3.00704 0.00000 0.00000 0.00151 0.00151 -3.00553 D53 0.00123 0.00000 0.00000 -0.00102 -0.00102 0.00021 D54 1.77329 0.00000 0.00000 -0.00034 -0.00034 1.77295 D55 -1.91735 0.00001 0.00000 -0.00041 -0.00041 -1.91776 D56 -1.77197 -0.00001 0.00000 -0.00071 -0.00071 -1.77268 D57 0.00009 -0.00001 0.00000 -0.00003 -0.00003 0.00006 D58 2.59264 0.00000 0.00000 -0.00010 -0.00010 2.59253 D59 1.91905 -0.00001 0.00000 -0.00092 -0.00092 1.91813 D60 -2.59207 -0.00001 0.00000 -0.00024 -0.00024 -2.59231 D61 0.00047 0.00000 0.00000 -0.00031 -0.00031 0.00016 D62 2.15963 -0.00001 0.00000 0.00098 0.00098 2.16062 D63 -2.47271 0.00000 0.00000 0.00091 0.00091 -2.47180 D64 0.18602 -0.00001 0.00000 0.00107 0.00107 0.18709 D65 -2.16029 0.00000 0.00000 -0.00051 -0.00051 -2.16080 D66 -0.18671 -0.00001 0.00000 -0.00065 -0.00065 -0.18735 D67 2.47240 0.00000 0.00000 -0.00077 -0.00077 2.47162 D68 0.00287 0.00000 0.00000 -0.00252 -0.00252 0.00035 D69 2.17041 0.00000 0.00000 -0.00274 -0.00274 2.16767 D70 -2.09416 0.00000 0.00000 -0.00279 -0.00279 -2.09696 D71 -2.16431 0.00000 0.00000 -0.00267 -0.00267 -2.16698 D72 0.00324 0.00000 0.00000 -0.00289 -0.00289 0.00035 D73 2.02185 0.00000 0.00000 -0.00294 -0.00294 2.01890 D74 2.10040 0.00000 0.00000 -0.00273 -0.00273 2.09767 D75 -2.01524 0.00000 0.00000 -0.00296 -0.00296 -2.01820 D76 0.00337 0.00000 0.00000 -0.00301 -0.00301 0.00036 D77 -0.30000 0.00000 0.00000 -0.00148 -0.00148 -0.30148 D78 1.78488 -0.00002 0.00000 -0.00168 -0.00168 1.78320 D79 -2.37448 0.00000 0.00000 -0.00158 -0.00158 -2.37607 D80 0.30025 0.00000 0.00000 0.00132 0.00132 0.30158 D81 -1.78451 0.00000 0.00000 0.00140 0.00140 -1.78311 D82 2.37494 0.00000 0.00000 0.00122 0.00122 2.37616 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005092 0.001800 NO RMS Displacement 0.001042 0.001200 YES Predicted change in Energy=-1.119090D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784813 -0.704615 1.529688 2 6 0 1.107847 -1.365957 0.359075 3 6 0 1.107615 1.366828 0.357441 4 6 0 0.784740 0.706821 1.528847 5 1 0 0.317822 -1.243783 2.350026 6 1 0 0.317711 1.246906 2.348560 7 6 0 -0.716170 -0.692362 -0.871095 8 1 0 -0.387770 -1.347213 -1.666555 9 6 0 -0.716561 0.691037 -0.871825 10 1 0 -0.388590 1.345262 -1.667975 11 1 0 0.970125 2.445730 0.304253 12 1 0 0.970547 -2.444944 0.307143 13 6 0 2.115617 0.778779 -0.608078 14 1 0 1.944416 1.170962 -1.619609 15 1 0 3.112809 1.140227 -0.321444 16 6 0 2.115942 -0.778874 -0.606947 17 1 0 1.945254 -1.172567 -1.617974 18 1 0 3.113174 -1.139508 -0.319431 19 8 0 -1.780213 -1.144613 -0.094305 20 8 0 -1.780724 1.143467 -0.095347 21 6 0 -2.578817 -0.000609 0.172937 22 1 0 -3.467473 -0.001085 -0.483015 23 1 0 -2.877466 -0.000203 1.224938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401925 2.732786 0.000000 4 C 1.411436 2.401911 1.382769 0.000000 5 H 1.087077 2.145449 3.377789 2.167303 0.000000 6 H 2.167296 3.377784 2.145433 1.087077 2.490690 7 C 2.831406 2.300889 3.012600 3.157557 3.427656 8 H 3.464658 2.518015 3.701183 3.975478 4.079397 9 C 3.157409 3.012442 2.301175 2.831498 3.897923 10 H 3.975414 3.701211 2.518214 3.464676 4.831822 11 H 3.385367 3.814569 1.088927 2.134902 4.268864 12 H 2.134914 1.088926 3.814567 3.385366 2.458090 13 C 2.922592 2.559468 1.514628 2.518504 4.009140 14 H 3.844546 3.324304 2.155766 3.387189 4.922885 15 H 3.499957 3.280844 2.129093 3.005216 4.542269 16 C 2.518457 1.514635 2.559455 2.922500 3.491857 17 H 3.387238 2.155776 3.324520 3.844656 4.289362 18 H 3.004936 2.129081 3.280571 3.499524 3.866635 19 O 3.067623 2.931798 3.853695 3.555477 3.222785 20 O 3.555014 3.853252 2.932133 3.067617 4.010325 21 C 3.694646 3.935774 3.936205 3.694924 3.830890 22 H 4.756875 4.848252 4.848606 4.757103 4.888648 23 H 3.741839 4.300898 4.301417 3.742191 3.608626 6 7 8 9 10 6 H 0.000000 7 C 3.898185 0.000000 8 H 4.832008 1.081403 0.000000 9 C 3.427767 1.383400 2.212276 0.000000 10 H 4.079349 2.212293 2.692475 1.081402 0.000000 11 H 2.458051 3.751354 4.484906 2.703150 2.635682 12 H 4.268880 2.702740 2.635436 3.751090 4.484864 13 C 3.491893 3.201945 3.450675 2.845785 2.777649 14 H 4.289324 3.333312 3.432564 2.805407 2.340007 15 H 3.866895 4.280371 4.500081 3.894710 3.756990 16 C 4.009045 2.845719 2.777472 3.202167 3.451147 17 H 4.923021 2.805638 2.340056 3.333920 3.433481 18 H 4.541779 3.894631 3.756926 4.280526 4.500555 19 O 4.011015 1.392882 2.109956 2.259536 3.257688 20 O 3.222857 2.259497 3.257684 1.392858 2.109957 21 C 3.831384 2.244545 3.161924 2.244527 3.161871 22 H 4.889060 2.863239 3.563341 2.863166 3.563187 23 H 3.609288 3.089278 4.046450 3.089294 4.046446 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.218834 3.541357 0.000000 14 H 2.505099 4.211362 1.098322 0.000000 15 H 2.585909 4.223489 1.098724 1.746802 0.000000 16 C 3.541364 2.218846 1.557654 2.203807 2.181331 17 H 4.211640 2.505010 2.203784 2.343530 2.897101 18 H 4.223218 2.586042 2.181344 2.897365 2.279736 19 O 4.540240 3.068990 4.375031 4.643415 5.404975 20 O 3.069648 4.539623 3.946817 4.025021 4.898754 21 C 4.312403 4.311701 4.822359 5.004542 5.825850 22 H 5.128252 5.127652 5.638681 5.652794 6.680479 23 H 4.651259 4.650409 5.375652 5.719582 6.290887 16 17 18 19 20 16 C 0.000000 17 H 1.098319 0.000000 18 H 1.098723 1.746809 0.000000 19 O 3.946719 4.025103 4.898566 0.000000 20 O 4.375058 4.643848 5.404852 2.288080 0.000000 21 C 4.822311 5.004805 5.825657 1.420539 1.420507 22 H 5.638691 5.653151 6.680395 2.074993 2.074948 23 H 5.375523 5.719722 6.290537 2.062532 2.062517 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093570 1.806990 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 -0.813474 0.705397 1.466880 2 6 0 -1.102596 1.366347 0.287213 3 6 0 -1.103091 -1.366439 0.286685 4 6 0 -0.813777 -0.706039 1.466609 5 1 0 -0.370063 1.244774 2.300064 6 1 0 -0.370615 -1.245915 2.299602 7 6 0 0.755780 0.691753 -0.889837 8 1 0 0.450527 1.346367 -1.694656 9 6 0 0.755800 -0.691647 -0.890000 10 1 0 0.450624 -1.346108 -1.694971 11 1 0 -0.964438 -2.445400 0.237897 12 1 0 -0.963556 2.445275 0.238810 13 6 0 -2.082805 -0.778511 -0.707599 14 1 0 -1.882759 -1.171155 -1.713642 15 1 0 -3.087914 -1.139571 -0.449553 16 6 0 -2.082721 0.779142 -0.707103 17 1 0 -1.882980 1.172375 -1.712974 18 1 0 -3.087691 1.140164 -0.448467 19 8 0 1.797222 1.144033 -0.083015 20 8 0 1.797114 -1.144048 -0.083123 21 6 0 2.587505 -0.000078 0.207493 22 1 0 3.494617 -0.000113 -0.422688 23 1 0 2.855842 -0.000135 1.267631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534430 0.9990602 0.9274334 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 649.1467649459 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 -0.000025 -0.000050 Ang= 0.02 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 8 cycles NFock= 8 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 0.000004456 0.000001366 0.000003293 2 6 0.000000722 0.000000673 -0.000001896 3 6 -0.000000767 -0.000000631 0.000002062 4 6 -0.000000710 -0.000001540 -0.000000927 5 1 0.000000501 0.000000551 -0.000000287 6 1 0.000000889 0.000000015 -0.000000070 7 6 -0.000007559 -0.000002861 0.000004891 8 1 -0.000004732 0.000000689 -0.000002110 9 6 -0.000003068 -0.000003659 0.000003092 10 1 0.000000045 0.000000907 0.000001496 11 1 -0.000000331 0.000000092 -0.000001595 12 1 0.000001638 -0.000000334 0.000000727 13 6 -0.000000204 0.000002477 0.000001118 14 1 -0.000001258 -0.000000146 -0.000000999 15 1 -0.000000380 0.000001224 -0.000002153 16 6 -0.000002492 -0.000003855 -0.000002529 17 1 -0.000001046 -0.000000781 -0.000001318 18 1 -0.000000189 -0.000000286 -0.000001629 19 8 0.000000230 0.000008102 -0.000002538 20 8 0.000003900 0.000011347 -0.000000671 21 6 0.000009477 -0.000010768 -0.000000945 22 1 -0.000000215 -0.000003636 0.000002209 23 1 0.000001093 0.000001057 0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011347 RMS 0.000003185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010603 RMS 0.000001801 Search for a saddle point. Step number 20 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 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03769 0.00042 0.00213 0.00363 0.00564 Eigenvalues --- 0.01343 0.01473 0.01496 0.01627 0.02334 Eigenvalues --- 0.02412 0.02545 0.02802 0.03157 0.03536 Eigenvalues --- 0.03641 0.04084 0.04358 0.04700 0.05096 Eigenvalues --- 0.05204 0.05465 0.06350 0.07233 0.07457 Eigenvalues --- 0.07513 0.07964 0.08546 0.09066 0.09599 Eigenvalues --- 0.10270 0.10468 0.10674 0.11300 0.11815 Eigenvalues --- 0.11871 0.12678 0.14571 0.18656 0.18937 Eigenvalues --- 0.24207 0.25474 0.25835 0.25893 0.28663 Eigenvalues --- 0.29462 0.29894 0.30416 0.31518 0.31902 Eigenvalues --- 0.31924 0.32795 0.34009 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37800 0.38794 0.39224 Eigenvalues --- 0.41544 0.41589 0.43860 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.57026 0.55842 0.17625 -0.17130 -0.15487 D67 R13 D56 D3 D33 1 0.14937 -0.12158 0.11862 -0.11591 0.11335 RFO step: Lambda0=2.481105599D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029331 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 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34805 0.00000 0.00000 0.00027 0.00027 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86223 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34859 0.00000 0.00000 -0.00022 -0.00022 4.34837 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61424 R14 2.63217 -0.00001 0.00000 -0.00007 -0.00007 2.63210 R15 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63212 0.00000 0.00000 0.00001 0.00001 2.63213 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R20 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68443 -0.00001 0.00000 -0.00006 -0.00006 2.68437 R23 2.68437 0.00000 0.00000 0.00006 0.00006 2.68443 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06892 0.00000 0.00000 0.00002 0.00002 2.06894 A2 2.09669 0.00000 0.00000 -0.00002 -0.00002 2.09667 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 1.69855 0.00000 0.00000 -0.00007 -0.00007 1.69848 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 2.10603 0.00000 0.00000 0.00008 0.00008 2.10610 A7 1.73618 0.00000 0.00000 0.00008 0.00008 1.73626 A8 1.64402 0.00000 0.00000 -0.00012 -0.00012 1.64390 A9 2.02369 0.00000 0.00000 -0.00002 -0.00002 2.02368 A10 1.69841 0.00000 0.00000 0.00011 0.00011 1.69852 A11 2.07694 0.00000 0.00000 0.00001 0.00001 2.07696 A12 2.10610 0.00000 0.00000 -0.00007 -0.00007 2.10604 A13 1.73634 0.00000 0.00000 -0.00008 -0.00008 1.73626 A14 1.64388 0.00000 0.00000 0.00008 0.00008 1.64396 A15 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A16 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A17 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09667 0.00000 0.00000 0.00002 0.00002 2.09669 A19 1.54605 0.00000 0.00000 -0.00006 -0.00006 1.54599 A20 1.86843 0.00000 0.00000 -0.00005 -0.00005 1.86838 A21 1.78480 0.00000 0.00000 0.00010 0.00010 1.78490 A22 2.22088 0.00000 0.00000 0.00001 0.00001 2.22090 A23 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A24 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90155 A25 1.86833 0.00000 0.00000 0.00004 0.00004 1.86838 A26 1.54599 0.00000 0.00000 0.00009 0.00009 1.54608 A27 1.78489 0.00000 0.00000 -0.00007 -0.00007 1.78482 A28 2.22091 0.00000 0.00000 -0.00003 -0.00003 2.22088 A29 1.90154 0.00000 0.00000 0.00004 0.00004 1.90157 A30 2.03267 0.00000 0.00000 -0.00005 -0.00005 2.03262 A31 1.92274 0.00000 0.00000 0.00001 0.00001 1.92275 A32 1.88598 0.00000 0.00000 -0.00003 -0.00003 1.88595 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A34 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A35 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93666 A36 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A37 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A38 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92273 A39 1.88595 0.00000 0.00000 0.00003 0.00003 1.88599 A40 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A41 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A42 1.83826 0.00000 0.00000 -0.00002 -0.00002 1.83824 A43 1.84720 0.00000 0.00000 0.00003 0.00003 1.84723 A44 1.84723 -0.00001 0.00000 -0.00003 -0.00003 1.84720 A45 1.87258 0.00001 0.00000 0.00003 0.00003 1.87261 A46 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91794 A47 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A48 1.91794 0.00000 0.00000 0.00002 0.00002 1.91796 A49 1.91221 0.00000 0.00000 -0.00002 -0.00002 1.91219 A50 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93004 D1 -1.15243 0.00000 0.00000 0.00012 0.00012 -1.15232 D2 -2.98727 0.00000 0.00000 0.00007 0.00007 -2.98720 D3 0.58100 0.00000 0.00000 -0.00005 -0.00005 0.58094 D4 1.73964 0.00000 0.00000 0.00005 0.00005 1.73969 D5 -0.09519 0.00000 0.00000 0.00000 0.00000 -0.09519 D6 -2.81011 0.00000 0.00000 -0.00012 -0.00012 -2.81023 D7 0.00007 0.00000 0.00000 -0.00016 -0.00016 -0.00008 D8 2.89305 0.00000 0.00000 -0.00012 -0.00012 2.89293 D9 -2.89295 0.00000 0.00000 -0.00009 -0.00009 -2.89303 D10 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D11 -3.04003 0.00000 0.00000 0.00032 0.00032 -3.03971 D12 0.99634 0.00000 0.00000 0.00034 0.00034 0.99668 D13 -1.00163 0.00000 0.00000 0.00032 0.00032 -1.00130 D14 -0.92588 0.00000 0.00000 0.00031 0.00031 -0.92557 D15 3.11049 0.00000 0.00000 0.00033 0.00033 3.11082 D16 1.11252 0.00000 0.00000 0.00031 0.00031 1.11284 D17 1.11960 0.00000 0.00000 0.00028 0.00028 1.11988 D18 -1.12721 0.00000 0.00000 0.00030 0.00030 -1.12692 D19 -3.12518 0.00000 0.00000 0.00028 0.00028 -3.12490 D20 -0.55074 0.00000 0.00000 0.00050 0.00050 -0.55024 D21 -2.72568 0.00000 0.00000 0.00049 0.00049 -2.72519 D22 1.55782 0.00000 0.00000 0.00051 0.00051 1.55833 D23 1.21327 0.00000 0.00000 0.00036 0.00036 1.21363 D24 -0.96167 0.00000 0.00000 0.00035 0.00035 -0.96132 D25 -2.96135 0.00000 0.00000 0.00036 0.00036 -2.96099 D26 3.00514 0.00000 0.00000 0.00038 0.00038 3.00552 D27 0.83020 0.00000 0.00000 0.00037 0.00037 0.83057 D28 -1.16948 0.00000 0.00000 0.00039 0.00039 -1.16910 D29 1.15227 0.00000 0.00000 0.00010 0.00010 1.15236 D30 -1.73976 0.00000 0.00000 0.00006 0.00006 -1.73971 D31 2.98720 0.00000 0.00000 0.00007 0.00007 2.98727 D32 0.09517 0.00000 0.00000 0.00003 0.00003 0.09520 D33 -0.58093 0.00000 0.00000 -0.00006 -0.00006 -0.58098 D34 2.81023 0.00000 0.00000 -0.00009 -0.00009 2.81013 D35 -0.99669 0.00000 0.00000 0.00035 0.00035 -0.99634 D36 3.03969 0.00000 0.00000 0.00035 0.00035 3.04004 D37 1.00125 0.00000 0.00000 0.00038 0.00038 1.00163 D38 -3.11083 0.00000 0.00000 0.00033 0.00033 -3.11050 D39 0.92555 0.00000 0.00000 0.00032 0.00032 0.92588 D40 -1.11289 0.00000 0.00000 0.00036 0.00036 -1.11253 D41 1.12689 0.00000 0.00000 0.00032 0.00032 1.12721 D42 -1.11992 0.00000 0.00000 0.00031 0.00031 -1.11960 D43 3.12483 0.00000 0.00000 0.00035 0.00035 3.12518 D44 2.72518 0.00000 0.00000 0.00049 0.00049 2.72567 D45 -1.55834 0.00000 0.00000 0.00050 0.00050 -1.55784 D46 0.55021 0.00000 0.00000 0.00050 0.00050 0.55071 D47 0.96141 0.00000 0.00000 0.00032 0.00032 0.96173 D48 2.96107 0.00000 0.00000 0.00033 0.00033 2.96140 D49 -1.21356 0.00000 0.00000 0.00033 0.00033 -1.21323 D50 -0.83057 0.00000 0.00000 0.00037 0.00037 -0.83020 D51 1.16910 0.00000 0.00000 0.00038 0.00038 1.16948 D52 -3.00553 0.00000 0.00000 0.00038 0.00038 -3.00515 D53 0.00021 0.00000 0.00000 -0.00040 -0.00040 -0.00019 D54 1.77295 0.00000 0.00000 -0.00026 -0.00026 1.77269 D55 -1.91776 0.00000 0.00000 -0.00036 -0.00036 -1.91812 D56 -1.77268 0.00000 0.00000 -0.00028 -0.00028 -1.77296 D57 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D58 2.59253 0.00000 0.00000 -0.00024 -0.00024 2.59229 D59 1.91813 0.00000 0.00000 -0.00031 -0.00031 1.91782 D60 -2.59231 0.00000 0.00000 -0.00017 -0.00017 -2.59248 D61 0.00016 0.00000 0.00000 -0.00027 -0.00027 -0.00011 D62 2.16062 0.00000 0.00000 0.00011 0.00011 2.16073 D63 -2.47180 0.00000 0.00000 0.00009 0.00009 -2.47170 D64 0.18709 0.00000 0.00000 0.00012 0.00012 0.18721 D65 -2.16080 0.00000 0.00000 0.00029 0.00029 -2.16051 D66 -0.18735 0.00000 0.00000 0.00032 0.00032 -0.18703 D67 2.47162 0.00000 0.00000 0.00023 0.00023 2.47185 D68 0.00035 0.00000 0.00000 -0.00067 -0.00067 -0.00032 D69 2.16767 0.00000 0.00000 -0.00068 -0.00068 2.16699 D70 -2.09696 0.00000 0.00000 -0.00070 -0.00070 -2.09765 D71 -2.16698 0.00000 0.00000 -0.00067 -0.00067 -2.16765 D72 0.00035 0.00000 0.00000 -0.00069 -0.00069 -0.00034 D73 2.01890 0.00000 0.00000 -0.00070 -0.00070 2.01820 D74 2.09767 0.00000 0.00000 -0.00069 -0.00069 2.09698 D75 -2.01820 0.00000 0.00000 -0.00070 -0.00070 -2.01890 D76 0.00036 0.00000 0.00000 -0.00072 -0.00072 -0.00036 D77 -0.30148 0.00000 0.00000 0.00007 0.00007 -0.30140 D78 1.78320 0.00000 0.00000 0.00010 0.00010 1.78330 D79 -2.37607 0.00000 0.00000 0.00008 0.00008 -2.37599 D80 0.30158 0.00000 0.00000 -0.00025 -0.00025 0.30133 D81 -1.78311 0.00000 0.00000 -0.00025 -0.00025 -1.78336 D82 2.37616 0.00000 0.00000 -0.00023 -0.00023 2.37593 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-4.216904D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3009 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3012 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1316 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7626 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3197 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.001 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6664 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4757 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1954 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9491 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3117 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0001 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6709 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4849 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1873 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9486 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5419 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7619 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1303 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5823 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0533 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2612 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2471 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4612 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9514 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0476 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5789 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2665 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.249 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.95 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4633 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1647 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0586 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8253 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3234 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9637 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1833 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8258 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1652 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0573 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.962 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1844 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3243 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8367 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8385 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2911 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8914 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5607 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8899 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5617 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.584 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0296 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.158 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2887 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6743 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4541 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0074 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0042 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7594 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7538 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0015 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.181 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.086 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3889 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0492 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2178 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7429 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1484 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5845 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0595 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5552 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1702 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2566 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5152 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0998 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.673 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1817 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5667 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -67.0065 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0201 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6812 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1541 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4529 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2847 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0141 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.1062 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1613 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3674 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2372 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0303 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7636 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.566 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1665 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0396 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1413 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2862 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.525 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0846 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6571 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5318 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.588 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9845 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.2044 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.012 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5828 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8796 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5671 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0036 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5412 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.9009 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5283 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0093 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.7943 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6235 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7196 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.8049 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7346 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6135 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.02 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1984 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1468 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1585 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0199 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6746 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1874 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6341 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0206 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2733 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1697 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1387 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2792 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.1648 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 136.1439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784813 -0.704615 1.529688 2 6 0 1.107847 -1.365957 0.359075 3 6 0 1.107615 1.366828 0.357441 4 6 0 0.784740 0.706821 1.528847 5 1 0 0.317822 -1.243783 2.350026 6 1 0 0.317711 1.246906 2.348560 7 6 0 -0.716170 -0.692362 -0.871095 8 1 0 -0.387770 -1.347213 -1.666555 9 6 0 -0.716561 0.691037 -0.871825 10 1 0 -0.388590 1.345262 -1.667975 11 1 0 0.970125 2.445730 0.304253 12 1 0 0.970547 -2.444944 0.307143 13 6 0 2.115617 0.778779 -0.608078 14 1 0 1.944416 1.170962 -1.619609 15 1 0 3.112809 1.140227 -0.321444 16 6 0 2.115942 -0.778874 -0.606947 17 1 0 1.945254 -1.172567 -1.617974 18 1 0 3.113174 -1.139508 -0.319431 19 8 0 -1.780213 -1.144613 -0.094305 20 8 0 -1.780724 1.143467 -0.095347 21 6 0 -2.578817 -0.000609 0.172937 22 1 0 -3.467473 -0.001085 -0.483015 23 1 0 -2.877466 -0.000203 1.224938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401925 2.732786 0.000000 4 C 1.411436 2.401911 1.382769 0.000000 5 H 1.087077 2.145449 3.377789 2.167303 0.000000 6 H 2.167296 3.377784 2.145433 1.087077 2.490690 7 C 2.831406 2.300889 3.012600 3.157557 3.427656 8 H 3.464658 2.518015 3.701183 3.975478 4.079397 9 C 3.157409 3.012442 2.301175 2.831498 3.897923 10 H 3.975414 3.701211 2.518214 3.464676 4.831822 11 H 3.385367 3.814569 1.088927 2.134902 4.268864 12 H 2.134914 1.088926 3.814567 3.385366 2.458090 13 C 2.922592 2.559468 1.514628 2.518504 4.009140 14 H 3.844546 3.324304 2.155766 3.387189 4.922885 15 H 3.499957 3.280844 2.129093 3.005216 4.542269 16 C 2.518457 1.514635 2.559455 2.922500 3.491857 17 H 3.387238 2.155776 3.324520 3.844656 4.289362 18 H 3.004936 2.129081 3.280571 3.499524 3.866635 19 O 3.067623 2.931798 3.853695 3.555477 3.222785 20 O 3.555014 3.853252 2.932133 3.067617 4.010325 21 C 3.694646 3.935774 3.936205 3.694924 3.830890 22 H 4.756875 4.848252 4.848606 4.757103 4.888648 23 H 3.741839 4.300898 4.301417 3.742191 3.608626 6 7 8 9 10 6 H 0.000000 7 C 3.898185 0.000000 8 H 4.832008 1.081403 0.000000 9 C 3.427767 1.383400 2.212276 0.000000 10 H 4.079349 2.212293 2.692475 1.081402 0.000000 11 H 2.458051 3.751354 4.484906 2.703150 2.635682 12 H 4.268880 2.702740 2.635436 3.751090 4.484864 13 C 3.491893 3.201945 3.450675 2.845785 2.777649 14 H 4.289324 3.333312 3.432564 2.805407 2.340007 15 H 3.866895 4.280371 4.500081 3.894710 3.756990 16 C 4.009045 2.845719 2.777472 3.202167 3.451147 17 H 4.923021 2.805638 2.340056 3.333920 3.433481 18 H 4.541779 3.894631 3.756926 4.280526 4.500555 19 O 4.011015 1.392882 2.109956 2.259536 3.257688 20 O 3.222857 2.259497 3.257684 1.392858 2.109957 21 C 3.831384 2.244545 3.161924 2.244527 3.161871 22 H 4.889060 2.863239 3.563341 2.863166 3.563187 23 H 3.609288 3.089278 4.046450 3.089294 4.046446 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.218834 3.541357 0.000000 14 H 2.505099 4.211362 1.098322 0.000000 15 H 2.585909 4.223489 1.098724 1.746802 0.000000 16 C 3.541364 2.218846 1.557654 2.203807 2.181331 17 H 4.211640 2.505010 2.203784 2.343530 2.897101 18 H 4.223218 2.586042 2.181344 2.897365 2.279736 19 O 4.540240 3.068990 4.375031 4.643415 5.404975 20 O 3.069648 4.539623 3.946817 4.025021 4.898754 21 C 4.312403 4.311701 4.822359 5.004542 5.825850 22 H 5.128252 5.127652 5.638681 5.652794 6.680479 23 H 4.651259 4.650409 5.375652 5.719582 6.290887 16 17 18 19 20 16 C 0.000000 17 H 1.098319 0.000000 18 H 1.098723 1.746809 0.000000 19 O 3.946719 4.025103 4.898566 0.000000 20 O 4.375058 4.643848 5.404852 2.288080 0.000000 21 C 4.822311 5.004805 5.825657 1.420539 1.420507 22 H 5.638691 5.653151 6.680395 2.074993 2.074948 23 H 5.375523 5.719722 6.290537 2.062532 2.062517 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093570 1.806990 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 -0.813474 0.705397 1.466880 2 6 0 -1.102596 1.366347 0.287213 3 6 0 -1.103091 -1.366439 0.286685 4 6 0 -0.813777 -0.706039 1.466609 5 1 0 -0.370063 1.244774 2.300064 6 1 0 -0.370615 -1.245915 2.299602 7 6 0 0.755780 0.691753 -0.889837 8 1 0 0.450527 1.346367 -1.694656 9 6 0 0.755800 -0.691647 -0.890000 10 1 0 0.450624 -1.346108 -1.694971 11 1 0 -0.964438 -2.445400 0.237897 12 1 0 -0.963556 2.445275 0.238810 13 6 0 -2.082805 -0.778511 -0.707599 14 1 0 -1.882759 -1.171155 -1.713642 15 1 0 -3.087914 -1.139571 -0.449553 16 6 0 -2.082721 0.779142 -0.707103 17 1 0 -1.882980 1.172375 -1.712974 18 1 0 -3.087691 1.140164 -0.448467 19 8 0 1.797222 1.144033 -0.083015 20 8 0 1.797114 -1.144048 -0.083123 21 6 0 2.587505 -0.000078 0.207493 22 1 0 3.494617 -0.000113 -0.422688 23 1 0 2.855842 -0.000135 1.267631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534430 0.9990602 0.9274334 ********************************************************************** 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 -1.00640 -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 -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12042 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31432 1.32933 1.39991 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56388 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67984 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18121 2.18371 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27824 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75477 Alpha virt. eigenvalues -- 2.76758 2.80347 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01187 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28837 4.36077 4.37992 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 -0.00002 0.00002 -0.00001 -0.00016 0.00014 2 2S -0.00006 0.00005 -0.00003 -0.00021 0.00032 3 2PX -0.00002 0.00007 -0.00004 -0.00009 0.00005 4 2PY 0.00000 0.00001 0.00001 0.00005 0.00003 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 6 3S 0.00078 -0.00057 0.00056 0.00021 -0.00042 7 3PX 0.00007 -0.00007 0.00004 0.00015 -0.00041 8 3PY -0.00023 0.00017 0.00012 -0.00018 0.00110 9 3PZ -0.00023 0.00024 -0.00013 -0.00010 -0.00054 10 4XX -0.00004 0.00008 -0.00003 -0.00015 0.00015 11 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 14 4XZ 0.00000 -0.00002 0.00002 -0.00003 0.00002 15 4YZ 0.00001 -0.00001 0.00000 -0.00004 -0.00001 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 17 2S 0.00004 -0.00013 0.00008 -0.00040 0.00093 18 2PX 0.00000 0.00005 0.00004 -0.00006 0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 20 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 21 3S -0.00047 0.00093 -0.00054 0.00144 -0.00417 22 3PX -0.00004 -0.00014 -0.00018 0.00078 -0.00116 23 3PY 0.00021 -0.00037 0.00038 -0.00028 0.00133 24 3PZ -0.00002 -0.00032 -0.00029 -0.00005 -0.00027 25 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 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0.00063 184 4XZ 0.00000 0.00007 0.00014 0.00043 0.00060 185 4YZ -0.00001 0.00021 0.00065 0.00050 0.00100 186 22 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00109 0.00071 -0.00113 -0.00457 161 162 163 164 165 161 3S 0.76067 162 3PX 0.00000 0.23556 163 3PY 0.00000 0.00000 0.27451 164 3PZ 0.00000 0.00000 0.00000 0.33561 165 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 166 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00079 -0.00067 -0.00307 -0.00002 -0.00001 172 2S -0.01391 0.00714 0.03007 -0.00002 0.00015 173 2PX 0.00530 -0.00185 0.02629 0.00031 -0.00040 174 2PY 0.00750 0.01886 0.01948 0.00196 -0.00013 175 2PZ 0.00095 0.00035 0.00330 -0.00370 0.00004 176 3S -0.06101 0.00328 0.02318 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01058 0.00206 -0.00054 178 3PY -0.00380 0.01216 -0.00008 0.00064 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00420 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00072 -0.02470 -0.00359 -0.00543 0.00050 188 23 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 189 2S -0.00660 0.00501 -0.00346 -0.01726 -0.00005 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38991 174 2PY 0.00000 0.00000 0.00000 0.29478 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46072 176 3S -0.02752 0.21127 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07400 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00180 0.03145 0.06348 0.00000 0.03567 187 2S -0.00075 0.01103 0.03862 0.00000 0.02491 188 23 H 1S -0.00195 0.03454 0.00450 0.00000 0.09811 189 2S -0.00120 0.01835 0.00137 0.00000 0.05859 176 177 178 179 180 176 3S 0.23162 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04236 0.02813 0.00000 0.01372 0.00400 187 2S 0.02201 0.01757 0.00000 0.00989 0.00634 188 23 H 1S 0.03952 0.00464 0.00000 0.04427 -0.00138 189 2S 0.02207 0.00352 0.00000 0.03579 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00044 0.00000 0.00467 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 189 2S -0.00220 0.00714 0.00000 0.00041 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12519 0.21156 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04313 0.11188 0.15547 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70787 3 2PX 0.60697 4 2PY 0.74878 5 2PZ 0.72128 6 3S 0.49776 7 3PX 0.40281 8 3PY 0.20001 9 3PZ 0.21534 10 4XX -0.01974 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60228 19 2PY 0.72574 20 2PZ 0.69715 21 3S 0.58680 22 3PX 0.33966 23 3PY 0.24545 24 3PZ 0.24620 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60224 34 2PY 0.72573 35 2PZ 0.69720 36 3S 0.58677 37 3PX 0.33975 38 3PY 0.24541 39 3PZ 0.24616 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60696 49 2PY 0.74878 50 2PZ 0.72129 51 3S 0.49775 52 3PX 0.40281 53 3PY 0.20003 54 3PZ 0.21532 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00312 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60644 68 2PY 0.75458 69 2PZ 0.64390 70 3S 0.48908 71 3PX 0.27371 72 3PY 0.17607 73 3PZ 0.24781 74 4XX -0.00673 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31107 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60644 85 2PY 0.75456 86 2PZ 0.64392 87 3S 0.48906 88 3PX 0.27376 89 3PY 0.17607 90 3PZ 0.24777 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00146 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34212 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70887 106 2PY 0.68425 107 2PZ 0.71024 108 3S 0.58576 109 3PX 0.31163 110 3PY 0.27241 111 3PZ 0.30476 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00535 117 4YZ 0.00751 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70886 125 2PY 0.68425 126 2PZ 0.71024 127 3S 0.58576 128 3PX 0.31161 129 3PY 0.27243 130 3PZ 0.30474 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00536 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90460 144 2PY 0.96623 145 2PZ 1.04404 146 3S 1.01132 147 3PX 0.48632 148 3PY 0.56109 149 3PZ 0.60068 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00583 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90462 159 2PY 0.96626 160 2PZ 1.04401 161 3S 1.01130 162 3PX 0.48633 163 3PY 0.56110 164 3PZ 0.60065 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67631 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44898 177 3PX 0.18879 178 3PY 0.10122 179 3PZ 0.28845 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01633 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54104 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863772 0.567543 -0.040452 0.513842 0.366956 -0.050071 2 C 0.567543 4.996786 -0.023077 -0.040452 -0.049077 0.005863 3 C -0.040452 -0.023077 4.996717 0.567576 0.005862 -0.049076 4 C 0.513842 -0.040452 0.567576 4.863701 -0.050069 0.366953 5 H 0.366956 -0.049077 0.005862 -0.050069 0.612031 -0.007056 6 H -0.050071 0.005863 -0.049076 0.366953 -0.007056 0.612035 7 C -0.014285 0.108688 -0.005096 -0.027133 0.000046 0.000247 8 H -0.000241 -0.025393 0.001566 0.001155 -0.000105 0.000012 9 C -0.027145 -0.005100 0.108671 -0.014272 0.000247 0.000047 10 H 0.001156 0.001567 -0.025381 -0.000242 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038390 -0.000146 -0.007911 12 H -0.038390 0.361728 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030121 -0.035087 0.371249 -0.024797 -0.000116 0.005622 14 H 0.000899 0.001627 -0.037711 0.003488 0.000016 -0.000185 15 H 0.001826 0.002207 -0.034289 -0.005804 -0.000002 -0.000064 16 C -0.024795 0.371228 -0.035095 -0.030114 0.005622 -0.000116 17 H 0.003491 -0.037706 0.001631 0.000899 -0.000185 0.000016 18 H -0.005809 -0.034289 0.002203 0.001829 -0.000064 -0.000002 19 O 0.001624 -0.020452 -0.000062 0.002492 0.000455 -0.000013 20 O 0.002497 -0.000064 -0.020437 0.001626 -0.000013 0.000455 21 C 0.002094 0.001062 0.001062 0.002093 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000087 7 8 9 10 11 12 1 C -0.014285 -0.000241 -0.027145 0.001156 0.007059 -0.038390 2 C 0.108688 -0.025393 -0.005100 0.001567 0.000197 0.361728 3 C -0.005096 0.001566 0.108671 -0.025381 0.361728 0.000197 4 C -0.027133 0.001155 -0.014272 -0.000242 -0.038390 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007911 -0.000146 7 C 4.925844 0.363410 0.511381 -0.045554 0.000944 -0.008930 8 H 0.363410 0.566957 -0.045549 -0.000242 -0.000045 0.000006 9 C 0.511381 -0.045549 4.925817 0.363413 -0.008921 0.000945 10 H -0.045554 -0.000242 0.363413 0.566945 0.000008 -0.000045 11 H 0.000944 -0.000045 -0.008921 0.000008 0.610159 -0.000003 12 H -0.008930 0.000006 0.000945 -0.000045 -0.000003 0.610150 13 C -0.008675 0.000177 -0.016321 -0.002068 -0.053193 0.005215 14 H 0.000464 -0.000511 -0.005290 0.007913 -0.001210 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000543 -0.000109 16 C -0.016340 -0.002064 -0.008677 0.000178 0.005215 -0.053189 17 H -0.005286 0.007911 0.000464 -0.000510 -0.000165 -0.001213 18 H 0.002107 -0.000275 0.000388 0.000014 -0.000109 -0.000541 19 O 0.232645 -0.034865 -0.040898 0.002094 -0.000014 0.000695 20 O -0.040897 0.002095 0.232653 -0.034865 0.000694 -0.000014 21 C -0.062510 0.005511 -0.062514 0.005511 -0.000074 -0.000074 22 H 0.005053 0.000721 0.005052 0.000721 0.000000 0.000000 23 H 0.005085 -0.000316 0.005087 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030121 0.000899 0.001826 -0.024795 0.003491 -0.005809 2 C -0.035087 0.001627 0.002207 0.371228 -0.037706 -0.034289 3 C 0.371249 -0.037711 -0.034289 -0.035095 0.001631 0.002203 4 C -0.024797 0.003488 -0.005804 -0.030114 0.000899 0.001829 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008675 0.000464 0.000388 -0.016340 -0.005286 0.002107 8 H 0.000177 -0.000511 0.000014 -0.002064 0.007911 -0.000275 9 C -0.016321 -0.005290 0.002106 -0.008677 0.000464 0.000388 10 H -0.002068 0.007913 -0.000275 0.000178 -0.000510 0.000014 11 H -0.053193 -0.001210 -0.000543 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053189 -0.001213 -0.000541 13 C 5.075074 0.356907 0.368643 0.329148 -0.028747 -0.035154 14 H 0.356907 0.625254 -0.043452 -0.028743 -0.011487 0.004712 15 H 0.368643 -0.043452 0.601477 -0.035155 0.004710 -0.010680 16 C 0.329148 -0.028743 -0.035155 5.075090 0.356914 0.368642 17 H -0.028747 -0.011487 0.004710 0.356914 0.625237 -0.043447 18 H -0.035154 0.004712 -0.010680 0.368642 -0.043447 0.601467 19 O 0.000171 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000366 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001624 0.002497 0.002094 0.000173 -0.000027 2 C -0.020452 -0.000064 0.001062 -0.000104 0.000223 3 C -0.000062 -0.020437 0.001062 -0.000104 0.000223 4 C 0.002492 0.001626 0.002093 0.000173 -0.000027 5 H 0.000455 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000455 0.000109 0.000002 0.000087 7 C 0.232645 -0.040897 -0.062510 0.005053 0.005085 8 H -0.034865 0.002095 0.005511 0.000721 -0.000316 9 C -0.040898 0.232653 -0.062514 0.005052 0.005087 10 H 0.002094 -0.034865 0.005511 0.000721 -0.000316 11 H -0.000014 0.000694 -0.000074 0.000000 0.000003 12 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000171 0.000366 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198908 -0.046020 0.265664 -0.050472 -0.034079 20 O -0.046020 8.198843 0.265677 -0.050473 -0.034079 21 C 0.265664 0.265677 4.653398 0.344922 0.370048 22 H -0.050472 -0.050473 0.344922 0.685958 -0.067644 23 H -0.034079 -0.034079 0.370048 -0.067644 0.603066 Mulliken charges: 1 1 C -0.101595 2 C -0.147918 3 C -0.147904 4 C -0.101584 5 H 0.123299 6 H 0.123298 7 C 0.078406 8 H 0.160069 9 C 0.078416 10 H 0.160070 11 H 0.124719 12 H 0.124731 13 C -0.278298 14 H 0.127345 15 H 0.149025 16 C -0.278292 17 H 0.127346 18 H 0.149031 19 O -0.478354 20 O -0.478329 21 C 0.207926 22 H 0.126013 23 H 0.152580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021703 2 C -0.023186 3 C -0.023186 4 C 0.021715 7 C 0.238475 9 C 0.238486 13 C -0.001928 16 C -0.001915 19 O -0.478354 20 O -0.478329 21 C 0.486519 Electronic spatial extent (au): = 1485.1595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5571 YY= -66.3030 ZZ= -62.1439 XY= -0.0007 XZ= 2.8241 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3017 ZZ= 1.8574 XY= -0.0007 XZ= 2.8241 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7703 YYY= -0.0001 ZZZ= -0.9034 XYY= -4.0794 XXY= -0.0022 XXZ= 0.4501 XZZ= 11.0203 YZZ= -0.0017 YYZ= -2.8063 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8930 YYYY= -453.5174 ZZZZ= -374.8148 XXXY= -0.0092 XXXZ= 18.8582 YYYX= 0.0034 YYYZ= -0.0013 ZZZX= 10.3967 ZZZY= -0.0013 XXYY= -281.2217 XXZZ= -255.2254 YYZZ= -134.4993 XXYZ= 0.0024 YYXZ= 1.1864 ZZXY= -0.0005 N-N= 6.491467649459D+02 E-N=-2.463401319659D+03 KE= 4.958692499554D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026257 2 O -19.168140 29.026362 3 O -10.286020 15.888300 4 O -10.237378 15.880866 5 O -10.236771 15.892191 6 O -10.185785 15.881676 7 O -10.185614 15.887770 8 O -10.184999 15.891302 9 O -10.184983 15.885114 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102107 2.290464 13 O -1.006400 2.783783 14 O -0.830584 1.393773 15 O -0.761098 1.732919 16 O -0.735994 1.473517 17 O -0.729959 1.511907 18 O -0.641461 1.871413 19 O -0.607847 1.696243 20 O -0.606734 1.505627 21 O -0.585296 1.405906 22 O -0.528807 1.344196 23 O -0.500668 1.235649 24 O -0.494693 0.988540 25 O -0.470844 1.372467 26 O -0.453095 1.129681 27 O -0.451442 1.558056 28 O -0.439884 1.455836 29 O -0.408474 1.373782 30 O -0.397519 1.222879 31 O -0.388483 1.335105 32 O -0.379529 1.738189 33 O -0.362682 1.577261 34 O -0.351208 2.030292 35 O -0.345828 1.372124 36 O -0.328495 2.080076 37 O -0.322521 1.474840 38 O -0.317249 1.376130 39 O -0.274647 1.485733 40 O -0.196483 1.364460 41 O -0.190518 1.731238 42 V -0.004620 1.485932 43 V 0.015433 1.609501 44 V 0.081001 0.915251 45 V 0.109306 1.687714 46 V 0.112675 1.183793 47 V 0.119652 0.934087 48 V 0.130578 1.027791 49 V 0.133833 1.168509 50 V 0.145665 1.769744 51 V 0.154504 1.476333 52 V 0.169648 1.340491 53 V 0.171650 1.166052 54 V 0.175192 1.480659 55 V 0.180016 1.673790 56 V 0.197235 1.280025 57 V 0.202998 1.210212 58 V 0.212512 2.247476 59 V 0.242896 1.377340 60 V 0.243186 1.426369 61 V 0.247892 1.298390 62 V 0.305769 1.659875 63 V 0.317430 1.461581 64 V 0.328665 1.784480 65 V 0.375846 2.420497 66 V 0.435524 1.974851 67 V 0.470780 1.836075 68 V 0.482678 1.849496 69 V 0.487318 1.723710 70 V 0.505738 1.943705 71 V 0.530409 2.089088 72 V 0.534099 2.108709 73 V 0.546820 2.682740 74 V 0.570171 2.010557 75 V 0.573647 2.105153 76 V 0.582499 1.893014 77 V 0.582920 2.333103 78 V 0.605968 2.037521 79 V 0.626450 1.941510 80 V 0.646687 2.544733 81 V 0.651717 2.585742 82 V 0.680285 2.396481 83 V 0.691770 2.207418 84 V 0.725479 2.419972 85 V 0.738152 2.502923 86 V 0.747096 2.102209 87 V 0.763057 2.595434 88 V 0.804860 2.689981 89 V 0.813023 2.493307 90 V 0.824739 2.636279 91 V 0.835675 2.550320 92 V 0.847816 2.543885 93 V 0.849115 2.717480 94 V 0.859119 2.467516 95 V 0.866605 2.758919 96 V 0.882303 2.477159 97 V 0.888054 2.763389 98 V 0.891083 2.716576 99 V 0.897254 2.421023 100 V 0.904018 2.640390 101 V 0.919498 2.645908 102 V 0.950553 2.581717 103 V 0.962274 2.723190 104 V 0.973371 2.502566 105 V 0.985601 2.701943 106 V 1.011352 2.626796 107 V 1.053438 2.444063 108 V 1.076125 2.863399 109 V 1.120422 2.670337 110 V 1.129680 2.448752 111 V 1.140314 2.491360 112 V 1.148116 2.912319 113 V 1.199607 2.731532 114 V 1.202991 2.410100 115 V 1.251519 2.443022 116 V 1.289974 2.614838 117 V 1.314321 3.088074 118 V 1.329334 2.513766 119 V 1.399914 2.550916 120 V 1.415043 2.593792 121 V 1.441403 2.613840 122 V 1.462974 2.614746 123 V 1.486727 2.665706 124 V 1.533136 2.751270 125 V 1.563881 2.815531 126 V 1.584151 2.784694 127 V 1.629000 2.826460 128 V 1.644031 2.794669 129 V 1.679840 2.875065 130 V 1.732430 2.883900 131 V 1.746840 2.873344 132 V 1.759799 3.108731 133 V 1.792163 3.008127 134 V 1.857995 3.081154 135 V 1.870888 3.167655 136 V 1.893827 3.375170 137 V 1.898634 3.265991 138 V 1.944171 3.272826 139 V 1.961289 3.454048 140 V 1.963133 3.439991 141 V 1.988863 3.731261 142 V 2.013162 3.677554 143 V 2.015465 3.676379 144 V 2.023237 3.500477 145 V 2.059263 3.569032 146 V 2.077818 3.498408 147 V 2.098809 3.469716 148 V 2.113561 3.535469 149 V 2.181210 3.674467 150 V 2.183711 3.631536 151 V 2.237848 3.551356 152 V 2.261894 3.625849 153 V 2.278237 3.580972 154 V 2.279633 3.533989 155 V 2.316284 3.724506 156 V 2.318615 3.591505 157 V 2.372398 3.754121 158 V 2.414593 3.847201 159 V 2.448605 3.809390 160 V 2.459891 3.794923 161 V 2.464061 3.874404 162 V 2.482321 3.840136 163 V 2.510891 4.035259 164 V 2.550395 3.953435 165 V 2.590765 4.382796 166 V 2.633652 4.414808 167 V 2.648751 4.252934 168 V 2.674132 4.230550 169 V 2.691906 4.389545 170 V 2.701514 4.314816 171 V 2.754765 4.306849 172 V 2.767581 4.287568 173 V 2.803465 4.638542 174 V 2.888688 4.501855 175 V 2.896747 4.660092 176 V 2.943394 4.756896 177 V 3.132755 4.935482 178 V 3.137583 4.878441 179 V 4.011865 10.923838 180 V 4.124315 10.774061 181 V 4.127733 10.127356 182 V 4.223118 10.317890 183 V 4.288366 10.231844 184 V 4.360767 10.435646 185 V 4.379915 10.329787 186 V 4.448625 10.394591 187 V 4.509002 10.502704 188 V 4.603261 10.567488 189 V 4.870955 11.529663 Total kinetic energy from orbitals= 4.958692499554D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RB3LYP|6-31G(d)|C9H12O2|ZWL115|22-J an-2018|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,0.7848130743,-0.7046152593,1.5296880967|C,1.107847334,-1.365957476 8,0.3590748508|C,1.1076147447,1.3668282564,0.3574411211|C,0.7847399246 ,0.7068205586,1.5288472997|H,0.3178220938,-1.2437832712,2.3500259392|H ,0.3177107853,1.2469061279,2.3485599003|C,-0.7161701662,-0.6923622496, -0.87109495|H,-0.3877696153,-1.3472128192,-1.6665549955|C,-0.716561093 4,0.6910371602,-0.8718247026|H,-0.3885895011,1.345261687,-1.6679750388 |H,0.9701254743,2.4457302899,0.3042529199|H,0.9705466007,-2.4449439806 ,0.3071434434|C,2.1156171241,0.7787789256,-0.60807808|H,1.9444158134,1 .1709619152,-1.6196085389|H,3.1128085731,1.1402274345,-0.3214440502|C, 2.1159421708,-0.778874362,-0.6069465796|H,1.9452542852,-1.17256739,-1. 617973864|H,3.1131739853,-1.1395075671,-0.3194310531|O,-1.7802132036,- 1.1446130142,-0.0943052495|O,-1.7807236958,1.1434671329,-0.0953470175| C,-2.5788173598,-0.0006092839,0.1729373311|H,-3.4674725886,-0.00108485 06,-0.483014732|H,-2.8774657597,-0.0002029638,1.2249379496||Version=EM 64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.615e-009|RMSF=3.185e-0 06|Dipole=0.0624857,-0.0001673,-0.4248857|Quadrupole=0.4516006,-1.7112 436,1.2596431,-0.0008166,-2.1263498,0.0008031|PG=C01 [X(C9H12O2)]||@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 42 minutes 12.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 18:03:41 2018. 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:\Transition_state\exer2_endo_TS_freq_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7848130743,-0.7046152593,1.5296880967 C,0,1.107847334,-1.3659574768,0.3590748508 C,0,1.1076147447,1.3668282564,0.3574411211 C,0,0.7847399246,0.7068205586,1.5288472997 H,0,0.3178220938,-1.2437832712,2.3500259392 H,0,0.3177107853,1.2469061279,2.3485599003 C,0,-0.7161701662,-0.6923622496,-0.87109495 H,0,-0.3877696153,-1.3472128192,-1.6665549955 C,0,-0.7165610934,0.6910371602,-0.8718247026 H,0,-0.3885895011,1.345261687,-1.6679750388 H,0,0.9701254743,2.4457302899,0.3042529199 H,0,0.9705466007,-2.4449439806,0.3071434434 C,0,2.1156171241,0.7787789256,-0.60807808 H,0,1.9444158134,1.1709619152,-1.6196085389 H,0,3.1128085731,1.1402274345,-0.3214440502 C,0,2.1159421708,-0.778874362,-0.6069465796 H,0,1.9452542852,-1.17256739,-1.617973864 H,0,3.1131739853,-1.1395075671,-0.3194310531 O,0,-1.7802132036,-1.1446130142,-0.0943052495 O,0,-1.7807236958,1.1434671329,-0.0953470175 C,0,-2.5788173598,-0.0006092839,0.1729373311 H,0,-3.4674725886,-0.0010848506,-0.483014732 H,0,-2.8774657597,-0.0002029638,1.2249379496 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3009 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3012 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5405 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1316 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7626 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3197 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.001 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6664 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4757 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1954 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9491 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3117 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0001 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.6709 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4849 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1873 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9486 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5419 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7619 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1303 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5823 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0533 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2612 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2471 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4612 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9514 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0476 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5789 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.2665 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.249 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.95 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 116.4633 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.1647 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.0586 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8253 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3234 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9637 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1833 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8258 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.1652 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.0573 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.962 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1844 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3243 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 105.8367 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 105.8385 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2911 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8914 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5607 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8899 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5617 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.584 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0296 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.158 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2887 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6743 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4541 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0074 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0042 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7594 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7538 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0015 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.181 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.086 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3889 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0492 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2178 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7429 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1484 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5845 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0595 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5552 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1702 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2566 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5152 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.0998 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.673 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.1817 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.5667 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -67.0065 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0201 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6812 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1541 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4529 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2847 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0141 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.1062 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1613 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.3674 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2372 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0303 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.7636 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.566 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1665 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0396 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1413 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2862 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.525 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.0846 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6571 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5318 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.588 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.9845 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.2044 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.012 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5828 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.8796 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5671 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0036 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 148.5412 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.9009 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -148.5283 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0093 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 123.7943 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -141.6235 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 10.7196 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -123.8049 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -10.7346 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 141.6135 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.02 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.1984 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.1468 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.1585 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0199 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.6746 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.1874 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.6341 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0206 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -17.2733 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 102.1697 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -136.1387 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 17.2792 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -102.1648 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 136.1439 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784813 -0.704615 1.529688 2 6 0 1.107847 -1.365957 0.359075 3 6 0 1.107615 1.366828 0.357441 4 6 0 0.784740 0.706821 1.528847 5 1 0 0.317822 -1.243783 2.350026 6 1 0 0.317711 1.246906 2.348560 7 6 0 -0.716170 -0.692362 -0.871095 8 1 0 -0.387770 -1.347213 -1.666555 9 6 0 -0.716561 0.691037 -0.871825 10 1 0 -0.388590 1.345262 -1.667975 11 1 0 0.970125 2.445730 0.304253 12 1 0 0.970547 -2.444944 0.307143 13 6 0 2.115617 0.778779 -0.608078 14 1 0 1.944416 1.170962 -1.619609 15 1 0 3.112809 1.140227 -0.321444 16 6 0 2.115942 -0.778874 -0.606947 17 1 0 1.945254 -1.172567 -1.617974 18 1 0 3.113174 -1.139508 -0.319431 19 8 0 -1.780213 -1.144613 -0.094305 20 8 0 -1.780724 1.143467 -0.095347 21 6 0 -2.578817 -0.000609 0.172937 22 1 0 -3.467473 -0.001085 -0.483015 23 1 0 -2.877466 -0.000203 1.224938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401925 2.732786 0.000000 4 C 1.411436 2.401911 1.382769 0.000000 5 H 1.087077 2.145449 3.377789 2.167303 0.000000 6 H 2.167296 3.377784 2.145433 1.087077 2.490690 7 C 2.831406 2.300889 3.012600 3.157557 3.427656 8 H 3.464658 2.518015 3.701183 3.975478 4.079397 9 C 3.157409 3.012442 2.301175 2.831498 3.897923 10 H 3.975414 3.701211 2.518214 3.464676 4.831822 11 H 3.385367 3.814569 1.088927 2.134902 4.268864 12 H 2.134914 1.088926 3.814567 3.385366 2.458090 13 C 2.922592 2.559468 1.514628 2.518504 4.009140 14 H 3.844546 3.324304 2.155766 3.387189 4.922885 15 H 3.499957 3.280844 2.129093 3.005216 4.542269 16 C 2.518457 1.514635 2.559455 2.922500 3.491857 17 H 3.387238 2.155776 3.324520 3.844656 4.289362 18 H 3.004936 2.129081 3.280571 3.499524 3.866635 19 O 3.067623 2.931798 3.853695 3.555477 3.222785 20 O 3.555014 3.853252 2.932133 3.067617 4.010325 21 C 3.694646 3.935774 3.936205 3.694924 3.830890 22 H 4.756875 4.848252 4.848606 4.757103 4.888648 23 H 3.741839 4.300898 4.301417 3.742191 3.608626 6 7 8 9 10 6 H 0.000000 7 C 3.898185 0.000000 8 H 4.832008 1.081403 0.000000 9 C 3.427767 1.383400 2.212276 0.000000 10 H 4.079349 2.212293 2.692475 1.081402 0.000000 11 H 2.458051 3.751354 4.484906 2.703150 2.635682 12 H 4.268880 2.702740 2.635436 3.751090 4.484864 13 C 3.491893 3.201945 3.450675 2.845785 2.777649 14 H 4.289324 3.333312 3.432564 2.805407 2.340007 15 H 3.866895 4.280371 4.500081 3.894710 3.756990 16 C 4.009045 2.845719 2.777472 3.202167 3.451147 17 H 4.923021 2.805638 2.340056 3.333920 3.433481 18 H 4.541779 3.894631 3.756926 4.280526 4.500555 19 O 4.011015 1.392882 2.109956 2.259536 3.257688 20 O 3.222857 2.259497 3.257684 1.392858 2.109957 21 C 3.831384 2.244545 3.161924 2.244527 3.161871 22 H 4.889060 2.863239 3.563341 2.863166 3.563187 23 H 3.609288 3.089278 4.046450 3.089294 4.046446 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.218834 3.541357 0.000000 14 H 2.505099 4.211362 1.098322 0.000000 15 H 2.585909 4.223489 1.098724 1.746802 0.000000 16 C 3.541364 2.218846 1.557654 2.203807 2.181331 17 H 4.211640 2.505010 2.203784 2.343530 2.897101 18 H 4.223218 2.586042 2.181344 2.897365 2.279736 19 O 4.540240 3.068990 4.375031 4.643415 5.404975 20 O 3.069648 4.539623 3.946817 4.025021 4.898754 21 C 4.312403 4.311701 4.822359 5.004542 5.825850 22 H 5.128252 5.127652 5.638681 5.652794 6.680479 23 H 4.651259 4.650409 5.375652 5.719582 6.290887 16 17 18 19 20 16 C 0.000000 17 H 1.098319 0.000000 18 H 1.098723 1.746809 0.000000 19 O 3.946719 4.025103 4.898566 0.000000 20 O 4.375058 4.643848 5.404852 2.288080 0.000000 21 C 4.822311 5.004805 5.825657 1.420539 1.420507 22 H 5.638691 5.653151 6.680395 2.074993 2.074948 23 H 5.375523 5.719722 6.290537 2.062532 2.062517 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093570 1.806990 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 -0.813474 0.705397 1.466880 2 6 0 -1.102596 1.366347 0.287213 3 6 0 -1.103091 -1.366439 0.286685 4 6 0 -0.813777 -0.706039 1.466609 5 1 0 -0.370063 1.244774 2.300064 6 1 0 -0.370615 -1.245915 2.299602 7 6 0 0.755780 0.691753 -0.889837 8 1 0 0.450527 1.346367 -1.694656 9 6 0 0.755800 -0.691647 -0.890000 10 1 0 0.450624 -1.346108 -1.694971 11 1 0 -0.964438 -2.445400 0.237897 12 1 0 -0.963556 2.445275 0.238810 13 6 0 -2.082805 -0.778511 -0.707599 14 1 0 -1.882759 -1.171155 -1.713642 15 1 0 -3.087914 -1.139571 -0.449553 16 6 0 -2.082721 0.779142 -0.707103 17 1 0 -1.882980 1.172375 -1.712974 18 1 0 -3.087691 1.140164 -0.448467 19 8 0 1.797222 1.144033 -0.083015 20 8 0 1.797114 -1.144048 -0.083123 21 6 0 2.587505 -0.000078 0.207493 22 1 0 3.494617 -0.000113 -0.422688 23 1 0 2.855842 -0.000135 1.267631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534430 0.9990602 0.9274334 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537243575636 1.333007484287 2.772001205071 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 -1.537243575636 1.333007484287 2.772001205071 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 -1.537243575636 1.333007484287 2.772001205071 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537243575636 1.333007484287 2.772001205071 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.083605198216 2.582022488679 0.542754497180 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.083605198216 2.582022488679 0.542754497180 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.083605198216 2.582022488679 0.542754497180 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.083605198216 2.582022488679 0.542754497180 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084539931681 -2.582194887260 0.541755723589 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.084539931681 -2.582194887260 0.541755723589 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.084539931681 -2.582194887260 0.541755723589 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084539931681 -2.582194887260 0.541755723589 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537815251454 -1.334220031827 2.771488467243 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.537815251454 -1.334220031827 2.771488467243 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.537815251454 -1.334220031827 2.771488467243 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537815251454 -1.334220031827 2.771488467243 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.699318150357 2.352282688402 4.346491009088 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.699318150357 2.352282688402 4.346491009088 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.700361492593 -2.354438781521 4.345618626215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.700361492593 -2.354438781521 4.345618626215 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.428217068767 1.307223588477 -1.681548568985 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.428217068767 1.307223588477 -1.681548568985 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.428217068767 1.307223588477 -1.681548568985 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.428217068767 1.307223588477 -1.681548568985 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.851371756863 2.544264360830 -3.202436551164 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.851371756863 2.544264360830 -3.202436551164 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.428254642173 -1.307022878240 -1.681855601858 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.428254642173 -1.307022878240 -1.681855601858 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.428254642173 -1.307022878240 -1.681855601858 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.428254642173 -1.307022878240 -1.681855601858 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.851556384146 -2.543775981206 -3.203030437568 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.851556384146 -2.543775981206 -3.203030437568 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.822523077743 -4.621135750704 0.449560768374 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.822523077743 -4.621135750704 0.449560768374 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.820857661841 4.620900563124 0.451285135610 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.820857661841 4.620900563124 0.451285135610 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.935931547379 -1.471173018707 -1.337167569254 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.935931547379 -1.471173018707 -1.337167569254 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.935931547379 -1.471173018707 -1.337167569254 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.935931547379 -1.471173018707 -1.337167569254 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.557898475541 -2.213162380140 -3.238314200967 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.557898475541 -2.213162380140 -3.238314200967 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.835311054355 -2.153477927302 -0.849531738885 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.835311054355 -2.153477927302 -0.849531738885 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.935773195320 1.472365792206 -1.336230371255 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.935773195320 1.472365792206 -1.336230371255 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.935773195320 1.472365792206 -1.336230371255 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.935773195320 1.472365792206 -1.336230371255 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.558316616549 2.215467352118 -3.237050986527 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.558316616549 2.215467352118 -3.237050986527 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.834890270531 2.154598106733 -0.847479810073 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.834890270531 2.154598106733 -0.847479810073 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396257670727 2.161908879954 -0.156876257545 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.396257670727 2.161908879954 -0.156876257545 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.396257670727 2.161908879954 -0.156876257545 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396257670727 2.161908879954 -0.156876257545 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396053801675 -2.161936514193 -0.157079382515 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396053801675 -2.161936514193 -0.157079382515 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396053801675 -2.161936514193 -0.157079382515 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396053801675 -2.161936514193 -0.157079382515 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889675101724 -0.000147566208 0.392105879155 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.889675101724 -0.000147566208 0.392105879155 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.889675101724 -0.000147566208 0.392105879155 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889675101724 -0.000147566208 0.392105879155 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.603869289605 -0.000212804777 -0.798764041331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.603869289605 -0.000212804777 -0.798764041331 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.396758911812 -0.000254200099 2.395475382392 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.396758911812 -0.000254200099 2.395475382392 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1467649459 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:\Transition_state\exer2_endo_TS_freq_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=0.28D-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 8.84D-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. 53 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= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 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 -1.00640 -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 -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12042 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31432 1.32933 1.39991 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56388 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67984 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18121 2.18371 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27824 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75477 Alpha virt. eigenvalues -- 2.76758 2.80347 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01187 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28837 4.36077 4.37992 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 -0.00002 0.00002 -0.00001 -0.00016 0.00014 2 2S -0.00006 0.00005 -0.00003 -0.00021 0.00032 3 2PX -0.00002 0.00007 -0.00004 -0.00009 0.00005 4 2PY 0.00000 0.00001 0.00001 0.00005 0.00003 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 6 3S 0.00078 -0.00058 0.00056 0.00021 -0.00042 7 3PX 0.00007 -0.00007 0.00004 0.00015 -0.00041 8 3PY -0.00023 0.00017 0.00012 -0.00018 0.00110 9 3PZ -0.00023 0.00024 -0.00013 -0.00010 -0.00054 10 4XX -0.00004 0.00008 -0.00003 -0.00015 0.00015 11 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 14 4XZ 0.00000 -0.00002 0.00002 -0.00003 0.00002 15 4YZ 0.00001 -0.00001 0.00000 -0.00004 -0.00001 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 17 2S 0.00004 -0.00013 0.00008 -0.00040 0.00093 18 2PX 0.00000 0.00005 0.00004 -0.00006 0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 20 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 21 3S -0.00046 0.00093 -0.00054 0.00144 -0.00417 22 3PX -0.00004 -0.00014 -0.00018 0.00078 -0.00116 23 3PY 0.00021 -0.00037 0.00038 -0.00028 0.00133 24 3PZ -0.00002 -0.00032 -0.00029 -0.00005 -0.00027 25 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 29 4XZ -0.00001 0.00001 -0.00002 -0.00008 0.00009 30 4YZ 0.00000 0.00002 0.00002 0.00000 -0.00001 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 32 2S -0.00013 -0.00002 0.00008 -0.00039 -0.00093 33 2PX 0.00004 0.00002 0.00004 -0.00006 -0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 35 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 36 3S 0.00104 0.00003 -0.00054 0.00142 0.00418 37 3PX -0.00011 -0.00010 -0.00018 0.00077 0.00117 38 3PY 0.00042 -0.00001 -0.00038 0.00027 0.00133 39 3PZ -0.00027 -0.00017 -0.00029 -0.00005 0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY -0.00001 -0.00001 -0.00002 0.00008 0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 -0.00009 45 4YZ -0.00002 -0.00001 -0.00002 0.00000 -0.00001 46 4 C 1S 0.00003 0.00000 -0.00001 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4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04236 0.02813 0.00000 0.01372 0.00400 187 2S 0.02201 0.01757 0.00000 0.00989 0.00634 188 23 H 1S 0.03952 0.00464 0.00000 0.04427 -0.00138 189 2S 0.02207 0.00352 0.00000 0.03579 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00044 0.00000 0.00467 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 189 2S -0.00220 0.00714 0.00000 0.00041 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12519 0.21156 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04313 0.11188 0.15547 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70787 3 2PX 0.60697 4 2PY 0.74878 5 2PZ 0.72128 6 3S 0.49776 7 3PX 0.40281 8 3PY 0.20001 9 3PZ 0.21534 10 4XX -0.01974 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60228 19 2PY 0.72574 20 2PZ 0.69715 21 3S 0.58680 22 3PX 0.33966 23 3PY 0.24545 24 3PZ 0.24620 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60224 34 2PY 0.72573 35 2PZ 0.69720 36 3S 0.58677 37 3PX 0.33975 38 3PY 0.24541 39 3PZ 0.24616 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60696 49 2PY 0.74878 50 2PZ 0.72129 51 3S 0.49775 52 3PX 0.40281 53 3PY 0.20003 54 3PZ 0.21532 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00312 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60644 68 2PY 0.75458 69 2PZ 0.64390 70 3S 0.48908 71 3PX 0.27371 72 3PY 0.17607 73 3PZ 0.24781 74 4XX -0.00673 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31107 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60644 85 2PY 0.75456 86 2PZ 0.64392 87 3S 0.48906 88 3PX 0.27376 89 3PY 0.17607 90 3PZ 0.24777 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00146 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34212 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70887 106 2PY 0.68425 107 2PZ 0.71024 108 3S 0.58576 109 3PX 0.31163 110 3PY 0.27241 111 3PZ 0.30476 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00535 117 4YZ 0.00751 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70886 125 2PY 0.68425 126 2PZ 0.71024 127 3S 0.58576 128 3PX 0.31161 129 3PY 0.27243 130 3PZ 0.30474 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00536 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90460 144 2PY 0.96623 145 2PZ 1.04404 146 3S 1.01132 147 3PX 0.48632 148 3PY 0.56109 149 3PZ 0.60068 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00583 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90462 159 2PY 0.96626 160 2PZ 1.04401 161 3S 1.01130 162 3PX 0.48633 163 3PY 0.56110 164 3PZ 0.60065 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67631 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44898 177 3PX 0.18879 178 3PY 0.10122 179 3PZ 0.28845 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01633 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54104 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863772 0.567543 -0.040452 0.513842 0.366956 -0.050071 2 C 0.567543 4.996785 -0.023077 -0.040452 -0.049077 0.005863 3 C -0.040452 -0.023077 4.996716 0.567576 0.005862 -0.049076 4 C 0.513842 -0.040452 0.567576 4.863702 -0.050069 0.366953 5 H 0.366956 -0.049077 0.005862 -0.050069 0.612031 -0.007056 6 H -0.050071 0.005863 -0.049076 0.366953 -0.007056 0.612035 7 C -0.014285 0.108688 -0.005096 -0.027133 0.000046 0.000247 8 H -0.000241 -0.025393 0.001566 0.001155 -0.000105 0.000012 9 C -0.027145 -0.005100 0.108671 -0.014272 0.000247 0.000047 10 H 0.001156 0.001567 -0.025381 -0.000242 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038390 -0.000146 -0.007911 12 H -0.038390 0.361728 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030121 -0.035087 0.371249 -0.024797 -0.000116 0.005622 14 H 0.000899 0.001627 -0.037711 0.003488 0.000016 -0.000185 15 H 0.001826 0.002207 -0.034289 -0.005804 -0.000002 -0.000064 16 C -0.024795 0.371228 -0.035095 -0.030114 0.005622 -0.000116 17 H 0.003491 -0.037706 0.001631 0.000899 -0.000185 0.000016 18 H -0.005809 -0.034289 0.002203 0.001829 -0.000064 -0.000002 19 O 0.001624 -0.020452 -0.000062 0.002492 0.000455 -0.000013 20 O 0.002497 -0.000064 -0.020437 0.001626 -0.000013 0.000455 21 C 0.002094 0.001062 0.001062 0.002093 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000087 7 8 9 10 11 12 1 C -0.014285 -0.000241 -0.027145 0.001156 0.007059 -0.038390 2 C 0.108688 -0.025393 -0.005100 0.001567 0.000197 0.361728 3 C -0.005096 0.001566 0.108671 -0.025381 0.361728 0.000197 4 C -0.027133 0.001155 -0.014272 -0.000242 -0.038390 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007911 -0.000146 7 C 4.925843 0.363410 0.511381 -0.045554 0.000944 -0.008930 8 H 0.363410 0.566957 -0.045549 -0.000242 -0.000045 0.000006 9 C 0.511381 -0.045549 4.925817 0.363413 -0.008921 0.000945 10 H -0.045554 -0.000242 0.363413 0.566945 0.000008 -0.000045 11 H 0.000944 -0.000045 -0.008921 0.000008 0.610159 -0.000003 12 H -0.008930 0.000006 0.000945 -0.000045 -0.000003 0.610150 13 C -0.008675 0.000177 -0.016321 -0.002068 -0.053193 0.005215 14 H 0.000464 -0.000511 -0.005290 0.007913 -0.001210 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000543 -0.000109 16 C -0.016340 -0.002064 -0.008677 0.000178 0.005215 -0.053189 17 H -0.005286 0.007911 0.000464 -0.000510 -0.000165 -0.001213 18 H 0.002107 -0.000275 0.000388 0.000014 -0.000109 -0.000541 19 O 0.232645 -0.034865 -0.040898 0.002094 -0.000014 0.000695 20 O -0.040897 0.002095 0.232653 -0.034865 0.000694 -0.000014 21 C -0.062510 0.005511 -0.062514 0.005511 -0.000074 -0.000074 22 H 0.005053 0.000721 0.005052 0.000721 0.000000 0.000000 23 H 0.005085 -0.000316 0.005087 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030121 0.000899 0.001826 -0.024795 0.003491 -0.005809 2 C -0.035087 0.001627 0.002207 0.371228 -0.037706 -0.034289 3 C 0.371249 -0.037711 -0.034289 -0.035095 0.001631 0.002203 4 C -0.024797 0.003488 -0.005804 -0.030114 0.000899 0.001829 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008675 0.000464 0.000388 -0.016340 -0.005286 0.002107 8 H 0.000177 -0.000511 0.000014 -0.002064 0.007911 -0.000275 9 C -0.016321 -0.005290 0.002106 -0.008677 0.000464 0.000388 10 H -0.002068 0.007913 -0.000275 0.000178 -0.000510 0.000014 11 H -0.053193 -0.001210 -0.000543 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053189 -0.001213 -0.000541 13 C 5.075073 0.356907 0.368643 0.329148 -0.028747 -0.035154 14 H 0.356907 0.625254 -0.043452 -0.028743 -0.011487 0.004712 15 H 0.368643 -0.043452 0.601477 -0.035155 0.004710 -0.010680 16 C 0.329148 -0.028743 -0.035155 5.075090 0.356914 0.368642 17 H -0.028747 -0.011487 0.004710 0.356914 0.625237 -0.043447 18 H -0.035154 0.004712 -0.010680 0.368642 -0.043447 0.601467 19 O 0.000171 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000366 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001624 0.002497 0.002094 0.000173 -0.000027 2 C -0.020452 -0.000064 0.001062 -0.000104 0.000223 3 C -0.000062 -0.020437 0.001062 -0.000104 0.000223 4 C 0.002492 0.001626 0.002093 0.000173 -0.000027 5 H 0.000455 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000455 0.000109 0.000002 0.000087 7 C 0.232645 -0.040897 -0.062510 0.005053 0.005085 8 H -0.034865 0.002095 0.005511 0.000721 -0.000316 9 C -0.040898 0.232653 -0.062514 0.005052 0.005087 10 H 0.002094 -0.034865 0.005511 0.000721 -0.000316 11 H -0.000014 0.000694 -0.000074 0.000000 0.000003 12 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000171 0.000366 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198908 -0.046020 0.265664 -0.050472 -0.034079 20 O -0.046020 8.198844 0.265677 -0.050473 -0.034079 21 C 0.265664 0.265677 4.653398 0.344922 0.370048 22 H -0.050472 -0.050473 0.344922 0.685958 -0.067644 23 H -0.034079 -0.034079 0.370048 -0.067644 0.603066 Mulliken charges: 1 1 C -0.101596 2 C -0.147917 3 C -0.147904 4 C -0.101584 5 H 0.123299 6 H 0.123298 7 C 0.078406 8 H 0.160069 9 C 0.078416 10 H 0.160070 11 H 0.124719 12 H 0.124731 13 C -0.278297 14 H 0.127345 15 H 0.149025 16 C -0.278292 17 H 0.127346 18 H 0.149031 19 O -0.478354 20 O -0.478330 21 C 0.207926 22 H 0.126013 23 H 0.152580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021703 2 C -0.023186 3 C -0.023185 4 C 0.021714 7 C 0.238475 9 C 0.238486 13 C -0.001928 16 C -0.001915 19 O -0.478354 20 O -0.478330 21 C 0.486519 APT charges: 1 1 C -0.068097 2 C 0.096376 3 C 0.096355 4 C -0.068005 5 H 0.007987 6 H 0.007986 7 C 0.311538 8 H 0.010290 9 C 0.311534 10 H 0.010270 11 H -0.023357 12 H -0.023336 13 C 0.094284 14 H -0.045913 15 H -0.051914 16 C 0.094286 17 H -0.045912 18 H -0.051916 19 O -0.647121 20 O -0.647144 21 C 0.812947 22 H -0.128397 23 H -0.052739 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060110 2 C 0.073040 3 C 0.072999 4 C -0.060020 7 C 0.321827 9 C 0.321804 13 C -0.003544 16 C -0.003542 19 O -0.647121 20 O -0.647144 21 C 0.631811 Electronic spatial extent (au): = 1485.1595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5571 YY= -66.3030 ZZ= -62.1439 XY= -0.0007 XZ= 2.8241 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3017 ZZ= 1.8574 XY= -0.0007 XZ= 2.8241 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7703 YYY= -0.0001 ZZZ= -0.9034 XYY= -4.0794 XXY= -0.0022 XXZ= 0.4501 XZZ= 11.0203 YZZ= -0.0017 YYZ= -2.8063 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8930 YYYY= -453.5174 ZZZZ= -374.8149 XXXY= -0.0092 XXXZ= 18.8582 YYYX= 0.0034 YYYZ= -0.0013 ZZZX= 10.3967 ZZZY= -0.0013 XXYY= -281.2217 XXZZ= -255.2255 YYZZ= -134.4993 XXYZ= 0.0024 YYXZ= 1.1864 ZZXY= -0.0005 N-N= 6.491467649459D+02 E-N=-2.463401322417D+03 KE= 4.958692516239D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026258 2 O -19.168140 29.026361 3 O -10.286020 15.888300 4 O -10.237378 15.880866 5 O -10.236771 15.892191 6 O -10.185785 15.881676 7 O -10.185614 15.887770 8 O -10.184998 15.891301 9 O -10.184983 15.885115 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102107 2.290464 13 O -1.006400 2.783783 14 O -0.830584 1.393774 15 O -0.761098 1.732919 16 O -0.735994 1.473517 17 O -0.729959 1.511907 18 O -0.641461 1.871413 19 O -0.607847 1.696251 20 O -0.606734 1.505619 21 O -0.585296 1.405906 22 O -0.528807 1.344196 23 O -0.500668 1.235649 24 O -0.494693 0.988539 25 O -0.470844 1.372467 26 O -0.453095 1.129683 27 O -0.451443 1.558056 28 O -0.439884 1.455834 29 O -0.408474 1.373782 30 O -0.397519 1.222879 31 O -0.388483 1.335106 32 O -0.379529 1.738187 33 O -0.362682 1.577268 34 O -0.351208 2.030287 35 O -0.345828 1.372124 36 O -0.328495 2.080077 37 O -0.322521 1.474837 38 O -0.317249 1.376130 39 O -0.274647 1.485733 40 O -0.196483 1.364460 41 O -0.190518 1.731238 42 V -0.004620 1.485932 43 V 0.015433 1.609501 44 V 0.081001 0.915251 45 V 0.109306 1.687714 46 V 0.112675 1.183794 47 V 0.119652 0.934087 48 V 0.130578 1.027791 49 V 0.133834 1.168509 50 V 0.145665 1.769744 51 V 0.154504 1.476333 52 V 0.169648 1.340491 53 V 0.171650 1.166051 54 V 0.175192 1.480660 55 V 0.180016 1.673790 56 V 0.197235 1.280025 57 V 0.202998 1.210212 58 V 0.212512 2.247475 59 V 0.242897 1.377340 60 V 0.243186 1.426369 61 V 0.247892 1.298390 62 V 0.305769 1.659874 63 V 0.317430 1.461580 64 V 0.328665 1.784480 65 V 0.375846 2.420497 66 V 0.435524 1.974851 67 V 0.470780 1.836075 68 V 0.482678 1.849496 69 V 0.487318 1.723710 70 V 0.505738 1.943704 71 V 0.530409 2.089090 72 V 0.534099 2.108707 73 V 0.546820 2.682740 74 V 0.570171 2.010557 75 V 0.573647 2.105154 76 V 0.582499 1.893014 77 V 0.582920 2.333103 78 V 0.605968 2.037521 79 V 0.626450 1.941510 80 V 0.646687 2.544733 81 V 0.651717 2.585742 82 V 0.680285 2.396481 83 V 0.691770 2.207418 84 V 0.725479 2.419972 85 V 0.738152 2.502923 86 V 0.747096 2.102210 87 V 0.763057 2.595434 88 V 0.804860 2.689981 89 V 0.813023 2.493307 90 V 0.824738 2.636279 91 V 0.835675 2.550320 92 V 0.847816 2.543885 93 V 0.849115 2.717480 94 V 0.859119 2.467516 95 V 0.866604 2.758920 96 V 0.882303 2.477159 97 V 0.888054 2.763389 98 V 0.891083 2.716576 99 V 0.897254 2.421023 100 V 0.904018 2.640390 101 V 0.919498 2.645908 102 V 0.950553 2.581717 103 V 0.962274 2.723189 104 V 0.973371 2.502566 105 V 0.985601 2.701943 106 V 1.011352 2.626795 107 V 1.053438 2.444063 108 V 1.076125 2.863398 109 V 1.120422 2.670337 110 V 1.129680 2.448752 111 V 1.140314 2.491360 112 V 1.148115 2.912319 113 V 1.199607 2.731532 114 V 1.202991 2.410100 115 V 1.251519 2.443022 116 V 1.289974 2.614838 117 V 1.314321 3.088073 118 V 1.329334 2.513766 119 V 1.399914 2.550916 120 V 1.415043 2.593792 121 V 1.441403 2.613840 122 V 1.462974 2.614746 123 V 1.486727 2.665706 124 V 1.533136 2.751270 125 V 1.563881 2.815531 126 V 1.584151 2.784694 127 V 1.629000 2.826460 128 V 1.644031 2.794669 129 V 1.679840 2.875065 130 V 1.732430 2.883900 131 V 1.746840 2.873344 132 V 1.759799 3.108731 133 V 1.792163 3.008127 134 V 1.857995 3.081154 135 V 1.870888 3.167655 136 V 1.893827 3.375170 137 V 1.898634 3.265991 138 V 1.944171 3.272826 139 V 1.961289 3.454049 140 V 1.963133 3.439991 141 V 1.988863 3.731261 142 V 2.013162 3.677554 143 V 2.015465 3.676378 144 V 2.023237 3.500477 145 V 2.059263 3.569032 146 V 2.077818 3.498408 147 V 2.098809 3.469716 148 V 2.113561 3.535469 149 V 2.181210 3.674467 150 V 2.183711 3.631536 151 V 2.237848 3.551356 152 V 2.261894 3.625849 153 V 2.278237 3.580972 154 V 2.279633 3.533989 155 V 2.316284 3.724506 156 V 2.318615 3.591505 157 V 2.372398 3.754121 158 V 2.414593 3.847201 159 V 2.448605 3.809390 160 V 2.459891 3.794924 161 V 2.464062 3.874404 162 V 2.482321 3.840136 163 V 2.510891 4.035259 164 V 2.550395 3.953435 165 V 2.590765 4.382796 166 V 2.633652 4.414808 167 V 2.648751 4.252934 168 V 2.674132 4.230550 169 V 2.691906 4.389545 170 V 2.701514 4.314816 171 V 2.754765 4.306849 172 V 2.767581 4.287568 173 V 2.803465 4.638542 174 V 2.888688 4.501855 175 V 2.896747 4.660092 176 V 2.943394 4.756896 177 V 3.132755 4.935483 178 V 3.137583 4.878440 179 V 4.011865 10.923838 180 V 4.124315 10.774061 181 V 4.127733 10.127356 182 V 4.223118 10.317890 183 V 4.288366 10.231844 184 V 4.360767 10.435645 185 V 4.379915 10.329787 186 V 4.448625 10.394591 187 V 4.509002 10.502704 188 V 4.603261 10.567488 189 V 4.870955 11.529663 Total kinetic energy from orbitals= 4.958692516239D+02 Exact polarizability: 113.356 0.002 96.187 -1.770 0.001 95.221 Approx polarizability: 162.475 0.008 175.999 -16.889 0.006 166.125 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 --- -520.9318 -6.4519 -4.6055 -4.5056 -0.0004 -0.0001 Low frequencies --- 0.0006 65.8856 111.1793 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1841424 6.7628327 5.4500505 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 -- -520.9318 65.8752 111.1785 Red. masses -- 7.0570 3.4200 2.2875 Frc consts -- 1.1283 0.0087 0.0167 IR Inten -- 0.5111 0.3411 1.2864 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 7 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 14 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 15 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 16 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 17 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 18 1 0.06 0.02 0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8430 162.6105 167.6607 Red. masses -- 4.4010 2.6036 4.6568 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0851 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 7 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 8 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 9 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 14 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 15 1 -0.20 0.18 0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 16 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 17 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 18 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5597 264.5657 391.1522 Red. masses -- 4.1732 4.1078 3.2720 Frc consts -- 0.1330 0.1694 0.2950 IR Inten -- 0.0750 0.7800 3.5614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 6 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 7 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 8 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 9 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 10 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 11 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 13 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 16 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 17 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 18 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5294 549.2875 582.5808 Red. masses -- 3.2826 5.4810 3.8360 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0244 0.0082 1.1333 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 5 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 7 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 8 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 10 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 15 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 16 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 17 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 18 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3793 700.9930 744.6240 Red. masses -- 5.4915 1.1696 6.5793 Frc consts -- 1.1546 0.3386 2.1493 IR Inten -- 2.4053 19.8453 1.5313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 7 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 8 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 9 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 13 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 14 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 15 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 17 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 18 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.1957 817.5850 818.3730 Red. masses -- 1.1467 1.6036 1.5530 Frc consts -- 0.4123 0.6316 0.6128 IR Inten -- 15.4362 0.9242 26.6388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 6 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 8 1 0.38 -0.18 -0.33 -0.01 -0.02 0.05 -0.40 0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 10 1 0.38 0.18 -0.34 0.01 -0.02 -0.05 0.40 0.20 -0.48 11 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 14 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 15 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 16 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 17 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 18 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 19 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.6022 849.3914 866.8206 Red. masses -- 1.9906 1.6203 3.8475 Frc consts -- 0.8228 0.6887 1.7033 IR Inten -- 0.6368 1.7936 11.9631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 6 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 8 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 11 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 16 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 17 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 18 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8594 961.4582 961.7318 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1783 0.7959 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.06 0.02 -0.01 -0.12 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.01 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 0.13 -0.04 0.03 5 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 0.53 -0.12 -0.32 6 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 -0.54 -0.12 0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 8 1 -0.05 0.03 0.06 0.08 -0.16 -0.12 0.04 -0.01 0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 11 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.12 12 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.04 0.11 0.11 13 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 14 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 15 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 16 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 0.07 -0.04 0.01 17 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 18 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.08 0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1113 1008.1359 1016.8726 Red. masses -- 3.5433 1.7772 5.8229 Frc consts -- 1.9728 1.0642 3.5475 IR Inten -- 62.0274 6.3550 2.3031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 6 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 7 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 8 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 9 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 10 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 12 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 13 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 15 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 16 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 18 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9523 1051.8540 1072.3355 Red. masses -- 2.8535 2.0157 1.8904 Frc consts -- 1.7662 1.3140 1.2808 IR Inten -- 4.6130 5.3951 82.6140 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 6 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 7 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 8 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 10 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 11 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 12 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 15 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 16 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 17 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 18 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.1857 1111.3763 1163.9673 Red. masses -- 3.0193 1.7462 1.5058 Frc consts -- 2.0756 1.2708 1.2020 IR Inten -- 1.4134 4.7889 9.4516 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 0.00 0.10 -0.04 0.00 0.00 0.00 5 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 6 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 7 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 8 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 9 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 10 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 0.07 -0.13 0.07 11 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 12 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 14 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 15 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 17 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 18 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6560 1191.3270 1198.8356 Red. masses -- 1.1794 1.1627 1.9767 Frc consts -- 0.9802 0.9723 1.6739 IR Inten -- 65.4215 0.0073 235.5028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 6 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.13 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 8 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 11 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 12 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 15 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 16 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 18 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5720 1233.9296 1290.5983 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3208 4.8168 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 6 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 7 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 9 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 10 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 11 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.01 0.03 14 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 15 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 16 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 17 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0024 1324.0214 1370.2922 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5256 9.8571 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 7 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 11 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 15 1 -0.02 0.07 -0.03 0.13 -0.27 0.13 0.13 -0.29 0.13 16 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 17 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 18 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1403 1459.6292 1461.2504 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5775 IR Inten -- 2.7884 5.4390 58.7441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 6 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 8 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 9 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 10 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 15 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 16 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 18 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5645 1518.1585 1539.0050 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6958 0.8050 9.8818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 5 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 6 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 11 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 12 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 16 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 17 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 18 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9725 1573.4631 1613.1474 Red. masses -- 2.6936 1.2347 3.8025 Frc consts -- 3.9068 1.8010 5.8300 IR Inten -- 18.6362 1.1972 1.7835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.22 5 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 6 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 7 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 8 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 9 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 10 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 13 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 14 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 15 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 16 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 17 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 18 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.36 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7181 3016.5024 3032.3307 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.6954 36.2141 76.4946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 14 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.16 0.42 15 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 16 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 17 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.15 0.41 18 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4214 3058.2878 3111.4759 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7293 54.7728 40.9662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 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 1 -0.36 -0.13 0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 16 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 17 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 18 1 0.35 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3567 3163.3344 3182.8080 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0044 2.4065 29.6854 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 0.26 0.31 0.49 6 1 0.13 -0.16 0.24 0.08 -0.10 0.16 -0.26 0.31 -0.49 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.62 0.03 -0.09 0.66 0.03 -0.04 0.31 0.02 12 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6399 3240.2373 3259.6196 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2835 0.3586 8.2282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.52 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 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 9 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 0.20 0.44 0.51 11 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 0.00 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.877091806.438931945.95233 X 0.99964 -0.00001 0.02684 Y 0.00001 1.00000 -0.00001 Z -0.02684 0.00001 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): 1.95344 0.99906 0.92743 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.2 (Joules/Mol) 121.38772 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.96 189.69 233.96 241.23 (Kelvin) 334.60 380.65 562.78 759.00 790.30 838.20 859.49 1008.57 1071.35 1123.97 1176.32 1177.45 1205.12 1222.08 1247.16 1332.10 1383.32 1383.72 1398.65 1450.48 1463.05 1474.68 1513.38 1542.85 1554.14 1599.02 1674.69 1708.77 1714.05 1724.85 1744.62 1775.35 1856.88 1877.61 1904.97 1971.54 2021.68 2100.08 2102.41 2134.52 2184.29 2214.28 2257.40 2263.86 2320.96 4268.44 4340.07 4362.84 4364.41 4400.19 4476.71 4547.04 4551.33 4579.35 4602.12 4661.97 4689.86 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158438 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= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.632 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 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 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 0.133011D-72 -72.876114 -167.803453 Total V=0 0.126356D+17 16.101596 37.075296 Vib (Bot) 0.279689D-86 -86.553324 -199.296395 Vib (Bot) 1 0.313251D+01 0.495893 1.141836 Vib (Bot) 2 0.184172D+01 0.265225 0.610702 Vib (Bot) 3 0.154555D+01 0.189084 0.435383 Vib (Bot) 4 0.124225D+01 0.094207 0.216920 Vib (Bot) 5 0.120290D+01 0.080229 0.184735 Vib (Bot) 6 0.845963D+00 -0.072649 -0.167280 Vib (Bot) 7 0.732493D+00 -0.135197 -0.311302 Vib (Bot) 8 0.458601D+00 -0.338565 -0.779574 Vib (Bot) 9 0.303863D+00 -0.517322 -1.191178 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252122 Vib (Bot) 11 0.260888D+00 -0.583547 -1.343666 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383771 Vib (V=0) 0.265696D+03 2.424386 5.582354 Vib (V=0) 1 0.367217D+01 0.564922 1.300782 Vib (V=0) 2 0.240839D+01 0.381727 0.878958 Vib (V=0) 3 0.212442D+01 0.327240 0.753499 Vib (V=0) 4 0.183909D+01 0.264604 0.609273 Vib (V=0) 5 0.180268D+01 0.255918 0.589273 Vib (V=0) 6 0.148268D+01 0.171046 0.393849 Vib (V=0) 7 0.138687D+01 0.142037 0.327052 Vib (V=0) 8 0.117847D+01 0.071317 0.164213 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 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 0.000004465 0.000001296 0.000003253 2 6 0.000000745 0.000000675 -0.000001929 3 6 -0.000000728 -0.000000625 0.000002000 4 6 -0.000000702 -0.000001490 -0.000000937 5 1 0.000000491 0.000000551 -0.000000265 6 1 0.000000874 0.000000021 -0.000000045 7 6 -0.000007520 -0.000002876 0.000004889 8 1 -0.000004743 0.000000701 -0.000002098 9 6 -0.000002975 -0.000003671 0.000003060 10 1 0.000000029 0.000000907 0.000001502 11 1 -0.000000338 0.000000082 -0.000001584 12 1 0.000001637 -0.000000321 0.000000737 13 6 -0.000000229 0.000002486 0.000001135 14 1 -0.000001255 -0.000000151 -0.000000985 15 1 -0.000000391 0.000001222 -0.000002154 16 6 -0.000002514 -0.000003857 -0.000002499 17 1 -0.000001042 -0.000000781 -0.000001314 18 1 -0.000000201 -0.000000285 -0.000001633 19 8 0.000000214 0.000008115 -0.000002537 20 8 0.000003857 0.000011376 -0.000000651 21 6 0.000009423 -0.000010811 -0.000000929 22 1 -0.000000202 -0.000003628 0.000002206 23 1 0.000001104 0.000001062 0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011376 RMS 0.000003181 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010578 RMS 0.000001799 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 0.09060 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24540 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31354 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42544 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56947 0.56941 -0.17309 0.17306 0.15254 D63 D3 D33 D20 D46 1 -0.15254 -0.12041 0.12039 0.11464 -0.11463 Angle between quadratic step and forces= 81.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015875 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34805 0.00000 0.00000 0.00028 0.00028 4.34833 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R7 2.61306 0.00000 0.00000 0.00001 0.00001 2.61306 R8 4.34859 0.00000 0.00000 -0.00027 -0.00027 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63217 -0.00001 0.00000 -0.00004 -0.00004 2.63212 R15 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68443 -0.00001 0.00000 -0.00003 -0.00003 2.68440 R23 2.68437 0.00000 0.00000 0.00003 0.00003 2.68440 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 1.69855 0.00000 0.00000 -0.00006 -0.00006 1.69849 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A7 1.73618 0.00000 0.00000 0.00008 0.00008 1.73626 A8 1.64402 0.00000 0.00000 -0.00008 -0.00008 1.64393 A9 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A10 1.69841 0.00000 0.00000 0.00008 0.00008 1.69849 A11 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A12 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A13 1.73634 0.00000 0.00000 -0.00008 -0.00008 1.73626 A14 1.64388 0.00000 0.00000 0.00006 0.00006 1.64394 A15 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A19 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A20 1.86843 0.00000 0.00000 -0.00005 -0.00005 1.86838 A21 1.78480 0.00000 0.00000 0.00004 0.00004 1.78483 A22 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A23 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A24 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A25 1.86833 0.00000 0.00000 0.00005 0.00005 1.86838 A26 1.54599 0.00000 0.00000 0.00006 0.00006 1.54605 A27 1.78489 0.00000 0.00000 -0.00005 -0.00005 1.78483 A28 2.22091 0.00000 0.00000 -0.00003 -0.00003 2.22089 A29 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A30 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A31 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A32 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A35 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93667 A36 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A37 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A38 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A39 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A40 1.93665 0.00000 0.00000 0.00001 0.00001 1.93667 A41 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A43 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 A44 1.84723 -0.00001 0.00000 -0.00002 -0.00002 1.84721 A45 1.87258 0.00001 0.00000 0.00002 0.00002 1.87260 A46 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A47 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A48 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A50 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -1.15243 0.00000 0.00000 0.00009 0.00009 -1.15234 D2 -2.98727 0.00000 0.00000 0.00003 0.00003 -2.98724 D3 0.58100 0.00000 0.00000 -0.00004 -0.00004 0.58096 D4 1.73964 0.00000 0.00000 0.00005 0.00005 1.73970 D5 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D6 -2.81011 0.00000 0.00000 -0.00007 -0.00007 -2.81018 D7 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D8 2.89305 0.00000 0.00000 -0.00006 -0.00006 2.89298 D9 -2.89295 0.00000 0.00000 -0.00004 -0.00004 -2.89298 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -3.04003 0.00000 0.00000 0.00017 0.00017 -3.03987 D12 0.99634 0.00000 0.00000 0.00017 0.00017 0.99651 D13 -1.00163 0.00000 0.00000 0.00018 0.00018 -1.00145 D14 -0.92588 0.00000 0.00000 0.00016 0.00016 -0.92572 D15 3.11049 0.00000 0.00000 0.00017 0.00017 3.11066 D16 1.11252 0.00000 0.00000 0.00017 0.00017 1.11270 D17 1.11960 0.00000 0.00000 0.00015 0.00015 1.11975 D18 -1.12721 0.00000 0.00000 0.00015 0.00015 -1.12706 D19 -3.12518 0.00000 0.00000 0.00016 0.00016 -3.12502 D20 -0.55074 0.00000 0.00000 0.00027 0.00027 -0.55048 D21 -2.72568 0.00000 0.00000 0.00026 0.00026 -2.72542 D22 1.55782 0.00000 0.00000 0.00027 0.00027 1.55809 D23 1.21327 0.00000 0.00000 0.00015 0.00015 1.21342 D24 -0.96167 0.00000 0.00000 0.00015 0.00015 -0.96153 D25 -2.96135 0.00000 0.00000 0.00015 0.00015 -2.96120 D26 3.00514 0.00000 0.00000 0.00020 0.00020 3.00534 D27 0.83020 0.00000 0.00000 0.00019 0.00019 0.83039 D28 -1.16948 0.00000 0.00000 0.00020 0.00020 -1.16928 D29 1.15227 0.00000 0.00000 0.00008 0.00008 1.15234 D30 -1.73976 0.00000 0.00000 0.00007 0.00007 -1.73970 D31 2.98720 0.00000 0.00000 0.00004 0.00004 2.98724 D32 0.09517 0.00000 0.00000 0.00003 0.00003 0.09520 D33 -0.58093 0.00000 0.00000 -0.00003 -0.00003 -0.58096 D34 2.81023 0.00000 0.00000 -0.00004 -0.00004 2.81018 D35 -0.99669 0.00000 0.00000 0.00018 0.00018 -0.99651 D36 3.03969 0.00000 0.00000 0.00018 0.00018 3.03987 D37 1.00125 0.00000 0.00000 0.00020 0.00020 1.00145 D38 -3.11083 0.00000 0.00000 0.00017 0.00017 -3.11066 D39 0.92555 0.00000 0.00000 0.00017 0.00017 0.92572 D40 -1.11289 0.00000 0.00000 0.00019 0.00019 -1.11270 D41 1.12689 0.00000 0.00000 0.00017 0.00017 1.12706 D42 -1.11992 0.00000 0.00000 0.00017 0.00017 -1.11975 D43 3.12483 0.00000 0.00000 0.00019 0.00019 3.12502 D44 2.72518 0.00000 0.00000 0.00025 0.00025 2.72543 D45 -1.55834 0.00000 0.00000 0.00025 0.00025 -1.55809 D46 0.55021 0.00000 0.00000 0.00026 0.00026 0.55048 D47 0.96141 0.00000 0.00000 0.00012 0.00012 0.96153 D48 2.96107 0.00000 0.00000 0.00012 0.00012 2.96120 D49 -1.21356 0.00000 0.00000 0.00014 0.00014 -1.21342 D50 -0.83057 0.00000 0.00000 0.00018 0.00018 -0.83039 D51 1.16910 0.00000 0.00000 0.00018 0.00018 1.16928 D52 -3.00553 0.00000 0.00000 0.00019 0.00019 -3.00534 D53 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D54 1.77295 0.00000 0.00000 -0.00010 -0.00010 1.77285 D55 -1.91776 0.00000 0.00000 -0.00018 -0.00018 -1.91794 D56 -1.77268 0.00000 0.00000 -0.00017 -0.00017 -1.77285 D57 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D58 2.59253 0.00000 0.00000 -0.00014 -0.00014 2.59240 D59 1.91813 0.00000 0.00000 -0.00019 -0.00019 1.91794 D60 -2.59231 0.00000 0.00000 -0.00009 -0.00009 -2.59239 D61 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D62 2.16062 0.00000 0.00000 0.00003 0.00003 2.16065 D63 -2.47180 0.00000 0.00000 0.00005 0.00005 -2.47174 D64 0.18709 0.00000 0.00000 0.00008 0.00008 0.18717 D65 -2.16080 0.00000 0.00000 0.00015 0.00015 -2.16065 D66 -0.18735 0.00000 0.00000 0.00019 0.00019 -0.18717 D67 2.47162 0.00000 0.00000 0.00012 0.00012 2.47174 D68 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D69 2.16767 0.00000 0.00000 -0.00035 -0.00035 2.16732 D70 -2.09696 0.00000 0.00000 -0.00036 -0.00036 -2.09732 D71 -2.16698 0.00000 0.00000 -0.00034 -0.00034 -2.16732 D72 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D73 2.01890 0.00000 0.00000 -0.00035 -0.00035 2.01855 D74 2.09767 0.00000 0.00000 -0.00035 -0.00035 2.09732 D75 -2.01820 0.00000 0.00000 -0.00035 -0.00035 -2.01855 D76 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D77 -0.30148 0.00000 0.00000 0.00004 0.00004 -0.30144 D78 1.78320 0.00000 0.00000 0.00005 0.00005 1.78325 D79 -2.37607 0.00000 0.00000 0.00003 0.00003 -2.37604 D80 0.30158 0.00000 0.00000 -0.00014 -0.00014 0.30144 D81 -1.78311 0.00000 0.00000 -0.00014 -0.00014 -1.78325 D82 2.37616 0.00000 0.00000 -0.00013 -0.00013 2.37603 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000632 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-2.951760D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3009 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3012 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1316 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7626 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3197 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.001 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6664 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4757 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1954 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9491 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3117 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0001 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6709 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4849 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1873 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9486 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5419 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7619 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1303 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5823 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0533 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2612 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2471 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4612 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9514 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0476 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5789 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2665 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.249 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.95 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4633 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1647 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0586 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8253 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3234 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9637 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1833 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8258 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1652 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0573 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.962 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1844 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3243 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8367 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8385 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2911 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8914 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5607 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8899 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5617 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.584 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0296 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.158 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2887 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6743 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4541 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0074 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0042 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7594 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7538 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0015 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.181 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.086 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3889 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0492 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2178 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7429 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1484 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5845 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0595 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5552 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1702 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2566 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5152 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0998 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.673 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1817 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5667 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -67.0065 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0201 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6812 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1541 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4529 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2847 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0141 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.1062 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1613 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3674 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2372 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0303 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7636 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.566 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1665 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0396 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1413 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2862 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.525 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0846 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6571 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5318 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.588 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9845 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.2044 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.012 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5828 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8796 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5671 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0036 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5412 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.9009 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5283 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0093 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.7943 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6235 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7196 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.8049 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7346 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6135 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.02 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1984 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1468 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1585 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0199 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6746 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1874 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6341 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0206 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2733 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1697 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1387 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2792 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.1648 -DE/DX = 0.0 ! ! 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I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 9 minutes 10.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 18:12:51 2018.